iterations/neb0_image03_iter32_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 2024.09.19 23:49:02
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 0.661 0.663 0.001- 3 2.77 2 2.77 11 2.77 7 2.77 10 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 2 2.77 12 2.77 8 2.77 3 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.81
7 0.661 0.413 0.001- 1 2.77 14 2.77 3 2.77 5 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 28 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 14 2.77 3 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.80 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 16 2.77 13 2.77 14 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 30 2.77 28 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 25 2.77 24 2.77 19 2.77 44 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.77 27 2.77 33 2.77 39 2.77 24 2.77 35 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.996 0.080- 39 2.77 21 2.77 45 2.77 24 2.77 46 2.77 19 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 46 2.76 35 2.77 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 18 2.77 31 2.77 19 2.77 29 2.77
42 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.77 47 2.77 32 2.77 25 2.77 27 2.77 28 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 48 2.77 25 2.77 31 2.78 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 31 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 21 2.77 25 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 31 2.76 22 2.77 43 2.77 37 2.77 49 2.77 35 2.77 27 2.77 42 2.77
34 2.77 39 2.78 51 2.78 50 2.80
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.78 36 2.78
53 2.78 43 2.78 55 2.79 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 39 2.77 46 2.77 33 2.77 36 2.77
20 2.78 44 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 55 2.77 38 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 48 2.77 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.80
40 0.828 0.830 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.76 42 2.77 36 2.77 44 2.77 25 2.77 18 2.77 38 2.78 62 2.78
19 2.78 45 2.78 64 2.79 60 2.82
42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 41 2.77 31 2.77 49 2.77 43 2.77
33 2.77 25 2.77 60 2.81 52 2.82
43 0.329 0.579 0.158- 25 2.76 41 2.76 27 2.77 26 2.77 53 2.77 33 2.77 42 2.77 45 2.77
47 2.78 34 2.78 49 2.80 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 36 2.77 48 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.81
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 46 2.77 38 2.77 43 2.77
41 2.78 62 2.79 61 2.80 63 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 23 2.77 45 2.77 48 2.77 47 2.77 35 2.77
39 2.77 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.77 26 2.77 45 2.77 28 2.77 46 2.77 34 2.77 40 2.77
43 2.78 48 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 30 2.77 32 2.77 46 2.77 29 2.77
47 2.78 59 2.79 54 2.80 52 2.81
49 0.414 0.410 0.236- 52 2.75 60 2.77 50 2.77 42 2.77 33 2.77 43 2.80 51 2.80 53 2.80
62 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.78 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.161 0.238- 49 2.75 54 2.76 60 2.77 59 2.77 56 2.77 50 2.78 48 2.81 37 2.82
42 2.82
53 0.162 0.663 0.235- 68 2.70 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 51 2.80
49 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.76 56 2.76 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 37 2.80 38 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 61 2.77 59 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.238- 58 2.75 59 2.76 52 2.77 49 2.77 64 2.77 62 2.79 44 2.81 42 2.81
41 2.82
61 0.412 0.911 0.237- 62 2.75 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.413 0.663 0.236- 66 2.26 61 2.75 64 2.75 63 2.77 41 2.78 53 2.78 45 2.79 60 2.79
43 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.75 61 2.77 53 2.77 62 2.77 59 2.77 54 2.78 47 2.80 45 2.80
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.551 0.385 0.328- 69 1.26 71 1.38 66 1.91 73 2.02
66 0.453 0.575 0.308- 69 1.00 65 1.91 62 2.26
67 0.253 0.495 0.326- 70 0.98 68 1.56
68 0.112 0.635 0.324- 70 0.98 67 1.56 53 2.70
69 0.439 0.498 0.321- 66 1.00 65 1.26
70 0.157 0.537 0.315- 67 0.98 68 0.98
71 0.587 0.356 0.374- 65 1.38
72 0.340 0.473 0.397-
73 0.456 0.491 0.386- 65 2.02
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660927900 0.663073640 0.000920510
0.411073030 0.912973800 0.000729440
0.411127840 0.663073550 0.001030740
0.161053070 0.913050310 0.000943890
0.911148610 0.412887600 0.001029260
0.911190840 0.162918650 0.001056950
0.661077850 0.413043890 0.000926260
0.160994680 0.163103540 0.000907130
0.911096690 0.913026460 0.001137290
0.910919300 0.663037290 0.000962150
0.660976120 0.912989570 0.000937790
0.161121100 0.663001860 0.001022980
0.661118580 0.162899500 0.000990470
0.411144030 0.412957380 0.001061890
0.411045150 0.162930160 0.001015670
0.161089640 0.412905130 0.000987980
0.744464310 0.746019100 0.079949140
0.744490750 0.496000220 0.080003060
0.494480860 0.746199200 0.080045240
0.994753170 0.495989050 0.080014030
0.494480730 0.996045690 0.079976400
0.244681110 0.246337240 0.080148620
0.244621800 0.996232310 0.079790850
0.994999130 0.246330300 0.080208320
0.494357370 0.496171920 0.080102700
0.244633780 0.745864530 0.080086680
0.244557580 0.495979030 0.080037570
0.994751880 0.745712950 0.080022920
0.744606050 0.246106810 0.080047010
0.744401800 0.996164230 0.080099290
0.494237590 0.246181280 0.080112570
0.994912190 0.995546630 0.080248550
0.328491380 0.328960280 0.157910240
0.077903390 0.578906000 0.157308770
0.078438470 0.328831770 0.158010690
0.827721090 0.578520660 0.157485200
0.578351860 0.079277490 0.157895500
0.578132740 0.828820570 0.157656110
0.328262230 0.078716550 0.157632400
0.827799820 0.829524540 0.157503580
0.578420390 0.578148920 0.157922410
0.578948420 0.328418870 0.157844480
0.328895870 0.578500480 0.157626820
0.828009380 0.328755540 0.157835780
0.327967280 0.829200830 0.157537810
0.077858830 0.079025880 0.157631090
0.078270340 0.828794780 0.157900260
0.827776220 0.079233930 0.157923810
0.413643110 0.409535550 0.235998490
0.412185910 0.160445080 0.236709910
0.160496700 0.411117620 0.235962910
0.662149280 0.161435350 0.237821790
0.161901990 0.662750910 0.235264890
0.910830560 0.912345130 0.236877060
0.909088210 0.662865100 0.235553840
0.661252830 0.911996480 0.236674480
0.161882600 0.160638810 0.236701740
0.910755700 0.411420690 0.236757600
0.911734830 0.161408020 0.236754760
0.662799750 0.410564560 0.237651650
0.411928690 0.911302190 0.236717830
0.412512490 0.663379830 0.236279730
0.162086320 0.912084390 0.236781040
0.661474800 0.661154380 0.236809140
0.551270160 0.385425670 0.328219100
0.452564680 0.574573770 0.308265890
0.253293830 0.495365670 0.325943840
0.111822920 0.635130620 0.324328720
0.439377110 0.497764830 0.320682660
0.157022560 0.536756390 0.315109330
0.586800460 0.356295450 0.374031550
0.339582930 0.473078750 0.397424160
0.455923540 0.491094250 0.386280920
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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)
0.66092790 0.66307364 0.00092051
0.41107303 0.91297380 0.00072944
0.41112784 0.66307355 0.00103074
0.16105307 0.91305031 0.00094389
0.91114861 0.41288760 0.00102926
0.91119084 0.16291865 0.00105695
0.66107785 0.41304389 0.00092626
0.16099468 0.16310354 0.00090713
0.91109669 0.91302646 0.00113729
0.91091930 0.66303729 0.00096215
0.66097612 0.91298957 0.00093779
0.16112110 0.66300186 0.00102298
0.66111858 0.16289950 0.00099047
0.41114403 0.41295738 0.00106189
0.41104515 0.16293016 0.00101567
0.16108964 0.41290513 0.00098798
0.74446431 0.74601910 0.07994914
0.74449075 0.49600022 0.08000306
0.49448086 0.74619920 0.08004524
0.99475317 0.49598905 0.08001403
0.49448073 0.99604569 0.07997640
0.24468111 0.24633724 0.08014862
0.24462180 0.99623231 0.07979085
0.99499913 0.24633030 0.08020832
0.49435737 0.49617192 0.08010270
0.24463378 0.74586453 0.08008668
0.24455758 0.49597903 0.08003757
0.99475188 0.74571295 0.08002292
0.74460605 0.24610681 0.08004701
0.74440180 0.99616423 0.08009929
0.49423759 0.24618128 0.08011257
0.99491219 0.99554663 0.08024855
0.32849138 0.32896028 0.15791024
0.07790339 0.57890600 0.15730877
0.07843847 0.32883177 0.15801069
0.82772109 0.57852066 0.15748520
0.57835186 0.07927749 0.15789550
0.57813274 0.82882057 0.15765611
0.32826223 0.07871655 0.15763240
0.82779982 0.82952454 0.15750358
0.57842039 0.57814892 0.15792241
0.57894842 0.32841887 0.15784448
0.32889587 0.57850048 0.15762682
0.82800938 0.32875554 0.15783578
0.32796728 0.82920083 0.15753781
0.07785883 0.07902588 0.15763109
0.07827034 0.82879478 0.15790026
0.82777622 0.07923393 0.15792381
0.41364311 0.40953555 0.23599849
0.41218591 0.16044508 0.23670991
0.16049670 0.41111762 0.23596291
0.66214928 0.16143535 0.23782179
0.16190199 0.66275091 0.23526489
0.91083056 0.91234513 0.23687706
0.90908821 0.66286510 0.23555384
0.66125283 0.91199648 0.23667448
0.16188260 0.16063881 0.23670174
0.91075570 0.41142069 0.23675760
0.91173483 0.16140802 0.23675476
0.66279975 0.41056456 0.23765165
0.41192869 0.91130219 0.23671783
0.41251249 0.66337983 0.23627973
0.16208632 0.91208439 0.23678104
0.66147480 0.66115438 0.23680914
0.55127016 0.38542567 0.32821910
0.45256468 0.57457377 0.30826589
0.25329383 0.49536567 0.32594384
0.11182292 0.63513062 0.32432872
0.43937711 0.49776483 0.32068266
0.15702256 0.53675639 0.31510933
0.58680046 0.35629545 0.37403155
0.33958293 0.47307875 0.39742416
0.45592354 0.49109425 0.38628092
position of ions in cartesian coordinates (Angst):
11.00335600 6.36652572 0.02674304
9.61854912 8.76595121 0.02119199
8.23384744 6.36652485 0.02994548
6.84702718 8.76668582 0.02742228
12.39063415 3.96435534 0.02990249
11.00541216 1.56426935 0.03070695
9.61899125 3.96585596 0.02691009
2.68908797 1.56604458 0.02635431
15.16255290 8.76645683 0.03304102
13.77478392 6.36617670 0.02795278
12.38928688 8.76610263 0.02724506
5.46165053 6.36583652 0.02972004
8.23278009 1.56408549 0.02877554
6.84752065 3.96502533 0.03085047
5.46041117 1.56437987 0.02950766
4.07490321 3.96452365 0.02870320
12.38931969 7.16292957 2.32271534
11.00364586 4.76236419 2.32428185
9.61877678 7.16465881 2.32550728
13.77821814 4.76225694 2.32460055
11.00378668 9.56356899 2.32350731
4.07831276 2.36521599 2.32851072
8.23466045 9.56536083 2.31811663
12.39697446 2.36514935 2.33024514
8.23139413 4.76401277 2.32717663
6.84689219 7.16144546 2.32671121
5.46081979 4.76216073 2.32528444
15.16253560 7.15999006 2.32485883
9.61965275 2.36300350 2.32555870
13.77529348 9.56470715 2.32707756
6.84425572 2.36371853 2.32746338
16.54925326 9.55877725 2.33141392
5.46552540 3.15852412 4.58767332
4.07284305 5.55838705 4.57019917
2.69250163 3.15729022 4.59059164
12.38386011 5.55468720 4.57532489
6.85159945 0.76118571 4.58724509
11.00422411 7.95795091 4.58029023
4.07577142 0.75579982 4.57960140
13.77616025 7.96471010 4.57585887
9.61782769 5.55111792 4.58802689
8.23931605 3.15332575 4.58576284
6.85332337 5.55449344 4.57943929
11.00249609 3.15655830 4.58551008
8.23277285 7.96160199 4.57685333
1.30128895 0.75876987 4.57956334
5.46215715 7.95770328 4.58738338
9.61670069 0.76076747 4.58806756
6.85625895 3.93217051 6.85632532
5.45928275 1.54051928 6.87699379
4.05842038 3.94736081 6.85529164
8.23609092 1.55002740 6.90929658
5.46891705 6.36342701 6.83501247
15.15582542 8.75991501 6.88184990
13.75352828 6.36452341 6.84340717
12.38684959 8.75656744 6.87596446
2.68526914 1.54237939 6.87675643
12.37814625 3.95027075 6.87837930
11.00306922 1.54976499 6.87829679
9.62433774 3.94205058 6.90435361
9.61876925 8.74990119 6.87722388
8.25089676 6.36946561 6.86449602
6.85312819 8.75741151 6.87906029
10.99878010 6.34809787 6.87987666
8.24846427 3.70067862 9.53555646
8.20265947 5.51679099 8.95586759
5.55427758 4.75627153 9.46945467
4.76058378 6.09822979 9.42253154
7.63066375 4.77930715 9.31660470
4.71637508 5.15368604 9.15468602
8.48090323 3.42098375 10.86651862
6.38740971 4.54228286 11.54613036
7.77713433 4.71525934 11.22239237
--------------------------------------------------------------------------------------------------------
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 4623 (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 : 8992
total energy-change (2. order) : 0.4232085E+04 (-0.2538693E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14449.931563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008440 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66073282
