iterations/neb0_image03_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 22:15:17
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- 11 2.77 2 2.77 3 2.77 7 2.77 10 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.79 21 2.79
19 2.79
3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 19 2.79 25 2.79
26 2.79
4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.79 32 2.79
26 2.79
5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.79
6 0.911 0.163 0.001- 13 2.77 4 2.77 9 2.77 8 2.77 7 2.77 5 2.77 29 2.79 32 2.79
24 2.79
7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.79 29 2.79
25 2.79
8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.911 0.913 0.001- 12 2.77 4 2.77 13 2.77 10 2.77 6 2.77 11 2.77 30 2.78 32 2.78
28 2.79
10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 28 2.78 17 2.78
20 2.79
11 0.661 0.913 0.001- 13 2.77 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 30 2.79 21 2.79
17 2.79
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 3 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.661 0.163 0.001- 6 2.77 11 2.77 9 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.79
31 2.79
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 13 2.77 12 2.77 25 2.79 31 2.79
27 2.79
15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.79 31 2.79
22 2.79
16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 15 2.77 8 2.77 20 2.79 22 2.79
27 2.79
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 28 2.77 20 2.77 18 2.77 30 2.77 19 2.77
21 2.77 10 2.78 1 2.79 11 2.79
18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.79 1 2.79
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 18 2.77 25 2.77 21 2.77 23 2.77 17 2.77
26 2.77 3 2.79 1 2.79 2 2.79
20 0.995 0.496 0.080- 36 2.76 34 2.76 28 2.77 27 2.77 22 2.77 35 2.77 17 2.77 24 2.77
18 2.77 16 2.79 10 2.79 5 2.79
21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.79 15 2.79 2 2.79
22 0.245 0.247 0.080- 35 2.76 39 2.76 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 21 2.77
23 2.77 16 2.79 15 2.79 8 2.79
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 32 2.77 24 2.77 19 2.77 22 2.77
26 2.77 4 2.79 8 2.79 2 2.79
24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77
32 2.78 5 2.79 8 2.79 6 2.79
25 0.495 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77
18 2.77 14 2.79 3 2.79 7 2.79
26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 28 2.77 25 2.77 43 2.77 19 2.77
23 2.77 12 2.78 3 2.79 4 2.79
27 0.244 0.496 0.080- 34 2.76 43 2.77 20 2.77 28 2.77 22 2.77 33 2.77 26 2.77 31 2.77
25 2.77 12 2.79 16 2.79 14 2.79
28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 34 2.77 32 2.77
30 2.77 12 2.78 10 2.78 9 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77
32 2.77 6 2.79 13 2.79 7 2.79
30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77
31 2.77 9 2.78 11 2.79 13 2.79
31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.79
32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77
24 2.78 9 2.78 4 2.79 6 2.79
33 0.328 0.329 0.158- 35 2.76 22 2.77 31 2.77 34 2.77 43 2.77 27 2.77 37 2.77 42 2.77
39 2.78 49 2.80 50 2.80 51 2.80
34 0.079 0.579 0.158- 27 2.76 20 2.76 35 2.77 33 2.77 47 2.77 43 2.77 28 2.77 40 2.77
36 2.78 55 2.80 53 2.80 51 2.82
35 0.079 0.329 0.158- 22 2.76 33 2.76 34 2.77 24 2.77 20 2.77 36 2.77 39 2.77 46 2.78
44 2.78 51 2.79 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.78
40 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.81 52 2.82
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 40 2.77 36 2.77 39 2.77 45 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 17 2.76 28 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.77
36 2.78 55 2.80 54 2.80 56 2.81
41 0.578 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 36 2.77 43 2.77 38 2.78
45 2.78 62 2.80 64 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 25 2.76 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 27 2.77 25 2.77 47 2.77 34 2.77 33 2.77 41 2.77 26 2.77 45 2.77
42 2.77 53 2.79 62 2.81 49 2.81
44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.77 48 2.77 46 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.80 59 2.81 60 2.81
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 43 2.77 38 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.75 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.80 59 2.80 63 2.81
47 0.078 0.829 0.157- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 40 2.77 45 2.77 46 2.78
48 2.78 53 2.79 63 2.80 54 2.80
48 0.828 0.079 0.157- 30 2.76 32 2.76 29 2.76 44 2.77 42 2.77 37 2.77 46 2.77 40 2.77
47 2.78 59 2.80 54 2.80 52 2.81
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.78 42 2.79 33 2.80 51 2.81 53 2.81
43 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.79 37 2.79
33 2.80
51 0.161 0.411 0.237- 57 2.77 58 2.77 50 2.78 35 2.79 55 2.79 33 2.80 53 2.80 49 2.81
34 2.82
52 0.662 0.161 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 50 2.77 56 2.77 48 2.81 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.79 43 2.79 55 2.80 34 2.80
51 2.80 49 2.81
54 0.911 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 51 2.79 40 2.80 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.236- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 57 2.77 58 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.237- 49 2.75 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.81 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.27 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.564 0.347 0.320- 66 2.16
66 0.441 0.569 0.308- 69 1.09 65 2.16 62 2.27
67 0.254 0.494 0.325- 70 0.99 68 1.50
68 0.118 0.628 0.323- 70 0.97 67 1.50 53 2.64
69 0.427 0.510 0.336- 66 1.09
70 0.156 0.532 0.314- 68 0.97 67 0.99
71 0.620 0.376 0.377-
72 0.296 0.522 0.388-
73 0.457 0.460 0.392-
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)
0.661322890 0.663092870 0.001294410
0.411306010 0.913065130 0.001224780
0.411336580 0.663027070 0.001334690
0.161247300 0.913117880 0.001313350
0.911348600 0.413013360 0.001325340
0.911298970 0.163033840 0.001330910
0.661355000 0.413044390 0.001312740
0.161231280 0.163081060 0.001296230
0.911342410 0.913057530 0.001415600
0.911364560 0.663105680 0.001380780
0.661353670 0.913065440 0.001327160
0.161190890 0.663123020 0.001395270
0.661392790 0.162983070 0.001332520
0.411325840 0.413057490 0.001337990
0.411362210 0.163100710 0.001334300
0.161269730 0.413116610 0.001340860
0.744837140 0.746244800 0.079856410
0.744725190 0.496341840 0.079838270
0.494688190 0.746311760 0.079890540
0.994848010 0.496424680 0.079940820
0.494645490 0.996352160 0.079842900
0.244577390 0.246602280 0.079932460
0.244662000 0.996393650 0.079811930
0.994778300 0.246543440 0.079964410
0.494538930 0.496371310 0.079890800
0.244596200 0.746226730 0.079882070
0.244497730 0.496426190 0.079980330
0.994805270 0.746068660 0.079878920
0.744652870 0.246383840 0.079844640
0.744758150 0.996259090 0.079850800
0.494481660 0.246492320 0.079927460
0.994794510 0.996103350 0.079885050
0.328129370 0.329308070 0.157694760
0.078536630 0.578965120 0.157624890
0.078797550 0.329387770 0.157683710
0.828280810 0.578787060 0.157178260
0.578519780 0.079301610 0.157253980
0.578368220 0.828929870 0.157285890
0.328303960 0.078927370 0.157266220
0.828257800 0.829204320 0.157118660
0.578442680 0.578591520 0.157357480
0.578513910 0.329050860 0.157139100
0.328294080 0.579018260 0.157659110
0.828368370 0.328852220 0.157260910
0.328176160 0.829142800 0.157261950
0.077981580 0.079187350 0.157159940
0.078413510 0.828665630 0.157486050
0.828143370 0.079378650 0.157295830
0.414715930 0.410082260 0.236595570
0.412851060 0.160049360 0.236341020
0.161494930 0.410523630 0.236950910
0.662309640 0.161480170 0.237140730
0.161523900 0.663493530 0.236489770
0.911040600 0.912517410 0.236469010
0.909623530 0.662651550 0.236024840
0.661735300 0.911585500 0.236536610
0.162165990 0.160418860 0.236379000
0.911201480 0.411394920 0.236466340
0.912187520 0.161424470 0.236625470
0.662588330 0.411200240 0.237154960
0.412261780 0.911157750 0.236579750
0.413037760 0.662068500 0.236790820
0.162322700 0.912071750 0.236469790
0.661855900 0.661553470 0.236676580
0.564364630 0.347480790 0.319712130
0.441300540 0.569324920 0.308442380
0.253947890 0.493537510 0.324792240
0.118327700 0.627828260 0.323449800
0.426716240 0.510214680 0.335544450
0.156438910 0.531671370 0.314191840
0.620432600 0.375985240 0.376685930
0.295597900 0.521629010 0.388415950
0.456657930 0.459644540 0.391614040
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)
0.66132289 0.66309287 0.00129441
0.41130601 0.91306513 0.00122478
0.41133658 0.66302707 0.00133469
0.16124730 0.91311788 0.00131335
0.91134860 0.41301336 0.00132534
0.91129897 0.16303384 0.00133091
0.66135500 0.41304439 0.00131274
0.16123128 0.16308106 0.00129623
0.91134241 0.91305753 0.00141560
0.91136456 0.66310568 0.00138078
0.66135367 0.91306544 0.00132716
0.16119089 0.66312302 0.00139527
0.66139279 0.16298307 0.00133252
0.41132584 0.41305749 0.00133799
0.41136221 0.16310071 0.00133430
0.16126973 0.41311661 0.00134086
0.74483714 0.74624480 0.07985641
0.74472519 0.49634184 0.07983827
0.49468819 0.74631176 0.07989054
0.99484801 0.49642468 0.07994082
0.49464549 0.99635216 0.07984290
0.24457739 0.24660228 0.07993246
0.24466200 0.99639365 0.07981193
0.99477830 0.24654344 0.07996441
0.49453893 0.49637131 0.07989080
0.24459620 0.74622673 0.07988207
0.24449773 0.49642619 0.07998033
0.99480527 0.74606866 0.07987892
0.74465287 0.24638384 0.07984464
0.74475815 0.99625909 0.07985080
0.49448166 0.24649232 0.07992746
0.99479451 0.99610335 0.07988505
0.32812937 0.32930807 0.15769476
0.07853663 0.57896512 0.15762489
0.07879755 0.32938777 0.15768371
0.82828081 0.57878706 0.15717826
0.57851978 0.07930161 0.15725398
0.57836822 0.82892987 0.15728589
0.32830396 0.07892737 0.15726622
0.82825780 0.82920432 0.15711866
0.57844268 0.57859152 0.15735748
0.57851391 0.32905086 0.15713910
0.32829408 0.57901826 0.15765911
0.82836837 0.32885222 0.15726091
0.32817616 0.82914280 0.15726195
0.07798158 0.07918735 0.15715994
0.07841351 0.82866563 0.15748605
0.82814337 0.07937865 0.15729583
0.41471593 0.41008226 0.23659557
0.41285106 0.16004936 0.23634102
0.16149493 0.41052363 0.23695091
0.66230964 0.16148017 0.23714073
0.16152390 0.66349353 0.23648977
0.91104060 0.91251741 0.23646901
0.90962353 0.66265155 0.23602484
0.66173530 0.91158550 0.23653661
0.16216599 0.16041886 0.23637900
0.91120148 0.41139492 0.23646634
0.91218752 0.16142447 0.23662547
0.66258833 0.41120024 0.23715496
0.41226178 0.91115775 0.23657975
0.41303776 0.66206850 0.23679082
0.16232270 0.91207175 0.23646979
0.66185590 0.66155347 0.23667658
0.56436463 0.34748079 0.31971213
0.44130054 0.56932492 0.30844238
0.25394789 0.49353751 0.32479224
0.11832770 0.62782826 0.32344980
0.42671624 0.51021468 0.33554445
0.15643891 0.53167137 0.31419184
0.62043260 0.37598524 0.37668593
0.29559790 0.52162901 0.38841595
0.45665793 0.45964454 0.39161404
position of ions in cartesian coordinates (Angst):
11.00784181 6.36671035 0.03760573
9.62163843 8.76682812 0.03558281
8.23590406 6.36607857 0.03877596
6.84955516 8.76733460 0.03815599
12.39354856 3.96556283 0.03850432
11.00724954 1.56537536 0.03866615
9.62206676 3.96586076 0.03813826
2.69158651 1.56582874 0.03765861
15.16544941 8.76675515 0.04112659
13.78009959 6.36683335 0.04011499
12.39389332 8.76683109 0.03855720
5.46309593 6.36699984 0.04053596
8.23628350 1.56488789 0.03871292
6.85009131 3.96598654 0.03887184
5.46487182 1.56601741 0.03876463
4.07807218 3.96655418 0.03895522
12.39470438 7.16509664 2.32002131
11.00813883 4.76564426 2.31949430
9.62169940 7.16573956 2.32101287
13.78168451 4.76643965 2.32247362
11.00731226 9.56651157 2.31962881
4.07863206 2.36776078 2.32223075
8.23600053 9.56690994 2.31872906
12.39570767 2.36719582 2.32315897
8.23451237 4.76592722 2.32102042
6.84848339 7.16492314 2.32076679
5.46263505 4.76645415 2.32362148
15.16509939 7.16340543 2.32067528
9.62170754 2.36566342 2.31967936
13.77977015 9.56561796 2.31985833
6.84868593 2.36670499 2.32208548
16.55103471 9.56412261 2.32085337
5.46343978 3.16186343 4.58141311
4.08019145 5.55895470 4.57938322
2.69956487 3.16262868 4.58109208
12.39154245 5.55724505 4.56640754
6.85359487 0.76141730 4.56860739
11.00744075 7.95900035 4.56953445
4.07740274 0.75782402 4.56896299
13.77946271 7.96163549 4.56467601
9.62052834 5.55536756 4.57161431
8.23800208 3.15939382 4.56526985
6.84952167 5.55946492 4.58037739
11.00701212 3.15748657 4.56880872
8.23476699 7.96104481 4.56883894
1.30354496 0.76032023 4.56587530
5.46302853 7.95646324 4.57534958
9.62157349 0.76215700 4.56982323
6.87118386 3.93741976 6.87367193
5.46446354 1.53671976 6.86627664
4.06619490 3.94165759 6.88399542
8.23811727 1.55045774 6.88951015
5.46884188 6.37055731 6.87059819
15.15910914 8.76156916 6.86999506
13.75827952 6.36247300 6.85709085
12.38992044 8.75262140 6.87195900
2.68719177 1.54026753 6.86738005
12.38294572 3.95002332 6.86991749
11.00817934 1.54992293 6.87454060
9.62551761 3.94815409 6.88992356
9.62166149 8.74851434 6.87321233
8.24945109 6.35687483 6.87934442
6.85567884 8.75729014 6.87001772
11.00521766 6.35192975 6.87602547
8.18329582 3.33634947 9.28840846
8.04867835 5.46639397 8.96099505
5.55139477 4.73871839 9.43599791
4.79222136 6.02811592 9.39699679
7.55930907 4.89884484 9.74837555
4.68171566 5.10486203 9.12803073
8.96292872 3.61003598 10.94363477
6.16888803 5.00843995 11.28442014
7.61093656 4.41329380 11.37733236
--------------------------------------------------------------------------------------------------------
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 4637 (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 : 8984
total energy-change (2. order) : 0.4224881E+04 (-0.2537541E+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 234,
dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem
Tr[quadrupol] -14391.296128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009698 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66199010
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404756.40741717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41988695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00166729
eigenvalues EBANDS = 2488.29329310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.88111518 eV
energy without entropy = 4224.88278247 energy(sigma->0) = 4224.88167094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4322549E+04 (-0.3916514E+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 234,
dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem
Tr[quadrupol] -14391.296128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009698 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66199010
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404756.40741717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41988695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00078941
eigenvalues EBANDS = -1834.25783084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.66755206 eV
