./iterations/neb0_image02_iter57_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 2024.09.23 00:10:02
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 2 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 21 2.77 36 2.77 28 2.77 38 2.77 18 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 44 2.77 29 2.77 24 2.77
19 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 18 2.77 28 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 23 2.77 19 2.77 17 2.77 38 2.77 22 2.77 37 2.77 31 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 21 2.77 20 2.77
23 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 22 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 22 2.77 35 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 42 2.77 31 2.77 29 2.77 18 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 27 2.77 28 2.77 19 2.78 25 2.78
23 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.78
16 2.79 33 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 40 2.77 30 2.77 26 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 29 2.77 37 2.77 17 2.77 28 2.77 48 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.77
33 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 2.78 23 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 31 2.77 43 2.78
39 2.78 27 2.79 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.77 34 2.77 39 2.77 46 2.77 24 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 35 2.77 38 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 30 2.77 42 2.77 21 2.77 31 2.77
48 2.78 52 2.79 56 2.80 50 2.81
38 0.578 0.829 0.158- 37 2.77 21 2.77 41 2.77 17 2.77 19 2.77 40 2.77 45 2.77 39 2.77
36 2.77 64 2.81 61 2.81 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 38 2.77 21 2.77 33 2.78
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 17 2.77 48 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.82
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 49 2.77 33 2.77 44 2.77
41 2.78 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78
34 2.78 49 2.79 42 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 60 2.76 48 2.76 29 2.77 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 39 2.77 24 2.77 48 2.77 32 2.78
23 2.78 63 2.80 57 2.80 59 2.80
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 26 2.77 45 2.77 40 2.77
43 2.78 34 2.79 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
37 2.78 52 2.79 54 2.80 59 2.81
49 0.411 0.412 0.234- 33 2.72 66 2.75 42 2.77 52 2.79 50 2.79 43 2.79 51 2.79 53 2.80
60 2.82 62 2.84
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.75 55 2.77 57 2.77 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.79 48 2.79 37 2.79 60 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.913 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.76 54 2.77 37 2.80 38 2.81
40 2.82
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.77 58 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 36 2.81
44 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 59 2.76 44 2.76 64 2.76 41 2.78 42 2.79 52 2.80 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.412 0.668 0.234- 66 2.37 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.76 60 2.76 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.399 0.319- 69 0.97 66 1.54
66 0.447 0.554 0.306- 69 0.99 65 1.54 62 2.37 49 2.75
67 0.253 0.495 0.324- 70 0.97 68 1.54
68 0.106 0.624 0.322- 70 0.98 67 1.54 53 2.73
69 0.445 0.467 0.312- 65 0.97 66 0.99
70 0.155 0.522 0.323- 67 0.97 68 0.98
71 0.590 0.403 0.387-
72 0.331 0.532 0.404-
73 0.466 0.406 0.406-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661117600 0.663265630 0.000657150
0.411285550 0.913203660 0.000405430
0.411374920 0.663333740 0.000632450
0.161106880 0.913347830 0.000617070
0.911275700 0.413093320 0.000751210
0.911579920 0.162971280 0.000973600
0.661441680 0.413104530 0.000703050
0.161500480 0.163348860 0.000859450
0.911095390 0.913207070 0.000717070
0.910901520 0.663227610 0.000526720
0.661224630 0.913031650 0.000621620
0.161062650 0.663310080 0.000435850
0.661453450 0.162743980 0.000830300
0.411493220 0.412904930 0.000537210
0.411243340 0.163014490 0.000964590
0.161327990 0.412884150 0.000805690
0.744741100 0.746135790 0.079715060
0.745121060 0.496051950 0.079663850
0.495016270 0.746388380 0.079612920
0.994925500 0.496085000 0.079630410
0.495050000 0.996044460 0.079810280
0.245629070 0.246691130 0.080432870
0.245035090 0.996775320 0.079508900
0.995769680 0.246348060 0.079991980
0.495322140 0.495790890 0.079372350
0.244742710 0.746321140 0.079186170
0.245200770 0.495904450 0.079338860
0.994640390 0.746062100 0.079372960
0.745107620 0.245946690 0.079714530
0.744560250 0.996241550 0.079909060
0.494838300 0.246241290 0.079917520
0.994777440 0.996480900 0.079848410
0.328905010 0.329818100 0.158118920
0.078006770 0.579261380 0.156661580
0.079023420 0.329285120 0.158026390
0.828329940 0.578744120 0.157353420
0.578066550 0.079206570 0.157853000
0.578337190 0.829316830 0.157611340
0.328352830 0.079571670 0.157788560
0.828043340 0.830066510 0.157288740
0.579390090 0.578970770 0.156973370
0.579860010 0.328318740 0.156963070
0.328718680 0.580190380 0.156105490
0.830345250 0.327828230 0.157221680
0.327023680 0.831752020 0.156617080
0.078547730 0.079939800 0.157797430
0.077486270 0.831056190 0.156816380
0.828629100 0.079411760 0.157742120
0.411039780 0.412494090 0.234437820
0.411794950 0.160871910 0.237264000
0.158351780 0.414002500 0.236738600
0.662502740 0.161406100 0.236701660
0.160339400 0.666094940 0.233854510
0.911304780 0.912977910 0.237005410
0.909551970 0.664070080 0.235621020
0.661575830 0.912511500 0.237052910
0.161668840 0.162200380 0.237317000
0.911541960 0.412408210 0.237003690
0.912310530 0.161977900 0.237173220
0.665418210 0.412011680 0.235080700
0.411683330 0.913711610 0.236968020
0.412404660 0.667553850 0.234152630
0.161459530 0.913857220 0.236829410
0.662215510 0.662893060 0.236974230
0.540602830 0.399162890 0.318641810
0.446865100 0.553650810 0.305984890
0.253131870 0.495234160 0.324162260
0.106044810 0.624098730 0.322260690
0.444713200 0.467047720 0.311567440
0.155069170 0.522061330 0.323310390
0.589885910 0.403038420 0.386815510
0.331028360 0.532402300 0.404143550
0.465630920 0.406340010 0.405716880
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66111760 0.66326563 0.00065715
0.41128555 0.91320366 0.00040543
0.41137492 0.66333374 0.00063245
0.16110688 0.91334783 0.00061707
0.91127570 0.41309332 0.00075121
0.91157992 0.16297128 0.00097360
0.66144168 0.41310453 0.00070305
0.16150048 0.16334886 0.00085945
0.91109539 0.91320707 0.00071707
0.91090152 0.66322761 0.00052672
0.66122463 0.91303165 0.00062162
0.16106265 0.66331008 0.00043585
0.66145345 0.16274398 0.00083030
0.41149322 0.41290493 0.00053721
0.41124334 0.16301449 0.00096459
0.16132799 0.41288415 0.00080569
0.74474110 0.74613579 0.07971506
0.74512106 0.49605195 0.07966385
0.49501627 0.74638838 0.07961292
0.99492550 0.49608500 0.07963041
0.49505000 0.99604446 0.07981028
0.24562907 0.24669113 0.08043287
0.24503509 0.99677532 0.07950890
0.99576968 0.24634806 0.07999198
0.49532214 0.49579089 0.07937235
0.24474271 0.74632114 0.07918617
0.24520077 0.49590445 0.07933886
0.99464039 0.74606210 0.07937296
0.74510762 0.24594669 0.07971453
0.74456025 0.99624155 0.07990906
0.49483830 0.24624129 0.07991752
0.99477744 0.99648090 0.07984841
0.32890501 0.32981810 0.15811892
0.07800677 0.57926138 0.15666158