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404909.36749384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23946217
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00254518
eigenvalues EBANDS = 2477.82171007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.08544192 eV
energy without entropy = 4232.08289674 energy(sigma->0) = 4232.08459353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4333348E+04 (-0.3932015E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14449.931563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008440 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66073282
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404909.36749384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23946217
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00278100
eigenvalues EBANDS = -1855.52099526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26258959 eV
energy without entropy = -101.25980859 energy(sigma->0) = -101.26166259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3238882E+03 (-0.3031950E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14449.931563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008440 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66073282
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404909.36749384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23946217
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00716203
eigenvalues EBANDS = -2179.41917541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.15082671 eV
energy without entropy = -425.15798874 energy(sigma->0) = -425.15321405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8608136E+01 (-0.8498657E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14449.931563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008440 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66073282
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404909.36749384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23946217
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01153698
eigenvalues EBANDS = -2188.03168599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.75896234 eV
energy without entropy = -433.77049932 energy(sigma->0) = -433.76280800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.3114909E+00 (-0.3104242E+00)
number of electron 674.0000010 magnetization 69.7842985
augmentation part 188.7011259 magnetization 54.6174355
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14449.931563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99831E+01 rms(broyden)= 0.99827E+01
rms(prec ) = 0.10051E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66073282
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404909.36749384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23946217
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01190966
eigenvalues EBANDS = -2188.34354960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07045327 eV
energy without entropy = -434.08236293 energy(sigma->0) = -434.07442316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.5585890E+02 (-0.1125393E+02)
number of electron 674.0000010 magnetization 66.5018833
augmentation part 198.5097880 magnetization 47.9397340
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.114714 electrons x Angstroem
Tr[quadrupol] -14440.351905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 0.617748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68378E+01 rms(broyden)= 0.68376E+01
rms(prec ) = 0.70363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26965599
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404176.95213149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.69235065
PAW double counting = 52100.67452632 -50391.84416994
entropy T*S EENTRO = 0.00040547
eigenvalues EBANDS = -2782.92875214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.21155332 eV
energy without entropy = -378.21195879 energy(sigma->0) = -378.21168848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) :-0.1302396E+03 (-0.1681150E+02)
number of electron 674.0000010 magnetization 63.4415438
augmentation part 193.8512851 magnetization 53.2149478
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.486617 electrons x Angstroem
Tr[quadrupol] -14462.713064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064656 eV
added-field ion interaction -34.618765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91775E+01 rms(broyden)= 0.91772E+01
rms(prec ) = 0.10459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
1.3986 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.96887162
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404991.64445668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91371725
PAW double counting = 57265.89159449 -55602.74243832
entropy T*S EENTRO = 0.01475966
eigenvalues EBANDS = -2003.72976749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.45115765 eV
energy without entropy = -508.46591731 energy(sigma->0) = -508.45607754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10070
total energy-change (2. order) : 0.8407876E+02 (-0.7270153E+01)
number of electron 674.0000010 magnetization 62.1100333
augmentation part 200.8128259 magnetization 49.1082014
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.869583 electrons x Angstroem
Tr[quadrupol] -14452.443013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.102258 eV
added-field ion interaction 49.115022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57003E+01 rms(broyden)= 0.56995E+01
rms(prec ) = 0.73306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
1.6983 0.5376 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.66505589
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404378.67534938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.86343621
PAW double counting = 60467.17781308 -58838.76618676
entropy T*S EENTRO = 0.01072095
eigenvalues EBANDS = -2587.52445119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.37239938 eV
energy without entropy = -424.38312033 energy(sigma->0) = -424.37597303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.5231498E+02 (-0.4230465E+01)
number of electron 674.0000010 magnetization 59.7554622
augmentation part 198.2925506 magnetization 46.3867776
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.819525 electrons x Angstroem
Tr[quadrupol] -14444.433931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.232574 eV
added-field ion interaction -65.658110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78975E+01 rms(broyden)= 0.78969E+01
rms(prec ) = 0.11206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
2.1192 0.7379 0.3000 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.76160890
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404297.45125656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.28047776
PAW double counting = 61164.81578592 -59542.31906867
entropy T*S EENTRO = -0.01537290
eigenvalues EBANDS = -2600.63611414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.68737787 eV
energy without entropy = -476.67200497 energy(sigma->0) = -476.68225357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.8939233E+02 (-0.4185793E+01)
number of electron 674.0000010 magnetization 57.8848847
augmentation part 201.3338243 magnetization 41.3631140
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.755763 electrons x Angstroem
Tr[quadrupol] -14456.488582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016710 eV
added-field ion interaction 22.109246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38675E+01 rms(broyden)= 0.38669E+01
rms(prec ) = 0.43471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
2.2378 0.7165 0.4618 0.2502 0.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.74482858
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404502.58741770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61653116
PAW double counting = 62242.45785924 -60629.98501197
entropy T*S EENTRO = 0.01984333
eigenvalues EBANDS = -2385.43824358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29504912 eV
energy without entropy = -387.31489245 energy(sigma->0) = -387.30166356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9732
total energy-change (2. order) : 0.1329250E+02 (-0.7346347E+00)
number of electron 674.0000010 magnetization 56.6408589
augmentation part 201.1807269 magnetization 40.9982658
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.183656 electrons x Angstroem
Tr[quadrupol] -14455.115060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000987 eV
added-field ion interaction 2.084939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22954E+01 rms(broyden)= 0.22954E+01
rms(prec ) = 0.26693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
2.0165 0.8118 0.8118 0.3516 0.2877 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73624516
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404523.49597129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.17479426
PAW double counting = 62645.21242460 -61034.34884142
entropy T*S EENTRO = -0.01185337
eigenvalues EBANDS = -2329.14590530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.00254555 eV
energy without entropy = -373.99069218 energy(sigma->0) = -373.99859443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.8882346E+00 (-0.3784975E+00)
number of electron 674.0000010 magnetization 55.7557672
augmentation part 201.0392338 magnetization 40.5818213
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.144371 electrons x Angstroem
Tr[quadrupol] -14453.139422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction 0.346706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19954E+01 rms(broyden)= 0.19953E+01
rms(prec ) = 0.22299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
1.9352 0.8663 0.8663 0.4795 0.1039 0.2516 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99838827
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404489.14209753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94160355
PAW double counting = 62214.31648505 -60597.24079265
entropy T*S EENTRO = -0.01093109
eigenvalues EBANDS = -2368.62999757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.89078015 eV
energy without entropy = -374.87984906 energy(sigma->0) = -374.88713646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.1885000E+00 (-0.1571116E+00)
number of electron 674.0000010 magnetization 54.7675010
augmentation part 200.9102025 magnetization 38.4000698
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.000427 electrons x Angstroem
Tr[quadrupol] -14452.495528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12584E+01 rms(broyden)= 0.12583E+01
rms(prec ) = 0.12926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.9245 0.9241 0.9241 0.5857 0.1039 0.2727 0.2727 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65841485
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404482.74344615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.38518840
PAW double counting = 62126.58470125 -60507.87709075
entropy T*S EENTRO = -0.01462033
eigenvalues EBANDS = -2374.57198925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.70228018 eV
energy without entropy = -374.68765985 energy(sigma->0) = -374.69740673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) :-0.2823247E+01 (-0.9294941E-01)
number of electron 674.0000010 magnetization 53.7213029
augmentation part 200.8481849 magnetization 37.4802275
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.191938 electrons x Angstroem
Tr[quadrupol] -14452.399015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001078 eV
added-field ion interaction -3.896973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11338E+01 rms(broyden)= 0.11337E+01
rms(prec ) = 0.12344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
1.9225 0.9312 0.9312 0.5498 0.3153 0.3153 0.1040 0.2369 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75424172
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404489.29294957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06915466
PAW double counting = 62101.74723228 -60482.11661314
entropy T*S EENTRO = -0.01623059
eigenvalues EBANDS = -2365.54692403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52552686 eV
energy without entropy = -377.50929627 energy(sigma->0) = -377.52011667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.2578702E+01 (-0.6966639E-01)
number of electron 674.0000010 magnetization 50.7897959