energy without entropy = -97.66834147 energy(sigma->0) = -97.66781520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3260208E+03 (-0.3033822E+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 234,
dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem
Tr[quadrupol] -14391.296128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009698 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66199010
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404756.40741717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41988695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02285874
eigenvalues EBANDS = -2160.30070283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.68835471 eV
energy without entropy = -423.71121346 energy(sigma->0) = -423.69597429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8863738E+01 (-0.8752115E+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 234,
dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem
Tr[quadrupol] -14391.296128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009698 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66199010
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404756.40741717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41988695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02436565
eigenvalues EBANDS = -2169.16594811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.55209308 eV
energy without entropy = -432.57645874 energy(sigma->0) = -432.56021497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.3015715E+00 (-0.3008418E+00)
number of electron 674.0000007 magnetization 69.9201122
augmentation part 187.8761498 magnetization 52.9922651
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000353 electrons x Angstroem
Tr[quadrupol] -14391.296128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98201E+01 rms(broyden)= 0.98197E+01
rms(prec ) = 0.99129E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66199010
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404756.40741717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41988695
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02433146
eigenvalues EBANDS = -2169.46748540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.85366456 eV
energy without entropy = -432.87799603 energy(sigma->0) = -432.86177505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9652
total energy-change (2. order) : 0.1537390E+02 (-0.1039299E+02)
number of electron 674.0000008 magnetization 68.3620223
augmentation part 201.2099993 magnetization 53.4075869
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.762825 electrons x Angstroem
Tr[quadrupol] -14373.830800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090913 eV
added-field ion interaction 9.368510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89231E+01 rms(broyden)= 0.89218E+01
rms(prec ) = 0.10393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.92988940
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -403792.98310942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82540061
PAW double counting = 51860.44668261 -50153.16930381
entropy T*S EENTRO = -0.00435910
eigenvalues EBANDS = -3039.58806694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47976087 eV
energy without entropy = -417.47540177 energy(sigma->0) = -417.47830784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.4456967E+03 (-0.4112809E+02)
number of electron 674.0000007 magnetization 67.1637891
augmentation part 182.0084181 magnetization 51.2175120
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -7.366335 electrons x Angstroem
Tr[quadrupol] -14388.575111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.587492 eV
added-field ion interaction -236.954470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16028E+02 rms(broyden)= 0.16027E+02
rms(prec ) = 0.21959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4107
0.7393 0.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1115.11033067
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404595.74527178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.55327134
PAW double counting = 53944.92912407 -52253.01885304
entropy T*S EENTRO = -0.00575795
eigenvalues EBANDS = -2412.06240296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -863.17645386 eV
energy without entropy = -863.17069591 energy(sigma->0) = -863.17453454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10024
total energy-change (2. order) : 0.3840594E+03 (-0.8253868E+01)
number of electron 674.0000007 magnetization 63.4451973
augmentation part 193.4715726 magnetization 51.4370862
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.123286 electrons x Angstroem
Tr[quadrupol] -14397.101932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036914 eV
added-field ion interaction -29.430016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90383E+01 rms(broyden)= 0.90380E+01
rms(prec ) = 0.10245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5183
1.1512 0.2635 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.18536275
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404642.20678138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40500027
PAW double counting = 55406.07345664 -53732.84166268
entropy T*S EENTRO = -0.00084548
eigenvalues EBANDS = -2170.79470394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.11706803 eV
energy without entropy = -479.11622255 energy(sigma->0) = -479.11678620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.5656893E+02 (-0.8062100E+01)
number of electron 674.0000008 magnetization 59.6538216
augmentation part 196.8307340 magnetization 45.8609347
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.464325 electrons x Angstroem
Tr[quadrupol] -14378.532363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.351112 eV
added-field ion interaction -121.773979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10169E+02 rms(broyden)= 0.10169E+02
rms(prec ) = 0.14181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
1.9365 0.5566 0.2666 0.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.52720129
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404040.08831743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88787938
PAW double counting = 59183.89469883 -57549.08674836
entropy T*S EENTRO = 0.00670328
eigenvalues EBANDS = -2706.89052564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -535.68600286 eV
energy without entropy = -535.69270614 energy(sigma->0) = -535.68823728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) : 0.1488140E+03 (-0.4598278E+01)
number of electron 674.0000008 magnetization 58.0672010
augmentation part 198.3901702 magnetization 44.1489307
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -3.887675 electrons x Angstroem
Tr[quadrupol] -14421.092836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.442169 eV
added-field ion interaction -159.853877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47930E+01 rms(broyden)= 0.47929E+01
rms(prec ) = 0.65322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
1.8634 0.5717 0.5717 0.2474 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1193.35624675
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404978.51277787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.53010790
PAW double counting = 62261.44112984 -60641.99743830
entropy T*S EENTRO = -0.02053373
eigenvalues EBANDS = -1573.73185994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.87201957 eV
energy without entropy = -386.85148584 energy(sigma->0) = -386.86517499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) : 0.1684459E+02 (-0.1910656E+01)
number of electron 674.0000008 magnetization 56.9798311
augmentation part 199.5177514 magnetization 39.0805697
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.302440 electrons x Angstroem
Tr[quadrupol] -14422.271146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.319065 eV
added-field ion interaction -145.643422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30813E+01 rms(broyden)= 0.30810E+01
rms(prec ) = 0.35047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
1.8060 0.7327 0.7327 0.1055 0.2381 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1207.68980631
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404954.33917116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.63986148
PAW double counting = 62116.25924051 -60493.15080518
entropy T*S EENTRO = -0.00731197
eigenvalues EBANDS = -1598.18215333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.02742755 eV
energy without entropy = -370.02011558 energy(sigma->0) = -370.02499023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10401
total energy-change (2. order) : 0.6853558E+01 (-0.1041486E+01)
number of electron 674.0000008 magnetization 55.8603903
augmentation part 201.1555115 magnetization 39.8809537
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.424423 electrons x Angstroem
Tr[quadrupol] -14414.147620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059359 eV
added-field ion interaction -58.569586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21733E+01 rms(broyden)= 0.21725E+01
rms(prec ) = 0.24957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
1.9800 0.6668 0.6668 0.1054 0.2579 0.3892 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.02334762
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404684.38742313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.78167570
PAW double counting = 61875.87314206 -60254.47806078
entropy T*S EENTRO = -0.01425718
eigenvalues EBANDS = -1943.03539955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.17386947 eV
energy without entropy = -363.15961229 energy(sigma->0) = -363.16911707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.6396531E+00 (-0.4133935E+00)
number of electron 674.0000008 magnetization 55.0574882
augmentation part 201.0820974 magnetization 38.9097664
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.953271 electrons x Angstroem
Tr[quadrupol] -14409.969372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026585 eV
added-field ion interaction -39.196694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15901E+01 rms(broyden)= 0.15900E+01
rms(prec ) = 0.17078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
1.9900 0.6701 0.6701 0.4666 0.4666 0.1054 0.2465 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.42901306
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404606.30878592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98886779
PAW double counting = 62097.70421788 -60479.26284082
entropy T*S EENTRO = -0.01202684
eigenvalues EBANDS = -2035.41507352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.81352258 eV
energy without entropy = -363.80149574 energy(sigma->0) = -363.80951363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.1876304E+01 (-0.1464010E+00)
number of electron 674.0000008 magnetization 54.2139821
augmentation part 200.9101423 magnetization 38.2198876
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.754671 electrons x Angstroem
Tr[quadrupol] -14407.453664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016662 eV
added-field ion interaction -33.282309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14831E+01 rms(broyden)= 0.14831E+01
rms(prec ) = 0.16174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
1.9618 0.7313 0.7313 0.5608 0.5608 0.1054 0.3179 0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.35332153
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404567.15883179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.39143021
PAW double counting = 61994.08010100 -60374.99225682
entropy T*S EENTRO = -0.01234032
eigenvalues EBANDS = -2081.41435650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.68982689 eV
energy without entropy = -365.67748657 energy(sigma->0) = -365.68571345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.2337120E+01 (-0.8848899E-01)
number of electron 674.0000008 magnetization 50.3081107
augmentation part 200.7844684 magnetization 34.0404348
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.544941 electrons x Angstroem
Tr[quadrupol] -14405.160852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008688 eV
added-field ion interaction -20.781040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13543E+01 rms(broyden)= 0.13543E+01
rms(prec ) = 0.15297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
1.8827 1.0990 1.0990 0.7154 0.7154 0.5085 0.1054 0.3395 0.2506 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.86256522
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404519.89770213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62666519
PAW double counting = 61812.16515655 -60191.94043815
entropy T*S EENTRO = -0.00306169
eigenvalues EBANDS = -2142.90323718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.02694640 eV
energy without entropy = -368.02388471 energy(sigma->0) = -368.02592584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12742
total energy-change (2. order) :-0.1115275E+02 (-0.4445898E+00)
number of electron 674.0000008 magnetization 47.3934376
augmentation part 200.5423847 magnetization 32.0016044
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.482376 electrons x Angstroem
Tr[quadrupol] -14393.380351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006807 eV
added-field ion interaction 32.787530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10957E+01 rms(broyden)= 0.10955E+01
rms(prec ) = 0.11739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.7817 1.1176 1.1176 0.8981 0.7296 0.7296 0.1054 0.3150 0.3150 0.2496
0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.43301488
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404277.97357423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.88029385
PAW double counting = 61482.48971134 -59862.50251155
entropy T*S EENTRO = -0.00364480
eigenvalues EBANDS = -2440.56609620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.17970092 eV
energy without entropy = -379.17605612 energy(sigma->0) = -379.17848599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.4143523E+01 (-0.2134718E+00)
number of electron 674.0000008 magnetization 46.7969685
augmentation part 200.8124189 magnetization 32.6666832
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.020519 electrons x Angstroem
Tr[quadrupol] -14386.881903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030468 eV
added-field ion interaction 75.455231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12742E+01 rms(broyden)= 0.12729E+01
rms(prec ) = 0.13631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
1.6715 1.1554 1.1554 1.0695 0.7245 0.7245 0.1054 0.3156 0.3156 0.2459
0.1999 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.07705526
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404131.76154928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44810060
PAW double counting = 61370.20051691 -59751.08969581