0.07902342 0.32928512 0.15802639
0.82832994 0.57874412 0.15735342
0.57806655 0.07920657 0.15785300
0.57833719 0.82931683 0.15761134
0.32835283 0.07957167 0.15778856
0.82804334 0.83006651 0.15728874
0.57939009 0.57897077 0.15697337
0.57986001 0.32831874 0.15696307
0.32871868 0.58019038 0.15610549
0.83034525 0.32782823 0.15722168
0.32702368 0.83175202 0.15661708
0.07854773 0.07993980 0.15779743
0.07748627 0.83105619 0.15681638
0.82862910 0.07941176 0.15774212
0.41103978 0.41249409 0.23443782
0.41179495 0.16087191 0.23726400
0.15835178 0.41400250 0.23673860
0.66250274 0.16140610 0.23670166
0.16033940 0.66609494 0.23385451
0.91130478 0.91297791 0.23700541
0.90955197 0.66407008 0.23562102
0.66157583 0.91251150 0.23705291
0.16166884 0.16220038 0.23731700
0.91154196 0.41240821 0.23700369
0.91231053 0.16197790 0.23717322
0.66541821 0.41201168 0.23508070
0.41168333 0.91371161 0.23696802
0.41240466 0.66755385 0.23415263
0.16145953 0.91385722 0.23682941
0.66221551 0.66289306 0.23697423
0.54060283 0.39916289 0.31864181
0.44686510 0.55365081 0.30598489
0.25313187 0.49523416 0.32416226
0.10604481 0.62409873 0.32226069
0.44471320 0.46704772 0.31156744
0.15506917 0.52206133 0.32331039
0.58988591 0.40303842 0.38681551
0.33102836 0.53240230 0.40414355
0.46563092 0.40634001 0.40571688
position of ions in cartesian coordinates (Angst):
11.00652369 6.36836920 0.01909179
9.62217974 8.76815833 0.01177872
8.23802932 6.36902316 0.01837420
6.84927322 8.76954258 0.01792737
12.39318381 3.96633061 0.02182446
11.01001779 1.56477470 0.02828543
9.62336133 3.96643825 0.02042530
2.69605569 1.56840005 0.02496910
15.16353999 8.76819107 0.02083261
13.77564209 6.36800415 0.01530249
12.39227561 8.76650677 0.01805956
5.46271124 6.36879598 0.01266249
8.23563079 1.56259227 0.02412222
6.85110146 3.96452178 0.01560725
5.46307606 1.56518959 0.02802367
4.07742956 3.96432226 0.02340724
12.39303555 7.16405007 2.31591472
11.01092102 4.76286093 2.31442695
9.62576173 7.16647532 2.31294731
13.78066089 4.76317826 2.31345544
11.01009154 9.56355730 2.31868109
4.09078455 2.36861390 2.33676883
8.24225290 9.57057468 2.30992528
12.40561614 2.36531990 2.32395992
8.23997838 4.76035436 2.30595817
6.85063124 7.16582971 2.30054919
5.46753746 4.76144471 2.30498520
15.16323531 7.16334253 2.30597589
9.62432616 2.36146614 2.31589932
13.77747910 9.56544966 2.32155089
6.85124852 2.36429475 2.32179667
16.55293871 9.56774779 2.31978886
5.47486666 3.16676055 4.59373592
4.07595934 5.56179932 4.55139668
2.70150010 3.16164312 4.59104770
12.39184935 5.55683283 4.57149630
6.84804322 0.76050478 4.58601030
11.00924205 7.96271586 4.57898950
4.08151628 0.76401030 4.58413817
13.78186479 7.96991394 4.56961719
9.63313473 5.55900902 4.56045493
8.24886784 3.15236439 4.56015569
6.86072690 5.57071915 4.53524093
11.02325335 3.14765474 4.56766894
8.23645383 7.98609743 4.55010385
1.31399301 0.76754491 4.58439586
5.46600040 7.97941639 4.55589399
9.62714244 0.76247492 4.58278897
6.84379675 3.96057709 6.81098401
5.45731442 1.54461753 6.89309135
4.05063214 3.97506014 6.87782721
8.23984769 1.54974657 6.87675402
5.47013037 6.39553492 6.79403744
15.16459114 8.76599078 6.88557869
13.76534995 6.37609315 6.84535882
12.39328590 8.76151253 6.88695868
2.69155574 1.55737288 6.89463113
12.39233793 3.95975251 6.88552872
11.01261124 1.55523673 6.89045397
9.66139056 3.95594521 6.82966122
9.62940568 8.77303543 6.88449242
8.27283991 6.40954270 6.80269855
6.85600679 8.77443351 6.88046546
11.01663078 6.36479195 6.88467283
8.20634840 3.83257708 9.25731297
8.02348360 5.31589849 8.88959892
5.55175305 4.75500889 9.41769535
4.63536785 5.99230677 9.36245016
7.51954585 4.48437576 9.05178546
4.61325683 5.01259095 9.39294648
8.77422875 3.86978812 11.23792335
6.62142329 5.11188015 11.74134470
7.41492839 3.90148846 11.78705373
--------------------------------------------------------------------------------------------------------
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 : 8992
total energy-change (2. order) : 0.4223817E+04 (-0.2538527E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.818047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742013
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403162.31907373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67320673
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00313024
eigenvalues EBANDS = 2466.11629070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.81741344 eV
energy without entropy = 4223.82054368 energy(sigma->0) = 4223.81845685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4328078E+04 (-0.3924886E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.818047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742013
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403162.31907373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67320673
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00348055
eigenvalues EBANDS = -1861.96817480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.26044127 eV
energy without entropy = -104.26392182 energy(sigma->0) = -104.26160145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3228859E+03 (-0.3014872E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.818047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742013
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403162.31907373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67320673
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01185004
eigenvalues EBANDS = -2184.86246906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.14636605 eV
energy without entropy = -427.15821609 energy(sigma->0) = -427.15031606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8486182E+01 (-0.8388658E+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 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.818047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742013
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403162.31907373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67320673
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01336483
eigenvalues EBANDS = -2193.35016560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.63254780 eV
energy without entropy = -435.64591262 energy(sigma->0) = -435.63700274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2884454E+00 (-0.2876670E+00)
number of electron 674.0000009 magnetization 69.8757039
augmentation part 188.3572254 magnetization 53.6002741
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.818047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99446E+01 rms(broyden)= 0.99442E+01
rms(prec ) = 0.10020E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742013
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403162.31907373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67320673
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01344530
eigenvalues EBANDS = -2193.63869151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.92099324 eV
energy without entropy = -435.93443854 energy(sigma->0) = -435.92547501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4723919E+02 (-0.1113516E+02)
number of electron 674.0000009 magnetization 67.1494912
augmentation part 199.3153842 magnetization 50.3314804
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.803139 electrons x Angstroem
Tr[quadrupol] -14383.403117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018870 eV