augmentation part 200.7131633 magnetization 34.8104656
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.221054 electrons x Angstroem
Tr[quadrupol] -14452.923366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction -3.828582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10508E+01 rms(broyden)= 0.10508E+01
rms(prec ) = 0.11190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
1.9720 1.1704 1.1704 0.7424 0.7424 0.3784 0.1039 0.2725 0.2725 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82228125
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404508.26021672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.45689658
PAW double counting = 62063.89648678 -60443.10601559
entropy T*S EENTRO = -0.00754421
eigenvalues EBANDS = -2348.78267847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.10422856 eV
energy without entropy = -380.09668435 energy(sigma->0) = -380.10171382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.6802646E+01 (-0.1908960E+00)
number of electron 674.0000010 magnetization 48.3535784
augmentation part 200.4662899 magnetization 33.0250794
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.003667 electrons x Angstroem
Tr[quadrupol] -14454.567144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.063509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13779E+01 rms(broyden)= 0.13778E+01
rms(prec ) = 0.16178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.1209 1.3640 1.3640 0.9218 0.5027 0.5027 0.1039 0.2996 0.2996 0.2112
0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58878293
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404558.77433615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.51216813
PAW double counting = 62028.92560639 -60406.32364599
entropy T*S EENTRO = -0.00962764
eigenvalues EBANDS = -2306.70238424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.90687476 eV
energy without entropy = -386.89724712 energy(sigma->0) = -386.90366555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.2198157E+01 (-0.6859960E-01)
number of electron 674.0000010 magnetization 45.6887800
augmentation part 200.3633853 magnetization 30.6127258
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.054694 electrons x Angstroem
Tr[quadrupol] -14455.059317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 1.110470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11203E+01 rms(broyden)= 0.11203E+01
rms(prec ) = 0.13556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.1943 1.4534 1.4534 0.8792 0.5822 0.5196 0.5196 0.1039 0.3017 0.2683
0.2515 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76267540
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404580.70885394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.30360103
PAW double counting = 62099.84369451 -60477.47747713
entropy T*S EENTRO = -0.00827412
eigenvalues EBANDS = -2286.69695913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10503158 eV
energy without entropy = -389.09675746 energy(sigma->0) = -389.10227354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.2443298E+01 (-0.1000080E+00)
number of electron 674.0000010 magnetization 42.0810042
augmentation part 200.2344077 magnetization 27.7558447
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.020885 electrons x Angstroem
Tr[quadrupol] -14454.925144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.424028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83556E+00 rms(broyden)= 0.83553E+00
rms(prec ) = 0.89403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.1362 2.1362 0.9204 0.9204 0.7221 0.7221 0.7205 0.1039 0.2936 0.2936
0.2765 0.2267 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22825153
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404587.85436759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.93863357
PAW double counting = 62060.52531678 -60437.54423796
entropy T*S EENTRO = -0.00897817
eigenvalues EBANDS = -2279.70950938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.54832939 eV
energy without entropy = -391.53935122 energy(sigma->0) = -391.54533667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) :-0.4565397E+01 (-0.1552154E+00)
number of electron 674.0000010 magnetization 40.7793921
augmentation part 200.1013682 magnetization 27.4588058
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.085250 electrons x Angstroem
Tr[quadrupol] -14454.877855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -1.222145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69046E+00 rms(broyden)= 0.69043E+00
rms(prec ) = 0.76043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.3160 2.3160 0.9043 0.9043 0.7819 0.7819 0.5772 0.1039 0.3332 0.3332
0.2923 0.2512 0.2018 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42993443
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404595.00826300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.18025946
PAW double counting = 61891.03538756 -60266.18092060
entropy T*S EENTRO = -0.01267308
eigenvalues EBANDS = -2275.43401284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.11372626 eV
energy without entropy = -396.10105318 energy(sigma->0) = -396.10950190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.1845650E+01 (-0.2880940E-01)
number of electron 674.0000010 magnetization 39.9976822
augmentation part 200.0479354 magnetization 27.1496706
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.122597 electrons x Angstroem
Tr[quadrupol] -14454.952762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -4.683835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61113E+00 rms(broyden)= 0.61113E+00
rms(prec ) = 0.67120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.3322 2.3322 0.8911 0.8911 0.8254 0.8254 0.5118 0.3550 0.3550 0.1039
0.2821 0.2821 0.2456 0.2192 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96801766
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404600.61518311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.78204777
PAW double counting = 61823.65499949 -60198.09538531
entropy T*S EENTRO = -0.01851085
eigenvalues EBANDS = -2267.51192344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.95937598 eV
energy without entropy = -397.94086512 energy(sigma->0) = -397.95320569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.8932172E+00 (-0.1061830E-01)
number of electron 674.0000010 magnetization 35.5836555
augmentation part 200.0379079 magnetization 23.0858414
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.144859 electrons x Angstroem
Tr[quadrupol] -14455.005546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction -7.263162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58859E+00 rms(broyden)= 0.58859E+00
rms(prec ) = 0.64740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
2.4570 2.4570 1.0836 1.0836 0.8805 0.8805 0.6194 0.6194 0.5859 0.1039
0.3009 0.3009 0.2851 0.2462 0.2015 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38851681
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404601.68939414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.06488805
PAW double counting = 61808.93627219 -60183.35222819
entropy T*S EENTRO = -0.02156384
eigenvalues EBANDS = -2264.05564587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.85259319 eV
energy without entropy = -398.83102935 energy(sigma->0) = -398.84540524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13386
total energy-change (2. order) :-0.4103977E+01 (-0.1550776E+00)
number of electron 674.0000010 magnetization 29.8598132
augmentation part 200.0145213 magnetization 19.3309820
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.162828 electrons x Angstroem
Tr[quadrupol] -14455.537511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -8.164150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59933E+00 rms(broyden)= 0.59932E+00
rms(prec ) = 0.64548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8208
3.5842 2.0603 1.3009 1.3009 0.9041 0.9041 0.6457 0.6457 0.6784 0.1039
0.3236 0.3236 0.2851 0.2582 0.2276 0.2005 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48736673
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404602.79847583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.80804747
PAW double counting = 61781.21574716 -60156.13658726
entropy T*S EENTRO = -0.01406368
eigenvalues EBANDS = -2262.39516673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.95657033 eV
energy without entropy = -402.94250665 energy(sigma->0) = -402.95188244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13911
total energy-change (2. order) :-0.3894094E+01 (-0.1772476E+00)
number of electron 674.0000010 magnetization 25.0007703
augmentation part 199.9616079 magnetization 16.6324652
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.148566 electrons x Angstroem
Tr[quadrupol] -14456.060076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000646 eV
added-field ion interaction -7.449030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51065E+00 rms(broyden)= 0.51063E+00
rms(prec ) = 0.52864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
5.4459 1.9722 1.4682 1.4682 0.9157 0.9157 0.6912 0.6912 0.7313 0.4815
0.1039 0.3337 0.2871 0.2871 0.2451 0.2137 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.20261682
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404599.19019055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.52624313
PAW double counting = 61760.81362124 -60136.51100663
entropy T*S EENTRO = -0.02017163
eigenvalues EBANDS = -2266.54833869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.85066450 eV
energy without entropy = -406.83049287 energy(sigma->0) = -406.84394062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13280
total energy-change (2. order) :-0.3079176E+01 (-0.1093124E+00)
number of electron 674.0000010 magnetization 21.4444570
augmentation part 199.9421540 magnetization 15.2640169
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.138673 electrons x Angstroem
Tr[quadrupol] -14456.071585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction -6.125515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58077E+00 rms(broyden)= 0.58076E+00
rms(prec ) = 0.60277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
6.2878 1.9221 1.5502 1.5502 1.0015 1.0015 0.6890 0.6890 0.6739 0.4310
0.3838 0.1039 0.2860 0.2860 0.2473 0.2473 0.2159 0.2019 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52621457
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404582.89236209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86168958
PAW double counting = 61725.21355262 -60101.50313906
entropy T*S EENTRO = -0.03059756
eigenvalues EBANDS = -2283.98176020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92984032 eV
energy without entropy = -409.89924276 energy(sigma->0) = -409.91964113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11846
total energy-change (2. order) :-0.1449363E+01 (-0.4051637E-01)
number of electron 674.0000010 magnetization 21.5667687
augmentation part 199.9559420 magnetization 17.1582954
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.130837 electrons x Angstroem
Tr[quadrupol] -14455.928790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction -5.389012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61698E+00 rms(broyden)= 0.61697E+00
rms(prec ) = 0.63370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
6.1570 1.9496 1.4993 1.4993 0.9500 0.9500 0.6940 0.6940 0.7129 0.4907
0.2632 0.1039 0.3623 0.2916 0.2916 0.2522 0.2522 0.2140 0.2016 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.26277973
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404565.78038012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46008273
PAW double counting = 61697.72029506 -60074.47073226
entropy T*S EENTRO = -0.02402241
eigenvalues EBANDS = -2301.42378835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37920382 eV
energy without entropy = -411.35518141 energy(sigma->0) = -411.37119635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) :-0.1798917E+00 (-0.1563652E-02)
number of electron 674.0000010 magnetization 22.0607677
augmentation part 199.9584507 magnetization 17.5837718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.129475 electrons x Angstroem
Tr[quadrupol] -14455.945544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -4.946592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61293E+00 rms(broyden)= 0.61293E+00