entropy T*S EENTRO = -0.00536953
eigenvalues EBANDS = -2630.25538769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32322374 eV
energy without entropy = -383.31785422 energy(sigma->0) = -383.32143390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.6640518E+00 (-0.2489414E-01)
number of electron 674.0000008 magnetization 45.1195616
augmentation part 200.4826420 magnetization 30.9058780
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.946483 electrons x Angstroem
Tr[quadrupol] -14387.181134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026208 eV
added-field ion interaction 72.805123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91227E+00 rms(broyden)= 0.91150E+00
rms(prec ) = 0.97986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6573
1.4727 1.4727 1.4249 0.7750 0.7750 0.8380 0.1054 0.3349 0.3349 0.3349
0.2474 0.2311 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.43120787
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404140.22277683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.88025493
PAW double counting = 61328.78200552 -59709.20723302
entropy T*S EENTRO = -0.01103223
eigenvalues EBANDS = -2619.37470397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65917193 eV
energy without entropy = -382.64813970 energy(sigma->0) = -382.65549452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.3794321E+01 (-0.6280296E-01)
number of electron 674.0000008 magnetization 43.9634241
augmentation part 200.7650666 magnetization 30.6402812
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.104322 electrons x Angstroem
Tr[quadrupol] -14384.308378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035678 eV
added-field ion interaction 78.356626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12594E+01 rms(broyden)= 0.12582E+01
rms(prec ) = 0.13944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
1.6499 1.6499 1.2147 0.8425 0.8425 0.8639 0.4994 0.4994 0.1054 0.3405
0.2643 0.2466 0.2011 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.97324038
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404091.46838538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.53801546
PAW double counting = 61243.31525211 -59623.33873393
entropy T*S EENTRO = -0.01270665
eigenvalues EBANDS = -2675.52328049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.45349271 eV
energy without entropy = -386.44078606 energy(sigma->0) = -386.44925716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11053
total energy-change (2. order) :-0.4760305E+00 (-0.3709000E-01)
number of electron 674.0000008 magnetization 41.3915027
augmentation part 200.4487266 magnetization 28.4672380
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.035405 electrons x Angstroem
Tr[quadrupol] -14384.269970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031364 eV
added-field ion interaction 70.377377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96450E+00 rms(broyden)= 0.96371E+00
rms(prec ) = 0.10975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
2.0041 2.0041 1.0252 1.0252 0.8994 0.8994 0.6177 0.6177 0.1054 0.3202
0.3202 0.2498 0.2498 0.2019 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.99830596
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404106.18943392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.34734590
PAW double counting = 61180.65672561 -59559.70727603
entropy T*S EENTRO = -0.00775244
eigenvalues EBANDS = -2654.09054405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.92952317 eV
energy without entropy = -386.92177073 energy(sigma->0) = -386.92693902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12271
total energy-change (2. order) :-0.3934128E+01 (-0.9127336E-01)
number of electron 674.0000008 magnetization 40.5194712
augmentation part 200.5517579 magnetization 29.2305284
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.036560 electrons x Angstroem
Tr[quadrupol] -14384.224824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031434 eV
added-field ion interaction 70.455869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10663E+01 rms(broyden)= 0.10652E+01
rms(prec ) = 0.11802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.9159 1.9159 1.0663 1.0663 0.9628 0.9628 0.6440 0.6440 0.3260 0.3260
0.1054 0.2523 0.2523 0.2020 0.1701 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.07672787
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404112.56674203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.60690365
PAW double counting = 61053.96372985 -59431.42906447
entropy T*S EENTRO = -0.01381425
eigenvalues EBANDS = -2650.56449717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.86365076 eV
energy without entropy = -390.84983651 energy(sigma->0) = -390.85904601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.1049397E+00 (-0.1233842E-01)
number of electron 674.0000008 magnetization 37.6639810
augmentation part 200.3787127 magnetization 26.0189055
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.986515 electrons x Angstroem
Tr[quadrupol] -14385.161206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028472 eV
added-field ion interaction 67.054276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74168E+00 rms(broyden)= 0.74121E+00
rms(prec ) = 0.80784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
2.2078 2.2078 1.2256 1.2256 0.7733 0.7733 0.7232 0.7232 0.3698 0.3698
0.1054 0.3239 0.2685 0.2470 0.2016 0.1921 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.67809620
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404134.52144889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.35637587
PAW double counting = 61041.14255905 -59418.18690254
entropy T*S EENTRO = -0.01725533
eigenvalues EBANDS = -2625.48312065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.96859049 eV
energy without entropy = -390.95133516 energy(sigma->0) = -390.96283872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12771
total energy-change (2. order) :-0.3704730E+01 (-0.8241035E-01)
number of electron 674.0000008 magnetization 36.1582779
augmentation part 200.5124763 magnetization 26.0604731
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.065755 electrons x Angstroem
Tr[quadrupol] -14384.550362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033229 eV
added-field ion interaction 62.900784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89752E+00 rms(broyden)= 0.89694E+00
rms(prec ) = 0.96963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
2.5335 2.0075 1.4452 1.4452 0.8345 0.8345 0.7284 0.7284 0.6185 0.4295
0.1054 0.3405 0.2863 0.2467 0.2302 0.2024 0.1871 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.51984724
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404131.39351531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.69182641
PAW double counting = 60985.06119854 -59361.68024499
entropy T*S EENTRO = -0.01293573
eigenvalues EBANDS = -2625.92260226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.67332032 eV
energy without entropy = -394.66038459 energy(sigma->0) = -394.66900841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.9405949E+00 (-0.2055373E-01)
number of electron 674.0000008 magnetization 32.8607888
augmentation part 200.3801377 magnetization 22.5643177
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.074242 electrons x Angstroem
Tr[quadrupol] -14384.890770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033761 eV
added-field ion interaction 60.196576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66839E+00 rms(broyden)= 0.66765E+00
rms(prec ) = 0.71933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
3.6884 1.9674 1.6105 1.6105 0.9394 0.9394 0.7468 0.7468 0.5851 0.5851
0.3380 0.3380 0.1054 0.2705 0.2488 0.2058 0.1966 0.1966 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.81510814
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404136.94363551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.79528687
PAW double counting = 61050.31931506 -59427.80033224
entropy T*S EENTRO = -0.01186813
eigenvalues EBANDS = -2616.85089517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.61391520 eV
energy without entropy = -395.60204707 energy(sigma->0) = -395.60995916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12977
total energy-change (2. order) :-0.3543925E+01 (-0.8516157E-01)
number of electron 674.0000008 magnetization 29.3600292
augmentation part 200.2494760 magnetization 19.6829675
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.997649 electrons x Angstroem
Tr[quadrupol] -14384.863567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029118 eV
added-field ion interaction 55.904550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60573E+00 rms(broyden)= 0.60531E+00
rms(prec ) = 0.65005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
4.6107 2.0079 1.5476 1.5476 1.0241 1.0241 0.7491 0.7491 0.5885 0.5885
0.3899 0.3899 0.1054 0.3309 0.2706 0.2491 0.2037 0.1983 0.1983 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.52772445
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404133.98402531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.97617025
PAW double counting = 61056.27269723 -59434.08054261
entropy T*S EENTRO = -0.01472209
eigenvalues EBANDS = -2615.91824814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.15784043 eV
energy without entropy = -399.14311834 energy(sigma->0) = -399.15293307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13138
total energy-change (2. order) :-0.3292281E+01 (-0.8482545E-01)
number of electron 674.0000008 magnetization 28.1550781
augmentation part 200.0882032 magnetization 19.5670381
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.821032 electrons x Angstroem
Tr[quadrupol] -14385.830180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019721 eV
added-field ion interaction 41.108282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52196E+00 rms(broyden)= 0.52166E+00
rms(prec ) = 0.54147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
4.6755 1.9939 1.5769 1.5769 1.0103 1.0103 0.7264 0.7264 0.5512 0.5512
0.5455 0.3898 0.1054 0.3353 0.2809 0.2535 0.2453 0.2088 0.1967 0.1967
0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.74085338
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404157.21107538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22544166
PAW double counting = 61009.87906989 -59387.09053429
entropy T*S EENTRO = -0.02119763
eigenvalues EBANDS = -2579.03578443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.45012100 eV
energy without entropy = -402.42892337 energy(sigma->0) = -402.44305512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.1398878E+01 (-0.1420554E-01)
number of electron 674.0000008 magnetization 27.2115508
augmentation part 200.0628000 magnetization 19.0941163
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.809584 electrons x Angstroem
Tr[quadrupol] -14385.415419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019175 eV
added-field ion interaction 30.873085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51175E+00 rms(broyden)= 0.51167E+00
rms(prec ) = 0.52929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
4.7210 1.9960 1.6202 1.6202 0.9961 0.9961 0.6792 0.6792 0.6043 0.6043
0.5635 0.4402 0.1054 0.3177 0.3063 0.3063 0.2726 0.2497 0.2031 0.1979
0.1979 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.50620281
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404154.36162657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03988046
PAW double counting = 61001.91630607 -59379.20670887
entropy T*S EENTRO = -0.02569787
eigenvalues EBANDS = -2571.78046048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.84899866 eV
energy without entropy = -403.82330079 energy(sigma->0) = -403.84043270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.8010438E+00 (-0.9470156E-02)
number of electron 674.0000008 magnetization 23.9305456
augmentation part 200.0615827 magnetization 16.2351561
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.800102 electrons x Angstroem
Tr[quadrupol] -14385.446980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018728 eV
added-field ion interaction 28.124262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52260E+00 rms(broyden)= 0.52257E+00
rms(prec ) = 0.54349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
5.1668 2.0117 1.7209 1.7209 1.0223 1.0223 0.8524 0.8524 0.7104 0.7104
0.5425 0.5425 0.3688 0.3688 0.1054 0.3229 0.2706 0.2492 0.1557 0.2015
0.2015 0.1998 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.75782609
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404150.18659041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38524907
PAW double counting = 61000.97158668 -59378.40102199
entropy T*S EENTRO = -0.03046270
eigenvalues EBANDS = -2573.20973496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.65004243 eV
energy without entropy = -404.61957973 energy(sigma->0) = -404.63988820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13502
total energy-change (2. order) :-0.2132216E+01 (-0.5138438E-01)
number of electron 674.0000008 magnetization 20.5699080
augmentation part 200.0490918 magnetization 14.4202552
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.710619 electrons x Angstroem
Tr[quadrupol] -14387.975652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014773 eV
added-field ion interaction 52.541845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55228E+00 rms(broyden)= 0.55223E+00
rms(prec ) = 0.57164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
5.5259 2.0046 1.7599 1.7599 1.0851 1.0851 0.9106 0.9106 0.7219 0.7219
0.5342 0.5342 0.3987 0.3987 0.3290 0.1054 0.2734 0.2493 0.2313 0.2080
0.1971 0.1971 0.1557 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.17936381
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404155.18270589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53078576
PAW double counting = 60986.65886724 -59364.10853820
entropy T*S EENTRO = -0.03522177
eigenvalues EBANDS = -2592.88791522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.78225849 eV
energy without entropy = -406.74703672 energy(sigma->0) = -406.77051790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12859
total energy-change (2. order) :-0.1141209E+01 (-0.3295844E-01)
number of electron 674.0000008 magnetization 21.5576617
augmentation part 200.0219790 magnetization 17.0349216
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.624656 electrons x Angstroem
Tr[quadrupol] -14389.404219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011415 eV
added-field ion interaction 55.504610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55515E+00 rms(broyden)= 0.55513E+00
rms(prec ) = 0.56672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
5.5501 2.0583 1.7283 1.7283 1.1519 1.1519 0.7979 0.8715 0.8715 0.7351
0.7351 0.5749 0.5749 0.3817 0.3817 0.1054 0.3312 0.2750 0.2491 0.2581
