iterations/neb0_image04_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 20:42:54
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.662 0.002- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.410 0.912 0.002- 11 2.77 15 2.77 4 2.77 8 2.77 1 2.77 3 2.77 23 2.78 21 2.78
19 2.78
3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 2 2.77 12 2.77 4 2.77 19 2.78 25 2.78
26 2.79
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 2.78 32 2.78
26 2.79
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.79
6 0.910 0.162 0.002- 5 2.77 7 2.77 13 2.77 8 2.77 9 2.77 4 2.77 29 2.78 24 2.79
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 2.78 29 2.78
25 2.79
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.78 24 2.78
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 2.78 32 2.78
28 2.79
10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 16 2.77 9 2.77 17 2.78 20 2.79
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 2.78 21 2.78
17 2.78
12 0.160 0.662 0.002- 14 2.77 3 2.77 16 2.77 10 2.77 9 2.77 4 2.77 26 2.78 28 2.79
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 2.78 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 2.78 25 2.78
27 2.79
15 0.410 0.162 0.002- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.78 22 2.78
21 2.78
16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.78 22 2.78
27 2.79
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.78 1 2.78 11 2.78
18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.493 0.745 0.080- 38 2.76 45 2.76 23 2.77 41 2.77 21 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.993 0.495 0.080- 36 2.76 35 2.77 34 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.78 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 2.78 2 2.78 15 2.78
22 0.243 0.245 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 20 2.77 27 2.77 33 2.77 21 2.77
23 2.77 16 2.78 15 2.78 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 2.78 2 2.78 8 2.78
24 0.993 0.245 0.080- 44 2.76 46 2.76 35 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.78 8 2.78 6 2.79
25 0.493 0.496 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 43 2.77 18 2.77
29 2.77 14 2.78 3 2.78 7 2.79
26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 27 2.77 32 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.79 4 2.79
27 0.243 0.495 0.080- 34 2.77 28 2.77 43 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77
33 2.77 16 2.79 12 2.79 14 2.79
28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 34 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 2.77 13 2.78 6 2.78 7 2.78
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.79
31 0.493 0.245 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 2.78 14 2.78 13 2.79
32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.78
47 2.78 9 2.78 4 2.78 6 2.79
33 0.327 0.328 0.158- 43 2.77 34 2.77 31 2.77 35 2.77 42 2.77 22 2.77 27 2.77 37 2.77
39 2.78 51 2.79 49 2.80 50 2.80
34 0.077 0.578 0.158- 47 2.76 27 2.77 43 2.77 33 2.77 20 2.77 35 2.77 28 2.77 40 2.78
36 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 2.77 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
40 2.78 55 2.78 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 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 2.77 45 2.77 35 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 55 2.79 54 2.80 56 2.80
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 41 2.76 25 2.77 44 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.80 60 2.82 52 2.82
43 0.327 0.578 0.158- 47 2.76 34 2.77 33 2.77 27 2.77 45 2.77 25 2.77 41 2.77 42 2.77
26 2.78 62 2.80 53 2.81 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 18 2.77 46 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 39 2.77 43 2.77 38 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.077 0.078 0.158- 32 2.76 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78
47 2.78 57 2.80 59 2.80 63 2.81
47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 32 2.78
48 2.78 54 2.80 63 2.80 53 2.80
48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 53 2.80 51 2.80
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 51 2.77 57 2.78 49 2.78 39 2.80 37 2.80
33 2.80
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.77 35 2.78 33 2.79 53 2.80 55 2.80 49 2.80
34 2.81
52 0.661 0.160 0.237- 49 2.75 54 2.75 60 2.77 56 2.77 59 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.661 0.238- 68 2.54 54 2.78 63 2.78 55 2.79 62 2.80 51 2.80 49 2.80 47 2.80
34 2.80 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 47 2.80 40 2.80
48 2.80
55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 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 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.661 0.410 0.238- 65 2.72 49 2.76 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 50 2.76 63 2.76 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.22 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 54 2.79 47 2.80 45 2.80
46 2.81
64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.593 0.342 0.320- 71 1.38 66 2.26 60 2.72
66 0.450 0.571 0.307- 69 1.08 62 2.22 65 2.26
67 0.252 0.510 0.325- 70 1.05 68 1.51 72 1.54
68 0.131 0.657 0.324- 70 0.96 67 1.51 53 2.54
69 0.442 0.562 0.344- 66 1.08
70 0.149 0.568 0.313- 68 0.96 67 1.05
71 0.624 0.355 0.365- 65 1.38
72 0.324 0.477 0.373- 67 1.54
73 0.464 0.462 0.383-
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)
0.659854120 0.662108530 0.001795710
0.409856010 0.912127740 0.001778060
0.409905480 0.662088410 0.001825030
0.159879710 0.912145850 0.001811880
0.909852910 0.412069720 0.001808500
0.909859030 0.162111770 0.001782730
0.659918450 0.412086490 0.001786410
0.159848210 0.162072080 0.001771480
0.909847520 0.912139720 0.001826280
0.909834310 0.662106980 0.001812030
0.659833110 0.912102500 0.001814360
0.159875910 0.662092000 0.001797100
0.659903790 0.162084860 0.001788990
0.409909300 0.412074590 0.001831280
0.409880840 0.162082420 0.001817240
0.159869830 0.412066920 0.001815970
0.743217370 0.745374200 0.080227930
0.743219720 0.495378650 0.080236750
0.493157920 0.745483980 0.080239360
0.993374580 0.495420190 0.080270210
0.493189520 0.995353020 0.080244260
0.243236740 0.245451060 0.080257980
0.243285440 0.995369070 0.080196320
0.993347540 0.245432600 0.080243540
0.493002180 0.495518450 0.080291410
0.243178550 0.745238090 0.080297510
0.243122910 0.495460790 0.080369720
0.993426760 0.745135380 0.080306880
0.743213030 0.245399940 0.080220370
0.743231940 0.995326580 0.080240010
0.493033680 0.245447040 0.080268400
0.993390680 0.995075330 0.080302330
0.326877030 0.328325700 0.158176940
0.077089400 0.577957460 0.158135090
0.077002790 0.328219920 0.157886920
0.826842960 0.577702600 0.157645580
0.577011470 0.078263740 0.157728240
0.576829320 0.827868060 0.157746410
0.326756780 0.077989770 0.157689460
0.826692400 0.828209130 0.157674960
0.576964860 0.577592260 0.157794210
0.576864350 0.328249870 0.157765590
0.326508180 0.578218560 0.158280660
0.826809000 0.327863840 0.157785310
0.326729690 0.828073960 0.157713430
0.076502730 0.078130000 0.157624850
0.077257550 0.827217880 0.158216700
0.826754950 0.078366700 0.157687750
0.413001590 0.408977890 0.237309690
0.411196120 0.159190620 0.236851890
0.160314840 0.408542550 0.236970090
0.660777410 0.160249070 0.237409810
0.159739550 0.661168160 0.237592690
0.909072010 0.911871430 0.236806030
0.908041240 0.661326950 0.236457080
0.660061590 0.910618040 0.236974950
0.160611550 0.159677090 0.236870380
0.909903920 0.410258150 0.236920750
0.910688850 0.160408770 0.237064640
0.661054680 0.410015920 0.237840630
0.410731320 0.910171900 0.237011280
0.411894800 0.661069910 0.237104400
0.160874310 0.911322340 0.236928510
0.660409680 0.660454860 0.237086760
0.593079810 0.341564720 0.319790170
0.450057280 0.571384750 0.307446530
0.251876170 0.509900240 0.325151830
0.130513380 0.657142230 0.324333960
0.442323980 0.561620440 0.344176870
0.148992600 0.567978630 0.312972370
0.624128070 0.355239580 0.364691390
0.323894990 0.476615660 0.372615590
0.463873910 0.461875080 0.382775000
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)
0.65985412 0.66210853 0.00179571
0.40985601 0.91212774 0.00177806
0.40990548 0.66208841 0.00182503
0.15987971 0.91214585 0.00181188
0.90985291 0.41206972 0.00180850
0.90985903 0.16211177 0.00178273
0.65991845 0.41208649 0.00178641
0.15984821 0.16207208 0.00177148
0.90984752 0.91213972 0.00182628
0.90983431 0.66210698 0.00181203
0.65983311 0.91210250 0.00181436
0.15987591 0.66209200 0.00179710
0.65990379 0.16208486 0.00178899
0.40990930 0.41207459 0.00183128
0.40988084 0.16208242 0.00181724
0.15986983 0.41206692 0.00181597
0.74321737 0.74537420 0.08022793
0.74321972 0.49537865 0.08023675
0.49315792 0.74548398 0.08023936
0.99337458 0.49542019 0.08027021
0.49318952 0.99535302 0.08024426
0.24323674 0.24545106 0.08025798
0.24328544 0.99536907 0.08019632
0.99334754 0.24543260 0.08024354
0.49300218 0.49551845 0.08029141
0.24317855 0.74523809 0.08029751
0.24312291 0.49546079 0.08036972
0.99342676 0.74513538 0.08030688
0.74321303 0.24539994 0.08022037
0.74323194 0.99532658 0.08024001
0.49303368 0.24544704 0.08026840
0.99339068 0.99507533 0.08030233
0.32687703 0.32832570 0.15817694
0.07708940 0.57795746 0.15813509
0.07700279 0.32821992 0.15788692
0.82684296 0.57770260 0.15764558
0.57701147 0.07826374 0.15772824
0.57682932 0.82786806 0.15774641
0.32675678 0.07798977 0.15768946
0.82669240 0.82820913 0.15767496
0.57696486 0.57759226 0.15779421
0.57686435 0.32824987 0.15776559
0.32650818 0.57821856 0.15828066
0.82680900 0.32786384 0.15778531
0.32672969 0.82807396 0.15771343
0.07650273 0.07813000 0.15762485
0.07725755 0.82721788 0.15821670
0.82675495 0.07836670 0.15768775
0.41300159 0.40897789 0.23730969
0.41119612 0.15919062 0.23685189
0.16031484 0.40854255 0.23697009
0.66077741 0.16024907 0.23740981
0.15973955 0.66116816 0.23759269
0.90907201 0.91187143 0.23680603
0.90804124 0.66132695 0.23645708
0.66006159 0.91061804 0.23697495
0.16061155 0.15967709 0.23687038
0.90990392 0.41025815 0.23692075
0.91068885 0.16040877 0.23706464
0.66105468 0.41001592 0.23784063
0.41073132 0.91017190 0.23701128
0.41189480 0.66106991 0.23710440
0.16087431 0.91132234 0.23692851
0.66040968 0.66045486 0.23708676
0.59307981 0.34156472 0.31979017
0.45005728 0.57138475 0.30744653
0.25187617 0.50990024 0.32515183
0.13051338 0.65714223 0.32433396
0.44232398 0.56162044 0.34417687
0.14899260 0.56797863 0.31297237
0.62412807 0.35523958 0.36469139
0.32389499 0.47661566 0.37261559
0.46387391 0.46187508 0.38277500
position of ions in cartesian coordinates (Angst):
10.98610063 6.35725901 0.05216971
9.60036563 8.75782751 0.05165693
8.21483384 6.35706583 0.05302152
6.82900410 8.75800139 0.05263949
12.37173452 3.95650233 0.05254129
10.98617324 1.55652203 0.05179261
9.60082944 3.95666335 0.05189952
2.67065922 1.55614094 0.05146577
15.14378728 8.75794253 0.05305784
13.75759709 6.35724413 0.05264384
12.37169651 8.75758516 0.05271154
5.44280122 6.35710030 0.05221009
8.21479564 1.55626365 0.05197448
6.82893735 3.95654909 0.05320310
5.44280298 1.55624022 0.05279521
4.05673255 3.95647545 0.05275831
12.37191953 7.15673736 2.33081492
10.98610802 4.75639604 2.33107116
9.60014430 7.15779141 2.33114699
13.75977990 4.75679488 2.33204326
10.98563091 9.55691804 2.33128935
4.05738652 2.35670724 2.33168795
8.21505865 9.55707215 2.32989657
12.37368667 2.35652999 2.33126843
8.21274647 4.75773833 2.33265917
6.82728526 7.15543049 2.33283639
5.44204067 4.75718471 2.33493426
15.14464182 7.15444432 2.33310861
9.60028964 2.35621640 2.33059528
13.75767933 9.55666418 2.33116587
6.82683761 2.35666864 2.33199067
16.52977115 9.55425179 2.33297642
5.44410928 3.15243109 4.59542172
4.05856004 5.54927947 4.59420587
2.67319250 3.15141544 4.58699594
12.36958903 5.54683242 4.57998443
6.83111878 0.75145213 4.58238590
10.98449258 7.94880514 4.58291378
4.05505164 0.74882160 4.58125925
13.75658994 7.95207993 4.58083799
9.59860418 5.54577299 4.58430249
8.21527302 3.15170301 4.58347101
6.82528819 5.55178643 4.59843503
10.98424411 3.14799653 4.58404392
8.21280470 7.95078209 4.58195563
1.28128769 0.75016802 4.57938217
5.44218671 7.94256241 4.59657684
9.60057021 0.75244071 4.58120957
6.84605485 3.92681601 6.89441902
5.44135481 1.52847450 6.88111882
4.04212916 3.92263608 6.88455282
8.21430476 1.53863725 6.89732774
5.43616815 6.34823002 6.90264085
15.13370203 8.75536654 6.87978648
13.73339345 6.34975464 6.86964864
12.36600061 8.74333207 6.88469401
2.66584579 1.53314536 6.88165600
12.36225772 3.93910847 6.88311937
10.98593288 1.54017061 6.88729972
9.60194861 3.93678269 6.90984410
9.59922800 8.73904844 6.88574949
8.23124323 6.34728666 6.88845485
6.83546604 8.75009443 6.88334482
10.98309304 6.34138124 6.88794236
8.46886238 3.27954602 9.29067595
8.15718167 5.48617136 8.93206343