rms(prec ) = 0.62955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
6.1891 1.9762 1.4934 1.4934 0.9353 0.9353 0.6971 0.6971 0.7281 0.4948
0.4742 0.3738 0.1039 0.2923 0.2923 0.2513 0.2513 0.2165 0.2022 0.1844
0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70521034
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404566.45790951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27684607
PAW double counting = 61698.47637989 -60075.22374119
entropy T*S EENTRO = -0.02498217
eigenvalues EBANDS = -2301.18746081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55909555 eV
energy without entropy = -411.53411339 energy(sigma->0) = -411.55076817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.1501910E+00 (-0.1154241E-02)
number of electron 674.0000010 magnetization 22.4569384
augmentation part 199.9577021 magnetization 17.7285636
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.126016 electrons x Angstroem
Tr[quadrupol] -14455.978919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -4.814462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61755E+00 rms(broyden)= 0.61755E+00
rms(prec ) = 0.63330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
6.1513 1.9895 1.4911 1.4911 0.9493 0.9572 0.9572 0.6969 0.6969 0.6986
0.4510 0.3274 0.3274 0.3683 0.1039 0.2873 0.2873 0.2479 0.2479 0.2135
0.2015 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.83736632
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404568.69218521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44081685
PAW double counting = 61687.49216370 -60064.13374844
entropy T*S EENTRO = -0.02774831
eigenvalues EBANDS = -2299.20213133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40890460 eV
energy without entropy = -411.38115630 energy(sigma->0) = -411.39965517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) : 0.1142732E-01 (-0.8887829E-03)
number of electron 674.0000010 magnetization 24.0676717
augmentation part 199.9498929 magnetization 19.1620167
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.121156 electrons x Angstroem
Tr[quadrupol] -14456.014168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -4.628763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62900E+00 rms(broyden)= 0.62900E+00
rms(prec ) = 0.64528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
6.0480 1.8536 2.0124 1.4766 1.4766 1.0035 1.0035 0.6917 0.6917 0.6575
0.4780 0.4780 0.4533 0.1039 0.3568 0.2889 0.2889 0.2479 0.2479 0.2164
0.1914 0.1996 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02310007
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404569.99782023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46434602
PAW double counting = 61678.57341670 -60055.21118073
entropy T*S EENTRO = -0.02923307
eigenvalues EBANDS = -2298.09666787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39747729 eV
energy without entropy = -411.36824422 energy(sigma->0) = -411.38773293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12710
total energy-change (2. order) : 0.3788494E+00 (-0.4014786E-02)
number of electron 674.0000010 magnetization 27.4928276
augmentation part 199.9346936 magnetization 21.7196768
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109943 electrons x Angstroem
Tr[quadrupol] -14456.143499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -4.200389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63314E+00 rms(broyden)= 0.63314E+00
rms(prec ) = 0.64931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
6.0273 3.6503 2.0058 1.4482 1.4482 1.0299 1.0299 0.6660 0.6660 0.6648
0.6648 0.6590 0.4604 0.4604 0.1039 0.3086 0.3086 0.2910 0.2606 0.2461
0.2125 0.2013 0.1889 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45155025
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404575.64482080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90124272
PAW double counting = 61663.37713367 -60040.03595929
entropy T*S EENTRO = -0.03346447
eigenvalues EBANDS = -2292.91087181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01862793 eV
energy without entropy = -410.98516345 energy(sigma->0) = -411.00747310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14660
total energy-change (2. order) : 0.1192791E+01 (-0.1018242E-01)
number of electron 674.0000010 magnetization 32.5868809
augmentation part 199.9368933 magnetization 24.8450138
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100288 electrons x Angstroem
Tr[quadrupol] -14456.359356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction -3.831503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60935E+00 rms(broyden)= 0.60935E+00
rms(prec ) = 0.62464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
6.3160 6.4365 1.8344 1.5371 1.5371 0.9687 0.9687 0.8213 0.8213 0.6644
0.6644 0.6757 0.6084 0.6084 0.1039 0.3199 0.3199 0.2873 0.2873 0.2489
0.2489 0.2127 0.2014 0.1893 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82049552
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404585.61480025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30445621
PAW double counting = 61655.29628334 -60032.04079095
entropy T*S EENTRO = -0.02101175
eigenvalues EBANDS = -2283.44703067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82583673 eV
energy without entropy = -409.80482499 energy(sigma->0) = -409.81883282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15220
total energy-change (2. order) : 0.1654522E+01 (-0.1595260E-01)
number of electron 674.0000010 magnetization 34.4862749
augmentation part 199.9605108 magnetization 24.8122022
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.096819 electrons x Angstroem
Tr[quadrupol] -14456.375648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -3.698981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71542E+00 rms(broyden)= 0.71541E+00
rms(prec ) = 0.72811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
7.0806 6.1770 1.7586 1.5735 1.5735 0.9597 0.9597 0.8469 0.8469 0.6666
0.6666 0.6465 0.6248 0.6248 0.1039 0.3206 0.3206 0.2864 0.2864 0.2488
0.2488 0.2127 0.2014 0.1894 0.1699 0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95303682
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404587.91992709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40158025
PAW double counting = 61674.11235629 -60051.30268748
entropy T*S EENTRO = -0.00476319
eigenvalues EBANDS = -2281.28747232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17131491 eV
energy without entropy = -408.16655172 energy(sigma->0) = -408.16972718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) : 0.2161097E+00 (-0.1314294E-02)
number of electron 674.0000010 magnetization 23.0589553
augmentation part 199.9616554 magnetization 13.0422946
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.095580 electrons x Angstroem
Tr[quadrupol] -14456.399437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -3.651628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80488E+00 rms(broyden)= 0.80488E+00
rms(prec ) = 0.81738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
8.4664 2.0607 2.0607 1.9461 1.5445 1.5445 1.0537 1.0537 0.7277 0.7277
0.7144 0.7144 0.6606 0.6606 0.5910 0.1039 0.3395 0.3395 0.2937 0.2937
0.2776 0.2524 0.2486 0.2127 0.2014 0.1891 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00039748
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404589.76994427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.76343361
PAW double counting = 61689.42479588 -60066.80418363
entropy T*S EENTRO = 0.00088591
eigenvalues EBANDS = -2279.44715197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.95520518 eV
energy without entropy = -407.95609109 energy(sigma->0) = -407.95550048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16275
total energy-change (2. order) :-0.3826904E+01 (-0.5000758E-01)
number of electron 674.0000010 magnetization 18.1616939
augmentation part 199.9785119 magnetization 12.0276948
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.080696 electrons x Angstroem
Tr[quadrupol] -14455.715193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -2.842226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60876E+00 rms(broyden)= 0.60874E+00
rms(prec ) = 0.61573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
10.7084 2.5698 2.5698 1.9322 1.6196 1.6196 1.1661 1.1661 0.7279 0.7279
0.7595 0.7595 0.6332 0.6332 0.5028 0.5028 0.1039 0.3518 0.3059 0.3059
0.2845 0.2845 0.2489 0.2489 0.2127 0.2014 0.1891 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80987609
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404550.78220166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21912356
PAW double counting = 61608.63894763 -59985.78360800
entropy T*S EENTRO = -0.03166789
eigenvalues EBANDS = -2318.72914104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78210951 eV
energy without entropy = -411.75044162 energy(sigma->0) = -411.77155355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15241
total energy-change (2. order) :-0.6897385E+00 (-0.1415841E-01)
number of electron 674.0000010 magnetization 11.1166253
augmentation part 199.9836650 magnetization 7.4819534
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.059729 electrons x Angstroem
Tr[quadrupol] -14454.986925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -1.925535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69135E+00 rms(broyden)= 0.69133E+00
rms(prec ) = 0.70528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
13.7347 2.6458 2.6458 1.9810 1.6301 1.6301 1.2456 1.2456 0.7293 0.7293
0.7636 0.7636 0.6100 0.6100 0.5369 0.5369 0.1039 0.3613 0.3143 0.3143
0.2849 0.2849 0.2478 0.2478 0.2014 0.1891 0.2128 0.2167 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72665307
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404520.47270745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26958060
PAW double counting = 61606.49659844 -59984.07017468
entropy T*S EENTRO = -0.01983640
eigenvalues EBANDS = -2349.27852341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47184801 eV
energy without entropy = -412.45201161 energy(sigma->0) = -412.46523588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15581
total energy-change (2. order) :-0.9007438E+00 (-0.2184950E-01)
number of electron 674.0000010 magnetization 7.2144440
augmentation part 200.0166961 magnetization 5.7453780
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.036488 electrons x Angstroem
Tr[quadrupol] -14454.121742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.067423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54257E+00 rms(broyden)= 0.54256E+00
rms(prec ) = 0.56657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
15.2414 2.6310 2.6310 2.0299 1.6057 1.6057 1.2670 1.2670 0.7340 0.7340
0.7470 0.7470 0.5963 0.5963 0.5370 0.5370 0.3898 0.1039 0.3209 0.3209
0.2840 0.2840 0.2470 0.2470 0.2430 0.2127 0.2014 0.1891 0.1700 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58483088
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404484.50156729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15094959
PAW double counting = 61591.22857145 -59969.15755522
entropy T*S EENTRO = 0.01584631
eigenvalues EBANDS = -2385.57022939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37259186 eV
energy without entropy = -413.38843816 energy(sigma->0) = -413.37787396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13654
total energy-change (2. order) :-0.3298706E+00 (-0.6976924E-02)
number of electron 674.0000010 magnetization 6.7432615
augmentation part 200.0526995 magnetization 5.6953921
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.026699 electrons x Angstroem
Tr[quadrupol] -14453.745036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.701406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33771E+00 rms(broyden)= 0.33771E+00
rms(prec ) = 0.36028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
15.2698 2.6346 2.6346 2.0287 1.6051 1.6051 1.2662 1.2662 0.7343 0.7343
0.7459 0.7459 0.5972 0.5972 0.5360 0.5360 0.3851 0.1039 0.3191 0.3191
0.2838 0.2838 0.2451 0.2451 0.2014 0.2128 0.2259 0.1891 0.1700 0.1139
0.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95086538
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404467.37145688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71047164
PAW double counting = 61578.83266649 -59956.83200589
entropy T*S EENTRO = 0.01498698
eigenvalues EBANDS = -2402.88455197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70246244 eV