0.2047 0.1978 0.1978 0.1557 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.14548751
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404166.04367675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53446676
PAW double counting = 60964.89644968 -59342.19077477
entropy T*S EENTRO = -0.02750606
eigenvalues EBANDS = -2585.30102007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.92346792 eV
energy without entropy = -407.89596186 energy(sigma->0) = -407.91429923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) : 0.1602228E+00 (-0.2248437E-02)
number of electron 674.0000008 magnetization 23.6651916
augmentation part 200.0394830 magnetization 18.5006085
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.648040 electrons x Angstroem
Tr[quadrupol] -14389.612752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012286 eV
added-field ion interaction 63.382964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53370E+00 rms(broyden)= 0.53370E+00
rms(prec ) = 0.54679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
5.9574 2.1470 2.0661 1.7416 1.7416 1.2501 1.2501 0.9225 0.9225 0.7583
0.7583 0.5966 0.5966 0.4995 0.3531 0.3531 0.1054 0.3091 0.2690 0.2483
0.2538 0.2044 0.1979 0.1979 0.1557 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.02297073
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404165.21033700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68077666
PAW double counting = 60968.54085509 -59345.83614539
entropy T*S EENTRO = -0.03266064
eigenvalues EBANDS = -2593.99181032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.76324507 eV
energy without entropy = -407.73058443 energy(sigma->0) = -407.75235819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12170
total energy-change (2. order) : 0.8880362E-01 (-0.9337762E-02)
number of electron 674.0000008 magnetization 26.4796864
augmentation part 200.0701585 magnetization 19.8019154
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.623410 electrons x Angstroem
Tr[quadrupol] -14389.745583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011370 eV
added-field ion interaction 64.694067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52554E+00 rms(broyden)= 0.52549E+00
rms(prec ) = 0.54431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
6.0822 3.3971 2.0438 1.7649 1.7649 1.3034 1.3034 0.9626 0.9626 0.7624
0.7624 0.6103 0.6103 0.5522 0.1054 0.3562 0.3562 0.3178 0.2698 0.2659
0.2491 0.1557 0.1979 0.1979 0.2046 0.2131 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.33498988
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404169.73966826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.87647982
PAW double counting = 60998.71123629 -59376.09533438
entropy T*S EENTRO = -0.03078311
eigenvalues EBANDS = -2590.79446747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.67444145 eV
energy without entropy = -407.64365833 energy(sigma->0) = -407.66418041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12386
total energy-change (2. order) : 0.1000331E+00 (-0.1029331E-01)
number of electron 674.0000008 magnetization 30.0259950
augmentation part 200.0925755 magnetization 21.6822565
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.598195 electrons x Angstroem
Tr[quadrupol] -14389.773388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010469 eV
added-field ion interaction 63.862173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45520E+00 rms(broyden)= 0.45517E+00
rms(prec ) = 0.46329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
5.8969 5.3613 2.0344 1.7649 1.7649 1.3725 1.3725 0.9961 0.9961 0.7617
0.7617 0.6240 0.6240 0.5730 0.3629 0.3629 0.3558 0.1054 0.3208 0.2712
0.2484 0.2515 0.2046 0.1979 0.1979 0.1557 0.1824 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.50399671
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404176.23974324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15208071
PAW double counting = 61048.09423358 -59425.64397451
entropy T*S EENTRO = -0.01747895
eigenvalues EBANDS = -2583.48662848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.57440839 eV
energy without entropy = -407.55692945 energy(sigma->0) = -407.56858208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11856
total energy-change (2. order) : 0.3128268E+00 (-0.8780708E-02)
number of electron 674.0000008 magnetization 28.0895200
augmentation part 200.0754045 magnetization 18.5236185
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.581019 electrons x Angstroem
Tr[quadrupol] -14389.924028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009876 eV
added-field ion interaction 63.761992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52538E+00 rms(broyden)= 0.52537E+00
rms(prec ) = 0.53167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
6.3544 4.2352 2.0153 1.8118 1.8118 1.3386 1.3386 0.9913 0.9913 0.7634
0.7634 0.6269 0.6269 0.5930 0.2595 0.3898 0.3589 0.3589 0.1054 0.3168
0.2702 0.2528 0.2482 0.2045 0.1979 0.1979 0.1557 0.1812 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.40440801
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404187.43518672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75992672
PAW double counting = 61101.01128903 -59478.63947703
entropy T*S EENTRO = -0.01027531
eigenvalues EBANDS = -2572.41537209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26158158 eV
energy without entropy = -407.25130628 energy(sigma->0) = -407.25815648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) :-0.5302676E+00 (-0.2393572E-02)
number of electron 674.0000008 magnetization 22.3631591
augmentation part 200.0792538 magnetization 13.3522308
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.577484 electrons x Angstroem
Tr[quadrupol] -14389.948098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009756 eV
added-field ion interaction 63.374084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47922E+00 rms(broyden)= 0.47922E+00
rms(prec ) = 0.48465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
8.7795 1.8417 1.8417 2.0224 1.9256 1.9256 1.3077 1.3077 0.9846 0.9846
0.7623 0.7623 0.6445 0.6445 0.5951 0.4560 0.1054 0.3759 0.3490 0.3490
0.3004 0.2690 0.2487 0.2522 0.2044 0.1979 0.1979 0.1557 0.1797 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.01662043
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404182.75265326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10427937
PAW double counting = 61082.74719125 -59460.38435682
entropy T*S EENTRO = -0.01185264
eigenvalues EBANDS = -2576.57418327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.79184915 eV
energy without entropy = -407.77999650 energy(sigma->0) = -407.78789827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13584
total energy-change (2. order) :-0.7454563E+00 (-0.2394922E-01)
number of electron 674.0000008 magnetization 17.5427061
augmentation part 200.0567611 magnetization 10.8769803
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.398744 electrons x Angstroem
Tr[quadrupol] -14389.356447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004652 eV
added-field ion interaction 21.154419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50083E+00 rms(broyden)= 0.50081E+00
rms(prec ) = 0.52123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
11.2143 2.1291 2.1291 2.0533 1.9470 1.9470 1.3279 1.3279 0.9892 0.9892
0.7648 0.7648 0.6704 0.6704 0.5388 0.5388 0.4507 0.3557 0.3557 0.1054
0.3150 0.2837 0.2682 0.2524 0.2472 0.2044 0.1979 0.1979 0.1557 0.1797
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.80205964
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404184.47943073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16569678
PAW double counting = 61045.02126600 -59422.61955592
entropy T*S EENTRO = -0.02947013
eigenvalues EBANDS = -2532.46097692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.53730549 eV
energy without entropy = -408.50783536 energy(sigma->0) = -408.52748211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13147
total energy-change (2. order) :-0.3979433E+00 (-0.1395618E-01)
number of electron 674.0000008 magnetization 12.5119962
augmentation part 199.9968947 magnetization 8.2457535
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.346483 electrons x Angstroem
Tr[quadrupol] -14391.279859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003512 eV
added-field ion interaction 26.652108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56293E+00 rms(broyden)= 0.56291E+00
rms(prec ) = 0.57105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
13.3561 2.2301 2.2301 2.0707 1.9655 1.9655 1.3427 1.3427 0.9980 0.9980
0.7707 0.7707 0.6757 0.6757 0.5560 0.5560 0.5046 0.3573 0.3573 0.1054
0.3174 0.3046 0.2687 0.2526 0.2477 0.1557 0.2045 0.1979 0.1979 0.1914
0.1795 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.30088840
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404200.13601526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68280549
PAW double counting = 61010.23294165 -59387.56965109
entropy T*S EENTRO = -0.02497687
eigenvalues EBANDS = -2522.48434693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93524881 eV
energy without entropy = -408.91027195 energy(sigma->0) = -408.92692319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12543
total energy-change (2. order) :-0.6824913E+00 (-0.1111526E-01)
number of electron 674.0000008 magnetization 8.6435650
augmentation part 199.9598998 magnetization 6.3703063
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.272375 electrons x Angstroem
Tr[quadrupol] -14392.670809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002170 eV
added-field ion interaction 22.576860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53719E+00 rms(broyden)= 0.53717E+00
rms(prec ) = 0.55060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
14.3520 2.2527 2.2527 2.0770 1.9642 1.9642 1.3466 1.3466 1.0040 1.0040
0.7713 0.7713 0.6515 0.6515 0.5762 0.5762 0.5204 0.3570 0.3570 0.1054
0.3119 0.3119 0.2682 0.2531 0.2471 0.1979 0.1979 0.2062 0.2033 0.1557
0.1794 0.1765 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.22698214
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404212.72738554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94498614
PAW double counting = 60976.95309729 -59354.10791368
entropy T*S EENTRO = 0.00414753
eigenvalues EBANDS = -2505.97475981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61774014 eV
energy without entropy = -409.62188767 energy(sigma->0) = -409.61912265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11099
total energy-change (2. order) :-0.2817331E+00 (-0.4745710E-02)
number of electron 674.0000008 magnetization 8.4577700
augmentation part 199.9700823 magnetization 6.9588040
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.209626 electrons x Angstroem
Tr[quadrupol] -14393.399288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction 17.375658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40083E+00 rms(broyden)= 0.40083E+00
rms(prec ) = 0.41564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
14.3381 2.2591 2.2591 2.0737 1.9595 1.9595 1.3480 1.3480 1.0047 1.0047
0.7712 0.7712 0.6506 0.6506 0.5715 0.5715 0.5168 0.3566 0.3566 0.3109
0.3109 0.1054 0.2683 0.2529 0.2474 0.2045 0.1979 0.1979 0.1557 0.1847
0.1788 0.1766 0.1312 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.02666543
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404216.14322837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60676436
PAW double counting = 60952.94245517 -59330.05537132
entropy T*S EENTRO = 0.01888526
eigenvalues EBANDS = -2497.35874960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89947328 eV
energy without entropy = -409.91835855 energy(sigma->0) = -409.90576837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.9989749E-01 (-0.4623199E-03)
number of electron 674.0000008 magnetization 8.1861503
augmentation part 199.9763297 magnetization 6.7187300
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.202296 electrons x Angstroem
Tr[quadrupol] -14393.444633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001197 eV
added-field ion interaction 16.768153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38739E+00 rms(broyden)= 0.38738E+00
rms(prec ) = 0.40391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
14.9021 2.5332 2.5332 1.9920 1.9920 1.9231 1.3701 1.3701 1.0075 1.0075
0.7929 0.7929 0.7720 0.7720 0.7012 0.7012 0.5882 0.5882 0.4909 0.1054
0.3607 0.3607 0.3201 0.3201 0.2741 0.2674 0.2525 0.2477 0.2044 0.1979
0.1979 0.1557 0.1798 0.1766 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.41924872
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404216.04029278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70286445
PAW double counting = 60955.07132178 -59332.21868850
entropy T*S EENTRO = 0.01873118
eigenvalues EBANDS = -2496.81586643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79957579 eV
energy without entropy = -409.81830696 energy(sigma->0) = -409.80581951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.1195355E+00 (-0.2170937E-02)
number of electron 674.0000008 magnetization 4.2316055
augmentation part 200.0075094 magnetization 2.9019785
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.179942 electrons x Angstroem
Tr[quadrupol] -14393.554035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction 14.915183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36061E+00 rms(broyden)= 0.36061E+00
rms(prec ) = 0.38021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
18.8674 2.3346 2.3346 2.2501 2.2501 1.6501 1.4564 1.4564 1.0808 1.0808
0.9008 0.9008 0.7782 0.7782 0.7376 0.7376 0.6007 0.6007 0.5225 0.1054
0.3743 0.3743 0.3375 0.3375 0.3009 0.2699 0.2631 0.2531 0.2475 0.2044
0.1979 0.1979 0.1557 0.1798 0.1766 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.56652794
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404211.76234370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49100646
PAW double counting = 60987.25156352 -59364.85153605
entropy T*S EENTRO = 0.01790425
eigenvalues EBANDS = -2498.69533953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91911132 eV
energy without entropy = -409.93701557 energy(sigma->0) = -409.92507940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13632
total energy-change (2. order) :-0.2809571E+00 (-0.5204469E-02)
number of electron 674.0000008 magnetization 2.5649571
augmentation part 200.0690246 magnetization 1.7750782
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.109540 electrons x Angstroem
Tr[quadrupol] -14394.077782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 8.752841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17821E+00 rms(broyden)= 0.17820E+00
rms(prec ) = 0.19241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
20.7704 2.2344 2.2344 2.3556 2.3556 1.5780 1.5780 1.5803 1.1573 1.1573
0.8583 0.8583 0.8243 0.8243 0.7529 0.7529 0.5950 0.5950 0.5497 0.5022
0.3701 0.3701 0.1054 0.3261 0.3261 0.2937 0.2691 0.2508 0.2508 0.2470