5.61913153 4.89582561 9.44644511
5.08982303 6.30957490 9.42268401
8.01731540 5.39241898 9.99916842
4.80042640 5.45346737 9.09260241
8.88889718 3.41084568 10.59516472
6.23308553 4.57624251 10.82538184
7.70330399 4.43471030 11.12053721
--------------------------------------------------------------------------------------------------------
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 4597 (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) : 0.4232394E+04 (-0.2538850E+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] -14326.532398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438830
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -406200.76782899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47826016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00162746
eigenvalues EBANDS = 2481.41371560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.39374032 eV
energy without entropy = 4232.39211286 energy(sigma->0) = 4232.39319783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4333375E+04 (-0.3926078E+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] -14326.532398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438830
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -406200.76782899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47826016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00157841
eigenvalues EBANDS = -1851.95848821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98166936 eV
energy without entropy = -100.98009095 energy(sigma->0) = -100.98114323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3234743E+03 (-0.3023900E+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] -14326.532398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438830
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -406200.76782899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47826016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00523201
eigenvalues EBANDS = -2175.43961555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.45598628 eV
energy without entropy = -424.46121829 energy(sigma->0) = -424.45773029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8593398E+01 (-0.8484409E+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] -14326.532398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438830
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -406200.76782899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47826016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00900230
eigenvalues EBANDS = -2184.03678354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.04938398 eV
energy without entropy = -433.05838628 energy(sigma->0) = -433.05238475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.3028954E+00 (-0.3019802E+00)
number of electron 674.0000010 magnetization 69.8203275
augmentation part 188.5151659 magnetization 54.2675618
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14326.532398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10055E+02 rms(broyden)= 0.10055E+02
rms(prec ) = 0.10126E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438830
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -406200.76782899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47826016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00907863
eigenvalues EBANDS = -2184.33975532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35227943 eV
energy without entropy = -433.36135806 energy(sigma->0) = -433.35530564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9666
total energy-change (2. order) : 0.5250792E+02 (-0.1103437E+02)
number of electron 674.0000011 magnetization 67.0977205
augmentation part 199.2437981 magnetization 49.6648831
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.620822 electrons x Angstroem
Tr[quadrupol] -14315.605058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011276 eV
added-field ion interaction 1.326788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72689E+01 rms(broyden)= 0.72683E+01
rms(prec ) = 0.77707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96785025
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405419.00007472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.40092498
PAW double counting = 52132.72308038 -50424.43230542
entropy T*S EENTRO = 0.02215459
eigenvalues EBANDS = -2831.27764129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.84435715 eV
energy without entropy = -380.86651174 energy(sigma->0) = -380.85174201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.4244085E+03 (-0.4523737E+02)
number of electron 674.0000009 magnetization 65.5976523
augmentation part 181.4671310 magnetization 47.9861470
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.547686 electrons x Angstroem
Tr[quadrupol] -14333.657188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.254251 eV
added-field ion interaction -111.672956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15606E+02 rms(broyden)= 0.15605E+02
rms(prec ) = 0.20600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
1.0491 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1240.72513168
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -406204.26551261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.02476997
PAW double counting = 56130.08671645 -54455.36690629
entropy T*S EENTRO = -0.00318715
eigenvalues EBANDS = -2310.20554101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.25287488 eV
energy without entropy = -805.24968773 energy(sigma->0) = -805.25181250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9940
total energy-change (2. order) : 0.3135837E+03 (-0.1000738E+02)
number of electron 674.0000011 magnetization 62.7016078
augmentation part 195.5683238 magnetization 50.8065070
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.524797 electrons x Angstroem
Tr[quadrupol] -14330.156159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068019 eV
added-field ion interaction 39.654241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89971E+01 rms(broyden)= 0.89967E+01
rms(prec ) = 0.10100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
1.4091 0.3353 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.23855946
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405965.03188436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.96978029
PAW double counting = 58140.46793888 -56489.53683848
entropy T*S EENTRO = 0.00021859
eigenvalues EBANDS = -2364.52862088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.66919241 eV
energy without entropy = -491.66941100 energy(sigma->0) = -491.66926527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.6345827E+02 (-0.7168560E+01)
number of electron 674.0000010 magnetization 60.3546518
augmentation part 199.9682505 magnetization 50.1451891
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.856708 electrons x Angstroem
Tr[quadrupol] -14309.695279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021472 eV
added-field ion interaction -17.167537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62112E+01 rms(broyden)= 0.62111E+01
rms(prec ) = 0.84907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
1.6832 0.6542 0.3510 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.46332908
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405305.75578296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.37825049
PAW double counting = 60973.19429044 -59352.58984172
entropy T*S EENTRO = -0.00339249
eigenvalues EBANDS = -2878.64943237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.21092545 eV
energy without entropy = -428.20753296 energy(sigma->0) = -428.20979462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.5868535E+02 (-0.3124175E+01)
number of electron 674.0000011 magnetization 58.2892833
augmentation part 199.6026387 magnetization 42.6116613
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -1.440566 electrons x Angstroem
Tr[quadrupol] -14337.921655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.060712 eV
added-field ion interaction -20.271205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23535E+01 rms(broyden)= 0.23530E+01
rms(prec ) = 0.27231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
1.9177 0.6120 0.6120 0.3274 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.32042097
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405970.26920863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82600293
PAW double counting = 61192.21379460 -59566.00612892
entropy T*S EENTRO = -0.03885136
eigenvalues EBANDS = -2161.32325778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.52557410 eV
energy without entropy = -369.48672274 energy(sigma->0) = -369.51262364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.1285108E+01 (-0.1313847E+01)
number of electron 674.0000011 magnetization 56.8251134
augmentation part 201.2159484 magnetization 40.9650246
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.330669 electrons x Angstroem
Tr[quadrupol] -14332.588700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003199 eV
added-field ion interaction -3.666475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23784E+01 rms(broyden)= 0.23780E+01
rms(prec ) = 0.26348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.1183 0.6114 0.5118 0.5118 0.2990 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98266338
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405802.51726886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87810461
PAW double counting = 61842.90858978 -60222.18948489
entropy T*S EENTRO = -0.01547125
eigenvalues EBANDS = -2339.03925256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.24046569 eV
energy without entropy = -368.22499445 energy(sigma->0) = -368.23530861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.1654464E+01 (-0.3661592E+00)
number of electron 674.0000011 magnetization 55.2207371
augmentation part 201.1629204 magnetization 37.7125837
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.267355 electrons x Angstroem
Tr[quadrupol] -14331.677616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002091 eV
added-field ion interaction 7.750586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20163E+01 rms(broyden)= 0.20162E+01
rms(prec ) = 0.25382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.1891 0.5679 0.5679 0.6546 0.1212 0.2976 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.40083254
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405794.70366066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83595423
PAW double counting = 62237.78716839 -60620.13337414
entropy T*S EENTRO = 0.00598634
eigenvalues EBANDS = -2355.83949039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.89492960 eV
energy without entropy = -369.90091594 energy(sigma->0) = -369.89692505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.2098658E+01 (-0.2476095E+00)
number of electron 674.0000011 magnetization 53.6160499
augmentation part 200.9111117 magnetization 37.7034135
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.399389 electrons x Angstroem
Tr[quadrupol] -14327.528848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004667 eV
added-field ion interaction 12.769855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13663E+01 rms(broyden)= 0.13662E+01
rms(prec ) = 0.14492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
2.0976 0.7085 0.7085 0.6048 0.6048 0.1212 0.2763 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.41752610
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405732.92340041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91856085
PAW double counting = 62521.78163835 -60906.43258081
entropy T*S EENTRO = -0.00381684
eigenvalues EBANDS = -2419.50316862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.99358729 eV
energy without entropy = -371.98977046 energy(sigma->0) = -371.99231501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.5068017E+01 (-0.1810366E+00)
number of electron 674.0000011 magnetization 52.4770951
augmentation part 200.7735425 magnetization 36.3005804
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.428957 electrons x Angstroem
Tr[quadrupol] -14324.106041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005383 eV
added-field ion interaction 8.595849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13652E+01 rms(broyden)= 0.13651E+01
rms(prec ) = 0.15365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
2.0146 0.8996 0.8996 0.5312 0.5312 0.1212 0.2758 0.2712 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24280394
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405676.01886008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83990066
PAW double counting = 62346.94722969 -60728.99759832
entropy T*S EENTRO = -0.00039021