added-field ion interaction 9.132127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72692E+01 rms(broyden)= 0.72686E+01
rms(prec ) = 0.77832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76552713
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402321.20303372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07318641
PAW double counting = 52069.91165689 -50361.88693689
entropy T*S EENTRO = 0.01435416
eigenvalues EBANDS = -2911.19733035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68180022 eV
energy without entropy = -388.69615438 energy(sigma->0) = -388.68658494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11303
total energy-change (2. order) :-0.4026890E+03 (-0.4278048E+02)
number of electron 674.0000008 magnetization 65.6051052
augmentation part 181.7388719 magnetization 47.4714532
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.322233 electrons x Angstroem
Tr[quadrupol] -14390.978582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.169335 eV
added-field ion interaction -317.107387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14791E+02 rms(broyden)= 0.14791E+02
rms(prec ) = 0.19896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
1.0611 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1035.37554846
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403125.64635070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05024261
PAW double counting = 55992.43135398 -54317.48050998
entropy T*S EENTRO = -0.00743549
eigenvalues EBANDS = -2140.93441533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.37079029 eV
energy without entropy = -791.36335480 energy(sigma->0) = -791.36831179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10040
total energy-change (2. order) : 0.2935741E+03 (-0.1145206E+02)
number of electron 674.0000009 magnetization 62.7903940
augmentation part 195.9737865 magnetization 50.6197606
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.463786 electrons x Angstroem
Tr[quadrupol] -14398.762429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.177584 eV
added-field ion interaction 108.875379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91218E+01 rms(broyden)= 0.91214E+01
rms(prec ) = 0.10279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.3952 0.3258 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.35006549
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402855.60523442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09212954
PAW double counting = 57941.00839938 -56290.58375586
entropy T*S EENTRO = -0.01702121
eigenvalues EBANDS = -2519.88207965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.79672058 eV
energy without entropy = -497.77969937 energy(sigma->0) = -497.79104684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.7982802E+02 (-0.6617148E+01)
number of electron 674.0000009 magnetization 60.3416555
augmentation part 200.6644009 magnetization 49.0342012
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.224942 electrons x Angstroem
Tr[quadrupol] -14375.772672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction -7.926847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57051E+01 rms(broyden)= 0.57049E+01
rms(prec ) = 0.75487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
1.6823 0.6454 0.3802 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.72394401
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402229.25635343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82647367
PAW double counting = 60690.54749260 -59069.80560726
entropy T*S EENTRO = -0.01887392
eigenvalues EBANDS = -2924.82655611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.96870430 eV
energy without entropy = -417.94983037 energy(sigma->0) = -417.96241299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.2019344E+02 (-0.4114432E+01)
number of electron 674.0000009 magnetization 58.5497004
augmentation part 199.7583236 magnetization 44.1662890
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.547758 electrons x Angstroem
Tr[quadrupol] -14404.336901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.189895 eV
added-field ion interaction -89.781551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43762E+01 rms(broyden)= 0.43757E+01
rms(prec ) = 0.63856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
1.8095 0.6019 0.6019 0.3499 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.68082498
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402937.09609999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09008336
PAW double counting = 61145.73518939 -59517.55797320
entropy T*S EENTRO = -0.01939028
eigenvalues EBANDS = -2123.44867415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.77526373 eV
energy without entropy = -397.75587345 energy(sigma->0) = -397.76880030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) : 0.7001272E+01 (-0.2553474E+01)
number of electron 674.0000009 magnetization 56.8518752
augmentation part 199.2577916 magnetization 40.6427866
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.901796 electrons x Angstroem
Tr[quadrupol] -14418.152631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023791 eV
added-field ion interaction -42.541222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46532E+01 rms(broyden)= 0.46529E+01
rms(prec ) = 0.58488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
2.1047 0.7085 0.4433 0.4433 0.1269 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.08725742
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403191.97303389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.32501165
PAW double counting = 61586.93657124 -59959.95889797
entropy T*S EENTRO = -0.01082739
eigenvalues EBANDS = -1911.02084858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.77399137 eV
energy without entropy = -390.76316398 energy(sigma->0) = -390.77038224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9989
total energy-change (2. order) : 0.1582651E+02 (-0.7868557E+00)
number of electron 674.0000009 magnetization 55.8415013
augmentation part 200.3429985 magnetization 39.4459049
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.232873 electrons x Angstroem
Tr[quadrupol] -14410.910785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction -10.985542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30656E+01 rms(broyden)= 0.30649E+01
rms(prec ) = 0.39157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0789 0.5857 0.5857 0.4091 0.4091 0.1260 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.66514227
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -403007.96811375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.69396909
PAW double counting = 62296.52834042 -60678.53040012
entropy T*S EENTRO = 0.00267049
eigenvalues EBANDS = -2101.17986245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.94747790 eV
energy without entropy = -374.95014839 energy(sigma->0) = -374.94836807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.3839305E+00 (-0.3543195E+00)
number of electron 674.0000009 magnetization 55.2104937
augmentation part 200.7974512 magnetization 39.4030697
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.050857 electrons x Angstroem
Tr[quadrupol] -14405.411051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.943926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24643E+01 rms(broyden)= 0.24642E+01
rms(prec ) = 0.31505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