energy without entropy = -413.71744942 energy(sigma->0) = -413.70745810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) : 0.4726652E-01 (-0.3976600E-03)
number of electron 674.0000010 magnetization 5.6995945
augmentation part 200.0579260 magnetization 4.7232193
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.024649 electrons x Angstroem
Tr[quadrupol] -14453.661936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.573997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30347E+00 rms(broyden)= 0.30347E+00
rms(prec ) = 0.32251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
15.9851 2.7665 2.7665 1.7694 1.7694 1.7350 1.2936 1.2936 0.8856 0.8856
0.7450 0.7450 0.6531 0.6531 0.6241 0.6241 0.5593 0.5593 0.1039 0.3486
0.3208 0.3208 0.2903 0.2903 0.2558 0.2558 0.2485 0.2127 0.2014 0.1891
0.1700 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07827818
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404464.03107950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73773394
PAW double counting = 61583.22223973 -59961.24630987
entropy T*S EENTRO = 0.01288683
eigenvalues EBANDS = -2406.30550703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65519591 eV
energy without entropy = -413.66808274 energy(sigma->0) = -413.65949152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14034
total energy-change (2. order) :-0.5588725E+00 (-0.3646275E-02)
number of electron 674.0000010 magnetization 2.6298802
augmentation part 200.0970806 magnetization 1.8500754
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.001629 electrons x Angstroem
Tr[quadrupol] -14452.947118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.033069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21800E+00 rms(broyden)= 0.21800E+00
rms(prec ) = 0.23838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
19.4674 2.5077 2.5077 2.1527 2.1527 1.5481 1.5481 1.4396 1.0143 1.0143
0.6947 0.6947 0.5923 0.5923 0.6438 0.6438 0.5763 0.5763 0.5351 0.1039
0.3324 0.3324 0.2936 0.2936 0.2855 0.2497 0.2497 0.2526 0.2127 0.2014
0.1891 0.1700 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61922308
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404439.67124765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08508659
PAW double counting = 61647.77797593 -60026.27901769
entropy T*S EENTRO = 0.00712815
eigenvalues EBANDS = -2430.62977866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21406844 eV
energy without entropy = -414.22119659 energy(sigma->0) = -414.21644449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14543
total energy-change (2. order) :-0.5432288E+00 (-0.5536549E-02)
number of electron 674.0000010 magnetization 1.2526023
augmentation part 200.1733435 magnetization 1.0820042
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.038696 electrons x Angstroem
Tr[quadrupol] -14451.911161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 0.323835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13770E+00 rms(broyden)= 0.13770E+00
rms(prec ) = 0.14863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
20.8233 2.4487 2.4487 2.2090 2.2090 1.5531 1.5531 1.5120 1.0723 1.0723
0.7162 0.7162 0.5974 0.5974 0.6315 0.6315 0.6400 0.5601 0.5601 0.1039
0.3504 0.3504 0.3267 0.2931 0.2931 0.2824 0.2497 0.2497 0.2438 0.2127
0.2014 0.1891 0.1700 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97608405
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404401.76658436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33892236
PAW double counting = 61684.73353127 -60063.72536632
entropy T*S EENTRO = -0.00025323
eigenvalues EBANDS = -2468.19019282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75729723 eV
energy without entropy = -414.75704401 energy(sigma->0) = -414.75721282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.1699122E+00 (-0.1462496E-02)
number of electron 674.0000010 magnetization 0.8460579
augmentation part 200.2011826 magnetization 0.9547554
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.054256 electrons x Angstroem
Tr[quadrupol] -14451.470732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 0.292178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12167E+00 rms(broyden)= 0.12166E+00
rms(prec ) = 0.12699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
21.1809 2.4361 2.4361 2.2362 2.2362 1.5490 1.5490 1.5744 1.1236 1.1236
0.7418 0.7418 0.6440 0.6440 0.6610 0.5734 0.5734 0.5640 0.5640 0.4836
0.1039 0.3442 0.3193 0.3054 0.2916 0.2916 0.2014 0.2127 0.2581 0.2535
0.2483 0.2410 0.1891 0.1700 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94438396
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404385.57373402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08746294
PAW double counting = 61680.57026065 -60059.55000169
entropy T*S EENTRO = 0.00034661
eigenvalues EBANDS = -2484.28248970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92720943 eV
energy without entropy = -414.92755604 energy(sigma->0) = -414.92732497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.9944159E-01 (-0.7759648E-03)
number of electron 674.0000010 magnetization 0.4347098
augmentation part 200.2052208 magnetization 0.6139776
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.078038 electrons x Angstroem
Tr[quadrupol] -14451.359244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 3.214278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11107E+00 rms(broyden)= 0.11106E+00
rms(prec ) = 0.11990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
21.6947 2.4080 2.4080 2.4145 2.4145 1.6163 1.5227 1.5227 1.1685 1.1685
0.7846 0.7846 0.6749 0.6749 0.7082 0.5697 0.5697 0.5975 0.5975 0.5684
0.1039 0.3616 0.3303 0.3303 0.2928 0.2928 0.2794 0.2500 0.2500 0.2475
0.2127 0.2014 0.1891 0.1700 0.1662 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86639253
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404377.37727555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96711998
PAW double counting = 61683.10584720 -60062.00558845
entropy T*S EENTRO = 0.00090494
eigenvalues EBANDS = -2495.46061347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02665102 eV
energy without entropy = -415.02755596 energy(sigma->0) = -415.02695266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.1178464E+00 (-0.1429191E-02)
number of electron 674.0000010 magnetization -0.1372877
augmentation part 200.2061520 magnetization 0.1092913
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.094865 electrons x Angstroem
Tr[quadrupol] -14451.007950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 5.322574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95766E-01 rms(broyden)= 0.95764E-01
rms(prec ) = 0.10331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
22.7030 2.5388 2.5388 2.3930 2.3930 1.6308 1.4840 1.4840 1.1560 1.1560
0.8486 0.8486 0.7597 0.7101 0.7101 0.6357 0.6357 0.5735 0.5735 0.5291
0.5291 0.1039 0.3354 0.3354 0.2939 0.2939 0.3018 0.2750 0.2501 0.2501
0.2449 0.2127 0.2014 0.1891 0.1661 0.1700 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97460360
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404364.11928025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82604336
PAW double counting = 61695.99156251 -60074.79729140
entropy T*S EENTRO = 0.00095267
eigenvalues EBANDS = -2510.89764971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14449740 eV
energy without entropy = -415.14545008 energy(sigma->0) = -415.14481496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.1091094E+00 (-0.1334578E-02)
number of electron 674.0000010 magnetization -0.1490302
augmentation part 200.2076400 magnetization 0.1837175
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.098032 electrons x Angstroem
Tr[quadrupol] -14450.609120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 6.085234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93189E-01 rms(broyden)= 0.93189E-01
rms(prec ) = 0.95268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
23.2047 2.4019 2.4019 2.4433 2.4433 1.7654 1.4550 1.4550 1.0868 1.0868
1.1219 1.1219 0.7372 0.7372 0.7253 0.6566 0.6566 0.5706 0.5706 0.5558
0.5558 0.1039 0.3471 0.3471 0.3301 0.2928 0.2928 0.2855 0.2014 0.2127
0.2629 0.2496 0.2496 0.2446 0.1891 0.1700 0.1660 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73724531
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404350.73187443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67445939
PAW double counting = 61697.72934762 -60076.42466677
entropy T*S EENTRO = 0.00154766
eigenvalues EBANDS = -2525.11622736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25360677 eV
energy without entropy = -415.25515442 energy(sigma->0) = -415.25412265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.1445868E+00 (-0.7989631E-03)
number of electron 674.0000010 magnetization 0.1670613
augmentation part 200.2054666 magnetization 0.4771299
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.089819 electrons x Angstroem
Tr[quadrupol] -14450.363008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 5.575424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78028E-01 rms(broyden)= 0.78027E-01
rms(prec ) = 0.80255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
23.1557 2.4061 2.4061 2.4002 2.4002 2.2776 1.4770 1.4770 1.4815 1.1225
1.1225 0.7623 0.7623 0.7774 0.7774 0.6743 0.6743 0.5745 0.5745 0.5492
0.5492 0.5382 0.1039 0.3412 0.3412 0.3196 0.2933 0.2933 0.2837 0.2517
0.2517 0.2466 0.2466 0.2127 0.2014 0.1891 0.1700 0.1660 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22748047
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404343.32374511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50351418
PAW double counting = 61690.17408316 -60068.73798453
entropy T*S EENTRO = 0.00121535
eigenvalues EBANDS = -2532.11931892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39819359 eV
energy without entropy = -415.39940894 energy(sigma->0) = -415.39859871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.8925148E-01 (-0.6024752E-03)
number of electron 674.0000010 magnetization 0.5650049
augmentation part 200.1941919 magnetization 0.7768697
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.083270 electrons x Angstroem
Tr[quadrupol] -14450.200294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 5.168937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62944E-01 rms(broyden)= 0.62943E-01
rms(prec ) = 0.67348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
22.9965 3.3843 2.4076 2.4076 2.3084 2.3084 1.7019 1.5389 1.5389 1.1719
1.1719 0.7465 0.7465 0.7507 0.7507 0.7419 0.7419 0.6793 0.5759 0.5759
0.5584 0.5584 0.1039 0.3825 0.3401 0.3222 0.3180 0.2926 0.2926 0.2792
0.2014 0.2127 0.2498 0.2498 0.2495 0.2426 0.1891 0.1700 0.1659 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.82102650
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404339.32377339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41945819
PAW double counting = 61684.84171174 -60063.27381566
entropy T*S EENTRO = -0.00005289
eigenvalues EBANDS = -2535.84856137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48744507 eV
energy without entropy = -415.48739218 energy(sigma->0) = -415.48742744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12886
total energy-change (2. order) :-0.7732489E-01 (-0.2188845E-02)
number of electron 674.0000010 magnetization 0.3525376
augmentation part 200.1801430 magnetization 0.3979659
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.075908 electrons x Angstroem
Tr[quadrupol] -14449.680916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 4.485461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49209E-01 rms(broyden)= 0.49208E-01
rms(prec ) = 0.55247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
23.0660 4.3138 2.4075 2.4075 2.2070 2.2070 1.8780 1.5427 1.5427 1.2089
1.2089 0.8738 0.8738 0.7347 0.7347 0.7753 0.6816 0.6816 0.5758 0.5758
0.5678 0.5447 0.5447 0.1039 0.3659 0.3360 0.3360 0.2932 0.2932 0.3016
0.2787 0.2014 0.2127 0.2505 0.2505 0.2464 0.2417 0.1891 0.1700 0.1659
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13758506
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404325.64395975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34545238
PAW double counting = 61683.87852507 -60062.13856623
entropy T*S EENTRO = -0.00105497
eigenvalues EBANDS = -2549.01931332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56476995 eV
energy without entropy = -415.56371498 energy(sigma->0) = -415.56441830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11569