eigenvalues EBANDS = -2476.82634452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06160476 eV
energy without entropy = -377.06121454 energy(sigma->0) = -377.06147469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.2887495E+01 (-0.9407907E-01)
number of electron 674.0000011 magnetization 49.4654496
augmentation part 200.6105052 magnetization 33.4422471
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.444402 electrons x Angstroem
Tr[quadrupol] -14324.306480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005778 eV
added-field ion interaction 24.816575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10695E+01 rms(broyden)= 0.10694E+01
rms(prec ) = 0.12326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
1.7501 1.3362 1.3362 0.5279 0.5279 0.5955 0.1212 0.3129 0.3129 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.46313518
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405673.18399241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.92347150
PAW double counting = 62169.70780393 -60549.14457570
entropy T*S EENTRO = -0.00578719
eigenvalues EBANDS = -2499.46080904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94909966 eV
energy without entropy = -379.94331247 energy(sigma->0) = -379.94717059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11554
total energy-change (2. order) :-0.7625249E+01 (-0.2462904E+00)
number of electron 674.0000011 magnetization 47.4521132
augmentation part 200.3221944 magnetization 32.6999389
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.660722 electrons x Angstroem
Tr[quadrupol] -14323.788571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012772 eV
added-field ion interaction 44.781856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10807E+01 rms(broyden)= 0.10807E+01
rms(prec ) = 0.11851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.8656 1.8656 0.9174 0.7929 0.5492 0.5492 0.1212 0.3165 0.3165 0.2718
0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.42142170
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405660.86823094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.97020102
PAW double counting = 62175.66797235 -60554.02000708
entropy T*S EENTRO = -0.00195018
eigenvalues EBANDS = -2535.49540919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.57434823 eV
energy without entropy = -387.57239805 energy(sigma->0) = -387.57369817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.2470209E+01 (-0.7160998E-01)
number of electron 674.0000011 magnetization 45.9491487
augmentation part 200.2761233 magnetization 31.4750225
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.777966 electrons x Angstroem
Tr[quadrupol] -14323.551273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017706 eV
added-field ion interaction 57.370634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73502E+00 rms(broyden)= 0.73501E+00
rms(prec ) = 0.78627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
1.9126 1.9126 0.8922 0.8922 0.5733 0.5733 0.4544 0.1212 0.3133 0.2955
0.2955 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.00526554
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405646.30587619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.95858615
PAW double counting = 62220.82263529 -60599.46343596
entropy T*S EENTRO = -0.00167135
eigenvalues EBANDS = -2562.81171478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04455720 eV
energy without entropy = -390.04288585 energy(sigma->0) = -390.04400008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.2079288E+01 (-0.2599662E-01)
number of electron 674.0000011 magnetization 43.6620366
augmentation part 200.3330698 magnetization 29.6574916
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.812506 electrons x Angstroem
Tr[quadrupol] -14323.256533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019314 eV
added-field ion interaction 62.341969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69460E+00 rms(broyden)= 0.69460E+00
rms(prec ) = 0.74205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.0373 2.0373 0.9335 0.9335 0.5657 0.5657 0.5675 0.5675 0.1212 0.3131
0.3131 0.2461 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.97499368
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405632.12917249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.30033896
PAW double counting = 62207.89137128 -60586.68357433
entropy T*S EENTRO = -0.00546348
eigenvalues EBANDS = -2582.22399249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.12384478 eV
energy without entropy = -392.11838130 energy(sigma->0) = -392.12202362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.2541902E+01 (-0.4993420E-01)
number of electron 674.0000011 magnetization 39.1713551
augmentation part 200.3700640 magnetization 26.0038659
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.835848 electrons x Angstroem
Tr[quadrupol] -14322.412902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020439 eV
added-field ion interaction 59.145279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68783E+00 rms(broyden)= 0.68782E+00
rms(prec ) = 0.74896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
2.5651 1.9729 1.2208 1.2208 0.5510 0.5510 0.6619 0.6619 0.1212 0.3098
0.3098 0.2814 0.2455 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.77717790
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405618.14006281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.54435249
PAW double counting = 62167.86308769 -60546.51269684
entropy T*S EENTRO = -0.01204487
eigenvalues EBANDS = -2593.93721478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.66574713 eV
energy without entropy = -394.65370226 energy(sigma->0) = -394.66173217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12601
total energy-change (2. order) :-0.3834023E+01 (-0.1504221E+00)
number of electron 674.0000011 magnetization 35.0267933
augmentation part 200.3472679 magnetization 23.4584803
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.860288 electrons x Angstroem
Tr[quadrupol] -14322.031018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021652 eV
added-field ion interaction 53.174267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64591E+00 rms(broyden)= 0.64590E+00
rms(prec ) = 0.68553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
3.0670 2.0840 1.3549 1.3549 0.5533 0.5533 0.6718 0.6718 0.1212 0.3647
0.2948 0.2948 0.2818 0.2084 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.80495327
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405617.67098781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.00578309
PAW double counting = 62080.28061368 -60458.25101588
entropy T*S EENTRO = -0.01177545
eigenvalues EBANDS = -2590.40899536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.49977037 eV
energy without entropy = -398.48799492 energy(sigma->0) = -398.49584522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12317
total energy-change (2. order) :-0.3679554E+01 (-0.1099498E+00)
number of electron 674.0000011 magnetization 29.2174274
augmentation part 200.2011934 magnetization 18.9295217
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.810124 electrons x Angstroem
Tr[quadrupol] -14322.048592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019200 eV
added-field ion interaction 42.822339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49716E+00 rms(broyden)= 0.49715E+00
rms(prec ) = 0.52601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9070
4.4613 2.2525 1.4932 1.4932 0.7109 0.7109 0.5582 0.5582 0.5437 0.1212
0.3288 0.3088 0.3088 0.2530 0.2091 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.45547622
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405628.63898549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.22844503
PAW double counting = 61985.77792487 -60362.85575384
entropy T*S EENTRO = -0.01491187
eigenvalues EBANDS = -2570.88317309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.17932409 eV
energy without entropy = -402.16441222 energy(sigma->0) = -402.17435347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12979
total energy-change (2. order) :-0.4512347E+01 (-0.1731404E+00)
number of electron 674.0000011 magnetization 25.5117248
augmentation part 199.9914238 magnetization 17.3261327
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.647232 electrons x Angstroem
Tr[quadrupol] -14323.265621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012255 eV
added-field ion interaction 28.418707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47180E+00 rms(broyden)= 0.47178E+00
rms(prec ) = 0.49805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
5.2851 2.3273 1.5458 1.5458 0.7235 0.7235 0.5584 0.5584 0.4777 0.4777
0.1212 0.3030 0.3030 0.2897 0.2587 0.2093 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.05878887
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405659.93156081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68300254
PAW double counting = 61840.74667786 -60216.74671019
entropy T*S EENTRO = -0.02087226
eigenvalues EBANDS = -2527.23265151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.69167140 eV
energy without entropy = -406.67079914 energy(sigma->0) = -406.68471398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.1999996E+01 (-0.6551953E-01)
number of electron 674.0000011 magnetization 24.2473050
augmentation part 199.8919288 magnetization 17.7173214
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.489551 electrons x Angstroem
Tr[quadrupol] -14324.619162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007011 eV
added-field ion interaction 20.034578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49268E+00 rms(broyden)= 0.49267E+00
rms(prec ) = 0.51960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
5.3442 2.3462 1.5580 1.5580 0.7193 0.7193 0.5584 0.5584 0.4816 0.4816
0.1212 0.3026 0.3026 0.2760 0.2684 0.2090 0.2019 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.67990390
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405683.08493933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08924495
PAW double counting = 61756.69350851 -60132.29908072
entropy T*S EENTRO = -0.02842603
eigenvalues EBANDS = -2496.49353300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69166763 eV
energy without entropy = -408.66324160 energy(sigma->0) = -408.68219228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.5200042E+00 (-0.9240973E-02)
number of electron 674.0000011 magnetization 24.5439548
augmentation part 199.8683517 magnetization 18.6547969
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.419926 electrons x Angstroem
Tr[quadrupol] -14325.199507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005159 eV
added-field ion interaction 15.932330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48871E+00 rms(broyden)= 0.48871E+00
rms(prec ) = 0.51404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
5.2917 2.3184 1.5403 1.5403 0.7295 0.7295 0.5580 0.5580 0.3939 0.5116
0.5116 0.1212 0.3023 0.3023 0.3019 0.2612 0.2116 0.2116 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.57950871
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405692.00711856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64468576
PAW double counting = 61732.11560982 -60107.69512321
entropy T*S EENTRO = -0.02860624
eigenvalues EBANDS = -2483.57228223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21167187 eV
energy without entropy = -409.18306562 energy(sigma->0) = -409.20213645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) : 0.8323679E-01 (-0.1088731E-02)
number of electron 674.0000011 magnetization 26.6158059
augmentation part 199.8726438 magnetization 20.5598206
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.430844 electrons x Angstroem
Tr[quadrupol] -14324.985353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005431 eV
added-field ion interaction 15.061069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48834E+00 rms(broyden)= 0.48834E+00
rms(prec ) = 0.51630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
5.2753 2.2743 1.3571 1.5098 1.5098 0.7582 0.7582 0.5572 0.5572 0.5726
0.5726 0.1212 0.3086 0.3086 0.3130 0.2853 0.2510 0.2094 0.2008 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.70797592
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405689.87259246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72112228
PAW double counting = 61737.48576167 -60113.07065057
entropy T*S EENTRO = -0.02865561
eigenvalues EBANDS = -2484.82305038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12843507 eV
energy without entropy = -409.09977947 energy(sigma->0) = -409.11888320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11891
total energy-change (2. order) : 0.5817911E+00 (-0.8503126E-02)
number of electron 674.0000011 magnetization 29.4680757
augmentation part 199.9122618 magnetization 22.1931515