0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40478273
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404202.88234696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98278578
PAW double counting = 60996.21280235 -59374.33937536
entropy T*S EENTRO = 0.00497708
eigenvalues EBANDS = -2500.64679983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20006841 eV
energy without entropy = -410.20504549 energy(sigma->0) = -410.20172744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) :-0.1106288E+00 (-0.1541341E-02)
number of electron 674.0000008 magnetization 2.4394216
augmentation part 200.0885722 magnetization 2.0093070
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.078814 electrons x Angstroem
Tr[quadrupol] -14394.093591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 6.062528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14282E+00 rms(broyden)= 0.14281E+00
rms(prec ) = 0.15974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
21.1933 2.4308 2.4308 2.2227 2.2227 1.6282 1.6282 1.5680 1.1756 1.1756
0.8641 0.8641 0.8614 0.8614 0.7490 0.7490 0.5803 0.5803 0.5598 0.5598
0.4616 0.1054 0.3572 0.3572 0.3248 0.3248 0.2859 0.2692 0.2519 0.2519
0.2474 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.71463914
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404193.89383784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75566608
PAW double counting = 60990.95867426 -59369.21636732
entropy T*S EENTRO = 0.00068460
eigenvalues EBANDS = -2506.69326191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31069720 eV
energy without entropy = -410.31138179 energy(sigma->0) = -410.31092540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.6622963E-01 (-0.5396520E-03)
number of electron 674.0000008 magnetization 2.4823470
augmentation part 200.0899975 magnetization 2.0867029
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.081716 electrons x Angstroem
Tr[quadrupol] -14393.872483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 6.041928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13313E+00 rms(broyden)= 0.13313E+00
rms(prec ) = 0.15214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
21.6785 2.5701 2.5701 2.1873 2.1873 1.6654 1.6654 1.5159 1.2098 1.2098
0.9512 0.9512 0.8345 0.8345 0.7590 0.7590 0.6350 0.6350 0.6145 0.6145
0.4966 0.1054 0.3635 0.3635 0.3271 0.3271 0.2932 0.2690 0.2553 0.2531
0.2476 0.1557 0.1979 0.1979 0.2044 0.2038 0.1798 0.1767 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69402513
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404186.75541095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63413316
PAW double counting = 60994.11675965 -59372.45199116
entropy T*S EENTRO = 0.00086051
eigenvalues EBANDS = -2513.67840896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37692682 eV
energy without entropy = -410.37778734 energy(sigma->0) = -410.37721366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.8138495E-01 (-0.4990744E-03)
number of electron 674.0000008 magnetization 2.4609644
augmentation part 200.0917082 magnetization 2.0501111
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.092835 electrons x Angstroem
Tr[quadrupol] -14393.561205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 6.587042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11977E+00 rms(broyden)= 0.11977E+00
rms(prec ) = 0.13795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
22.0891 2.6837 2.6837 2.1578 2.1578 1.6544 1.6544 1.3611 1.2397 1.2397
1.0516 1.0516 0.8237 0.8237 0.7763 0.7763 0.6877 0.6877 0.6219 0.6219
0.5097 0.3734 0.3734 0.1054 0.3474 0.3376 0.3147 0.2847 0.2694 0.2507
0.2507 0.2465 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1674 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23908195
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404178.03401213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48066439
PAW double counting = 60999.56687149 -59377.99684263
entropy T*S EENTRO = 0.00042012
eigenvalues EBANDS = -2522.77760075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45831178 eV
energy without entropy = -410.45873189 energy(sigma->0) = -410.45845182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.6990701E-01 (-0.5497728E-03)
number of electron 674.0000008 magnetization 2.2119176
augmentation part 200.0964758 magnetization 1.8033065
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.109099 electrons x Angstroem
Tr[quadrupol] -14393.126718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 7.415528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96523E-01 rms(broyden)= 0.96519E-01
rms(prec ) = 0.10902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
22.4636 2.6262 2.6262 2.1262 2.1262 1.5376 1.5376 1.5311 1.5311 1.1506
1.1506 1.1991 0.8375 0.8375 0.7929 0.7929 0.7517 0.7517 0.5883 0.5883
0.5782 0.5195 0.3704 0.3704 0.1054 0.3304 0.3304 0.3075 0.2778 0.2693
0.2523 0.2489 0.2459 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767 0.1675
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06747260
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404165.80116800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30793899
PAW double counting = 61004.49556042 -59383.04107819
entropy T*S EENTRO = 0.00031482
eigenvalues EBANDS = -2535.62036521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52821879 eV
energy without entropy = -410.52853361 energy(sigma->0) = -410.52832373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.8323695E-01 (-0.5152656E-03)
number of electron 674.0000008 magnetization 1.7817774
augmentation part 200.1039006 magnetization 1.4198228
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.127938 electrons x Angstroem
Tr[quadrupol] -14392.544519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 8.314346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79889E-01 rms(broyden)= 0.79883E-01
rms(prec ) = 0.87114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
22.9406 2.5228 2.5228 2.4652 2.1187 2.1187 1.5807 1.5807 1.3086 1.3086
1.1367 1.1367 0.8598 0.8598 0.7959 0.7959 0.7584 0.7584 0.6137 0.6137
0.6123 0.5307 0.4262 0.3645 0.3645 0.1054 0.3286 0.3286 0.2988 0.2739
0.2690 0.2523 0.2483 0.2449 0.2044 0.1979 0.1979 0.1557 0.1798 0.1767
0.1675 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.96615952
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404151.09523581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12277273
PAW double counting = 60999.18077577 -59377.76473171
entropy T*S EENTRO = -0.00013402
eigenvalues EBANDS = -2551.08416801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61145574 eV
energy without entropy = -410.61132172 energy(sigma->0) = -410.61141107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.1013755E+00 (-0.6214270E-03)
number of electron 674.0000008 magnetization 0.9944370
augmentation part 200.1130701 magnetization 0.7189705
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.167660 electrons x Angstroem
Tr[quadrupol] -14391.675033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000822 eV
added-field ion interaction 10.395511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62269E-01 rms(broyden)= 0.62264E-01
rms(prec ) = 0.67155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
23.4978 3.2747 2.5845 2.5845 2.1402 2.1402 1.5963 1.5963 1.2680 1.2680
1.1613 1.1613 0.8520 0.8520 0.7953 0.7953 0.7696 0.7696 0.6244 0.6244
0.5783 0.5754 0.5754 0.1054 0.3718 0.3718 0.3468 0.3313 0.3241 0.2943
0.2724 0.2685 0.2522 0.2484 0.2451 0.2044 0.1979 0.1979 0.1557 0.1798
0.1767 0.1675 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04698119
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404130.88323570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90895212
PAW double counting = 60990.96884070 -59369.60549733
entropy T*S EENTRO = -0.00085924
eigenvalues EBANDS = -2573.21111877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71283126 eV
energy without entropy = -410.71197201 energy(sigma->0) = -410.71254484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.8113077E-01 (-0.7048975E-03)
number of electron 674.0000008 magnetization 0.2881860
augmentation part 200.1199013 magnetization 0.1767916
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.217133 electrons x Angstroem
Tr[quadrupol] -14390.671986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001379 eV
added-field ion interaction 12.815162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46771E-01 rms(broyden)= 0.46766E-01
rms(prec ) = 0.52248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
23.8183 4.0480 2.5089 2.5089 2.1544 2.1544 1.5738 1.5738 1.3137 1.3137
1.1775 1.1775 0.8470 0.8470 0.7966 0.7966 0.7749 0.7749 0.6707 0.6707
0.6334 0.6334 0.6035 0.4701 0.3700 0.3700 0.1054 0.3312 0.3312 0.3076
0.2822 0.2684 0.2684 0.2520 0.2483 0.2452 0.2044 0.1979 0.1979 0.1557
0.1798 0.1767 0.1675 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46607520
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404108.62990555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.72347129
PAW double counting = 60984.86772013 -59363.56206250
entropy T*S EENTRO = -0.00177582
eigenvalues EBANDS = -2597.72059058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79396203 eV
energy without entropy = -410.79218621 energy(sigma->0) = -410.79337009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11591
total energy-change (2. order) :-0.5836387E-01 (-0.5196441E-03)
number of electron 674.0000008 magnetization 0.2814931
augmentation part 200.1238262 magnetization 0.3163873
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.258860 electrons x Angstroem
Tr[quadrupol] -14389.738577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001960 eV
added-field ion interaction 13.733227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46778E-01 rms(broyden)= 0.46774E-01
rms(prec ) = 0.54709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
23.5599 3.2994 1.9177 1.9177 2.1036 2.1036 1.5053 1.5053 1.0552 1.0552
0.9710 0.9710 0.7947 0.7947 0.7177 0.7177 0.6604 0.6604 0.6059 0.5342
0.4529 0.4134 0.3490 0.3376 0.3066 0.3066 0.1454 0.1649 0.1687 0.1687
0.1788 0.1788 0.1943 0.1943 0.2021 0.2825 0.2695 0.2459 0.2509 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.38355874
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404090.75995406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59531400
PAW double counting = 60985.20261953 -59363.92657851
entropy T*S EENTRO = -0.00177323
eigenvalues EBANDS = -2616.40861815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85232589 eV
energy without entropy = -410.85055266 energy(sigma->0) = -410.85173482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11833
total energy-change (2. order) :-0.6286604E-01 (-0.5829866E-03)
number of electron 674.0000008 magnetization 0.3664207
augmentation part 200.1169204 magnetization 0.4006224
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.231236 electrons x Angstroem
Tr[quadrupol] -14389.774686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001564 eV
added-field ion interaction 11.577750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44891E-01 rms(broyden)= 0.44887E-01
rms(prec ) = 0.51233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
23.3672 4.2318 1.9142 1.9142 2.1930 2.1930 1.5134 1.5134 1.0512 1.0512
1.0598 1.0598 0.7927 0.7927 0.7296 0.7296 0.6773 0.6584 0.6584 0.5631
0.4772 0.4593 0.4040 0.3494 0.3151 0.3151 0.3034 0.1508 0.1667 0.1667
0.1652 0.1786 0.1786 0.1928 0.1928 0.2020 0.2698 0.2768 0.2449 0.2514
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.22847785
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404095.55354289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.58042124
PAW double counting = 60999.30124421 -59377.97205883
entropy T*S EENTRO = -0.00111680
eigenvalues EBANDS = -2609.56172251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91519193 eV
energy without entropy = -410.91407513 energy(sigma->0) = -410.91481967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12132
total energy-change (2. order) :-0.6779820E-01 (-0.7164417E-03)
number of electron 674.0000008 magnetization 0.1298875
augmentation part 200.1044898 magnetization 0.1269773
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.247081 electrons x Angstroem
Tr[quadrupol] -14389.480424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001786 eV
added-field ion interaction 21.217499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36140E-01 rms(broyden)= 0.36134E-01
rms(prec ) = 0.37965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
23.4317 6.1046 2.5235 1.9253 1.9253 1.4780 1.4780 1.5604 1.5604 1.0607
1.0607 0.9495 0.9495 0.7991 0.7991 0.7246 0.7246 0.6409 0.6409 0.5950
0.5328 0.4479 0.4479 0.3661 0.3285 0.3285 0.3058 0.3058 0.1506 0.1664
0.1664 0.1650 0.1787 0.1787 0.1921 0.1921 0.2020 0.2697 0.2750 0.2443
0.2511 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.86800553
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404084.41305318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49546577
PAW double counting = 61009.11584835 -59387.77392532
entropy T*S EENTRO = -0.00122775
eigenvalues EBANDS = -2630.33720932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98299013 eV
energy without entropy = -410.98176238 energy(sigma->0) = -410.98258088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.5043207E-01 (-0.4052739E-03)
number of electron 674.0000008 magnetization -0.0950542
augmentation part 200.0960315 magnetization -0.0615674
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.256364 electrons x Angstroem
Tr[quadrupol] -14389.169857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001923 eV
added-field ion interaction 25.074269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31262E-01 rms(broyden)= 0.31260E-01
rms(prec ) = 0.32807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
23.7307 7.4955 2.5946 1.9299 1.9299 1.4332 1.4332 1.5651 1.3240 1.3240
1.3406 0.9646 0.9646 0.8014 0.8014 0.7456 0.7456 0.6523 0.6523 0.5998
0.5520 0.5520 0.4508 0.4075 0.3480 0.3480 0.3090 0.3090 0.3024 0.1468
0.1887 0.1887 0.1649 0.1681 0.1764 0.1803 0.1949 0.2017 0.2696 0.2741
0.2446 0.2511 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.72463892
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404077.15762362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43728974
PAW double counting = 61010.60615186 -59389.23374952
entropy T*S EENTRO = -0.00126859
eigenvalues EBANDS = -2641.47196680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03342221 eV
energy without entropy = -411.03215362 energy(sigma->0) = -411.03299934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.4089363E-01 (-0.2190600E-03)
number of electron 674.0000008 magnetization -0.1744438
augmentation part 200.0933001 magnetization -0.1057043
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.258416 electrons x Angstroem
Tr[quadrupol] -14388.952190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001954 eV