total energy-change (2. order) :-0.4527037E-01 (-0.5806665E-03)
number of electron 674.0000010 magnetization 0.1232307
augmentation part 200.1914298 magnetization 0.1756986
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.071743 electrons x Angstroem
Tr[quadrupol] -14449.339480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 3.811247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35050E-01 rms(broyden)= 0.35050E-01
rms(prec ) = 0.38576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
23.1089 5.3682 2.4026 2.4026 2.3091 2.3091 1.9162 1.4948 1.4948 1.1723
1.1723 0.9694 0.9694 0.9684 0.7405 0.7405 0.6770 0.6770 0.5755 0.5755
0.6059 0.5527 0.5527 0.4192 0.1039 0.3444 0.3444 0.3274 0.2929 0.2929
0.3009 0.2775 0.2014 0.2127 0.2505 0.2505 0.2472 0.2414 0.1891 0.1700
0.1659 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46338864
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404315.12354317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26631081
PAW double counting = 61681.88339861 -60060.18662781
entropy T*S EENTRO = -0.00113351
eigenvalues EBANDS = -2558.78839571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61004032 eV
energy without entropy = -415.60890681 energy(sigma->0) = -415.60966249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12231
total energy-change (2. order) :-0.8039711E-01 (-0.9084008E-03)
number of electron 674.0000010 magnetization 0.2628624
augmentation part 200.2041217 magnetization 0.3156083
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.062553 electrons x Angstroem
Tr[quadrupol] -14448.960977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 3.136395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22210E-01 rms(broyden)= 0.22209E-01
rms(prec ) = 0.23289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
22.9539 7.2321 2.4004 2.4004 2.3482 2.3482 1.7635 1.7635 1.4882 1.4882
1.0982 1.0982 0.7438 0.7438 0.7978 0.7978 0.7721 0.6896 0.6896 0.5756
0.5756 0.6297 0.5655 0.5655 0.1039 0.3754 0.3362 0.3362 0.3095 0.2931
0.2931 0.2830 0.2014 0.2127 0.2722 0.2505 0.2505 0.2469 0.2411 0.1891
0.1700 0.1659 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78857320
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404303.50452925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15094858
PAW double counting = 61679.97056329 -60058.32653561
entropy T*S EENTRO = -0.00113410
eigenvalues EBANDS = -2569.64488535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69043743 eV
energy without entropy = -415.68930333 energy(sigma->0) = -415.69005940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) :-0.7931717E-01 (-0.4385095E-03)
number of electron 674.0000010 magnetization 0.3104059
augmentation part 200.1962341 magnetization 0.2955548
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.047209 electrons x Angstroem
Tr[quadrupol] -14448.751579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 2.226192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21174E-01 rms(broyden)= 0.21173E-01
rms(prec ) = 0.26142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
22.8958 8.5429 2.4014 2.4014 2.3765 2.3765 1.8788 1.8788 1.4960 1.4960
1.1175 1.1175 1.0031 0.7399 0.7399 0.7774 0.7774 0.6668 0.6668 0.5755
0.5755 0.6068 0.5709 0.5709 0.4498 0.1039 0.3514 0.3359 0.3359 0.3060
0.2930 0.2930 0.2804 0.2014 0.2127 0.2607 0.2505 0.2505 0.2471 0.2410
0.1891 0.1700 0.1659 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87841975
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404298.77783748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07726771
PAW double counting = 61683.57292311 -60061.90878433
entropy T*S EENTRO = -0.00131477
eigenvalues EBANDS = -2573.48699040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76975460 eV
energy without entropy = -415.76843983 energy(sigma->0) = -415.76931634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.6009642E-01 (-0.8128661E-04)
number of electron 674.0000010 magnetization 0.1755254
augmentation part 200.1924068 magnetization 0.1352988
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.039642 electrons x Angstroem
Tr[quadrupol] -14448.698717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.751072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17481E-01 rms(broyden)= 0.17481E-01
rms(prec ) = 0.21072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
22.8088 9.4142 2.5913 2.5913 2.3261 2.3261 1.5399 1.5399 1.2926 1.2926
0.8815 0.8815 0.7500 0.7500 0.7254 0.5412 0.5412 0.5605 0.5605 0.5556
0.3894 0.3725 0.3493 0.3293 0.3176 0.3075 0.3075 0.1609 0.1663 0.1784
0.1700 0.1891 0.2067 0.2104 0.2794 0.2450 0.2550 0.2517 0.2517 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40331898
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404297.95767589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02306763
PAW double counting = 61685.97611526 -60064.31287679
entropy T*S EENTRO = -0.00122684
eigenvalues EBANDS = -2573.83713517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82985101 eV
energy without entropy = -415.82862418 energy(sigma->0) = -415.82944207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10661
total energy-change (2. order) :-0.4695294E-01 (-0.5394120E-04)
number of electron 674.0000010 magnetization 0.0971047
augmentation part 200.1933927 magnetization 0.0737443
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.031791 electrons x Angstroem
Tr[quadrupol] -14448.704600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.309435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13103E-01 rms(broyden)= 0.13103E-01
rms(prec ) = 0.13843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
22.7859 10.4805 2.5972 2.5972 2.2020 2.2020 1.8513 1.8513 1.2974 1.2974
0.8816 0.8816 0.7485 0.7485 0.5407 0.5407 0.7007 0.6005 0.6005 0.5444
0.4669 0.4069 0.3587 0.3416 0.3223 0.3223 0.3101 0.1626 0.1663 0.1700
0.1832 0.2927 0.1892 0.2102 0.2102 0.2789 0.2550 0.2510 0.2429 0.2429
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96169783
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404298.22710465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97091998
PAW double counting = 61685.29006809 -60063.66208157
entropy T*S EENTRO = -0.00116150
eigenvalues EBANDS = -2573.08570394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87680396 eV
energy without entropy = -415.87564246 energy(sigma->0) = -415.87641679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.2735755E-01 (-0.2004596E-04)
number of electron 674.0000010 magnetization 0.0482478
augmentation part 200.1934800 magnetization 0.0351899
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.024263 electrons x Angstroem
Tr[quadrupol] -14448.699781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.926962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84052E-02 rms(broyden)= 0.84049E-02
rms(prec ) = 0.90232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
22.7914 11.1250 2.5943 2.5943 2.5078 2.0781 2.0781 1.6719 1.3178 1.3178
0.8828 0.8828 0.7585 0.7585 0.5390 0.5390 0.7011 0.6838 0.6838 0.5421
0.5421 0.4079 0.3883 0.3603 0.3333 0.3333 0.3296 0.3110 0.1645 0.1664
0.1700 0.1891 0.1891 0.2119 0.2119 0.2900 0.2789 0.2573 0.2510 0.2451
0.2422 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57923689
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404298.53854861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94771759
PAW double counting = 61686.38923602 -60064.78169563
entropy T*S EENTRO = -0.00118999
eigenvalues EBANDS = -2572.37547959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90416151 eV
energy without entropy = -415.90297152 energy(sigma->0) = -415.90376485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10094
total energy-change (2. order) :-0.9013085E-02 (-0.1062807E-04)
number of electron 674.0000010 magnetization 0.0336236
augmentation part 200.1942628 magnetization 0.0284144
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.017993 electrons x Angstroem
Tr[quadrupol] -14448.714943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.687417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54769E-02 rms(broyden)= 0.54765E-02
rms(prec ) = 0.72060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
22.7885 11.6900 2.6026 2.6026 2.5434 2.1924 2.1924 1.3178 1.3178 1.2871
1.2871 0.8725 0.8725 0.7556 0.7556 0.5379 0.5379 0.7042 0.7042 0.5667
0.5667 0.5111 0.4137 0.3674 0.3425 0.3425 0.3215 0.3215 0.3102 0.1648
0.1664 0.1700 0.1892 0.1892 0.2125 0.2125 0.2843 0.2785 0.2575 0.2510
0.2448 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33969986
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404299.36505620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94223794
PAW double counting = 61686.68161073 -60065.08995668
entropy T*S EENTRO = -0.00128415
eigenvalues EBANDS = -2571.29698790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91317459 eV
energy without entropy = -415.91189045 energy(sigma->0) = -415.91274654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8880
total energy-change (2. order) :-0.4195716E-02 (-0.6327851E-05)
number of electron 674.0000010 magnetization 0.0378209
augmentation part 200.1953641 magnetization 0.0336145
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.013351 electrons x Angstroem
Tr[quadrupol] -14448.732401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.470231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38522E-02 rms(broyden)= 0.38519E-02
rms(prec ) = 0.51458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
22.7342 12.0309 2.6046 2.6046 2.6191 2.2133 2.2133 1.5348 1.5348 1.2937
1.2937 0.8803 0.8803 0.7569 0.7569 0.7189 0.7189 0.5390 0.5390 0.5713
0.5713 0.5549 0.4196 0.4094 0.3595 0.3382 0.3382 0.3337 0.3138 0.3013
0.1645 0.1664 0.1700 0.1885 0.1885 0.2112 0.2112 0.2815 0.2738 0.2572
0.2509 0.2448 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12251791
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404300.09888312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94043963
PAW double counting = 61686.73765769 -60065.16108395
entropy T*S EENTRO = -0.00128998
eigenvalues EBANDS = -2570.33329032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91737031 eV
energy without entropy = -415.91608033 energy(sigma->0) = -415.91694032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7914
total energy-change (2. order) :-0.2082606E-02 (-0.3496442E-05)
number of electron 674.0000010 magnetization 0.0353423
augmentation part 200.1953945 magnetization 0.0283665
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.009628 electrons x Angstroem
Tr[quadrupol] -14448.754338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.310391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27915E-02 rms(broyden)= 0.27912E-02
rms(prec ) = 0.32446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
14.0094 11.9364 2.7775 2.3155 2.3155 2.1565 1.7831 1.3746 1.3746 1.0232
1.0232 0.8296 0.8296 0.6531 0.6531 0.5572 0.5572 0.6069 0.6069 0.5779
0.4373 0.4267 0.1382 0.3759 0.3465 0.3465 0.1663 0.1687 0.1700 0.1888
0.2184 0.3149 0.2999 0.2930 0.2791 0.2715 0.2410 0.2433 0.2492 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96268118
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404300.97657650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94195778
PAW double counting = 61686.22668984 -60064.65604790
entropy T*S EENTRO = -0.00131031
eigenvalues EBANDS = -2569.29340882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91945292 eV
energy without entropy = -415.91814261 energy(sigma->0) = -415.91901615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7033
total energy-change (2. order) :-0.4720854E-03 (-0.1757017E-05)
number of electron 674.0000010 magnetization 0.0380014
augmentation part 200.1946947 magnetization 0.0317439
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.006870 electrons x Angstroem
Tr[quadrupol] -14448.774164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.221459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27689E-02 rms(broyden)= 0.27686E-02
rms(prec ) = 0.32682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
13.9899 12.0845 2.7816 2.3355 2.3355 2.1581 1.7394 1.7394 1.2290 1.0217
1.0217 0.8087 0.8087 0.8300 0.6651 0.6651 0.5494 0.5494 0.5792 0.5792
0.4460 0.4460 0.1396 0.3877 0.3732 0.1663 0.1688 0.1700 0.1888 0.3387
0.3301 0.2184 0.3077 0.2942 0.2878 0.2756 0.2645 0.2408 0.2430 0.2482