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.532967 electrons x Angstroem
Tr[quadrupol] -14324.044962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008310 eV
added-field ion interaction 18.631006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45922E+00 rms(broyden)= 0.45922E+00
rms(prec ) = 0.47449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
5.3781 2.9930 2.2843 1.5228 1.5228 0.8390 0.8390 0.5564 0.5564 0.6249
0.6249 0.4778 0.1212 0.3247 0.3072 0.3072 0.2713 0.2533 0.2096 0.1989
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.27503352
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405675.87623770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27834539
PAW double counting = 61766.95914189 -60142.57942474
entropy T*S EENTRO = -0.02535213
eigenvalues EBANDS = -2502.32980434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54664401 eV
energy without entropy = -408.52129188 energy(sigma->0) = -408.53819330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12451
total energy-change (2. order) : 0.1898106E+00 (-0.9919203E-02)
number of electron 674.0000011 magnetization 34.3190594
augmentation part 199.9472846 magnetization 25.6305376
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.618475 electrons x Angstroem
Tr[quadrupol] -14323.164529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011191 eV
added-field ion interaction 21.620132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46749E+00 rms(broyden)= 0.46748E+00
rms(prec ) = 0.47483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
5.5239 5.1234 2.3333 1.5270 1.5270 0.9040 0.9040 0.5568 0.5568 0.6468
0.6468 0.5219 0.1212 0.3560 0.3059 0.3059 0.2985 0.2538 0.2431 0.2095
0.1986 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.26127900
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405661.50180659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58990108
PAW double counting = 61790.07930196 -60165.80047774
entropy T*S EENTRO = -0.01375017
eigenvalues EBANDS = -2519.72293506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35683343 eV
energy without entropy = -408.34308326 energy(sigma->0) = -408.35225004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13371
total energy-change (2. order) : 0.5822107E+00 (-0.1609428E-01)
number of electron 674.0000011 magnetization 26.3241994
augmentation part 199.9639233 magnetization 16.1611874
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.723044 electrons x Angstroem
Tr[quadrupol] -14321.445627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015295 eV
added-field ion interaction 23.118261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62591E+00 rms(broyden)= 0.62591E+00
rms(prec ) = 0.63198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
6.8398 2.2929 1.5798 1.5798 1.5980 1.5980 0.9074 0.9074 0.5568 0.5568
0.6746 0.6746 0.5567 0.1212 0.3492 0.3069 0.3069 0.3046 0.2544 0.2472
0.2095 0.1986 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.75530433
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405637.84259315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53738224
PAW double counting = 61815.72935401 -60191.44471242
entropy T*S EENTRO = -0.00821905
eigenvalues EBANDS = -2545.25279275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.77462271 eV
energy without entropy = -407.76640366 energy(sigma->0) = -407.77188302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14720
total energy-change (2. order) :-0.1616021E+01 (-0.4664052E-01)
number of electron 674.0000011 magnetization 18.5532027
augmentation part 199.9443237 magnetization 10.9929462
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.458768 electrons x Angstroem
Tr[quadrupol] -14324.797501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006157 eV
added-field ion interaction 16.037219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53619E+00 rms(broyden)= 0.53618E+00
rms(prec ) = 0.55477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
9.4857 2.2936 1.9535 1.9535 1.6850 1.6850 0.9309 0.9309 0.5570 0.5570
0.6709 0.6709 0.5589 0.1212 0.4145 0.3095 0.3095 0.3216 0.2936 0.2549
0.2454 0.2096 0.1986 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.68339985
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405681.14888156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63513923
PAW double counting = 61751.67296281 -60127.65449868
entropy T*S EENTRO = -0.02363949
eigenvalues EBANDS = -2494.30678032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39064408 eV
energy without entropy = -409.36700458 energy(sigma->0) = -409.38276425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15311
total energy-change (2. order) :-0.1039319E+01 (-0.5986688E-01)
number of electron 674.0000011 magnetization 9.8379499
augmentation part 199.8960106 magnetization 5.9082886
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.130591 electrons x Angstroem
Tr[quadrupol] -14327.986698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 2.227268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65614E+00 rms(broyden)= 0.65612E+00
rms(prec ) = 0.68509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
13.5286 2.3067 2.0951 2.0951 1.7548 1.7548 0.9644 0.9644 0.5571 0.5571
0.6714 0.6714 0.5453 0.5453 0.1212 0.3346 0.3098 0.3098 0.2987 0.2563
0.2484 0.2096 0.1985 0.1801 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87910713
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405724.24221022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59987749
PAW double counting = 61679.27659053 -60055.51767873
entropy T*S EENTRO = -0.01542249
eigenvalues EBANDS = -2437.16188117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42996337 eV
energy without entropy = -410.41454089 energy(sigma->0) = -410.42482254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15098
total energy-change (2. order) :-0.1085907E+01 (-0.4488825E-01)
number of electron 674.0000011 magnetization 4.1543652
augmentation part 199.8795602 magnetization 2.5611476
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.087588 electrons x Angstroem
Tr[quadrupol] -14331.710985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -4.891159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47785E+00 rms(broyden)= 0.47782E+00
rms(prec ) = 0.49143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
16.2711 2.2771 2.0693 2.0693 1.8151 1.8151 0.9337 0.9337 0.6976 0.6976
0.5571 0.5571 0.5624 0.5624 0.1212 0.3263 0.3263 0.3132 0.3043 0.3043
0.2543 0.2426 0.2096 0.1986 0.1801 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76095390
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405770.35062845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55027771
PAW double counting = 61602.23698234 -59978.60345607
entropy T*S EENTRO = 0.01536416
eigenvalues EBANDS = -2383.87701791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51587022 eV
energy without entropy = -411.53123438 energy(sigma->0) = -411.52099161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12868
total energy-change (2. order) :-0.4076745E+00 (-0.1209829E-01)
number of electron 674.0000011 magnetization 4.2265122
augmentation part 199.8972779 magnetization 3.4711680
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.228629 electrons x Angstroem
Tr[quadrupol] -14333.445994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001529 eV
added-field ion interaction -16.177948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34061E+00 rms(broyden)= 0.34060E+00
rms(prec ) = 0.35586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
16.4230 2.2190 2.0821 2.0821 1.8262 1.8262 0.8335 0.8335 0.7637 0.7637
0.5567 0.5567 0.6618 0.4883 0.4100 0.4100 0.1212 0.3104 0.3104 0.3209
0.2905 0.2564 0.2458 0.2096 0.1986 0.1787 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.47286084
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405794.26453984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08172483
PAW double counting = 61585.26182404 -59961.98098797
entropy T*S EENTRO = 0.00576923
eigenvalues EBANDS = -2348.25184992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92354470 eV
energy without entropy = -411.92931393 energy(sigma->0) = -411.92546778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) :-0.1345311E+00 (-0.1022248E-02)
number of electron 674.0000011 magnetization 5.0719994
augmentation part 199.9158991 magnetization 4.3501760
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.220987 electrons x Angstroem
Tr[quadrupol] -14333.193741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction -17.615280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28760E+00 rms(broyden)= 0.28760E+00
rms(prec ) = 0.29697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
18.2438 2.2031 2.2031 2.0393 1.9760 1.9760 1.0834 1.0834 0.8552 0.8552
0.5569 0.5569 0.6519 0.6010 0.6010 0.5230 0.1212 0.3438 0.3087 0.3087
0.3068 0.2936 0.2551 0.2445 0.2095 0.1986 0.1793 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.03562922
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405787.37104818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88789066
PAW double counting = 61619.76672449 -59996.85589216
entropy T*S EENTRO = 0.00492997
eigenvalues EBANDS = -2353.27796393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05807583 eV
energy without entropy = -412.06300580 energy(sigma->0) = -412.05971915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11902
total energy-change (2. order) :-0.4481959E+00 (-0.4185112E-02)
number of electron 674.0000011 magnetization 4.4260217
augmentation part 199.9876383 magnetization 3.5635357
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.209685 electrons x Angstroem
Tr[quadrupol] -14332.468620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction -17.339968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26204E+00 rms(broyden)= 0.26204E+00
rms(prec ) = 0.28209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
19.9499 2.1819 2.1819 2.1404 2.1404 1.7120 1.1139 1.1139 0.9598 0.9598
0.5570 0.5570 0.6385 0.6385 0.5457 0.5457 0.1212 0.3717 0.3506 0.3093
0.3093 0.2996 0.2650 0.2552 0.2444 0.2095 0.1985 0.1793 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.31108381
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405761.97540539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27207925
PAW double counting = 61684.96178824 -60062.83269823
entropy T*S EENTRO = 0.00498499
eigenvalues EBANDS = -2377.99975846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50627170 eV
energy without entropy = -412.51125669 energy(sigma->0) = -412.50793337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.3208689E-01 (-0.1925486E-02)
number of electron 674.0000011 magnetization 3.7744449
augmentation part 200.0334617 magnetization 3.0378238
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.196164 electrons x Angstroem
Tr[quadrupol] -14332.474209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction -16.221848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21398E+00 rms(broyden)= 0.21398E+00
rms(prec ) = 0.22845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
20.9536 2.3199 2.3199 2.0964 2.0964 1.5278 1.0957 1.0957 1.0978 1.0978
0.5570 0.5570 0.6750 0.6750 0.5388 0.5155 0.5155 0.1212 0.3531 0.3094
0.3094 0.3034 0.2917 0.2552 0.2453 0.2095 0.1986 0.2233 0.1793 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.42936442
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405751.08333595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07028284
PAW double counting = 61705.22546439 -60083.53387650
entropy T*S EENTRO = 0.00445030
eigenvalues EBANDS = -2389.40236218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53835859 eV
energy without entropy = -412.54280889 energy(sigma->0) = -412.53984203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.1601913E+00 (-0.1144475E-02)
number of electron 674.0000011 magnetization 3.2092420
augmentation part 200.0584220 magnetization 2.5967264
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.185419 electrons x Angstroem
Tr[quadrupol] -14332.438724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction -14.780045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16903E+00 rms(broyden)= 0.16903E+00
rms(prec ) = 0.17912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
21.7490 2.4879 2.4879 1.9697 1.9697 1.5343 1.2677 1.2677 1.0838 1.0838
0.7197 0.7197 0.5569 0.5569 0.5832 0.5302 0.5302 0.1212 0.3679 0.3271
0.3092 0.3092 0.2990 0.2711 0.2550 0.2439 0.2095 0.1985 0.1718 0.1798
0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87128685
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405742.63687459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78957029