2.0837 0.4794 0.4794 0.5323 0.4522 0.4013 0.1262 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59612106
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402873.76540882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43611612
PAW double counting = 62212.05221698 -60594.26343829
entropy T*S EENTRO = -0.00192800
eigenvalues EBANDS = -2245.45800264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.56354745 eV
energy without entropy = -374.56161945 energy(sigma->0) = -374.56290478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) : 0.1720084E+01 (-0.1350726E+00)
number of electron 674.0000009 magnetization 53.8474873
augmentation part 200.9267229 magnetization 37.9420051
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.115383 electrons x Angstroem
Tr[quadrupol] -14402.319495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 5.098821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16417E+01 rms(broyden)= 0.16416E+01
rms(prec ) = 0.20000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.1097 0.6790 0.6790 0.5342 0.4676 0.4676 0.1262 0.2439 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75070288
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402809.04613448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.12445796
PAW double counting = 62202.07504137 -60584.30612821
entropy T*S EENTRO = -0.01267933
eigenvalues EBANDS = -2310.26949997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.84346364 eV
energy without entropy = -372.83078431 energy(sigma->0) = -372.83923719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.3011862E+01 (-0.1407443E+00)
number of electron 674.0000009 magnetization 52.1365083
augmentation part 201.0486982 magnetization 36.5795415
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.253451 electrons x Angstroem
Tr[quadrupol] -14396.438521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001879 eV
added-field ion interaction 8.175268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11807E+01 rms(broyden)= 0.11807E+01
rms(prec ) = 0.12300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
2.1039 0.8743 0.8743 0.5435 0.5435 0.3559 0.3559 0.1262 0.2498 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82565954
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402696.93129852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.87030972
PAW double counting = 62249.80478994 -60632.50125546
entropy T*S EENTRO = -0.00869532
eigenvalues EBANDS = -2424.75561217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85532613 eV
energy without entropy = -375.84663081 energy(sigma->0) = -375.85242769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.4889603E+01 (-0.1043841E+00)
number of electron 674.0000009 magnetization 49.1808561
augmentation part 201.0943324 magnetization 33.6398614
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.398823 electrons x Angstroem
Tr[quadrupol] -14393.668821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004653 eV
added-field ion interaction 24.763718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12236E+01 rms(broyden)= 0.12236E+01
rms(prec ) = 0.14359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.0119 1.1158 1.1158 0.6346 0.6346 0.3909 0.3909 0.1262 0.3236 0.2591
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.41133517
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402635.82664829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.76027906
PAW double counting = 62234.17698096 -60616.06717508
entropy T*S EENTRO = -0.00757766
eigenvalues EBANDS = -2505.03289912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.74492882 eV
energy without entropy = -380.73735116 energy(sigma->0) = -380.74240293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.6363677E+01 (-0.2180517E+00)
number of electron 674.0000009 magnetization 46.6271186
augmentation part 200.7385472 magnetization 31.9821579
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.550871 electrons x Angstroem
Tr[quadrupol] -14393.328295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008878 eV
added-field ion interaction 39.135406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10774E+01 rms(broyden)= 0.10773E+01
rms(prec ) = 0.11987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
1.7556 1.7556 0.9861 0.6732 0.6732 0.6138 0.3770 0.3770 0.1262 0.2629
0.2323 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.77879913
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402635.78375073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10222435
PAW double counting = 62142.41278344 -60521.49192550
entropy T*S EENTRO = -0.00020951
eigenvalues EBANDS = -2524.96730357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.10860626 eV
energy without entropy = -387.10839674 energy(sigma->0) = -387.10853642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.3647872E+01 (-0.1180890E+00)
number of electron 674.0000009 magnetization 44.7557598
augmentation part 200.5428295 magnetization 30.5041811
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.686026 electrons x Angstroem
Tr[quadrupol] -14393.111490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013768 eV
added-field ion interaction 48.737165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71873E+00 rms(broyden)= 0.71871E+00
rms(prec ) = 0.75731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
1.9500 1.9500 0.8078 0.8078 0.6625 0.6625 0.3927 0.3927 0.1262 0.3317
0.2437 0.2437 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.37566766
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402638.44500728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.70166057
PAW double counting = 62110.17473157 -60487.95160504
entropy T*S EENTRO = -0.00837997
eigenvalues EBANDS = -2534.44432191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.75647826 eV
energy without entropy = -390.74809830 energy(sigma->0) = -390.75368494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.2955018E+01 (-0.4208776E-01)
number of electron 674.0000009 magnetization 42.4154841
augmentation part 200.5249144 magnetization 28.6894506
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.728580 electrons x Angstroem
Tr[quadrupol] -14392.356522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015529 eV
added-field ion interaction 51.760382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69237E+00 rms(broyden)= 0.69237E+00
rms(prec ) = 0.77000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
2.0817 2.0817 0.6985 0.6985 0.7771 0.7771 0.5661 0.4276 0.4276 0.1262
0.3071 0.2554 0.2250 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.39712356
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402624.82731896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.48120413
PAW double counting = 62123.80947189 -60501.72402962
entropy T*S EENTRO = -0.01181099
eigenvalues EBANDS = -2551.67691216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.71149601 eV
energy without entropy = -393.69968502 energy(sigma->0) = -393.70755901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) :-0.2994557E+01 (-0.6608433E-01)
number of electron 674.0000009 magnetization 38.9009535
augmentation part 200.5103610 magnetization 26.0230666
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.723998 electrons x Angstroem
Tr[quadrupol] -14391.960294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015335 eV