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87374970
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404301.81132699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94519889
PAW double counting = 61685.69970946 -60064.12776039
entropy T*S EENTRO = -0.00131895
eigenvalues EBANDS = -2568.37473853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91992500 eV
energy without entropy = -415.91860606 energy(sigma->0) = -415.91948535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) :-0.4813449E-03 (-0.9840657E-06)
number of electron 674.0000010 magnetization 0.0039016
augmentation part 200.1939862 magnetization -0.0032512
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.004590 electrons x Angstroem
Tr[quadrupol] -14448.786659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.134276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28297E-02 rms(broyden)= 0.28294E-02
rms(prec ) = 0.35229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
14.4378 12.0722 2.8201 2.2146 2.2146 2.5287 2.1598 1.6864 1.2089 1.2089
1.0639 1.0639 0.8240 0.8240 0.6928 0.6928 0.5499 0.5499 0.5921 0.5921
0.4890 0.4890 0.1326 0.3882 0.3755 0.1663 0.1685 0.1700 0.1887 0.3417
0.3417 0.2164 0.3141 0.3051 0.2941 0.2824 0.2745 0.2542 0.2498 0.2459
0.2423 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78656800
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404302.37221479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94716863
PAW double counting = 61685.09572998 -60063.52061235
entropy T*S EENTRO = -0.00132955
eigenvalues EBANDS = -2567.73227807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92040635 eV
energy without entropy = -415.91907680 energy(sigma->0) = -415.91996316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6853
total energy-change (2. order) :-0.7685020E-03 (-0.1387494E-05)
number of electron 674.0000010 magnetization -0.0069850
augmentation part 200.1940538 magnetization -0.0070194
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.002187 electrons x Angstroem
Tr[quadrupol] -14448.802650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.057443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14933E-02 rms(broyden)= 0.14928E-02
rms(prec ) = 0.18206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
14.5422 12.0944 2.7996 2.7996 2.2137 2.2137 2.1514 1.7706 1.2864 1.2864
1.0713 1.0713 0.8117 0.8117 0.6949 0.6949 0.5480 0.5480 0.6525 0.6525
0.5345 0.4808 0.4144 0.1321 0.3775 0.3638 0.3392 0.3392 0.1663 0.1685
0.1700 0.1886 0.2190 0.3084 0.2957 0.2936 0.2799 0.2733 0.2347 0.2505
0.2505 0.2409 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70973588
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404303.03941555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94879895
PAW double counting = 61684.65287406 -60063.07939165
entropy T*S EENTRO = -0.00131951
eigenvalues EBANDS = -2566.98901884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92117485 eV
energy without entropy = -415.91985534 energy(sigma->0) = -415.92073501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6486
total energy-change (2. order) :-0.3660130E-03 (-0.5409659E-06)
number of electron 674.0000010 magnetization -0.0012271
augmentation part 200.1941450 magnetization 0.0009117
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.001129 electrons x Angstroem
Tr[quadrupol] -14448.807086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.022920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10185E-02 rms(broyden)= 0.10179E-02
rms(prec ) = 0.11358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
14.4979 12.1487 3.1101 2.1944 2.1944 2.7209 2.1531 1.8327 1.2983 1.2983
1.0501 1.0501 0.9787 0.8274 0.8274 0.6928 0.6928 0.5606 0.5606 0.5891
0.5891 0.4885 0.4885 0.1254 0.3888 0.3888 0.3669 0.1663 0.1680 0.1701
0.1887 0.3436 0.3335 0.2162 0.3089 0.2952 0.2906 0.2793 0.2722 0.2528
0.2488 0.2388 0.2410 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67521239
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404303.28526903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94935321
PAW double counting = 61684.48199427 -60062.90882746
entropy T*S EENTRO = -0.00131000
eigenvalues EBANDS = -2566.70925605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92154086 eV
energy without entropy = -415.92023086 energy(sigma->0) = -415.92110419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5218
total energy-change (2. order) :-0.2077683E-03 (-0.2670276E-06)
number of electron 674.0000010 magnetization -0.0042901
augmentation part 200.1940107 magnetization -0.0035996
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.000372 electrons x Angstroem
Tr[quadrupol] -14448.810118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67470E-03 rms(broyden)= 0.67385E-03
rms(prec ) = 0.81073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
10.1941 8.7281 3.1723 2.2575 2.2575 2.7477 2.2011 1.2849 1.2849 1.0127
1.0127 0.7531 0.7531 0.8425 0.8425 0.5478 0.5478 0.6910 0.5518 0.5518
0.4772 0.3834 0.1441 0.1899 0.1702 0.1664 0.1674 0.3607 0.3490 0.3241
0.3145 0.3104 0.2838 0.2838 0.2741 0.2582 0.2399 0.2423 0.2453 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65762989
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404303.52107614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95038126
PAW double counting = 61684.41716787 -60062.84343489
entropy T*S EENTRO = -0.00130763
eigenvalues EBANDS = -2566.45767080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92174863 eV
energy without entropy = -415.92044100 energy(sigma->0) = -415.92131275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5870
total energy-change (2. order) :-0.1027861E-03 (-0.2615541E-06)
number of electron 674.0000010 magnetization 0.0031021
augmentation part 200.1940555 magnetization 0.0046087
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.001644 electrons x Angstroem
Tr[quadrupol] -14448.810067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.082432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13341E-02 rms(broyden)= 0.13336E-02
rms(prec ) = 0.19418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
10.1746 8.6910 3.1174 3.1174 2.1814 2.1814 2.1940 1.3033 1.3033 1.2113
1.0865 1.0865 0.7367 0.7367 0.7990 0.7990 0.5522 0.5522 0.6016 0.5504
0.5504 0.1035 0.4109 0.1889 0.1700 0.1662 0.1674 0.3732 0.3620 0.3399
0.2261 0.3210 0.3101 0.2421 0.2444 0.2482 0.2580 0.2662 0.2788 0.2788
0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56986086
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404303.76932687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95119306
PAW double counting = 61684.34853090 -60062.77504090
entropy T*S EENTRO = -0.00131420
eigenvalues EBANDS = -2566.12231608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92185142 eV
energy without entropy = -415.92053722 energy(sigma->0) = -415.92141335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4231
total energy-change (2. order) :-0.1235949E-03 (-0.1377806E-06)
number of electron 674.0000010 magnetization -0.0000971
augmentation part 200.1939730 magnetization -0.0002511
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.002891 electrons x Angstroem
Tr[quadrupol] -14448.810281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.188111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11693E-02 rms(broyden)= 0.11688E-02
rms(prec ) = 0.16870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
10.2101 8.6363 3.9688 2.7669 2.2542 2.2542 2.2012 1.3773 1.1729 1.1729
1.0917 1.0917 0.8436 0.8436 0.7244 0.7244 0.5666 0.5666 0.6608 0.5910
0.5352 0.5352 0.1050 0.4004 0.3711 0.3711 0.1898 0.1700 0.1662 0.1674
0.3337 0.3237 0.3103 0.2235 0.2959 0.2577 0.2577 0.2425 0.2445 0.2483
0.2795 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46418115
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404303.94400016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95183119
PAW double counting = 61684.36406294 -60062.79135843
entropy T*S EENTRO = -0.00131456
eigenvalues EBANDS = -2565.84193897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92197501 eV
energy without entropy = -415.92066045 energy(sigma->0) = -415.92153682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.8305599E-04 (-0.6532685E-07)
number of electron 674.0000010 magnetization -0.0030698
augmentation part 200.1939099 magnetization -0.0026461
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.003219 electrons x Angstroem
Tr[quadrupol] -14448.812042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.228640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53280E-03 rms(broyden)= 0.53171E-03
rms(prec ) = 0.72632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
10.2869 8.0959 4.1083 2.4642 2.4642 2.7617 2.1962 1.7899 1.1647 1.1647
1.0541 1.0541 0.9067 0.8708 0.7203 0.7203 0.7489 0.5689 0.5689 0.6601
0.5425 0.5425 0.0780 0.4379 0.3688 0.3688 0.3691 0.1898 0.1661 0.1674
0.1700 0.2177 0.3281 0.3240 0.3103 0.2960 0.2794 0.2742 0.2606 0.2493
0.2478 0.2413 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42365236
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404304.06152441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95227316
PAW double counting = 61684.26184732 -60062.68890279
entropy T*S EENTRO = -0.00131244
eigenvalues EBANDS = -2565.68465308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92205807 eV
energy without entropy = -415.92074562 energy(sigma->0) = -415.92162058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4946
total energy-change (2. order) :-0.7854555E-04 (-0.1745150E-06)
number of electron 674.0000010 magnetization -0.0042139
augmentation part 200.1938936 magnetization -0.0031089
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002752 electrons x Angstroem
Tr[quadrupol] -14448.813265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.195454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94573E-03 rms(broyden)= 0.94505E-03
rms(prec ) = 0.13370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
10.7884 7.8323 4.1129 2.5100 2.5100 2.7256 2.1979 1.7998 1.2208 1.2208
1.0972 1.0972 0.7416 0.7416 0.8577 0.8577 0.5641 0.5641 0.7465 0.7254
0.5591 0.5591 0.0482 0.5182 0.4073 0.3724 0.3724 0.1661 0.1700 0.1673
0.1905 0.2006 0.3314 0.3243 0.3103 0.2959 0.2824 0.2781 0.2715 0.2355
0.2413 0.2496 0.2496 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45683789
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404304.14106712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95258338
PAW double counting = 61684.25656257 -60062.68357009
entropy T*S EENTRO = -0.00130509
eigenvalues EBANDS = -2565.63873997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92213661 eV
energy without entropy = -415.92083152 energy(sigma->0) = -415.92170158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.3207275E-04 (-0.1032217E-07)
number of electron 674.0000010 magnetization -0.0024571
augmentation part 200.1938806 magnetization -0.0011070
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002717 electrons x Angstroem
Tr[quadrupol] -14448.812214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.192957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73511E-03 rms(broyden)= 0.73434E-03
rms(prec ) = 0.10398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
10.8781 3.1049 3.1049 2.3285 2.3285 2.1944 1.9144 1.9144 1.2153 1.2153
1.1255 0.7105 0.7105 0.8433 0.7386 0.7386 0.5620 0.5620 0.5768 0.5768
0.5623 0.0564 0.4851 0.4065 0.3707 0.1699 0.1660 0.1672 0.3333 0.3333
0.2038 0.3104 0.2949 0.2258 0.2808 0.2756 0.2689 0.2504 0.2443 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45933573
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404304.14316642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95259734
PAW double counting = 61684.27832998 -60062.70536695
entropy T*S EENTRO = -0.00130571
eigenvalues EBANDS = -2565.63915447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92216868 eV
energy without entropy = -415.92086298 energy(sigma->0) = -415.92173345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2210
total energy-change (2. order) : 0.8567557E-05 (-0.9250331E-09)
number of electron 674.0000010 magnetization -0.0024571
augmentation part 200.1938806 magnetization -0.0011070
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002675 electrons x Angstroem
Tr[quadrupol] -14448.809859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.189969 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46232335