PAW double counting = 61718.98982129 -60097.58881617
entropy T*S EENTRO = 0.00322703
eigenvalues EBANDS = -2398.87841871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69854992 eV
energy without entropy = -412.70177695 energy(sigma->0) = -412.69962560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.2392403E+00 (-0.1178145E-02)
number of electron 674.0000011 magnetization 2.8874352
augmentation part 200.0822570 magnetization 2.3887868
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.160412 electrons x Angstroem
Tr[quadrupol] -14332.137814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000753 eV
added-field ion interaction -12.308104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12219E+00 rms(broyden)= 0.12219E+00
rms(prec ) = 0.12792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
22.2421 2.5251 2.5251 1.8712 1.8712 1.7344 1.4492 1.4492 0.9989 0.9989
0.7564 0.7564 0.5569 0.5569 0.5981 0.5415 0.5415 0.4360 0.1212 0.3463
0.3098 0.3098 0.3049 0.3049 0.2559 0.2559 0.2447 0.2095 0.1986 0.1793
0.1716 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.34348044
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405727.68593343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42224676
PAW double counting = 61732.99629406 -60111.84987203
entropy T*S EENTRO = 0.00139216
eigenvalues EBANDS = -2415.91705227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93779022 eV
energy without entropy = -412.93918239 energy(sigma->0) = -412.93825428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.2657616E+00 (-0.6946933E-03)
number of electron 674.0000011 magnetization 2.2839757
augmentation part 200.1077088 magnetization 1.8628974
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.112774 electrons x Angstroem
Tr[quadrupol] -14331.502631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -8.316470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98556E-01 rms(broyden)= 0.98553E-01
rms(prec ) = 0.10392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
22.7196 2.7838 2.7838 2.1274 1.8251 1.8251 1.4808 1.4808 0.8748 0.8748
0.9274 0.9274 0.5569 0.5569 0.6596 0.6596 0.5305 0.5305 0.4436 0.1212
0.3432 0.3098 0.3098 0.3024 0.3024 0.2548 0.2548 0.2437 0.2095 0.1986
0.1793 0.1716 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.33549588
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405704.53110770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05229216
PAW double counting = 61736.07795137 -60114.99109976
entropy T*S EENTRO = 0.00062489
eigenvalues EBANDS = -2442.89936279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20355187 eV
energy without entropy = -413.20417675 energy(sigma->0) = -413.20376016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.1563878E+00 (-0.1367033E-02)
number of electron 674.0000011 magnetization 1.6418339
augmentation part 200.1376201 magnetization 1.3465938
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.040048 electrons x Angstroem
Tr[quadrupol] -14330.486255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -2.833822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90198E-01 rms(broyden)= 0.90191E-01
rms(prec ) = 0.10088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
22.8822 3.1655 3.1655 2.2570 1.8433 1.8433 1.4356 1.4356 1.0200 0.9275
0.9275 0.8930 0.7027 0.7027 0.5569 0.5569 0.5251 0.5251 0.4684 0.1212
0.3498 0.3094 0.3094 0.3224 0.2964 0.2964 0.2552 0.2507 0.2439 0.2095
0.1986 0.1793 0.1716 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81846853
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405671.38074718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78090313
PAW double counting = 61736.07302299 -60114.97069658
entropy T*S EENTRO = -0.00034755
eigenvalues EBANDS = -2481.43219707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35993964 eV
energy without entropy = -413.35959209 energy(sigma->0) = -413.35982379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) :-0.6523355E-01 (-0.1522899E-02)
number of electron 674.0000011 magnetization 1.3711241
augmentation part 200.1654979 magnetization 1.2026320
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.043946 electrons x Angstroem
Tr[quadrupol] -14329.244079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.847398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62952E-01 rms(broyden)= 0.62942E-01
rms(prec ) = 0.70911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
22.8788 3.4806 3.4806 2.3134 1.8596 1.8596 1.4054 1.4054 1.1930 0.9521
0.9521 0.8022 0.7321 0.7321 0.5569 0.5569 0.5432 0.5432 0.5178 0.4128
0.1212 0.3446 0.3101 0.3101 0.3023 0.3023 0.2631 0.2554 0.2452 0.2401
0.2095 0.1986 0.1793 0.1716 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49967884
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405634.81996022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58854376
PAW double counting = 61745.63493401 -60124.58350914
entropy T*S EENTRO = -0.00157055
eigenvalues EBANDS = -2523.49494398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42517319 eV
energy without entropy = -413.42360264 energy(sigma->0) = -413.42464967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.9117599E-01 (-0.8090400E-03)
number of electron 674.0000011 magnetization 1.0470499
augmentation part 200.1799296 magnetization 0.9224893
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.101539 electrons x Angstroem
Tr[quadrupol] -14328.111084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction 4.155417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59102E-01 rms(broyden)= 0.59097E-01
rms(prec ) = 0.63152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
23.0016 3.7491 3.7491 2.4926 1.8778 1.8778 1.3841 1.3841 1.3153 0.9425
0.9425 0.8143 0.8143 0.5569 0.5569 0.6477 0.6477 0.5950 0.5950 0.4356
0.1212 0.3525 0.3092 0.3092 0.3123 0.3123 0.2929 0.2549 0.2510 0.2438
0.2095 0.1986 0.1793 0.1872 0.1716 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80745300
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405608.76538990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41943560
PAW double counting = 61756.38753387 -60135.37549251
entropy T*S EENTRO = -0.00205098
eigenvalues EBANDS = -2550.73949234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51634917 eV
energy without entropy = -413.51429819 energy(sigma->0) = -413.51566551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.1020190E+00 (-0.1241495E-02)
number of electron 674.0000011 magnetization 0.6931762
augmentation part 200.1929393 magnetization 0.6089810
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.181179 electrons x Angstroem
Tr[quadrupol] -14326.692113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000960 eV
added-field ion interaction 6.874071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53350E-01 rms(broyden)= 0.53345E-01
rms(prec ) = 0.56076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
23.2750 4.4670 3.0129 3.0129 1.8868 1.8868 1.5582 1.3634 1.3634 0.9188
0.9188 0.9261 0.9261 0.5569 0.5569 0.6786 0.6786 0.5426 0.5426 0.4594
0.4594 0.1212 0.3420 0.3097 0.3097 0.3053 0.3053 0.2745 0.2538 0.2520
0.2434 0.2095 0.1986 0.1793 0.1717 0.1667 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.52544802
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405576.43164194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23463737
PAW double counting = 61766.50772219 -60145.49111870
entropy T*S EENTRO = -0.00213381
eigenvalues EBANDS = -2585.71293541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61836819 eV
energy without entropy = -413.61623438 energy(sigma->0) = -413.61765692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.8461097E-01 (-0.8906518E-03)
number of electron 674.0000011 magnetization 0.2609702
augmentation part 200.2055255 magnetization 0.2203360
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.236254 electrons x Angstroem
Tr[quadrupol] -14325.488894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001633 eV
added-field ion interaction 7.553878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40181E-01 rms(broyden)= 0.40177E-01
rms(prec ) = 0.42259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
23.6439 5.8682 2.8689 2.8689 1.8896 1.8896 2.0497 1.3941 1.3941 0.9254
0.9254 0.9841 0.9841 0.7202 0.7202 0.5569 0.5569 0.6152 0.5416 0.5416
0.4630 0.1212 0.3703 0.3367 0.3097 0.3097 0.3024 0.3024 0.2641 0.2546
0.2473 0.2429 0.2095 0.1986 0.1793 0.1716 0.1675 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20458308
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405550.62244303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08593130
PAW double counting = 61773.48647859 -60152.47281396
entropy T*S EENTRO = -0.00206808
eigenvalues EBANDS = -2612.13430115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70297916 eV
energy without entropy = -413.70091108 energy(sigma->0) = -413.70228980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11694
total energy-change (2. order) :-0.8233797E-01 (-0.7465906E-03)
number of electron 674.0000011 magnetization 0.0687173
augmentation part 200.2133932 magnetization 0.0844073
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.265489 electrons x Angstroem
Tr[quadrupol] -14324.501197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002062 eV
added-field ion interaction 6.112256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38119E-01 rms(broyden)= 0.38118E-01
rms(prec ) = 0.40502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
23.7765 6.7901 2.8469 2.8469 2.3968 1.8887 1.8887 1.4119 1.4119 1.0587
1.0587 0.9267 0.9267 0.7254 0.7254 0.5569 0.5569 0.6256 0.5601 0.5601
0.5300 0.4280 0.1212 0.3413 0.3091 0.3091 0.3233 0.3024 0.2953 0.2569
0.2505 0.2505 0.2427 0.2095 0.1986 0.1793 0.1716 0.1673 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.76253193
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405532.26977890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95717746
PAW double counting = 61780.60603818 -60159.64850381
entropy T*S EENTRO = -0.00206460
eigenvalues EBANDS = -2628.94237147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78531713 eV
energy without entropy = -413.78325253 energy(sigma->0) = -413.78462893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.4002018E-01 (-0.3912092E-03)
number of electron 674.0000011 magnetization -0.0306351
augmentation part 200.2137066 magnetization 0.0050517
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.271471 electrons x Angstroem
Tr[quadrupol] -14324.073211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002156 eV
added-field ion interaction 7.059927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32897E-01 rms(broyden)= 0.32896E-01
rms(prec ) = 0.35325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
23.9071 8.2164 2.9541 2.9541 2.4645 1.8866 1.8866 1.3851 1.3851 1.1902
1.1902 0.9251 0.9251 0.5569 0.5569 0.7338 0.7338 0.6978 0.6978 0.5407
0.5407 0.4474 0.1212 0.3791 0.3488 0.3097 0.3097 0.3030 0.3030 0.2931
0.2095 0.2551 0.2551 0.2457 0.2422 0.1986 0.1793 0.1716 0.1673 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.71010915
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405524.26284811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90681928
PAW double counting = 61786.41172444 -60165.50525413
entropy T*S EENTRO = -0.00221948
eigenvalues EBANDS = -2637.83532255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82533731 eV
energy without entropy = -413.82311783 energy(sigma->0) = -413.82459748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.4000294E-01 (-0.3502439E-03)
number of electron 674.0000011 magnetization -0.0772879
augmentation part 200.2054009 magnetization -0.0336414
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.270412 electrons x Angstroem
Tr[quadrupol] -14323.756402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002139 eV
added-field ion interaction 7.032392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26096E-01 rms(broyden)= 0.26095E-01
rms(prec ) = 0.28077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
24.0102 8.9416 3.1027 3.1027 2.3435 1.8862 1.8862 1.3599 1.3599 1.3764
1.1903 0.9250 0.9250 0.7841 0.7841 0.7342 0.7342 0.5569 0.5569 0.5381
0.5381 0.5111 0.4381 0.1212 0.3621 0.3374 0.3095 0.3095 0.3020 0.3020
0.2789 0.2095 0.2554 0.2523 0.2454 0.2419 0.1986 0.1793 0.1716 0.1673
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.68259074
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405520.22667943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87909764
PAW double counting = 61786.12544913 -60165.19150285
entropy T*S EENTRO = -0.00209232
eigenvalues EBANDS = -2641.88385725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86534025 eV
energy without entropy = -413.86324794 energy(sigma->0) = -413.86464281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.3113191E-01 (-0.1093881E-03)