added-field ion interaction 26.045983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27437E-01 rms(broyden)= 0.27436E-01
rms(prec ) = 0.29191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
23.8637 8.7332 2.6627 1.9274 1.9274 1.9153 1.4565 1.4565 1.4952 1.4952
0.9704 0.9704 0.9509 0.8043 0.8043 0.7199 0.7199 0.7510 0.6617 0.6617
0.5686 0.5686 0.4593 0.4205 0.1433 0.3710 0.3539 0.1649 0.1682 0.2059
0.2059 0.1767 0.1800 0.2013 0.2013 0.3151 0.3151 0.2981 0.2981 0.2737
0.2655 0.2452 0.2504 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.69632159
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.48426648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39417981
PAW double counting = 61010.67021604 -59389.27670673
entropy T*S EENTRO = -0.00126889
eigenvalues EBANDS = -2646.13589697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07431584 eV
energy without entropy = -411.07304695 energy(sigma->0) = -411.07389288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.5815679E-01 (-0.1683055E-03)
number of electron 674.0000008 magnetization -0.1270860
augmentation part 200.0915642 magnetization -0.0554847
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.260192 electrons x Angstroem
Tr[quadrupol] -14388.715520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001981 eV
added-field ion interaction 25.448670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23268E-01 rms(broyden)= 0.23267E-01
rms(prec ) = 0.25170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
16.2001 8.9958 2.7339 1.9060 1.9060 2.0222 1.3182 1.3182 1.4007 1.1323
0.9160 0.9160 0.8025 0.8025 0.7410 0.7410 0.6329 0.5581 0.5241 0.5241
0.4666 0.3928 0.3928 0.1346 0.3301 0.3193 0.1649 0.1685 0.1769 0.1796
0.1965 0.1965 0.1988 0.2986 0.2759 0.2759 0.2701 0.2427 0.2495 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.09898172
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404071.39239673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.34085157
PAW double counting = 61010.38862470 -59388.97316580
entropy T*S EENTRO = -0.00141648
eigenvalues EBANDS = -2647.65705739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13247263 eV
energy without entropy = -411.13105615 energy(sigma->0) = -411.13200047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.3354800E-01 (-0.5988394E-04)
number of electron 674.0000008 magnetization -0.0892000
augmentation part 200.0904779 magnetization -0.0385649
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.259478 electrons x Angstroem
Tr[quadrupol] -14388.571343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001970 eV
added-field ion interaction 23.830411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19484E-01 rms(broyden)= 0.19483E-01
rms(prec ) = 0.21532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
16.0743 9.1982 2.8589 1.9331 1.9331 2.1513 1.4407 1.3271 1.3271 0.9795
0.9795 0.9930 0.8064 0.8064 0.7537 0.7537 0.7253 0.5569 0.5569 0.5580
0.4480 0.3982 0.3982 0.3735 0.1318 0.1649 0.1685 0.1769 0.1796 0.1967
0.1967 0.1978 0.3259 0.3164 0.2964 0.2737 0.2737 0.2628 0.2427 0.2495
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.48073382
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404071.71769490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.31959552
PAW double counting = 61009.06703722 -59387.63425757
entropy T*S EENTRO = -0.00147334
eigenvalues EBANDS = -2645.74306719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16602063 eV
energy without entropy = -411.16454730 energy(sigma->0) = -411.16552952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.1301044E-01 (-0.2226709E-04)
number of electron 674.0000008 magnetization -0.0994315
augmentation part 200.0920830 magnetization -0.0591156
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.257216 electrons x Angstroem
Tr[quadrupol] -14388.514706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001936 eV
added-field ion interaction 22.855287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16646E-01 rms(broyden)= 0.16645E-01
rms(prec ) = 0.19085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
16.1836 9.3855 2.9008 1.9521 1.9521 2.1639 1.5638 1.3219 1.3219 1.1605
1.1605 0.8041 0.8041 0.8046 0.8046 0.7452 0.7452 0.5528 0.5528 0.5603
0.5315 0.4537 0.3965 0.3965 0.1312 0.1649 0.1685 0.1769 0.1796 0.1969
0.1969 0.1977 0.3419 0.3219 0.3069 0.2927 0.2783 0.2689 0.2426 0.2572
0.2518 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.50564354
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404072.19127813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.31433579
PAW double counting = 61008.72287616 -59387.29460797
entropy T*S EENTRO = -0.00157145
eigenvalues EBANDS = -2644.29753481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17903107 eV
energy without entropy = -411.17745962 energy(sigma->0) = -411.17850726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9290
total energy-change (2. order) :-0.1461920E-01 (-0.1209638E-04)
number of electron 674.0000008 magnetization -0.1207874
augmentation part 200.0932394 magnetization -0.0806525
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.255294 electrons x Angstroem
Tr[quadrupol] -14388.473121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001907 eV
added-field ion interaction 21.922807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14969E-01 rms(broyden)= 0.14968E-01
rms(prec ) = 0.17477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
16.5648 9.8380 2.9420 1.9115 1.9115 2.0819 2.0819 1.3443 1.3443 1.2713
1.2713 0.8864 0.8864 0.8157 0.8157 0.7267 0.7267 0.6118 0.5452 0.5452
0.5594 0.4885 0.4138 0.4138 0.3719 0.1312 0.3272 0.1649 0.1687 0.1770
0.1796 0.1969 0.1969 0.1976 0.3152 0.3021 0.2775 0.2775 0.2691 0.2413
0.2487 0.2487 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.57319257
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404072.51830200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30479105
PAW double counting = 61007.18579472 -59385.75666537
entropy T*S EENTRO = -0.00157387
eigenvalues EBANDS = -2643.04399317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19365028 eV
energy without entropy = -411.19207641 energy(sigma->0) = -411.19312565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9884
total energy-change (2. order) :-0.1882106E-01 (-0.1674284E-04)
number of electron 674.0000008 magnetization -0.0871306
augmentation part 200.0955718 magnetization -0.0452430
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.253427 electrons x Angstroem
Tr[quadrupol] -14388.465131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001879 eV
added-field ion interaction 21.762436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12655E-01 rms(broyden)= 0.12653E-01
rms(prec ) = 0.14235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
16.5521 9.8988 3.1220 1.9340 1.9340 2.3309 2.3309 1.3343 1.3343 1.3259
1.3259 0.9148 0.9148 0.7917 0.7917 0.7221 0.7221 0.6233 0.6233 0.5331
0.5331 0.5548 0.4319 0.4319 0.3776 0.3679 0.1561 0.1561 0.1614 0.1675
0.1755 0.1802 0.1960 0.1960 0.3271 0.3139 0.2953 0.2861 0.2716 0.2654
0.2417 0.2454 0.2492 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.41284922
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404072.62039064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29098322
PAW double counting = 61005.10301690 -59383.67419787
entropy T*S EENTRO = -0.00159943
eigenvalues EBANDS = -2642.78623855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21247134 eV
energy without entropy = -411.21087191 energy(sigma->0) = -411.21193820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9295
total energy-change (2. order) :-0.6684830E-02 (-0.9206098E-05)
number of electron 674.0000008 magnetization -0.0832015
augmentation part 200.0972216 magnetization -0.0515998
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.252793 electrons x Angstroem
Tr[quadrupol] -14388.466318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001870 eV
added-field ion interaction 21.707982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98812E-02 rms(broyden)= 0.98795E-02
rms(prec ) = 0.10931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
10.4794 8.5052 1.8272 1.8272 2.2699 1.6608 1.6608 1.2130 1.2130 1.0776
0.9408 0.9408 0.7482 0.7482 0.7526 0.7526 0.6148 0.6148 0.6107 0.6107
0.5204 0.3770 0.3770 0.1669 0.1669 0.1634 0.1687 0.1744 0.1800 0.2024
0.3400 0.3228 0.3159 0.3001 0.2835 0.2685 0.2533 0.2494 0.2435 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.35840484
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404072.90025818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28952567
PAW double counting = 61003.86959675 -59382.44112815
entropy T*S EENTRO = -0.00164971
eigenvalues EBANDS = -2642.45675319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21915617 eV
energy without entropy = -411.21750646 energy(sigma->0) = -411.21860627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.3336723E-02 (-0.1850234E-04)
number of electron 674.0000008 magnetization -0.0173833
augmentation part 200.0997852 magnetization 0.0091900
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.248613 electrons x Angstroem
Tr[quadrupol] -14388.676377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001808 eV
added-field ion interaction 24.316186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78781E-02 rms(broyden)= 0.78728E-02
rms(prec ) = 0.82764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
10.0944 9.1654 1.9132 1.9132 2.3222 1.6797 1.6797 1.3540 1.3540 1.0704
0.9453 0.9453 0.7464 0.7464 0.7741 0.7741 0.6522 0.6522 0.6093 0.6093
0.5441 0.3851 0.3772 0.3772 0.2028 0.2028 0.1607 0.1657 0.1684 0.1773
0.1797 0.3185 0.3185 0.3073 0.3073 0.2801 0.2694 0.2533 0.2493 0.2425
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.96667047
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.32913078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29771655
PAW double counting = 61001.62011862 -59380.18727415
entropy T*S EENTRO = -0.00174236
eigenvalues EBANDS = -2643.65195704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22249289 eV
energy without entropy = -411.22075053 energy(sigma->0) = -411.22191211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9018
total energy-change (2. order) :-0.3103738E-02 (-0.6094911E-05)
number of electron 674.0000008 magnetization -0.0152466
augmentation part 200.0995151 magnetization -0.0047958
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.248862 electrons x Angstroem
Tr[quadrupol] -14388.689634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001812 eV
added-field ion interaction 25.083009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57733E-02 rms(broyden)= 0.57723E-02
rms(prec ) = 0.62652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
10.8739 9.0606 2.4349 1.9236 1.9236 1.8217 1.8217 1.3849 1.3849 1.0665
1.0665 1.0371 0.7402 0.7402 0.7926 0.7926 0.6779 0.6779 0.5985 0.5985
0.5740 0.4149 0.3847 0.3790 0.1607 0.1658 0.1678 0.1951 0.1951 0.1773
0.1797 0.3249 0.3249 0.3110 0.3148 0.2936 0.2767 0.2660 0.2413 0.2446
0.2510 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.73348982
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.05460971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29541567
PAW double counting = 61002.83409498 -59381.40544735
entropy T*S EENTRO = -0.00173666
eigenvalues EBANDS = -2644.68990917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22559663 eV
energy without entropy = -411.22385997 energy(sigma->0) = -411.22501774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8045
total energy-change (2. order) :-0.2349878E-02 (-0.4063417E-05)
number of electron 674.0000008 magnetization -0.0141768
augmentation part 200.1002772 magnetization -0.0052412
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.248389 electrons x Angstroem
Tr[quadrupol] -14388.710493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001805 eV
added-field ion interaction 25.776490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44218E-02 rms(broyden)= 0.44211E-02
rms(prec ) = 0.47607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
11.4817 9.0508 1.9214 1.9214 2.4266 2.2561 1.6926 1.3944 1.3944 1.1322
1.1322 1.0385 0.7438 0.7438 0.8568 0.6942 0.6942 0.6740 0.6740 0.6358
0.6358 0.5709 0.3854 0.3733 0.3733 0.1625 0.1638 0.1638 0.1755 0.1755
0.1803 0.2049 0.2049 0.3229 0.3229 0.3104 0.3025 0.2769 0.2769 0.2446
0.2446 0.2508 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.42697759
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.72248502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29206686
PAW double counting = 61003.16102714 -59381.73548270
entropy T*S EENTRO = -0.00175334
eigenvalues EBANDS = -2645.71140283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22794651 eV
energy without entropy = -411.22619317 energy(sigma->0) = -411.22736206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7243
total energy-change (2. order) :-0.1079235E-02 (-0.2088267E-05)
number of electron 674.0000008 magnetization -0.0075570
augmentation part 200.1006768 magnetization -0.0004626
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.248091 electrons x Angstroem
Tr[quadrupol] -14388.701399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001801 eV
added-field ion interaction 25.745565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33197E-02 rms(broyden)= 0.33192E-02
rms(prec ) = 0.35982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
11.9429 9.1444 2.5544 2.5544 1.9179 1.9179 1.5130 1.4861 1.4861 1.1618
1.1618 1.1092 0.7427 0.7427 0.8825 0.7860 0.7860 0.6940 0.6940 0.5988
0.5988 0.5944 0.4106 0.3800 0.3800 0.3414 0.1500 0.1653 0.1673 0.1728
0.1728 0.1959 0.1959 0.1797 0.3226 0.3141 0.3040 0.2943 0.2752 0.2752
0.2504 0.2504 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.39605696
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.60288722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29071279
PAW double counting = 61002.97753891 -59381.55196004
entropy T*S EENTRO = -0.00176103
eigenvalues EBANDS = -2645.79983190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22902574 eV
energy without entropy = -411.22726471 energy(sigma->0) = -411.22843873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7123
total energy-change (2. order) :-0.1156877E-02 (-0.1849812E-05)
number of electron 674.0000008 magnetization 0.0342353
augmentation part 200.1010342 magnetization 0.0383289
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.247843 electrons x Angstroem
Tr[quadrupol] -14388.690719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001797 eV
added-field ion interaction 25.719789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24668E-02 rms(broyden)= 0.24662E-02
rms(prec ) = 0.28019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
8.6821 5.6717 2.4842 1.5416 1.5416 1.4640 1.4640 1.3466 1.3466 1.1469
0.9391 0.9391 0.8857 0.6937 0.6937 0.7119 0.7119 0.6544 0.5727 0.5727