added-field ion interaction 51.434856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75254E+00 rms(broyden)= 0.75253E+00
rms(prec ) = 0.87883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.2689 2.2689 1.0099 1.0099 0.6719 0.6719 0.6781 0.3999 0.3999 0.3606
0.1262 0.1855 0.2672 0.2429 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.07179215
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402618.82032882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.38837288
PAW double counting = 62115.96036668 -60493.96134759
entropy T*S EENTRO = -0.01402369
eigenvalues EBANDS = -2558.17166027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.70605254 eV
energy without entropy = -396.69202885 energy(sigma->0) = -396.70137797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12035
total energy-change (2. order) :-0.3248536E+01 (-0.1163525E+00)
number of electron 674.0000009 magnetization 35.2806796
augmentation part 200.4602125 magnetization 23.6772849
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.695261 electrons x Angstroem
Tr[quadrupol] -14392.023345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014141 eV
added-field ion interaction 43.170115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71609E+00 rms(broyden)= 0.71608E+00
rms(prec ) = 0.83844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.4859 2.4859 1.1842 1.1842 0.6526 0.6526 0.5904 0.5904 0.3939 0.3939
0.1262 0.3139 0.2457 0.2391 0.1854 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.80824450
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402629.90578260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.10312397
PAW double counting = 62069.38183428 -60447.11426190
entropy T*S EENTRO = -0.01801563
eigenvalues EBANDS = -2540.05050725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.95458850 eV
energy without entropy = -399.93657287 energy(sigma->0) = -399.94858329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12150
total energy-change (2. order) :-0.2933674E+01 (-0.1094804E+00)
number of electron 674.0000009 magnetization 29.3716865
augmentation part 200.3302973 magnetization 19.0600951
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.597383 electrons x Angstroem
Tr[quadrupol] -14392.740252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010440 eV
added-field ion interaction 26.398497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58427E+00 rms(broyden)= 0.58426E+00
rms(prec ) = 0.67412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
3.9878 2.3434 1.3545 1.3545 0.6600 0.6600 0.7160 0.7160 0.4017 0.4017
0.3884 0.1262 0.2937 0.2540 0.2296 0.1857 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.04032823
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402658.39295319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.90802842
PAW double counting = 61997.51717176 -60374.70263478
entropy T*S EENTRO = -0.01533701
eigenvalues EBANDS = -2496.08364249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.88826290 eV
energy without entropy = -402.87292590 energy(sigma->0) = -402.88315057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13072
total energy-change (2. order) :-0.4417267E+01 (-0.2137109E+00)
number of electron 674.0000009 magnetization 25.7370472
augmentation part 200.0984808 magnetization 17.7417735
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.318518 electrons x Angstroem
Tr[quadrupol] -14395.256359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002968 eV
added-field ion interaction 14.075383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66202E+00 rms(broyden)= 0.66200E+00
rms(prec ) = 0.78663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
4.8334 2.3976 1.4112 1.4112 0.6674 0.6674 0.7072 0.7072 0.4668 0.4008
0.4008 0.1262 0.3002 0.2666 0.2332 0.2332 0.1855 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.72468565
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402712.67711171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.59655474
PAW double counting = 61883.68621620 -60260.24452075
entropy T*S EENTRO = -0.02316483
eigenvalues EBANDS = -2431.20896500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.30552955 eV
energy without entropy = -407.28236471 energy(sigma->0) = -407.29780794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12000
total energy-change (2. order) :-0.2046940E+01 (-0.7667664E-01)
number of electron 674.0000009 magnetization 24.8594877
augmentation part 199.9660092 magnetization 18.5419745
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.084950 electrons x Angstroem
Tr[quadrupol] -14397.332822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 3.247036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67211E+00 rms(broyden)= 0.67210E+00
rms(prec ) = 0.81506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
4.8351 2.3984 1.4115 1.4115 0.6674 0.6674 0.7069 0.7069 0.4670 0.4008
0.4008 0.1262 0.3001 0.2667 0.2331 0.2331 0.1855 0.1986 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89909590
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402753.57049280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99493975
PAW double counting = 61800.17161584 -60176.36992586
entropy T*S EENTRO = -0.02134109
eigenvalues EBANDS = -2380.29713697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35246909 eV
energy without entropy = -409.33112800 energy(sigma->0) = -409.34535539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.2233325E+00 (-0.7044426E-02)
number of electron 674.0000009 magnetization 24.4631348
augmentation part 199.9419071 magnetization 18.5298294
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.055591 electrons x Angstroem
Tr[quadrupol] -14398.170016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 4.446906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62227E+00 rms(broyden)= 0.62227E+00
rms(prec ) = 0.74438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
4.8366 2.3991 1.4120 1.4120 0.6674 0.6674 0.7066 0.7066 0.4658 0.4008
0.4008 0.1262 0.3000 0.2663 0.2330 0.2330 0.1855 0.1985 0.0606 0.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09908676
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402766.05109874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80875629
PAW double counting = 61775.81980849 -60151.92970424
entropy T*S EENTRO = -0.02150799
eigenvalues EBANDS = -2369.14191830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57580157 eV
energy without entropy = -409.55429358 energy(sigma->0) = -409.56863224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.2668331E+00 (-0.2494731E-02)
number of electron 674.0000009 magnetization 22.8338166
augmentation part 199.9356921 magnetization 17.0964294
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.054409 electrons x Angstroem
Tr[quadrupol] -14398.529739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 5.488760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60698E+00 rms(broyden)= 0.60698E+00
rms(prec ) = 0.71858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
4.8736 2.3964 1.4175 1.4175 0.6650 0.6650 0.7134 0.7134 0.4176 0.4176
0.4008 0.4008 0.4471 0.1262 0.3018 0.2660 0.2351 0.2351 0.1855 0.1987
0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14094472
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402771.04933850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55039945
PAW double counting = 61766.57590257 -60142.67879499
entropy T*S EENTRO = -0.02142623