number of electron 674.0000011 magnetization -0.1181405
augmentation part 200.1995067 magnetization -0.0686742
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.259965 electrons x Angstroem
Tr[quadrupol] -14323.702487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001977 eV
added-field ion interaction 6.760722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19243E-01 rms(broyden)= 0.19242E-01
rms(prec ) = 0.20795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
24.0424 9.6446 3.3155 3.3155 1.8882 1.8882 2.0606 1.8793 1.3667 1.3667
1.2422 0.9243 0.9243 0.9299 0.9299 0.7193 0.7193 0.5569 0.5569 0.5794
0.5498 0.5498 0.4476 0.1212 0.3982 0.3442 0.3095 0.3095 0.3195 0.3007
0.3007 0.2729 0.2095 0.2545 0.2528 0.2449 0.2418 0.1986 0.1793 0.1716
0.1673 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41108273
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405520.72956439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86273942
PAW double counting = 61782.34083670 -60161.37054281
entropy T*S EENTRO = -0.00193718
eigenvalues EBANDS = -2641.16074071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89647216 eV
energy without entropy = -413.89453498 energy(sigma->0) = -413.89582643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.4691679E-01 (-0.1322324E-03)
number of electron 674.0000011 magnetization -0.0739342
augmentation part 200.1934268 magnetization -0.0213369
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.239363 electrons x Angstroem
Tr[quadrupol] -14323.780890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001676 eV
added-field ion interaction 6.939118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13936E-01 rms(broyden)= 0.13934E-01
rms(prec ) = 0.14986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
23.9451 10.2574 3.5178 3.5178 2.1749 2.1749 1.8900 1.8900 1.3840 1.3840
1.3064 0.9255 0.9255 0.9839 0.9839 0.7210 0.7210 0.5569 0.5569 0.5711
0.5711 0.5512 0.5512 0.4520 0.1212 0.3765 0.3455 0.3095 0.3095 0.3113
0.3009 0.3009 0.2095 0.2673 0.2548 0.2524 0.2449 0.2415 0.1986 0.1793
0.1716 0.1673 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.58977924
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405523.73391774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83603451
PAW double counting = 61777.22292891 -60156.22996185
entropy T*S EENTRO = -0.00186668
eigenvalues EBANDS = -2638.37803943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94338895 eV
energy without entropy = -413.94152227 energy(sigma->0) = -413.94276673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.3695639E-01 (-0.6229360E-04)
number of electron 674.0000011 magnetization -0.0196326
augmentation part 200.1898166 magnetization 0.0191670
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.225850 electrons x Angstroem
Tr[quadrupol] -14323.854355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001492 eV
added-field ion interaction 7.221221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11164E-01 rms(broyden)= 0.11163E-01
rms(prec ) = 0.12763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
23.8867 11.0027 3.7039 3.7039 2.3634 2.3634 1.8904 1.8904 1.3945 1.3945
1.2965 1.0505 1.0505 0.9256 0.9256 0.7354 0.7354 0.5569 0.5569 0.6385
0.6385 0.5467 0.5467 0.4492 0.1212 0.3929 0.3472 0.3320 0.3095 0.3095
0.3083 0.2951 0.2951 0.2095 0.1986 0.2645 0.2553 0.2508 0.2451 0.2416
0.1793 0.1716 0.1673 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.87206624
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405526.29761363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81601273
PAW double counting = 61775.51983465 -60154.52215757
entropy T*S EENTRO = -0.00191551
eigenvalues EBANDS = -2636.11822634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98034534 eV
energy without entropy = -413.97842983 energy(sigma->0) = -413.97970683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.2949891E-01 (-0.4428749E-04)
number of electron 674.0000011 magnetization -0.0282147
augmentation part 200.1857899 magnetization -0.0069183
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.214068 electrons x Angstroem
Tr[quadrupol] -14323.929805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction 7.483216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84561E-02 rms(broyden)= 0.84548E-02
rms(prec ) = 0.10283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
24.0950 10.9695 3.3779 2.5486 1.8208 1.8208 1.9508 1.9508 1.1106 1.1106
1.1357 1.1357 0.8401 0.7577 0.7577 0.6288 0.5960 0.5960 0.5004 0.4707
0.4008 0.3627 0.3627 0.1598 0.1659 0.1670 0.1739 0.1955 0.2065 0.2065
0.3127 0.3127 0.2986 0.2981 0.2743 0.2562 0.2519 0.2519 0.2426 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13421349
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405528.85651987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80334705
PAW double counting = 61773.96376374 -60152.95335258
entropy T*S EENTRO = -0.00189736
eigenvalues EBANDS = -2633.85105281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00984425 eV
energy without entropy = -414.00794688 energy(sigma->0) = -414.00921179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) :-0.7674497E-02 (-0.1958583E-04)
number of electron 674.0000011 magnetization -0.0142860
augmentation part 200.1821146 magnetization 0.0054109
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.199790 electrons x Angstroem
Tr[quadrupol] -14324.087502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001168 eV
added-field ion interaction 7.580192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64601E-02 rms(broyden)= 0.64581E-02
rms(prec ) = 0.85862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
24.0185 11.5208 3.6212 2.5519 1.8163 1.8163 1.9694 1.9694 1.1215 1.1215
1.1578 1.1578 0.9251 0.8235 0.8235 0.7064 0.5888 0.5888 0.6088 0.4748
0.4197 0.3693 0.3693 0.3490 0.1608 0.1658 0.1669 0.1739 0.3122 0.3066
0.3066 0.1960 0.2067 0.2067 0.2934 0.2723 0.2541 0.2541 0.2464 0.2439
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23136176
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405532.53705187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81001664
PAW double counting = 61770.35566949 -60149.32155945
entropy T*S EENTRO = -0.00185879
eigenvalues EBANDS = -2630.30575061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01751874 eV
energy without entropy = -414.01565995 energy(sigma->0) = -414.01689915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9386
total energy-change (2. order) :-0.6015810E-02 (-0.1014488E-04)
number of electron 674.0000011 magnetization -0.0086826
augmentation part 200.1808254 magnetization 0.0034856
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.193706 electrons x Angstroem
Tr[quadrupol] -14324.182956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction 7.927308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38682E-02 rms(broyden)= 0.38676E-02
rms(prec ) = 0.46651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
23.9587 11.9666 3.7114 2.5053 1.8168 1.8168 2.2010 1.8405 1.5593 1.0512
1.0512 1.1382 1.1382 0.8674 0.7572 0.7572 0.6128 0.5885 0.5885 0.5042
0.5042 0.3930 0.3612 0.3612 0.3302 0.1578 0.1657 0.1668 0.1737 0.3076
0.3076 0.2945 0.2945 0.1949 0.2026 0.2105 0.2714 0.2549 0.2508 0.2456
0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.57854795
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405534.36851079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81012782
PAW double counting = 61770.28314369 -60149.24801963
entropy T*S EENTRO = -0.00184224
eigenvalues EBANDS = -2628.82863544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02353455 eV
energy without entropy = -414.02169232 energy(sigma->0) = -414.02292047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8511
total energy-change (2. order) :-0.1888128E-02 (-0.5446998E-05)
number of electron 674.0000011 magnetization -0.0206537
augmentation part 200.1808439 magnetization -0.0131528
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.189265 electrons x Angstroem
Tr[quadrupol] -14324.256098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 8.310271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27450E-02 rms(broyden)= 0.27447E-02
rms(prec ) = 0.36096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
23.9891 12.0356 3.8752 1.8209 1.8209 2.4306 2.2765 1.8147 1.8147 1.1753
1.1753 1.0456 1.0456 0.8191 0.7712 0.7712 0.6630 0.6630 0.5895 0.5895
0.4991 0.4287 0.3717 0.3595 0.3595 0.1582 0.1653 0.1668 0.1736 0.3221
0.3221 0.1926 0.2004 0.2104 0.3043 0.3028 0.2957 0.2714 0.2552 0.2517
0.2450 0.2427 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.96156121
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405535.53917392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81158519
PAW double counting = 61770.20314365 -60149.16788871
entropy T*S EENTRO = -0.00183650
eigenvalues EBANDS = -2628.04446770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02542268 eV
energy without entropy = -414.02358619 energy(sigma->0) = -414.02481052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7561
total energy-change (2. order) :-0.8683600E-03 (-0.2537553E-05)
number of electron 674.0000011 magnetization -0.0240331
augmentation part 200.1814629 magnetization -0.0153279
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.185388 electrons x Angstroem
Tr[quadrupol] -14324.298106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction 8.140043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26291E-02 rms(broyden)= 0.26290E-02
rms(prec ) = 0.34745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
24.0025 12.0504 4.2820 2.4732 2.3080 2.3080 1.8542 1.8542 1.6228 1.1789
1.1789 1.0466 1.0466 0.9619 0.9619 0.7810 0.7810 0.6417 0.5646 0.5646
0.5484 0.4543 0.4047 0.3676 0.3547 0.3547 0.1546 0.1653 0.1669 0.1732
0.3250 0.3105 0.3105 0.1908 0.1999 0.2104 0.2928 0.2928 0.2713 0.2555
0.2509 0.2451 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79137500
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405536.47795959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81245344
PAW double counting = 61770.01741034 -60148.98403528
entropy T*S EENTRO = -0.00181158
eigenvalues EBANDS = -2626.93537747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02629104 eV
energy without entropy = -414.02447946 energy(sigma->0) = -414.02568718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7242
total energy-change (2. order) :-0.6903774E-03 (-0.1964207E-05)
number of electron 674.0000011 magnetization -0.0052870
augmentation part 200.1817921 magnetization 0.0034428
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.180326 electrons x Angstroem
Tr[quadrupol] -14324.627870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000951 eV
added-field ion interaction 13.298032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21821E-02 rms(broyden)= 0.21820E-02
rms(prec ) = 0.28584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
14.7178 8.7330 3.5499 2.4245 1.6760 1.6760 1.7484 1.7484 1.2544 1.2544
1.1746 0.9584 0.9584 0.8220 0.6908 0.6908 0.5604 0.5604 0.4995 0.4575
0.1456 0.3961 0.3788 0.3578 0.3578 0.1659 0.1671 0.1745 0.1904 0.3131
0.3131 0.2964 0.2897 0.2104 0.2691 0.2530 0.2415 0.2415 0.2414 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.94941866
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405537.70265393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81409703
PAW double counting = 61769.99058086 -60148.96010683
entropy T*S EENTRO = -0.00180965
eigenvalues EBANDS = -2630.86816164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02698142 eV
energy without entropy = -414.02517176 energy(sigma->0) = -414.02637820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6540
total energy-change (2. order) : 0.2275438E-03 (-0.1011434E-05)
number of electron 674.0000011 magnetization 0.0009290
augmentation part 200.1821260 magnetization 0.0056352
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.177590 electrons x Angstroem
Tr[quadrupol] -14324.799552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000923 eV
added-field ion interaction 15.745584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12667E-02 rms(broyden)= 0.12664E-02
rms(prec ) = 0.14964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
14.7095 10.0767 3.5410 2.4297 1.6495 1.6495 1.7478 1.7478 1.2129 1.2129
1.1156 1.1156 0.9460 0.9460 0.8194 0.6926 0.6229 0.5560 0.5560 0.5062
0.1415 0.4062 0.3873 0.3651 0.3608 0.1657 0.1669 0.1742 0.1828 0.1994
0.3226 0.3100 0.3100 0.2965 0.2880 0.2698 0.2512 0.2413 0.2413 0.2415
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39699908
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405538.55685587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81633648