0.4075 0.3460 0.3460 0.3648 0.1574 0.1647 0.1798 0.1731 0.1731 0.1722
0.3298 0.3226 0.3055 0.2839 0.2758 0.2589 0.2517 0.2458 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.37028411
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.47750040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28951887
PAW double counting = 61002.78081957 -59381.35507399
entropy T*S EENTRO = -0.00176632
eigenvalues EBANDS = -2645.89957026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23018262 eV
energy without entropy = -411.22841630 energy(sigma->0) = -411.22959385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7649
total energy-change (2. order) :-0.6374716E-03 (-0.4175031E-05)
number of electron 674.0000008 magnetization 0.0230817
augmentation part 200.1017427 magnetization 0.0169795
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.247950 electrons x Angstroem
Tr[quadrupol] -14388.181618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001799 eV
added-field ion interaction 15.373772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19470E-02 rms(broyden)= 0.19431E-02
rms(prec ) = 0.20706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
8.8671 5.7071 2.4748 1.5911 1.5911 1.5549 1.5549 1.3239 1.3239 1.1361
0.8978 0.8978 0.8811 0.8811 0.7061 0.7061 0.6642 0.6642 0.5903 0.5903
0.4212 0.4212 0.3639 0.3416 0.3416 0.1620 0.1647 0.1714 0.1734 0.1798
0.1782 0.3285 0.3226 0.3038 0.2809 0.2773 0.2567 0.2512 0.2472 0.2436
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.02426560
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.87022254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29210019
PAW double counting = 61002.46728995 -59381.04353077
entropy T*S EENTRO = -0.00180383
eigenvalues EBANDS = -2635.16202449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23082009 eV
energy without entropy = -411.22901626 energy(sigma->0) = -411.23021882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.6931934E-03 (-0.8990566E-06)
number of electron 674.0000008 magnetization 0.0070548
augmentation part 200.1019831 magnetization 0.0035458
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.246753 electrons x Angstroem
Tr[quadrupol] -14387.924136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001781 eV
added-field ion interaction 10.146016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15539E-02 rms(broyden)= 0.15533E-02
rms(prec ) = 0.18095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
9.0959 5.7144 2.4771 1.6762 1.6762 1.7508 1.7508 1.3079 1.3079 1.1525
0.9986 0.8932 0.8932 0.8793 0.7244 0.7244 0.6342 0.6342 0.6769 0.5965
0.5965 0.4134 0.3441 0.3441 0.3767 0.1523 0.1798 0.1645 0.1677 0.1733
0.1718 0.3301 0.3233 0.3079 0.2970 0.2830 0.2757 0.2559 0.2521 0.2407
0.2457 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.79652756
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.90779719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29147000
PAW double counting = 61002.48093839 -59381.05793415
entropy T*S EENTRO = -0.00179728
eigenvalues EBANDS = -2629.89602642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23151329 eV
energy without entropy = -411.22971601 energy(sigma->0) = -411.23091419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6557
total energy-change (2. order) :-0.5690375E-03 (-0.5064305E-06)
number of electron 674.0000008 magnetization -0.0019930
augmentation part 200.1020986 magnetization -0.0020341
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.245581 electrons x Angstroem
Tr[quadrupol] -14387.817609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001764 eV
added-field ion interaction 7.899643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13046E-02 rms(broyden)= 0.13040E-02
rms(prec ) = 0.17711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
9.1138 5.7204 2.4906 1.6886 1.6886 1.9773 1.5748 1.3518 1.3518 1.3021
1.0493 0.8566 0.8566 0.8264 0.8264 0.7170 0.7170 0.6583 0.6583 0.6110
0.6110 0.4153 0.3802 0.3802 0.3748 0.1507 0.1645 0.1673 0.1698 0.1750
0.1798 0.3300 0.3234 0.3234 0.3064 0.2826 0.2761 0.2331 0.2612 0.2525
0.2525 0.2430 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55017115
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.91477064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29071542
PAW double counting = 61002.46357339 -59381.04051493
entropy T*S EENTRO = -0.00179169
eigenvalues EBANDS = -2627.64257082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23208232 eV
energy without entropy = -411.23029063 energy(sigma->0) = -411.23148509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4462
total energy-change (2. order) :-0.1862834E-03 (-0.1699812E-06)
number of electron 674.0000008 magnetization -0.0097953
augmentation part 200.1021397 magnetization -0.0078053
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.245280 electrons x Angstroem
Tr[quadrupol] -14387.785650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001760 eV
added-field ion interaction 7.158156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63641E-03 rms(broyden)= 0.63534E-03
rms(prec ) = 0.82770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
9.3600 5.6822 2.5346 2.1314 1.7308 1.7308 1.5186 1.3618 1.3618 1.3400
1.0559 0.8016 0.8016 0.8656 0.8656 0.8301 0.8301 0.6273 0.6273 0.5999
0.5999 0.6123 0.3786 0.3786 0.1292 0.3891 0.3760 0.1646 0.1665 0.1673
0.1757 0.1798 0.3330 0.3242 0.3202 0.3012 0.2808 0.2762 0.2263 0.2557
0.2507 0.2503 0.2417 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80868852
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.93103774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29044185
PAW double counting = 61002.43272167 -59381.00920713
entropy T*S EENTRO = -0.00179253
eigenvalues EBANDS = -2626.88518905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23226861 eV
energy without entropy = -411.23047607 energy(sigma->0) = -411.23167110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5235
total energy-change (2. order) :-0.1776254E-03 (-0.1721047E-06)
number of electron 674.0000008 magnetization -0.0079688
augmentation part 200.1020159 magnetization -0.0045868
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.245081 electrons x Angstroem
Tr[quadrupol] -14387.788184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001757 eV
added-field ion interaction 7.152354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58112E-03 rms(broyden)= 0.57997E-03
rms(prec ) = 0.61774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
8.8517 3.2222 2.2883 2.2883 1.9830 1.3623 1.3623 1.0272 1.0272 1.0861
1.0861 1.0289 0.8780 0.8780 0.8953 0.7410 0.6287 0.5224 0.5224 0.5422
0.4375 0.3876 0.3583 0.3583 0.1472 0.1778 0.1645 0.1662 0.1681 0.3400
0.3222 0.2123 0.2956 0.2813 0.2789 0.2733 0.2558 0.2529 0.2449 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80288956
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.91663683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28995536
PAW double counting = 61002.38399913 -59380.95990523
entropy T*S EENTRO = -0.00179226
eigenvalues EBANDS = -2626.89406174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23244623 eV
energy without entropy = -411.23065397 energy(sigma->0) = -411.23184881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3076
total energy-change (2. order) :-0.5143511E-04 (-0.3989641E-07)
number of electron 674.0000008 magnetization -0.0049415
augmentation part 200.1019252 magnetization -0.0021004
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.244752 electrons x Angstroem
Tr[quadrupol] -14387.792501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001753 eV
added-field ion interaction 7.142746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47378E-03 rms(broyden)= 0.47238E-03
rms(prec ) = 0.48625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
8.8620 3.2810 2.2240 2.2240 1.9509 1.3812 1.3812 1.0356 1.0356 1.2119
1.0990 1.0990 0.9796 0.8968 0.8968 0.8255 0.5748 0.5748 0.6352 0.6180
0.4488 0.4088 0.3867 0.3591 0.3591 0.1360 0.3470 0.1781 0.1645 0.1662
0.1681 0.3209 0.2073 0.2954 0.2845 0.2815 0.2726 0.2529 0.2528 0.2410
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79328556
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404073.96716941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.28998092
PAW double counting = 61002.35899630 -59380.93456383
entropy T*S EENTRO = -0.00179323
eigenvalues EBANDS = -2626.83433977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23249767 eV
energy without entropy = -411.23070444 energy(sigma->0) = -411.23189992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2647
total energy-change (2. order) :-0.6167796E-04 (-0.1991288E-07)
number of electron 674.0000008 magnetization -0.0053699
augmentation part 200.1019007 magnetization -0.0033586
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.244041 electrons x Angstroem
Tr[quadrupol] -14387.798576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001742 eV
added-field ion interaction 7.121976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43519E-03 rms(broyden)= 0.43367E-03
rms(prec ) = 0.55993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
9.0633 3.2899 2.2372 2.2372 2.1488 1.7250 1.4647 1.4647 1.0096 1.0096
1.0308 1.0308 0.9441 0.9441 0.9574 0.8799 0.5774 0.5774 0.6346 0.6346
0.5834 0.1372 0.4244 0.3607 0.3607 0.3954 0.3737 0.3468 0.1779 0.1644
0.1660 0.1680 0.2025 0.3205 0.2955 0.2812 0.2812 0.2714 0.2548 0.2409
0.2508 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77252602
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.05375172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29016307
PAW double counting = 61002.31308988 -59380.88878646
entropy T*S EENTRO = -0.00179349
eigenvalues EBANDS = -2626.72711244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23255934 eV
energy without entropy = -411.23076585 energy(sigma->0) = -411.23196151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2962
total energy-change (2. order) :-0.1009097E-03 (-0.3786904E-07)
number of electron 674.0000008 magnetization -0.0049678
augmentation part 200.1018992 magnetization -0.0029476
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.243517 electrons x Angstroem
Tr[quadrupol] -14387.841156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001735 eV
added-field ion interaction 7.833271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35014E-03 rms(broyden)= 0.34826E-03
rms(prec ) = 0.40653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
9.1837 3.3159 2.2528 2.2528 2.4007 1.9214 1.4205 1.4205 1.0157 1.0157
1.0299 1.0299 0.9540 0.9540 0.9206 0.9206 0.5823 0.5823 0.6949 0.6390
0.6106 0.4582 0.1224 0.4081 0.3594 0.3594 0.3796 0.1776 0.1645 0.1663
0.1680 0.3456 0.2026 0.3237 0.2940 0.2899 0.2814 0.2814 0.2715 0.2408
0.2437 0.2518 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.48382879
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.11920681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29020526
PAW double counting = 61002.26552859 -59380.84123934
entropy T*S EENTRO = -0.00179569
eigenvalues EBANDS = -2627.37308686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23266025 eV
energy without entropy = -411.23086457 energy(sigma->0) = -411.23206169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.5160445E-04 (-0.2256413E-07)
number of electron 674.0000008 magnetization -0.0062501
augmentation part 200.1018980 magnetization -0.0044083
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.243187 electrons x Angstroem
Tr[quadrupol] -14387.881530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001730 eV
added-field ion interaction 8.548238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29784E-03 rms(broyden)= 0.29563E-03
rms(prec ) = 0.32564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
9.4133 3.3062 2.7759 2.1781 2.1781 1.9121 1.4272 1.4272 1.0576 1.0576
1.0297 1.0297 0.9323 0.9323 0.9357 0.9357 0.7648 0.6009 0.6009 0.6311
0.6311 0.5555 0.1208 0.4089 0.3609 0.3609 0.3791 0.3682 0.3434 0.1643
0.1659 0.1680 0.1777 0.1869 0.2110 0.3153 0.2969 0.2812 0.2812 0.2713
0.2410 0.2526 0.2509 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.19880060
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.16109929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29027460
PAW double counting = 61002.24610773 -59380.82179621
entropy T*S EENTRO = -0.00179474
eigenvalues EBANDS = -2628.04631034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23271186 eV
energy without entropy = -411.23091711 energy(sigma->0) = -411.23211361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.5114581E-04 (-0.2505897E-07)
number of electron 674.0000008 magnetization -0.0052363
augmentation part 200.1019056 magnetization -0.0031532
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.242791 electrons x Angstroem
Tr[quadrupol] -14387.885124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001725 eV
added-field ion interaction 8.534302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32209E-03 rms(broyden)= 0.32005E-03
rms(prec ) = 0.34661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
7.6391 4.6163 2.9870 2.0774 1.8060 1.6253 1.3628 1.2058 1.0398 1.0398
1.0071 1.0071 0.9469 0.7563 0.5756 0.5756 0.6690 0.6690 0.5611 0.5042
0.5042 0.1229 0.4024 0.3576 0.3576 0.3764 0.3523 0.1636 0.1653 0.1679
0.1739 0.2074 0.3125 0.2865 0.2858 0.2721 0.2372 0.2546 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.18486971
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.19473671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29027750
PAW double counting = 61002.24246260 -59380.81819075
entropy T*S EENTRO = -0.00179475
eigenvalues EBANDS = -2627.99875640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23276300 eV
energy without entropy = -411.23096826 energy(sigma->0) = -411.23216476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.2779551E-04 (-0.3138408E-07)
number of electron 674.0000008 magnetization -0.0046542
augmentation part 200.1018970 magnetization -0.0030166
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.242312 electrons x Angstroem
Tr[quadrupol] -14387.927504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001718 eV
added-field ion interaction 9.240428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24288E-03 rms(broyden)= 0.24016E-03
rms(prec ) = 0.24526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
7.8384 4.7062 3.1775 2.0973 1.8361 1.6831 1.3387 1.2290 1.2290 1.0281
1.0281 0.9962 0.9962 0.7548 0.6184 0.6184 0.6675 0.6675 0.5613 0.5163
0.5163 0.1258 0.3809 0.3809 0.4083 0.3812 0.1632 0.1652 0.1679 0.1732
0.3400 0.3503 0.2091 0.3093 0.2905 0.2844 0.2724 0.2352 0.2458 0.2483
0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89100241
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.25612007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29037944
PAW double counting = 61002.24432927 -59380.82001126
entropy T*S EENTRO = -0.00179485