eigenvalues EBANDS = -2365.20109785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84263469 eV
energy without entropy = -409.82120846 energy(sigma->0) = -409.83549261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.7855099E+00 (-0.8938907E-02)
number of electron 674.0000009 magnetization 21.9822441
augmentation part 199.9222211 magnetization 17.0563617
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.097344 electrons x Angstroem
Tr[quadrupol] -14399.067658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -6.625123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71625E+00 rms(broyden)= 0.71625E+00
rms(prec ) = 0.88584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
4.8430 2.3906 1.4128 1.4128 0.6655 0.6655 0.7142 0.7142 0.4032 0.3677
0.3677 0.4009 0.4009 0.4397 0.1262 0.3027 0.2641 0.2354 0.2354 0.1856
0.1983 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02687103
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402784.17726933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94323229
PAW double counting = 61739.15320318 -60115.34063744
entropy T*S EENTRO = -0.01311923
eigenvalues EBANDS = -2340.06120127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62814461 eV
energy without entropy = -410.61502538 energy(sigma->0) = -410.62377153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) : 0.2388842E+00 (-0.2380900E-02)
number of electron 674.0000009 magnetization 19.8596403
augmentation part 199.9126893 magnetization 15.2962060
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.166392 electrons x Angstroem
Tr[quadrupol] -14399.677546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000810 eV
added-field ion interaction -7.352926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72580E+00 rms(broyden)= 0.72580E+00
rms(prec ) = 0.90505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
5.2172 2.3645 1.6145 1.6145 1.4098 1.4098 0.6674 0.6674 0.7236 0.7236
0.4773 0.4773 0.3960 0.3960 0.3670 0.1262 0.3108 0.2523 0.2455 0.2306
0.1857 0.1973 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29853458
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402791.33493991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23361404
PAW double counting = 61724.73303982 -60100.91186077
entropy T*S EENTRO = -0.00947745
eigenvalues EBANDS = -2332.23894684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38926039 eV
energy without entropy = -410.37978293 energy(sigma->0) = -410.38610124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12525
total energy-change (2. order) :-0.3677329E+00 (-0.8786626E-02)
number of electron 674.0000009 magnetization 19.9384417
augmentation part 199.5289956 magnetization 15.5367214
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.237533 electrons x Angstroem
Tr[quadrupol] -14401.308988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction -6.244410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84390E+00 rms(broyden)= 0.84294E+00
rms(prec ) = 0.99605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
5.2121 2.3692 1.6354 1.6354 1.4072 1.4072 0.6674 0.6674 0.7221 0.7221
0.4795 0.4795 0.3961 0.3961 0.3670 0.1262 0.3106 0.2525 0.2454 0.2306
0.1857 0.1973 0.1687 0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40621041
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402810.53242994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86170385
PAW double counting = 61697.74541133 -60073.85657402
entropy T*S EENTRO = -0.00545720
eigenvalues EBANDS = -2314.21663387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75699330 eV
energy without entropy = -410.75153610 energy(sigma->0) = -410.75517423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) : 0.1260015E+00 (-0.1904864E-02)
number of electron 674.0000009 magnetization 17.5637127
augmentation part 199.8763339 magnetization 13.8845711
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.196720 electrons x Angstroem
Tr[quadrupol] -14400.882403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction -4.584562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63284E+00 rms(broyden)= 0.63217E+00
rms(prec ) = 0.74524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
5.2542 2.3344 2.1383 2.1383 1.3878 1.3878 0.6672 0.6672 0.7492 0.7492
0.5040 0.5040 0.3953 0.3953 0.3572 0.3128 0.1262 0.2532 0.2462 0.2308
0.1856 0.1975 0.1689 0.1085 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06657678
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402800.69654114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94188463
PAW double counting = 61690.08575296 -60066.13777515
entropy T*S EENTRO = -0.01085420
eigenvalues EBANDS = -2325.72081178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63099176 eV
energy without entropy = -410.62013756 energy(sigma->0) = -410.62737369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13599
total energy-change (2. order) :-0.9156206E+00 (-0.7679935E-02)
number of electron 674.0000009 magnetization 15.8893959
augmentation part 199.8984999 magnetization 13.2497148
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.218788 electrons x Angstroem
Tr[quadrupol] -14402.010945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction -5.098841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54338E+00 rms(broyden)= 0.54330E+00
rms(prec ) = 0.60342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
5.3127 2.3249 2.3249 2.3249 1.3837 1.3837 0.7545 0.7545 0.6673 0.6673
0.4960 0.4960 0.3945 0.3945 0.3677 0.3106 0.1262 0.2056 0.2056 0.2548
0.2441 0.2312 0.1974 0.1856 0.1687 0.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55202936
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402811.62163051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98938588
PAW double counting = 61675.54917599 -60051.65352095
entropy T*S EENTRO = 0.00313370
eigenvalues EBANDS = -2314.20596196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54661234 eV
energy without entropy = -411.54974604 energy(sigma->0) = -411.54765691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.7375779E+00 (-0.3236841E-02)
number of electron 674.0000009 magnetization 7.2753597
augmentation part 199.9136219 magnetization 5.0854534
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.243449 electrons x Angstroem
Tr[quadrupol] -14402.523164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001734 eV
added-field ion interaction -5.673581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51373E+00 rms(broyden)= 0.51372E+00
rms(prec ) = 0.57745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
9.7116 2.8072 2.8072 2.1940 1.4238 1.4238 0.9410 0.9410 0.6639 0.6639
0.7015 0.5673 0.5673 0.3963 0.3963 0.3489 0.3489 0.1262 0.3022 0.2502
0.2452 0.2302 0.1972 0.1857 0.1764 0.1688 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97695649
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402814.04264050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26416483
PAW double counting = 61666.32886873 -60042.50745939
entropy T*S EENTRO = 0.01217645
eigenvalues EBANDS = -2311.15703302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28419026 eV
energy without entropy = -412.29636671 energy(sigma->0) = -412.28824908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16247
total energy-change (2. order) :-0.1861078E+01 (-0.5098070E-01)
number of electron 674.0000009 magnetization 9.2645315