Ewald energy TEWEN = 354421.92592850
-Hartree energ DENC = -404304.09495613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95238529
PAW double counting = 61684.35006686 -60062.77752895
entropy T*S EENTRO = -0.00130573
eigenvalues EBANDS = -2565.68970661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92216012 eV
energy without entropy = -415.92085439 energy(sigma->0) = -415.92172487
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9009 2 -73.8891 3 -73.9014 4 -73.8942 5 -73.8998
6 -73.8918 7 -73.8963 8 -73.8963 9 -73.9034 10 -73.8941
11 -73.9007 12 -73.8964 13 -73.8982 14 -73.9004 15 -73.8982
16 -73.8956 17 -74.4212 18 -74.4213 19 -74.4124 20 -74.4159
21 -74.4090 22 -74.4183 23 -74.4084 24 -74.4228 25 -74.4169
26 -74.4148 27 -74.4142 28 -74.4185 29 -74.4210 30 -74.4254
31 -74.4137 32 -74.4269 33 -74.4405 34 -74.4184 35 -74.4463
36 -74.4272 37 -74.4117 38 -74.4120 39 -74.4146 40 -74.4267
41 -74.4116 42 -74.4111 43 -74.4135 44 -74.4092 45 -74.4042
46 -74.4168 47 -74.4524 48 -74.4085 49 -73.9256 50 -73.8926
51 -73.9352 52 -73.8833 53 -73.9616 54 -73.8907 55 -73.9101
56 -73.9198 57 -73.9024 58 -73.9008 59 -73.9198 60 -73.8775
61 -73.9264 62 -73.9102 63 -73.9058 64 -73.9224 65 -38.9572
66 -40.6356 67 -39.9903 68 -40.2284 69 -77.5848 70 -76.5672
71 -76.0390 72 -76.1647 73 -94.9127
E-fermi : -0.2495 XC(G=0): -5.1255 alpha+bet : -5.3841
Fermi energy: -0.2494581552
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6313 1.00000
2 -21.3996 1.00000
3 -21.0662 1.00000
4 -20.3222 1.00000
5 -11.0618 1.00000
6 -10.0095 1.00000
7 -9.8462 1.00000
8 -8.9146 1.00000
9 -8.4908 1.00000
10 -8.0188 1.00000
11 -8.0150 1.00000
12 -8.0133 1.00000
13 -8.0077 1.00000
14 -8.0057 1.00000
15 -8.0027 1.00000
16 -7.4037 1.00000
17 -7.3276 1.00000
18 -7.2022 1.00000
19 -7.0832 1.00000
20 -7.0812 1.00000
21 -7.0735 1.00000
22 -6.9537 1.00000
23 -6.9438 1.00000
24 -6.9369 1.00000
25 -6.9337 1.00000
26 -6.9313 1.00000
27 -6.9250 1.00000
28 -6.9181 1.00000
29 -6.9150 1.00000
30 -6.9045 1.00000
31 -6.8273 1.00000
32 -6.5758 1.00000
33 -6.4784 1.00000
34 -6.4760 1.00000
35 -6.4737 1.00000
36 -6.2202 1.00000
37 -6.1822 1.00000
38 -6.1770 1.00000
39 -6.1747 1.00000
40 -6.1731 1.00000
41 -6.1682 1.00000
42 -6.1665 1.00000
43 -6.1647 1.00000
44 -6.1645 1.00000
45 -6.1629 1.00000
46 -6.1602 1.00000
47 -6.1593 1.00000
48 -6.1573 1.00000
49 -6.1543 1.00000
50 -6.1534 1.00000
51 -6.0813 1.00000
52 -6.0721 1.00000
53 -6.0658 1.00000
54 -6.0342 1.00000
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spin component 2
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band No. band energies occupation
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335 -0.4098 1.00003
336 -0.4059 1.00004
337 -0.4023 1.00007
338 -0.3991 1.00010
339 -0.3956 1.00014
340 -0.3809 1.00064
341 -0.3716 1.00149
342 -0.3628 1.00308
343 -0.3050 1.03311
344 -0.1367 -0.00322
345 -0.1342 -0.00263
346 -0.1295 -0.00180
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350 -0.0859 -0.00002
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376 1.5721 0.00000
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380 2.5813 0.00000
381 2.6481 0.00000
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383 2.7454 0.00000
384 3.0524 0.00000
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386 3.0651 0.00000
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388 3.5335 0.00000
389 3.5397 0.00000
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395 3.8522 0.00000
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399 4.3967 0.00000
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403 4.6912 0.00000
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406 4.9922 0.00000
407 5.1846 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.704 0.000 0.000 -0.012 0.000 -6.801 0.000 0.000
0.000 -6.586 -0.000 -0.000 -0.011 0.000 -6.686 -0.000
0.000 -0.000 -6.578 0.000 0.000 0.000 -0.000 -6.679
-0.012 -0.000 0.000 -6.587 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.704 0.000 -0.011 0.000
-6.801 0.000 0.000 -0.012 0.000 -6.881 0.000 0.000
0.000 -6.686 -0.000 -0.000 -0.011 0.000 -6.770 -0.000
0.000 -0.000 -6.679 0.000 0.000 0.000 -0.000 -6.763
-0.012 -0.000 0.000 -6.687 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.801 0.000 -0.011 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.704 0.000 0.000 -0.012 0.000 -6.801 0.000 0.000
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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) -37.76690
E6 (eV) : -19.9737
E8 (eV) : -17.7932
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389903.72993389256.27670************ -355.71050 -123.33780 13.73756
Hartree400129.03289399591.68941************ -256.67458 -120.95490 47.61027
E(xc) -2991.14702 -2991.31882 -3009.86597 -0.37782 -0.14113 -0.05597
Local ************************807979.47399 598.92526 244.43314 -65.37138
n-local 309.10115 307.16844 241.20636 0.80021 2.42015 -1.47869
augment 3336.14724 3336.50186 3451.19002 0.18088 -1.09224 -0.14607
Kinetic 9862.48767 9857.10271 10168.59744 12.39313 -2.81432 4.89170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71562 -39.60681 -26.70732 -0.01053 0.00249 -0.00964
-------------------------------------------------------------------------------------
Total -64.22846 -66.80162 2.74024 -0.47395 -1.48461 -0.82221
in kB -33.27400 -34.60705 1.41960 -0.24553 -0.76911 -0.42595
external pressure = -22.15 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.428E+02 -.336E+02 -.261E+04 0.427E+02 0.335E+02 0.261E+04 0.111E+00 0.790E-01 0.922E+00 0.751E-03 0.185E-02 0.576E-02
-.347E+02 0.551E+02 -.257E+03 0.352E+02 -.558E+02 0.257E+03 -.909E+00 0.186E+01 0.792E+00 0.413E-04 0.253E-04 -.426E-03
-.572E+02 -.745E+02 -.278E+03 0.614E+02 0.798E+02 0.275E+03 -.411E+01 -.543E+01 0.257E+01 0.881E-04 0.279E-03 -.496E-03
-.318E+02 0.338E+02 -.318E+03 0.387E+02 -.373E+02 0.321E+03 -.695E+01 0.355E+01 -.260E+01 -.212E-03 0.832E-04 -.525E-03
0.173E+02 -.932E+02 -.330E+03 -.173E+02 0.101E+03 0.332E+03 -.143E+00 -.775E+01 -.214E+01 -.123E-03 0.895E-04 -.434E-03
-.139E+02 -.609E+02 -.167E+04 -.120E+02 0.491E+02 0.167E+04 0.262E+02 0.115E+02 0.476E+00 -.292E-04 0.960E-03 -.301E-02
0.176E+03 -.294E+01 -.184E+04 -.211E+03 -.183E+02 0.182E+04 0.340E+02 0.215E+02 0.178E+02 -.809E-03 0.468E-03 -.316E-02
-.214E+03 0.274E+03 -.167E+04 0.237E+03 -.312E+03 0.167E+04 -.219E+02 0.371E+02 -.108E+01 0.514E-03 0.210E-04 -.194E-02
0.264E+03 0.985E+01 -.168E+04 -.314E+03 -.155E+02 0.169E+04 0.493E+02 0.569E+01 -.130E+02 -.181E-03 0.517E-03 -.231E-02
-.172E+03 -.207E+03 -.172E+04 0.175E+03 0.216E+03 0.173E+04 -.211E+01 -.943E+01 -.838E+01 0.442E-03 0.798E-03 -.200E-02
-----------------------------------------------------------------------------------------------
-.735E+02 -.591E+02 0.437E+01 -.227E-12 0.284E-13 0.205E-11 0.735E+02 0.591E+02 -.487E+01 -.186E-03 0.318E-02 0.496E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00336 6.36653 0.02674 -0.002011 -0.001151 0.004261
9.61855 8.76595 0.02119 0.002181 0.003034 0.001080
8.23385 6.36652 0.02995 0.002881 0.004466 -0.000375
6.84703 8.76669 0.02742 -0.002154 -0.000368 0.009957
12.39063 3.96436 0.02990 -0.004262 0.005905 0.002884
11.00541 1.56427 0.03071 0.002425 -0.001981 0.024280
9.61899 3.96586 0.02691 -0.000251 0.001105 0.014473
2.68909 1.56604 0.02635 0.008161 0.001031 0.005422
15.16255 8.76646 0.03304 -0.001634 0.002061 0.008496
13.77478 6.36618 0.02795 -0.003993 0.003902 -0.007444
12.38929 8.76610 0.02725 0.000014 0.002253 0.000781
5.46165 6.36584 0.02972 0.002451 0.003984 -0.006853
8.23278 1.56409 0.02878 0.000137 0.002296 0.015215
6.84752 3.96503 0.03085 0.005860 -0.002091 -0.000710
5.46041 1.56438 0.02951 -0.002183 -0.002902 0.000918
4.07490 3.96452 0.02870 -0.000584 -0.001087 -0.004649
12.38932 7.16293 2.32272 -0.001830 0.000609 -0.016681
11.00365 4.76236 2.32428 -0.005402 -0.005088 -0.007023
9.61878 7.16466 2.32551 0.007659 -0.006001 -0.017329
13.77822 4.76226 2.32460 -0.011745 -0.001668 -0.033816
11.00379 9.56357 2.32351 0.008831 -0.000924 -0.006789
4.07831 2.36522 2.32851 0.009830 -0.008135 -0.009394
8.23466 9.56536 2.31812 0.006126 -0.006019 -0.006335
12.39697 2.36515 2.33025 -0.016345 -0.011083 -0.016620
8.23139 4.76401 2.32718 0.017731 -0.021681 -0.016861
6.84689 7.16145 2.32671 0.003604 0.001717 -0.030167
5.46082 4.76216 2.32528 0.004771 -0.007780 -0.050188
15.16254 7.15999 2.32486 -0.004347 0.008732 -0.029088
9.61965 2.36300 2.32556 -0.004580 -0.003764 0.004714
13.77529 9.56471 2.32708 0.000318 0.004639 -0.005256
6.84426 2.36372 2.32746 0.023912 -0.008863 -0.003701
16.54925 9.55878 2.33141 -0.005922 0.014144 -0.004301
5.46553 3.15852 4.58767 -0.013986 -0.020237 -0.072619
4.07284 5.55839 4.57020 -0.005328 -0.004440 -0.065479
2.69250 3.15729 4.59059 -0.028963 -0.010958 -0.051666
12.38386 5.55469 4.57532 -0.002207 0.000891 -0.022620
6.85160 0.76119 4.58725 -0.015693 -0.008508 -0.015266
11.00422 7.95795 4.58029 0.003861 0.000883 -0.012127
4.07577 0.75580 4.57960 -0.000761 0.001074 -0.007182
13.77616 7.96471 4.57586 0.000233 0.004133 -0.019183
9.61783 5.55112 4.58803 0.026526 -0.000921 -0.063253
8.23932 3.15333 4.58576 0.024702 -0.019246 -0.038174
6.85332 5.55449 4.57944 -0.007982 0.014993 -0.110985
11.00250 3.15656 4.58551 0.019549 -0.024688 -0.030468
8.23277 7.96160 4.57685 0.003501 0.049787 -0.067619
1.30129 0.75877 4.57956 0.011348 -0.004183 0.004032
5.46216 7.95770 4.58738 -0.003495 0.028526 -0.046523
9.61670 0.76077 4.58807 0.016205 -0.010879 -0.007604
6.85626 3.93217 6.85633 -0.051248 0.025458 -0.190982
5.45928 1.54052 6.87699 -0.005949 -0.009862 0.051881
4.05842 3.94736 6.85529 -0.030841 -0.013694 -0.030213
8.23609 1.55003 6.90930 -0.002069 -0.029165 -0.086498
5.46892 6.36343 6.83501 -0.015147 0.027595 -0.048192
15.15583 8.75992 6.88185 0.008645 -0.010268 0.036700
13.75353 6.36452 6.84341 -0.000979 0.003675 0.004535
12.38685 8.75657 6.87596 -0.004997 -0.003528 0.040658
2.68527 1.54238 6.87676 -0.006131 0.009817 0.031564
12.37815 3.95027 6.87838 0.011883 0.006723 0.032160
11.00307 1.54976 6.87830 0.003726 -0.003878 0.056294
9.62434 3.94205 6.90435 0.076013 0.015784 -0.196910
9.61877 8.74990 6.87722 0.019912 0.045304 0.030639
8.25090 6.36947 6.86450 0.031528 0.080632 -0.143692
6.85313 8.75741 6.87906 -0.014195 0.025305 0.037966
10.99878 6.34810 6.87988 0.021676 0.016372 0.040274
8.24846 3.70068 9.53556 -0.411670 1.179048 0.761541
8.20266 5.51679 8.95587 0.081016 -0.141841 -0.504885
5.55428 4.75627 9.46945 -0.003443 0.040379 0.098359
4.76058 6.09823 9.42253 -0.142477 -0.264238 0.029933
7.63066 4.77931 9.31660 0.294973 -0.334879 -0.243776
4.71638 5.15369 9.15469 -0.091218 0.285253 0.335558
8.48090 3.42098 10.86652 0.580488 -0.813846 -0.133465
6.38741 4.54228 11.54613 -0.912880 0.002268 0.582570
7.77713 4.71526 11.22239 0.496231 -0.103934 0.215811
-----------------------------------------------------------------------------------
total drift: -0.000178 -0.000162 -0.002573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6890583923 eV
energy without entropy= -453.6877526668 energy(sigma->0) = -453.68862315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.197 7.835
19 0.365 0.273 7.198 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.194 7.836
34 0.367 0.275 7.200 7.842
35 0.366 0.275 7.193 7.835
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.838
41 0.366 0.273 7.199 7.838
42 0.365 0.274 7.198 7.837
43 0.367 0.275 7.200 7.842
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.276 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.368 0.216 7.222 7.807
50 0.375 0.214 7.205 7.795
51 0.362 0.212 7.212 7.787
52 0.375 0.214 7.205 7.794
53 0.367 0.218 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.213 7.804
61 0.377 0.217 7.201 7.794
62 0.383 0.224 7.221 7.827
63 0.375 0.216 7.204 7.795
64 0.376 0.217 7.201 7.795
65 0.879 0.574 0.271 1.724
66 1.139 0.644 0.337 2.120
67 1.164 0.646 0.353 2.163
68 1.165 0.619 0.345 2.130
69 0.153 0.630 0.000 0.782
70 0.148 0.639 0.000 0.786
71 0.153 0.629 0.000 0.781
72 0.154 0.628 0.000 0.782
73 0.522 0.686 0.107 1.315
--------------------------------------------------
tot 29.16 21.32 462.29 512.77
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): 5701.850
User time (sec): 4686.768
System time (sec): 1015.081
Elapsed time (sec): 5712.220
Maximum memory used (kb): 200796.
Average memory used (kb): N/A
Minor page faults: 585550
Major page faults: 5
Voluntary context switches: 3380