PAW double counting = 61770.15467041 -60149.12620159
entropy T*S EENTRO = -0.00180813
eigenvalues EBANDS = -2632.46154834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02675387 eV
energy without entropy = -414.02494574 energy(sigma->0) = -414.02615116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6538
total energy-change (2. order) :-0.4419938E-03 (-0.6585879E-06)
number of electron 674.0000011 magnetization -0.0023379
augmentation part 200.1815689 magnetization -0.0003790
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.175659 electrons x Angstroem
Tr[quadrupol] -14324.869342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction 16.622571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93169E-03 rms(broyden)= 0.93132E-03
rms(prec ) = 0.11568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
14.8804 10.5662 3.4943 2.4321 1.7030 1.7030 1.7483 1.7483 1.3551 1.3551
1.1468 1.1094 0.9306 0.9306 0.8277 0.6901 0.6454 0.5453 0.5453 0.5463
0.4818 0.4042 0.3902 0.1404 0.3578 0.3578 0.1657 0.1670 0.1741 0.1841
0.1994 0.3143 0.3143 0.2958 0.2958 0.2821 0.2698 0.2512 0.2409 0.2409
0.2419 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.27400556
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405539.08941050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81747320
PAW double counting = 61770.08439156 -60149.05438581
entropy T*S EENTRO = -0.00181755
eigenvalues EBANDS = -2632.80910642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02719587 eV
energy without entropy = -414.02537832 energy(sigma->0) = -414.02659002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5245
total energy-change (2. order) :-0.2544954E-03 (-0.2530241E-06)
number of electron 674.0000011 magnetization -0.0049729
augmentation part 200.1815564 magnetization -0.0026967
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.174679 electrons x Angstroem
Tr[quadrupol] -14324.879841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000893 eV
added-field ion interaction 16.529843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59576E-03 rms(broyden)= 0.59524E-03
rms(prec ) = 0.67845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
14.9887 10.8400 3.4671 2.4320 1.6511 1.6511 1.7168 1.7168 1.5646 1.5646
1.1816 0.9474 0.9474 0.9825 0.8528 0.7191 0.6885 0.6518 0.5689 0.5689
0.5003 0.4209 0.3942 0.1406 0.3652 0.3605 0.1657 0.1670 0.1741 0.1840
0.1992 0.3298 0.3127 0.3127 0.2962 0.2911 0.2701 0.2701 0.2502 0.2409
0.2409 0.2416 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.18128759
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405539.36212653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81765743
PAW double counting = 61769.90779443 -60148.87719912
entropy T*S EENTRO = -0.00181466
eigenvalues EBANDS = -2632.44470360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02745036 eV
energy without entropy = -414.02563570 energy(sigma->0) = -414.02684548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) :-0.2243978E-03 (-0.1629496E-06)
number of electron 674.0000011 magnetization -0.0036140
augmentation part 200.1816620 magnetization -0.0009658
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.173825 electrons x Angstroem
Tr[quadrupol] -14324.887871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction 16.449039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50126E-03 rms(broyden)= 0.50067E-03
rms(prec ) = 0.53379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
15.0308 11.1322 3.5031 2.4445 1.6496 1.6496 1.9486 1.9486 1.7451 1.2601
1.2601 0.9588 0.9588 0.9953 0.9953 0.8331 0.6984 0.6771 0.5495 0.5495
0.5283 0.4992 0.4140 0.1407 0.3844 0.3647 0.3603 0.1657 0.1670 0.1740
0.1847 0.2004 0.3302 0.3128 0.3128 0.2964 0.2912 0.2689 0.2689 0.2407
0.2407 0.2418 0.2459 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.10049257
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405539.56792777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81754493
PAW double counting = 61769.71754262 -60148.68655104
entropy T*S EENTRO = -0.00181302
eigenvalues EBANDS = -2632.15861715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02767476 eV
energy without entropy = -414.02586174 energy(sigma->0) = -414.02707042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5925
total energy-change (2. order) :-0.2025834E-03 (-0.2965311E-06)
number of electron 674.0000011 magnetization -0.0015261
augmentation part 200.1818267 magnetization 0.0005050
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.175912 electrons x Angstroem
Tr[quadrupol] -14324.389430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000905 eV
added-field ion interaction 6.674230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22501E-02 rms(broyden)= 0.22498E-02
rms(prec ) = 0.32944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
13.0742 9.9979 3.3508 2.1363 2.0760 2.0760 1.5512 1.5512 1.6130 1.0500
1.0500 0.9172 0.9172 0.8862 0.7268 0.7268 0.7423 0.0390 0.5426 0.4848
0.4848 0.4378 0.1659 0.1670 0.1718 0.1785 0.3658 0.3658 0.2175 0.3292
0.3292 0.3122 0.2401 0.2427 0.2493 0.2526 0.2685 0.2685 0.2981 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32566192
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405539.70747357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81739206
PAW double counting = 61769.65932369 -60148.62838632
entropy T*S EENTRO = -0.00181225
eigenvalues EBANDS = -2622.24423698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02787735 eV
energy without entropy = -414.02606510 energy(sigma->0) = -414.02727326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3481
total energy-change (2. order) : 0.3168971E-06 (-0.5378211E-07)
number of electron 674.0000011 magnetization -0.0015261
augmentation part 200.1818267 magnetization 0.0005050
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.177202 electrons x Angstroem
Tr[quadrupol] -14324.145830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction 1.964823 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61624231
Ewald energy TEWEN = 355709.80102078
-Hartree energ DENC = -405539.65405793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81731056
PAW double counting = 61769.70381765 -60148.67301247
entropy T*S EENTRO = -0.00181359
eigenvalues EBANDS = -2617.58801765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02787703 eV
energy without entropy = -414.02606344 energy(sigma->0) = -414.02727250
--------------------------------------------------------------------------------------------------------
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 -74.0292 2 -74.0222 3 -74.0256 4 -74.0226 5 -74.0173
6 -74.0077 7 -74.0152 8 -74.0199 9 -74.0246 10 -74.0213
11 -74.0295 12 -74.0125 13 -74.0258 14 -74.0257 15 -74.0264
16 -74.0223 17 -74.5447 18 -74.5432 19 -74.5338 20 -74.5211
21 -74.5359 22 -74.5290 23 -74.5219 24 -74.5429 25 -74.5230
26 -74.5284 27 -74.5226 28 -74.5270 29 -74.5516 30 -74.5427
31 -74.5337 32 -74.5316 33 -74.5141 34 -74.4884 35 -74.5313
36 -74.5265 37 -74.5200 38 -74.5184 39 -74.5264 40 -74.5252
41 -74.5058 42 -74.5041 43 -74.5022 44 -74.5086 45 -74.4963
46 -74.5241 47 -74.5683 48 -74.5127 49 -73.9728 50 -74.0041
51 -73.9687 52 -74.0169 53 -74.1728 54 -73.9856 55 -73.9858
56 -74.0140 57 -74.0131 58 -73.9954 59 -74.0020 60 -74.0193
61 -74.0178 62 -74.0134 63 -73.9922 64 -74.0177 65 -38.0748
66 -39.1817 67 -38.7519 68 -40.4433 69 -76.1374 70 -76.5471
71 -76.2858 72 -75.5306 73 -94.7123
E-fermi : -0.3493 XC(G=0): -5.1183 alpha+bet : -5.3809
Fermi energy: -0.3492517730
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3885 1.00000
2 -21.0074 1.00000
3 -19.8551 1.00000
4 -19.3267 1.00000
5 -12.0687 1.00000
6 -9.9680 1.00000
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290 -1.4098 1.00000
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295 -1.3000 1.00000
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297 -1.2500 1.00000
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300 -1.0737 1.00000
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305 -0.8836 1.00000
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316 -0.5721 1.00000
317 -0.5673 1.00000
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319 -0.4857 1.00039
320 -0.4804 1.00066
321 -0.4752 1.00106
322 -0.3794 0.92122
323 -0.3647 0.74801
324 -0.3253 0.14172
325 -0.3191 0.07845
326 -0.3157 0.05051
327 -0.3080 0.00392
328 -0.3072 0.00017
329 -0.3063 -0.00359
330 -0.3055 -0.00671
331 -0.3016 -0.01945
332 -0.3007 -0.02192
333 -0.2994 -0.02486
334 -0.2956 -0.03114
335 -0.2844 -0.03473
336 -0.2581 -0.01358
337 -0.2573 -0.01297
338 -0.2529 -0.01002
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350 -0.0465 -0.00000
351 -0.0425 -0.00000
352 -0.0409 -0.00000
353 0.0625 -0.00000
354 0.2260 -0.00000
355 0.2264 -0.00000
356 0.2298 -0.00000
357 0.2517 -0.00000
358 0.2527 -0.00000
359 0.2599 -0.00000
360 0.3528 -0.00000
361 0.5692 -0.00000
362 0.5966 -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) -37.86916
E6 (eV) : -20.0368
E8 (eV) : -17.8324
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 391312.48230390611.63609************ -357.09795 -297.38141 107.74088
Hartree401463.63327400923.35336************ -253.51499 -202.03526 95.58806
E(xc) -2990.85839 -2991.47127 -3009.24983 -0.39716 -0.43268 0.06763
Local ************************810901.19081 601.18935 495.52420 -201.35705
n-local 307.74688 304.42622 252.39081 -0.75656 0.57792 2.00145
augment 3337.23711 3339.10041 3447.63159 0.70066 -0.81635 -0.75568
Kinetic 9867.52572 9875.68406 10138.95941 12.56957 3.88252 -5.93075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80807 -39.75065 -26.72148 0.03151 0.03676 0.03292
-------------------------------------------------------------------------------------
Total -65.10706 -59.50398 -4.87539 2.72443 -0.64429 -2.61253
in kB -33.72917 -30.82646 -2.52573 1.41141 -0.33378 -1.35344
external pressure = -22.36 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
-----------------------------------------------------------------------------------------------
-.378E+00 -.231E+00 0.288E+04 0.372E+00 0.233E+00 -.288E+04 0.349E-02 -.115E-02 -.114E+01 -.115E-02 0.405E-02 0.573E-01
-.163E+00 -.205E+00 0.288E+04 0.152E+00 0.219E+00 -.288E+04 0.127E-01 -.819E-02 -.108E+01 0.250E-02 0.192E-02 0.569E-01
0.188E-01 -.517E+00 0.288E+04 -.510E-02 0.498E+00 -.288E+04 -.623E-02 0.242E-01 -.111E+01 0.779E-03 0.920E-03 0.565E-01
0.434E+00 -.230E+00 0.288E+04 -.428E+00 0.256E+00 -.288E+04 -.335E-02 -.180E-01 -.110E+01 0.793E-03 0.663E-03 0.573E-01
-.342E+00 0.593E-01 0.288E+04 0.328E+00 -.845E-01 -.288E+04 0.130E-01 0.249E-01 -.111E+01 -.571E-03 -.113E-02 0.581E-01
-.257E+00 0.647E+00 0.288E+04 0.254E+00 -.606E+00 -.288E+04 0.929E-02 -.330E-01 -.116E+01 -.215E-02 -.224E-02 0.587E-01
-.136E+00 0.171E+00 0.288E+04 0.176E+00 -.186E+00 -.288E+04 -.304E-01 0.215E-01 -.114E+01 -.304E-02 -.144E-02 0.574E-01
0.354E-01 -.372E-01 0.288E+04 -.627E-01 0.469E-01 -.288E+04 0.175E-01 0.329E-02 -.113E+01 0.294E-02 -.268E-02 0.579E-01
-.540E-02 0.448E-01 0.288E+04 0.254E-01 -.215E-01 -.288E+04 -.149E-01 -.174E-01 -.111E+01 -.240E-02 0.254E-02 0.590E-01
0.788E-02 -.324E+00 0.288E+04 -.171E-01 0.311E+00 -.288E+04 0.519E-02 0.158E-01 -.112E+01 -.737E-03 0.419E-02 0.581E-01
-.254E+00 -.550E-01 0.288E+04 0.250E+00 0.550E-01 -.288E+04 -.167E-02 0.188E-02 -.109E+01 -.899E-03 0.387E-02 0.587E-01
0.350E+00 -.453E+00 0.288E+04 -.352E+00 0.466E+00 -.288E+04 0.398E-02 -.129E-01 -.107E+01 0.111E-02 0.127E-02 0.570E-01
0.609E-01 0.589E+00 0.288E+04 -.326E-01 -.590E+00 -.288E+04 -.211E-01 0.679E-02 -.116E+01 -.305E-02 -.176E-02 0.587E-01
0.305E+00 0.249E+00 0.288E+04 -.292E+00 -.235E+00 -.288E+04 -.721E-02 -.673E-02 -.112E+01 0.904E-03 -.402E-02 0.567E-01
0.146E+00 0.371E+00 0.288E+04 -.140E+00 -.351E+00 -.288E+04 -.824E-02 -.161E-01 -.109E+01 0.227E-02 -.254E-02 0.579E-01
0.225E+00 0.152E+00 0.288E+04 -.250E+00 -.145E+00 -.288E+04 0.218E-01 -.454E-02 -.112E+01 0.269E-02 -.359E-02 0.573E-01
0.233E+00 -.129E+01 0.107E+04 -.224E+00 0.130E+01 -.107E+04 -.103E-01 -.167E-01 -.317E+00 0.355E-03 0.375E-02 0.196E+00
-.196E+01 0.324E+00 0.107E+04 0.197E+01 -.305E+00 -.107E+04 -.740E-02 -.279E-01 -.328E+00 0.370E-03 0.254E-03 0.196E+00
-.204E+01 -.213E+01 0.107E+04 0.201E+01 0.216E+01 -.107E+04 0.219E-01 -.213E-01 -.317E+00 0.214E-02 0.215E-02 0.194E+00
0.213E+01 0.721E+00 0.107E+04 -.211E+01 -.709E+00 -.107E+04 -.483E-02 -.157E-01 -.274E+00 -.945E-03 -.103E-03 0.198E+00
-.125E+00 0.604E+00 0.106E+04 0.105E+00 -.590E+00 -.106E+04 0.144E-01 -.195E-01 -.287E+00 0.227E-02 0.105E-03 0.191E+00
0.161E+01 0.262E+01 0.107E+04 -.160E+01 -.261E+01 -.107E+04 0.522E-03 -.990E-02 -.278E+00 0.308E-04 -.275E-02 0.193E+00
0.181E+00 -.151E+01 0.107E+04 -.174E+00 0.154E+01 -.107E+04 0.333E-02 -.220E-01 -.311E+00 0.572E-03 0.132E-02 0.194E+00