augmentation part 199.2345011 magnetization 8.5506628
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.548074 electrons x Angstroem
Tr[quadrupol] -14405.740483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008788 eV
added-field ion interaction -11.137613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95049E+00 rms(broyden)= 0.94872E+00
rms(prec ) = 0.12147E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
10.0271 2.8336 2.8336 2.2786 1.3954 1.3954 0.9639 0.9639 0.7984 0.6636
0.6636 0.5520 0.5520 0.3969 0.3969 0.3602 0.3602 0.2989 0.1262 0.2547
0.2426 0.2308 0.1857 0.2074 0.1970 0.1683 0.1553 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.50587065
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402845.56238955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95163013
PAW double counting = 61625.05392283 -60001.73368366
entropy T*S EENTRO = 0.02764549
eigenvalues EBANDS = -2274.22904069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14526866 eV
energy without entropy = -414.17291416 energy(sigma->0) = -414.15448383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14696
total energy-change (2. order) : 0.1186106E+01 (-0.1562774E-01)
number of electron 674.0000009 magnetization 5.3492815
augmentation part 200.0506392 magnetization 4.0500411
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.362333 electrons x Angstroem
Tr[quadrupol] -14402.614797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003841 eV
added-field ion interaction -23.578998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57355E+00 rms(broyden)= 0.57165E+00
rms(prec ) = 0.72694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
14.2784 3.0003 3.0003 2.0270 1.5258 1.5258 0.9643 0.9643 0.6633 0.6633
0.7077 0.5722 0.5722 0.5247 0.3967 0.3967 0.3496 0.3496 0.1262 0.2746
0.2746 0.2408 0.2408 0.2293 0.1857 0.1972 0.1690 0.1653 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.06943243
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402796.15790096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98460793
PAW double counting = 61601.30142405 -59977.80174850
entropy T*S EENTRO = 0.00825465
eigenvalues EBANDS = -2311.20400820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95916247 eV
energy without entropy = -412.96741711 energy(sigma->0) = -412.96191401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14609
total energy-change (2. order) :-0.5716116E+00 (-0.1219393E-01)
number of electron 674.0000009 magnetization 3.6792633
augmentation part 200.0222100 magnetization 3.1001744
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.459167 electrons x Angstroem
Tr[quadrupol] -14405.372094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006168 eV
added-field ion interaction -20.290731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31896E+00 rms(broyden)= 0.31883E+00
rms(prec ) = 0.37218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
16.9952 2.9085 2.9085 1.9280 1.6827 1.6827 1.0379 1.0379 0.6641 0.6641
0.7113 0.7113 0.5600 0.5600 0.4546 0.3964 0.3964 0.3203 0.3203 0.1262
0.2671 0.2671 0.2465 0.2465 0.2291 0.1857 0.1971 0.1687 0.1671 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.35537189
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402826.80745319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20876164
PAW double counting = 61668.40963446 -60045.72631815
entropy T*S EENTRO = 0.00145903
eigenvalues EBANDS = -2282.81300593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53077410 eV
energy without entropy = -413.53223313 energy(sigma->0) = -413.53126044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13725
total energy-change (2. order) :-0.1259564E+01 (-0.6450036E-02)
number of electron 674.0000009 magnetization 2.5156679
augmentation part 200.0237023 magnetization 2.2394550
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.508203 electrons x Angstroem
Tr[quadrupol] -14407.062242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007556 eV
added-field ion interaction -16.392521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29360E+00 rms(broyden)= 0.29358E+00
rms(prec ) = 0.31795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
18.5305 2.8321 2.8321 1.8598 1.8301 1.8301 1.0886 1.0886 0.7728 0.7728
0.6646 0.6646 0.5440 0.5440 0.4911 0.3956 0.3956 0.3219 0.3219 0.1262
0.2694 0.2694 0.2469 0.2469 0.2292 0.1857 0.1970 0.1963 0.1693 0.1664
0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.25219452
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402840.32429293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88932029
PAW double counting = 61682.45341175 -60060.12686876
entropy T*S EENTRO = 0.00404486
eigenvalues EBANDS = -2272.77892428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79033840 eV
energy without entropy = -414.79438326 energy(sigma->0) = -414.79168669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13016
total energy-change (2. order) :-0.6921377E+00 (-0.4530839E-02)
number of electron 674.0000009 magnetization 1.6795519
augmentation part 200.0467539 magnetization 1.5923549
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.540514 electrons x Angstroem
Tr[quadrupol] -14407.423833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008547 eV
added-field ion interaction -31.948865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23986E+00 rms(broyden)= 0.23986E+00
rms(prec ) = 0.30391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
19.5372 2.8218 2.8218 1.9907 1.9907 1.7639 1.1241 1.1241 0.8356 0.8356
0.6642 0.6642 0.5997 0.5303 0.5303 0.3968 0.3968 0.3915 0.3226 0.3226
0.2823 0.2823 0.1262 0.2454 0.2454 0.2292 0.1971 0.1857 0.1681 0.1677
0.1677 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.69485846
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402845.16527281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13021848
PAW double counting = 61679.97262166 -60057.89761622
entropy T*S EENTRO = 0.00172934
eigenvalues EBANDS = -2252.05979117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48247610 eV
energy without entropy = -415.48420544 energy(sigma->0) = -415.48305255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12300
total energy-change (2. order) :-0.2220860E+00 (-0.3503833E-02)
number of electron 674.0000009 magnetization 2.1593617
augmentation part 200.0598647 magnetization 2.2386048
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.596215 electrons x Angstroem
Tr[quadrupol] -14407.479039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010399 eV
added-field ion interaction -44.135675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23878E+00 rms(broyden)= 0.23878E+00
rms(prec ) = 0.30666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
19.4348 3.0434 3.0434 2.0830 2.0830 1.6713 1.1596 1.1596 0.8740 0.8740
0.6634 0.6634 0.6604 0.5924 0.5924 0.4659 0.3968 0.3968 0.3568 0.3209
0.3209 0.1262 0.2686 0.2686 0.2467 0.2467 0.2294 0.1971 0.1857 0.1681
0.1681 0.1640 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.50619706
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402850.11980766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83569585
PAW double counting = 61673.08813635 -60051.17635008
entropy T*S EENTRO = 0.00217042
eigenvalues EBANDS = -2234.68138014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70456206 eV
energy without entropy = -415.70673248 energy(sigma->0) = -415.70528553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12339