eigenvalues EBANDS = -2628.64368151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23279080 eV
energy without entropy = -411.23099595 energy(sigma->0) = -411.23219252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.1789377E-04 (-0.2292214E-07)
number of electron 674.0000008 magnetization -0.0034286
augmentation part 200.1018934 magnetization -0.0020255
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.241976 electrons x Angstroem
Tr[quadrupol] -14387.930658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001713 eV
added-field ion interaction 9.227620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21014E-03 rms(broyden)= 0.20699E-03
rms(prec ) = 0.21791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
7.8377 4.7903 3.3839 2.0993 1.8005 1.7174 1.4055 1.4055 1.2890 1.0268
1.0268 0.9948 0.9948 0.7596 0.6651 0.6651 0.6591 0.6255 0.5604 0.5074
0.5074 0.4591 0.1263 0.3914 0.3914 0.3999 0.1636 0.1652 0.1678 0.1732
0.2063 0.3481 0.3431 0.3274 0.2936 0.2844 0.2754 0.2754 0.2394 0.2489
0.2475 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.87819987
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.28664995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29041129
PAW double counting = 61002.24480348 -59380.82047895
entropy T*S EENTRO = -0.00179481
eigenvalues EBANDS = -2628.60040542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23280869 eV
energy without entropy = -411.23101389 energy(sigma->0) = -411.23221042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2451
total energy-change (2. order) :-0.4225571E-05 (-0.1493076E-07)
number of electron 674.0000008 magnetization -0.0034286
augmentation part 200.1018934 magnetization -0.0020255
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.241809 electrons x Angstroem
Tr[quadrupol] -14387.969388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001711 eV
added-field ion interaction 9.942744 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.59332561
Ewald energy TEWEN = 354252.11247248
-Hartree energ DENC = -404074.30999097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.29045673
PAW double counting = 61002.25163707 -59380.82731225
entropy T*S EENTRO = -0.00179519
eigenvalues EBANDS = -2629.29223971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23281292 eV
energy without entropy = -411.23101773 energy(sigma->0) = -411.23221452
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0577 2 -74.0478 3 -74.0591 4 -74.0506 5 -74.0503
6 -74.0427 7 -74.0525 8 -74.0495 9 -74.0572 10 -74.0565
11 -74.0602 12 -74.0553 13 -74.0539 14 -74.0539 15 -74.0534
16 -74.0509 17 -74.5802 18 -74.5709 19 -74.5688 20 -74.5602
21 -74.5656 22 -74.5615 23 -74.5570 24 -74.5757 25 -74.5677
26 -74.5637 27 -74.5586 28 -74.5656 29 -74.5864 30 -74.5823
31 -74.5644 32 -74.5798 33 -74.5557 34 -74.5304 35 -74.5863
36 -74.5623 37 -74.5518 38 -74.5557 39 -74.5603 40 -74.5625
41 -74.5486 42 -74.5458 43 -74.5421 44 -74.5519 45 -74.5356
46 -74.5604 47 -74.5889 48 -74.5484 49 -74.0353 50 -74.0259
51 -74.0572 52 -74.0439 53 -74.0581 54 -74.0264 55 -74.0171
56 -74.0484 57 -74.0337 58 -74.0234 59 -74.0309 60 -74.0579
61 -74.0494 62 -74.0425 63 -74.0408 64 -74.0467 65 -37.8942
66 -39.1470 67 -39.5386 68 -40.3300 69 -76.6443 70 -76.5386
71 -75.7292 72 -75.7023 73 -94.6086
E-fermi : -0.3840 XC(G=0): -5.1392 alpha+bet : -5.3691
Fermi energy: -0.3840065469
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3811 1.00000
2 -21.0668 1.00000
3 -19.3925 1.00000
4 -18.8786 1.00000
5 -11.5865 1.00000
6 -10.0048 1.00000
7 -8.7440 1.00000
8 -8.6246 1.00000
9 -8.4089 1.00000
10 -8.1679 1.00000
11 -8.1664 1.00000
12 -8.1646 1.00000
13 -8.1624 1.00000
14 -8.1591 1.00000
15 -8.1556 1.00000
16 -7.5199 1.00000
17 -7.4769 1.00000
18 -7.2364 1.00000
19 -7.2337 1.00000
20 -7.2321 1.00000
21 -7.0972 1.00000
22 -7.0912 1.00000
23 -7.0906 1.00000
24 -7.0795 1.00000
25 -7.0734 1.00000
26 -7.0698 1.00000
27 -7.0670 1.00000
28 -7.0644 1.00000
29 -7.0624 1.00000
30 -6.6420 1.00000
31 -6.6317 1.00000
32 -6.6288 1.00000
33 -6.5836 1.00000
34 -6.4376 1.00000
35 -6.3279 1.00000
36 -6.3268 1.00000
37 -6.3246 1.00000
38 -6.3240 1.00000
39 -6.3205 1.00000
40 -6.3191 1.00000
41 -6.3158 1.00000
42 -6.3150 1.00000
43 -6.3147 1.00000
44 -6.3119 1.00000
45 -6.3112 1.00000
46 -6.3098 1.00000
47 -6.3081 1.00000
48 -6.3054 1.00000
49 -6.2752 1.00000
50 -6.2168 1.00000
51 -6.2124 1.00000
52 -6.2094 1.00000
53 -6.1701 1.00000
54 -6.1692 1.00000
55 -6.1603 1.00000
56 -6.1589 1.00000
57 -6.1568 1.00000
58 -6.1552 1.00000
59 -6.0287 1.00000
60 -5.9645 1.00000
61 -5.9567 1.00000
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spin component 2
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336 -0.5421 1.00004
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338 -0.5373 1.00006
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340 -0.5161 1.00060
341 -0.5040 1.00179
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345 -0.2694 -0.00279
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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
-6.761 0.000 0.000 -0.012 0.000 -6.856 0.000 0.000
0.000 -6.647 -0.000 -0.000 -0.012 0.000 -6.745 -0.000
0.000 -0.000 -6.638 0.000 0.000 0.000 -0.000 -6.736
-0.012 -0.000 0.000 -6.648 0.000 -0.012 -0.000 0.000
0.000 -0.012 0.000 0.000 -6.761 0.000 -0.011 0.000
-6.856 0.000 0.000 -0.012 0.000 -6.935 0.000 0.000
0.000 -6.745 -0.000 -0.000 -0.011 0.000 -6.827 -0.000
0.000 -0.000 -6.736 0.000 0.000 0.000 -0.000 -6.819
-0.012 -0.000 0.000 -6.746 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.856 0.000 -0.011 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052
0.000 -0.001 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.005
0.000 0.000 -0.000 -0.001 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.001 0.000 0.001 0.000
0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.004
0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
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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) -37.83457
E6 (eV) : -20.0159
E8 (eV) : -17.8187
% E8 : 47.10
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 389945.63710388935.91244************ -500.76963 -136.10452 122.31283
Hartree400049.03481399282.41069************ -328.52104 -99.38459 118.80053
E(xc) -2989.03708 -2990.14609 -3007.83575 -0.77051 -0.15132 -0.06012
Local ************************807712.45137 818.98324 235.12628 -242.95402
n-local 308.22173 310.96920 248.36250 1.66990 0.85801 0.35715
augment 3335.84892 3336.48449 3449.22812 0.21175 -1.03071 -0.16990
Kinetic 9854.90884 9852.67961 10159.22414 10.71970 -0.15249 0.90412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79105 -39.71479 -26.82358 0.03121 0.00820 -0.02197
-------------------------------------------------------------------------------------
Total -69.11824 -67.60873 1.41189 1.55461 -0.83114 -0.83137
in kB -35.80719 -35.02518 0.73144 0.80538 -0.43058 -0.43070
external pressure = -23.37 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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-.335E+02 -.302E+02 -.261E+04 0.335E+02 0.302E+02 0.261E+04 0.172E-01 -.853E-02 0.988E+00 -.281E-03 -.243E-03 -.358E-03
-.118E+02 0.450E+02 -.275E+03 0.124E+02 -.440E+02 0.276E+03 -.221E-01 0.407E+00 0.183E+00 0.140E-05 0.325E-04 -.608E-04
-.429E+02 -.504E+02 -.257E+03 0.448E+02 0.521E+02 0.255E+03 -.198E+01 -.250E+01 0.358E+01 -.184E-04 0.337E-05 -.625E-04
-.325E+02 0.366E+02 -.308E+03 0.391E+02 -.396E+02 0.311E+03 -.680E+01 0.298E+01 -.248E+01 0.394E-04 0.306E-04 -.688E-04
0.147E+02 -.954E+02 -.327E+03 -.142E+02 0.104E+03 0.329E+03 -.850E+00 -.810E+01 -.242E+01 0.342E-04 0.194E-04 -.978E-04
-.653E+02 -.878E+02 -.161E+04 0.466E+02 0.827E+02 0.160E+04 0.193E+02 0.548E+01 0.191E+01 0.615E-04 0.115E-03 -.395E-03
0.186E+03 0.128E+02 -.182E+04 -.221E+03 -.360E+02 0.181E+04 0.345E+02 0.226E+02 0.135E+02 0.226E-03 0.200E-03 -.470E-03
-.264E+03 0.166E+03 -.163E+04 0.288E+03 -.179E+03 0.163E+04 -.275E+02 0.121E+02 0.266E+01 -.105E-03 0.643E-04 -.465E-03
0.237E+03 -.896E+02 -.170E+04 -.268E+03 0.104E+03 0.170E+04 0.317E+02 -.164E+02 0.649E+00 0.233E-03 0.199E-04 -.423E-03
-.642E+02 0.462E+02 -.177E+04 0.672E+02 -.422E+02 0.179E+04 -.171E+01 -.187E+01 -.192E+02 -.803E-04 0.128E-03 -.464E-03
-----------------------------------------------------------------------------------------------
-.468E+02 -.153E+02 -.867E+00 0.853E-13 -.782E-13 -.273E-11 0.468E+02 0.153E+02 0.878E+00 0.371E-03 0.584E-03 -.852E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00784 6.36671 0.03761 -0.004627 0.010091 -0.093042
9.62164 8.76683 0.03558 -0.000164 0.000640 -0.100324
8.23590 6.36608 0.03878 0.006840 0.009915 -0.083023
6.84956 8.76733 0.03816 0.014469 0.006372 -0.113371
12.39355 3.96556 0.03850 -0.000301 -0.001655 -0.087470
11.00725 1.56538 0.03867 0.005621 0.009778 -0.104317
9.62207 3.96586 0.03814 0.001723 0.005513 -0.111919
2.69159 1.56583 0.03766 0.000310 0.008202 -0.099405
15.16545 8.76676 0.04113 -0.001465 0.013982 -0.109336
13.78010 6.36683 0.04011 -0.021306 0.000706 -0.117940
12.39389 8.76683 0.03856 -0.016204 0.000986 -0.103358
5.46310 6.36700 0.04054 0.016432 -0.006143 -0.115586
8.23628 1.56489 0.03871 0.000442 0.004776 -0.106787
6.85009 3.96599 0.03887 0.003747 0.002985 -0.082772
5.46487 1.56602 0.03876 -0.006866 -0.000952 -0.084485
4.07807 3.96655 0.03896 0.000424 -0.008718 -0.102437
12.39470 7.16510 2.32002 -0.031906 -0.003546 0.022573
11.00814 4.76564 2.31949 0.003513 -0.003943 0.018878
9.62170 7.16574 2.32101 0.002957 0.014607 0.051583
13.78168 4.76644 2.32247 0.015676 -0.020161 0.044457
11.00731 9.56651 2.31963 -0.017937 -0.012783 0.036027
4.07863 2.36776 2.32223 0.015906 -0.004191 0.048198
8.23600 9.56691 2.31873 0.024774 0.003101 -0.010873
12.39571 2.36720 2.32316 0.044342 0.011847 0.060545
8.23451 4.76593 2.32102 -0.016813 0.019614 0.042473
6.84848 7.16492 2.32077 0.009817 -0.012649 0.068080
5.46264 4.76645 2.32362 -0.001317 -0.013918 0.062448
15.16510 7.16341 2.32068 0.017631 -0.031519 0.070293
9.62171 2.36566 2.31968 0.009545 -0.009053 0.022870
13.77977 9.56562 2.31986 -0.010316 0.004599 0.050935
6.84869 2.36670 2.32209 -0.039737 -0.002465 0.035301
16.55103 9.56412 2.32085 0.011456 -0.034656 0.078406
5.46344 3.16186 4.58141 0.028659 0.005980 0.064112
4.08019 5.55895 4.57938 -0.019605 0.012595 -0.017633
2.69956 3.16263 4.58109 0.001069 -0.016575 0.105146
12.39154 5.55725 4.56641 -0.018539 -0.001093 0.095909
6.85359 0.76142 4.56861 0.010742 0.002414 0.120261
11.00744 7.95900 4.56953 -0.005563 0.002950 0.078462
4.07740 0.75782 4.56896 0.007889 -0.010370 0.064103
13.77946 7.96164 4.56468 0.002915 0.022512 0.108413
9.62053 5.55537 4.57161 0.007947 -0.014363 0.115194
8.23800 3.15939 4.56527 0.017418 -0.019557 0.131938
6.84952 5.55946 4.58038 0.023653 -0.030381 0.045743
11.00701 3.15749 4.56881 -0.009591 0.016331 0.126808
8.23477 7.96104 4.56884 0.005107 0.019294 0.056025
1.30354 0.76032 4.56588 0.001254 -0.002844 0.094004
5.46303 7.95646 4.57535 0.017931 -0.003633 0.111362
9.62157 0.76216 4.56982 -0.016637 -0.005189 0.129039
6.87118 3.93742 6.87367 -0.013036 -0.040952 -0.001201
5.46446 1.53672 6.86628 -0.006338 0.041796 0.014563
4.06619 3.94166 6.88400 -0.013601 0.080548 -0.162358
8.23812 1.55046 6.88951 0.006764 0.034023 0.141666
5.46884 6.37056 6.87060 0.024758 -0.031343 -0.246995
15.15911 8.76157 6.87000 0.003670 -0.011163 0.013741
13.75828 6.36247 6.85709 -0.004412 0.019186 -0.121190
12.38992 8.75262 6.87196 0.005131 0.018841 -0.032115
2.68719 1.54027 6.86738 0.008483 0.015542 0.018167
12.38295 3.95002 6.86992 0.000260 0.011756 0.004617
11.00818 1.54992 6.87454 -0.008857 0.003864 -0.040826
9.62552 3.94815 6.88992 -0.037003 -0.015089 0.127038
9.62166 8.74851 6.87321 -0.001606 -0.001443 -0.022874
8.24945 6.35687 6.87934 -0.024293 -0.072221 0.216788
6.85568 8.75729 6.87002 0.002185 -0.001971 -0.000020
11.00522 6.35193 6.87603 -0.007815 -0.007621 -0.039529
8.18330 3.33635 9.28841 0.566877 1.363558 0.573308
8.04868 5.46639 8.96100 -0.019783 -0.777690 1.592805
5.55139 4.73872 9.43600 -0.163358 0.003617 0.122452
4.79222 6.02812 9.39700 -0.341600 0.592777 0.219173
7.55931 4.89884 9.74838 0.578196 0.398779 -5.091455
4.68172 5.10486 9.12803 0.204316 -0.527582 -0.091207
8.96293 3.61004 10.94363 -2.736173 -0.967716 0.062709
6.16889 5.00844 11.28442 0.657774 -2.199469 2.246218
7.61094 4.41329 11.37733 1.228145 2.130544 -0.018983
-----------------------------------------------------------------------------------
total drift: 0.000361 -0.000255 0.002641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.0673865090 eV
energy without entropy= -449.0655913218 energy(sigma->0) = -449.06678811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.202 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.216 7.202 7.793
4 0.376 0.216 7.203 7.794
5 0.376 0.215 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.203 7.794
8 0.375 0.215 7.203 7.794
9 0.376 0.216 7.203 7.795
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.202 7.794
12 0.376 0.216 7.203 7.795
13 0.376 0.215 7.203 7.795
14 0.376 0.215 7.203 7.794
15 0.376 0.216 7.203 7.794
16 0.376 0.216 7.203 7.794
17 0.367 0.276 7.197 7.841
18 0.367 0.276 7.198 7.840
19 0.366 0.275 7.198 7.840
20 0.366 0.275 7.199 7.841
21 0.366 0.275 7.198 7.840
22 0.366 0.275 7.199 7.840
23 0.366 0.275 7.199 7.841
24 0.366 0.276 7.197 7.839
25 0.366 0.275 7.198 7.840
26 0.366 0.275 7.199 7.840
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.842
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.199 7.840
32 0.367 0.276 7.197 7.840
33 0.365 0.274 7.196 7.835
34 0.365 0.273 7.201 7.839
35 0.366 0.275 7.192 7.833
36 0.366 0.274 7.197 7.837
37 0.366 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.197 7.836
40 0.366 0.274 7.197 7.837
41 0.365 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.273 7.199 7.837
44 0.366 0.274 7.198 7.837
45 0.366 0.272 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.198 7.838
49 0.368 0.214 7.217 7.799
50 0.375 0.214 7.205 7.794
51 0.356 0.210 7.210 7.776
52 0.372 0.215 7.201 7.788
53 0.363 0.214 7.216 7.793
54 0.375 0.214 7.204 7.793
55 0.374 0.212 7.212 7.798
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.205 7.792
59 0.375 0.214 7.202 7.791
60 0.372 0.216 7.202 7.790
61 0.376 0.215 7.201 7.792
62 0.382 0.223 7.208 7.813
63 0.375 0.215 7.202 7.792
64 0.376 0.215 7.201 7.792
65 0.615 0.098 0.033 0.746
66 1.007 0.533 0.259 1.799
67 1.142 0.658 0.352 2.152
68 1.183 0.650 0.365 2.198
69 0.153 0.629 0.000 0.782
70 0.148 0.639 0.000 0.787
71 0.158 0.607 0.000 0.765
72 0.157 0.616 0.000 0.773
73 0.533 0.634 0.093 1.259
--------------------------------------------------
tot 28.79 20.73 461.96 511.48
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): 6508.979
User time (sec): 5203.713
System time (sec): 1305.266
Elapsed time (sec): 6520.155
Maximum memory used (kb): 213508.
Average memory used (kb): N/A
Minor page faults: 368527
Major page faults: 8
Voluntary context switches: 3629