-.147E+00 0.143E+01 0.107E+04 0.208E+00 -.143E+01 -.107E+04 -.388E-01 -.131E-01 -.327E+00 0.202E-03 -.182E-02 0.197E+00
-.166E+01 0.137E+00 0.107E+04 0.161E+01 -.827E-01 -.107E+04 0.192E-01 -.432E-01 -.318E+00 0.957E-03 -.129E-02 0.191E+00
-.758E-01 -.390E+01 0.107E+04 0.878E-01 0.390E+01 -.107E+04 -.335E-01 -.271E-01 -.250E+00 -.595E-03 0.259E-02 0.194E+00
0.160E+01 0.119E+01 0.107E+04 -.161E+01 -.119E+01 -.107E+04 -.564E-03 0.303E-02 -.250E+00 -.402E-03 -.898E-03 0.192E+00
0.192E+01 -.309E+01 0.107E+04 -.191E+01 0.307E+01 -.107E+04 0.853E-02 -.202E-01 -.243E+00 -.189E-02 0.405E-02 0.196E+00
-.208E+01 0.269E+01 0.107E+04 0.209E+01 -.267E+01 -.107E+04 -.241E-02 -.144E-01 -.329E+00 -.895E-03 -.322E-02 0.193E+00
0.501E-01 0.870E+00 0.107E+04 -.587E-01 -.883E+00 -.107E+04 0.506E-02 -.100E-02 -.335E+00 -.917E-03 -.130E-03 0.193E+00
0.598E+00 0.373E+01 0.107E+04 -.656E+00 -.370E+01 -.107E+04 0.345E-01 -.135E-01 -.311E+00 0.669E-03 -.445E-02 0.189E+00
-.794E-01 -.976E+00 0.106E+04 0.982E-01 0.868E+00 -.106E+04 -.109E-01 0.527E-01 -.356E+00 -.192E-02 0.502E-03 0.195E+00
0.917E+01 0.182E+02 -.754E+03 -.911E+01 -.181E+02 0.753E+03 -.334E-01 -.992E-01 0.316E+00 -.446E-02 -.114E-02 0.191E+00
0.162E+02 -.353E+01 -.752E+03 -.161E+02 0.351E+01 0.752E+03 -.885E-01 0.777E-03 0.256E+00 -.452E-02 0.323E-02 0.197E+00
0.945E+01 0.103E+02 -.769E+03 -.943E+01 -.103E+02 0.768E+03 -.382E-01 -.641E-01 0.440E+00 -.282E-02 0.280E-03 0.195E+00
0.191E+01 -.274E+01 -.764E+03 -.192E+01 0.269E+01 0.764E+03 -.284E-03 0.494E-01 0.493E+00 0.164E-02 0.160E-02 0.196E+00
0.300E+01 0.128E+02 -.769E+03 -.296E+01 -.127E+02 0.768E+03 -.348E-01 -.212E-01 0.473E+00 0.108E-02 -.580E-02 0.190E+00
-.411E+01 -.678E+01 -.774E+03 0.408E+01 0.677E+01 0.774E+03 0.191E-01 0.705E-02 0.492E+00 0.293E-02 -.856E-03 0.193E+00
0.244E+01 0.478E+01 -.774E+03 -.244E+01 -.480E+01 0.773E+03 0.928E-02 0.124E-01 0.485E+00 -.208E-02 -.116E-02 0.192E+00
0.705E+01 -.671E+01 -.767E+03 -.701E+01 0.673E+01 0.767E+03 -.329E-01 -.530E-02 0.473E+00 -.273E-03 -.883E-03 0.194E+00
-.156E+02 -.652E+01 -.751E+03 0.155E+02 0.646E+01 0.750E+03 0.580E-01 0.270E-01 0.483E+00 0.477E-02 0.238E-02 0.193E+00
-.814E+01 0.149E+02 -.744E+03 0.816E+01 -.149E+02 0.743E+03 0.693E-02 -.529E-01 0.602E+00 0.296E-02 -.245E-02 0.189E+00
-.251E+01 -.688E+01 -.740E+03 0.244E+01 0.690E+01 0.740E+03 0.845E-01 -.285E-01 0.207E+00 -.195E-02 0.438E-02 0.193E+00
-.992E+01 0.626E+01 -.766E+03 0.987E+01 -.625E+01 0.766E+03 0.257E-01 0.147E-01 0.495E+00 0.429E-02 -.113E-02 0.193E+00
-.673E+01 -.171E+02 -.760E+03 0.673E+01 0.170E+02 0.760E+03 0.163E-01 0.698E-01 0.454E+00 0.201E-04 0.290E-02 0.194E+00
-.246E+01 -.241E+01 -.773E+03 0.243E+01 0.242E+01 0.772E+03 0.384E-01 -.104E-01 0.517E+00 -.820E-03 0.608E-03 0.194E+00
0.373E+01 -.200E+02 -.766E+03 -.372E+01 0.197E+02 0.766E+03 0.113E-01 0.209E+00 0.252E+00 -.267E-02 0.216E-02 0.195E+00
-.310E+01 0.565E+01 -.768E+03 0.309E+01 -.560E+01 0.768E+03 -.954E-02 -.465E-01 0.512E+00 0.185E-02 -.388E-02 0.192E+00
0.121E+02 0.646E+02 -.244E+04 -.118E+02 -.651E+02 0.244E+04 -.310E+00 0.385E+00 0.886E+00 -.290E-02 0.215E-02 0.619E-01
0.267E+02 0.606E+02 -.260E+04 -.267E+02 -.607E+02 0.260E+04 -.452E-02 0.147E+00 0.105E+01 -.309E-02 -.234E-02 0.604E-01
0.750E+02 0.662E+02 -.252E+04 -.756E+02 -.673E+02 0.252E+04 0.481E+00 0.995E+00 0.206E+01 -.562E-02 0.385E-02 0.610E-01
-.774E+01 0.722E+02 -.257E+04 0.774E+01 -.722E+02 0.257E+04 -.522E-02 0.742E-01 0.815E+00 0.293E-02 -.490E-02 0.592E-01
0.189E+02 -.902E+02 -.244E+04 -.184E+02 0.911E+02 0.244E+04 -.597E+00 -.115E+01 0.227E+01 -.572E-02 0.302E-02 0.586E-01
0.146E+02 -.290E+02 -.260E+04 -.147E+02 0.292E+02 0.260E+04 0.115E+00 -.191E+00 0.991E+00 0.480E-03 -.347E-02 0.586E-01
0.583E+02 -.283E+02 -.257E+04 -.589E+02 0.285E+02 0.257E+04 0.546E+00 -.190E+00 0.141E+01 0.565E-03 -.185E-03 0.599E-01
0.841E+01 0.335E+01 -.263E+04 -.845E+01 -.332E+01 0.263E+04 0.386E-01 -.329E-02 0.100E+01 0.183E-02 -.505E-02 0.579E-01
0.102E+02 0.164E+02 -.263E+04 -.103E+02 -.165E+02 0.263E+04 0.396E-01 0.108E+00 0.103E+01 -.297E-02 0.159E-02 0.586E-01
-.610E+01 0.153E+02 -.261E+04 0.599E+01 -.153E+02 0.261E+04 0.106E+00 0.128E-01 0.107E+01 0.334E-02 0.122E-02 0.585E-01
-.294E+02 0.210E+02 -.261E+04 0.294E+02 -.210E+02 0.261E+04 -.442E-01 0.219E-01 0.102E+01 0.317E-02 -.192E-02 0.584E-01
-.810E+02 0.261E+02 -.252E+04 0.810E+02 -.262E+02 0.252E+04 -.715E-01 0.885E-01 0.728E+00 0.538E-02 0.196E-03 0.586E-01
-.170E+02 -.323E+02 -.262E+04 0.170E+02 0.322E+02 0.262E+04 0.864E-02 0.601E-01 0.102E+01 0.407E-03 -.460E-03 0.585E-01
-.452E+02 -.832E+02 -.248E+04 0.455E+02 0.829E+02 0.248E+04 -.307E+00 0.225E+00 -.252E+00 0.318E-03 0.356E-02 0.604E-01
-.618E+01 -.604E+02 -.260E+04 0.635E+01 0.606E+02 0.260E+04 -.158E+00 -.159E+00 0.101E+01 -.268E-02 0.151E-02 0.586E-01
-.424E+02 -.318E+02 -.260E+04 0.424E+02 0.318E+02 0.260E+04 -.418E-02 -.150E-01 0.103E+01 0.502E-02 0.953E-03 0.579E-01
-.366E+01 0.357E+02 -.257E+03 0.485E+01 -.359E+02 0.258E+03 0.563E+00 0.281E+00 0.181E+01 0.171E-03 0.657E-04 -.478E-02
-.235E+02 -.240E+02 -.239E+03 0.241E+02 0.239E+02 0.236E+03 -.628E+00 -.674E+00 0.467E+01 -.906E-04 0.192E-03 -.449E-02
-.174E+02 0.354E+02 -.298E+03 0.207E+02 -.384E+02 0.300E+03 -.447E+01 0.324E+01 -.184E+01 -.106E-02 0.738E-03 -.534E-02
-.299E+01 -.951E+02 -.335E+03 0.532E+01 0.104E+03 0.338E+03 -.252E+01 -.775E+01 -.299E+01 -.538E-03 -.969E-03 -.574E-02
-.140E+03 -.249E+03 -.165E+04 0.144E+03 0.279E+03 0.165E+04 -.160E+01 -.254E+02 0.396E+00 -.122E-02 -.108E-02 -.309E-01
0.189E+03 -.208E+02 -.183E+04 -.224E+03 0.333E+00 0.181E+04 0.361E+02 0.200E+02 0.132E+02 -.819E-03 0.160E-02 -.322E-01
-.227E+03 0.220E+03 -.169E+04 0.254E+03 -.236E+03 0.169E+04 -.303E+02 0.144E+02 -.940E+01 -.811E-03 0.121E-02 -.314E-01
0.266E+03 0.494E+02 -.174E+04 -.306E+03 -.449E+02 0.174E+04 0.395E+02 -.764E+01 0.248E+01 -.258E-03 0.139E-02 -.339E-01
-.677E+02 0.644E+02 -.187E+04 0.675E+02 -.593E+02 0.189E+04 0.400E+00 -.452E+01 -.161E+02 -.369E-03 0.443E-03 -.323E-01
-----------------------------------------------------------------------------------------------
-.369E+02 0.778E+01 -.152E+01 -.512E-12 0.284E-12 0.432E-11 0.369E+02 -.778E+01 -.635E+01 -.459E-02 0.360E-02 0.788E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98610 6.35726 0.05217 -0.003852 0.004615 -0.133725
9.60037 8.75783 0.05166 0.003993 0.006869 -0.143182
8.21483 6.35707 0.05302 0.008386 0.006065 -0.112021
6.82900 8.75800 0.05264 0.003495 0.008505 -0.115755
12.37173 3.95650 0.05254 -0.001940 -0.001405 -0.122380
10.98617 1.55652 0.05179 0.004062 0.006198 -0.136447
9.60083 3.95666 0.05190 0.007187 0.004596 -0.134989
2.67066 1.55614 0.05147 -0.006834 0.010304 -0.152888
15.14379 8.75794 0.05306 0.002685 0.008466 -0.104431
13.75760 6.35724 0.05264 -0.004850 0.006430 -0.123046
12.37170 8.75759 0.05271 -0.005965 0.005745 -0.120715
5.44280 6.35710 0.05221 0.003679 0.001670 -0.127623
8.21480 1.55626 0.05197 0.004181 0.004126 -0.134988
6.82894 3.95655 0.05320 0.006643 0.003374 -0.103245
5.44280 1.55624 0.05280 0.000422 0.001967 -0.115059
4.05673 3.95648 0.05276 -0.000476 -0.001002 -0.118214
12.37192 7.15674 2.33081 -0.001707 -0.006645 0.073446
10.98611 4.75640 2.33107 0.003923 -0.008791 0.074026
9.60014 7.15779 2.33115 -0.006651 0.012815 0.086183
13.75978 4.75679 2.33204 0.018679 -0.003940 0.074958
10.98563 9.55692 2.33129 -0.003847 -0.004719 0.085954
4.05739 2.35671 2.33169 0.008492 -0.001593 0.082420
8.21506 9.55707 2.32990 0.010416 0.010342 0.035062
12.37369 2.35653 2.33127 0.021831 -0.007035 0.089035
8.21275 4.75774 2.33266 -0.026100 0.009784 0.111540
6.82729 7.15543 2.33284 -0.021993 -0.022702 0.118218
5.44204 4.75718 2.33493 -0.011066 -0.000444 0.119959
15.14464 7.15444 2.33311 0.017303 -0.036479 0.111460
9.60029 2.35622 2.33060 0.004611 -0.006760 0.068034
13.75768 9.55666 2.33117 -0.004474 -0.014320 0.083787
6.82684 2.35667 2.33199 -0.023542 0.004943 0.097357
16.52977 9.55425 2.33298 0.006006 -0.054301 0.129982
5.44411 3.15243 4.59542 0.021168 -0.006777 0.020604
4.05856 5.54928 4.59421 -0.050241 -0.016240 -0.080092
2.67319 3.15142 4.58700 -0.025708 -0.015618 0.021080
12.36959 5.54683 4.57998 -0.010522 -0.003566 0.047252
6.83112 0.75145 4.58239 0.011430 0.011266 0.072005
10.98449 7.94881 4.58291 -0.003734 -0.004155 0.054648
4.05505 0.74882 4.58126 0.003818 -0.002405 0.050608
13.75659 7.95208 4.58084 0.003007 0.014850 0.064738
9.59860 5.54577 4.58430 0.006890 -0.025534 0.083294
8.21527 3.15170 4.58347 0.035303 -0.014754 0.077661
6.82529 5.55179 4.59844 0.006951 -0.003946 0.030928
10.98424 3.14800 4.58404 -0.023315 0.022685 0.103416
8.21280 7.95078 4.58196 0.013522 0.024391 0.045806
1.28129 0.75017 4.57938 0.000296 0.000360 0.059216
5.44219 7.94256 4.59658 0.022585 -0.084562 0.194713
9.60057 0.75244 4.58121 -0.011279 -0.000383 0.073197
6.84605 3.92682 6.89442 -0.005546 -0.035817 0.023659
5.44135 1.52847 6.88112 0.008074 0.055673 0.011225
4.04213 3.92264 6.88455 -0.055765 -0.121712 -0.300461
8.21430 1.53864 6.89733 -0.009215 0.038587 0.074730
5.43617 6.34823 6.90264 -0.072115 -0.204757 0.002451
15.13370 8.75537 6.87979 0.005410 -0.006974 0.032812
13.73339 6.34975 6.86965 -0.031743 0.001996 -0.109135
12.36600 8.74333 6.88469 0.000957 0.023822 -0.018045
2.66585 1.53315 6.88166 0.013209 0.023782 0.007806
12.36226 3.93911 6.88312 0.000742 -0.000698 0.008441
10.98593 1.54017 6.88730 -0.019787 0.010502 -0.027229
9.60195 3.93678 6.90984 -0.067200 -0.026608 0.167862
9.59923 8.73905 6.88575 -0.007241 -0.001278 -0.024596
8.23124 6.34729 6.88845 -0.065849 -0.123761 0.223340
6.83547 8.75009 6.88334 0.002019 -0.005172 0.004284
10.98309 6.34138 6.88794 -0.006669 -0.013651 -0.028656
8.46886 3.27955 9.29068 1.706781 0.069871 3.105316
8.15718 5.48617 8.93206 -0.012462 -0.756036 1.588907
5.61913 4.89583 9.44645 -1.131303 0.306825 0.156566
5.08982 6.30957 9.42268 -0.185791 1.029964 0.548720
8.01732 5.39242 9.99917 2.307688 4.902529 -3.257176
4.80043 5.45347 9.09260 0.991696 -0.527966 -0.551672
8.88890 3.41085 10.59516 -2.871056 -1.930679 -3.316981
6.23309 4.57624 10.82538 -0.646422 -3.140884 1.717090
7.70330 4.43471 11.12054 0.138719 0.590156 -0.401047
-----------------------------------------------------------------------------------
total drift: -0.000090 -0.000044 0.008653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.8970416076 eV
energy without entropy= -451.8952280214 energy(sigma->0) = -451.89643708
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.795
5 0.376 0.216 7.205 7.796
6 0.376 0.215 7.206 7.797
7 0.376 0.215 7.205 7.796
8 0.375 0.216 7.204 7.795
9 0.376 0.216 7.204 7.795
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.203 7.795
12 0.377 0.215 7.204 7.796
13 0.376 0.216 7.204 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.376 0.216 7.204 7.795
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.198 7.840
19 0.367 0.276 7.199 7.841
20 0.366 0.275 7.200 7.841
21 0.367 0.276 7.199 7.841
22 0.366 0.275 7.199 7.840
23 0.366 0.276 7.200 7.842
24 0.366 0.276 7.197 7.839
25 0.366 0.275 7.200 7.841
26 0.366 0.275 7.199 7.840
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.199 7.840
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.198 7.840
31 0.366 0.275 7.198 7.840
32 0.366 0.275 7.199 7.841
33 0.365 0.273 7.197 7.835
34 0.365 0.272 7.201 7.838
35 0.365 0.274 7.195 7.834
36 0.366 0.274 7.197 7.836
37 0.365 0.273 7.197 7.836
38 0.365 0.273 7.197 7.835
39 0.365 0.273 7.197 7.835
40 0.366 0.274 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.365 0.272 7.198 7.836
43 0.365 0.272 7.198 7.836
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.202 7.840
46 0.366 0.274 7.197 7.836
47 0.367 0.275 7.188 7.830
48 0.366 0.273 7.198 7.837
49 0.372 0.214 7.217 7.803
50 0.375 0.214 7.202 7.792
51 0.364 0.207 7.220 7.791
52 0.375 0.216 7.200 7.791
53 0.357 0.224 7.191 7.773
54 0.375 0.214 7.206 7.795
55 0.373 0.211 7.212 7.796
56 0.376 0.215 7.200 7.792
57 0.375 0.215 7.201 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.201 7.791
60 0.373 0.217 7.202 7.792
61 0.376 0.215 7.200 7.792
62 0.383 0.224 7.210 7.816
63 0.374 0.214 7.204 7.792
64 0.375 0.215 7.200 7.791
65 0.764 0.206 0.091 1.061
66 0.993 0.562 0.264 1.819
67 1.084 0.700 0.326 2.111
68 1.196 0.667 0.372 2.235
69 0.145 0.655 0.000 0.801
70 0.149 0.634 0.000 0.784
71 0.157 0.608 0.000 0.765
72 0.154 0.628 0.000 0.782
73 0.516 0.668 0.110 1.293
--------------------------------------------------
tot 28.86 21.00 462.03 511.89
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): 5498.146
User time (sec): 4293.833
System time (sec): 1204.313
Elapsed time (sec): 5501.148
Maximum memory used (kb): 216608.
Average memory used (kb): N/A
Minor page faults: 314033
Major page faults: 6
Voluntary context switches: 3170