total energy-change (2. order) :-0.2735982E+00 (-0.4089977E-02)
number of electron 674.0000009 magnetization 2.6296132
augmentation part 200.0680919 magnetization 2.5712236
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.628700 electrons x Angstroem
Tr[quadrupol] -14406.990784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011563 eV
added-field ion interaction -50.291974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18709E+00 rms(broyden)= 0.18709E+00
rms(prec ) = 0.22591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
19.9286 3.2182 3.2182 2.1629 2.1629 1.4867 1.2672 1.2672 0.8934 0.8934
0.6637 0.6637 0.6520 0.6520 0.6189 0.6189 0.3962 0.3962 0.4330 0.3240
0.3240 0.1262 0.2722 0.2722 0.2630 0.2472 0.2472 0.2295 0.1971 0.1857
0.1680 0.1680 0.1632 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.34873304
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402843.59262975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48882626
PAW double counting = 61682.27711308 -60060.51379271
entropy T*S EENTRO = 0.00493959
eigenvalues EBANDS = -2234.83212590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97816024 eV
energy without entropy = -415.98309984 energy(sigma->0) = -415.97980677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.2480038E+00 (-0.2379823E-02)
number of electron 674.0000009 magnetization 1.9135498
augmentation part 200.0765131 magnetization 1.6963440
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.622063 electrons x Angstroem
Tr[quadrupol] -14406.391096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011321 eV
added-field ion interaction -49.761088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16898E+00 rms(broyden)= 0.16898E+00
rms(prec ) = 0.19680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
20.8039 3.1199 3.1199 2.2409 2.2409 1.3884 1.3884 1.3487 0.9452 0.9452
0.6643 0.6643 0.6845 0.6845 0.5329 0.5329 0.5420 0.3962 0.3962 0.3700
0.1262 0.3085 0.3085 0.2774 0.2774 0.2468 0.2468 0.2466 0.2295 0.1971
0.1857 0.1680 0.1680 0.1630 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.87986279
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402826.12893558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16562767
PAW double counting = 61695.88536297 -60074.22175229
entropy T*S EENTRO = 0.00364889
eigenvalues EBANDS = -2252.65075460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22616400 eV
energy without entropy = -416.22981289 energy(sigma->0) = -416.22738030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.8450422E-01 (-0.5636244E-03)
number of electron 674.0000009 magnetization 1.2621932
augmentation part 200.0994242 magnetization 1.1773121
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.606626 electrons x Angstroem
Tr[quadrupol] -14406.210330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010766 eV
added-field ion interaction -48.526184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16007E+00 rms(broyden)= 0.16007E+00
rms(prec ) = 0.19672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
21.6553 2.9880 2.9880 2.3918 2.3918 1.4997 1.4997 1.2279 1.0187 1.0187
0.6646 0.6646 0.7094 0.7094 0.5965 0.5636 0.5636 0.3968 0.3968 0.4187
0.3189 0.3189 0.1262 0.3013 0.2764 0.2764 0.2465 0.2465 0.2305 0.2283
0.1971 0.1857 0.0720 0.1681 0.1681 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.11532134
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402813.49065028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00765089
PAW double counting = 61696.10417400 -60074.51961696
entropy T*S EENTRO = 0.00134678
eigenvalues EBANDS = -2266.36967012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31066822 eV
energy without entropy = -416.31201500 energy(sigma->0) = -416.31111715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.1347185E-01 (-0.6895624E-03)
number of electron 674.0000009 magnetization 0.7727907
augmentation part 200.1342709 magnetization 0.8122016
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.591232 electrons x Angstroem
Tr[quadrupol] -14405.849860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010226 eV
added-field ion interaction -47.294803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14304E+00 rms(broyden)= 0.14304E+00
rms(prec ) = 0.17424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
22.0931 2.9354 2.9354 2.5462 2.5462 1.5537 1.5537 1.0722 1.0722 1.1473
0.6641 0.6641 0.7408 0.7408 0.5839 0.5839 0.6182 0.3967 0.3967 0.4401
0.3414 0.3224 0.3224 0.2781 0.2781 0.1262 0.2460 0.2460 0.2438 0.2294
0.0720 0.1971 0.1857 0.1627 0.1681 0.1681 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.34724192
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402797.73193134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89707062
PAW double counting = 61696.51052153 -60075.04228517
entropy T*S EENTRO = 0.00175316
eigenvalues EBANDS = -2283.14728694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32414007 eV
energy without entropy = -416.32589323 energy(sigma->0) = -416.32472445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.7413737E-01 (-0.8975213E-03)
number of electron 674.0000009 magnetization 0.9625044
augmentation part 200.1686890 magnetization 1.0743850
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.595020 electrons x Angstroem
Tr[quadrupol] -14405.992686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010358 eV
added-field ion interaction -31.620010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89926E-01 rms(broyden)= 0.89924E-01
rms(prec ) = 0.99497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
22.0029 2.9466 2.9466 2.5803 2.5803 1.5231 1.5231 1.1599 1.0710 1.0710
0.8214 0.8214 0.6635 0.6635 0.5866 0.5866 0.5898 0.4717 0.4717 0.3964
0.3964 0.1262 0.3322 0.3119 0.3119 0.2789 0.2789 0.2464 0.2464 0.2420
0.2296 0.1971 0.1857 0.0720 0.1629 0.1681 0.1681 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.02190349
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402776.96104940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69811555
PAW double counting = 61699.78426308 -60078.45427941
entropy T*S EENTRO = 0.00116258
eigenvalues EBANDS = -2319.32916948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39827744 eV
energy without entropy = -416.39944002 energy(sigma->0) = -416.39866496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.1855498E+00 (-0.3747765E-03)
number of electron 674.0000009 magnetization 1.1464807
augmentation part 200.1692957 magnetization 1.1889646
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.559424 electrons x Angstroem
Tr[quadrupol] -14405.234286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009155 eV
added-field ion interaction -34.735718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79911E-01 rms(broyden)= 0.79911E-01
rms(prec ) = 0.90981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
22.0753 2.9289 2.9289 2.6279 2.6279 1.5373 1.5373 1.2466 1.1875 1.1875
0.9803 0.9803 0.6639 0.6639 0.6033 0.6033 0.5855 0.5855 0.5490 0.3965
0.3965 0.4186 0.1262 0.3193 0.3193 0.3136 0.2777 0.2777 0.2464 0.2464
0.2392 0.2295 0.0720 0.1971 0.1857 0.1628 0.1682 0.1682 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.90739711
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402764.57420909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45461448
PAW double counting = 61706.15174586 -60084.85910934
entropy T*S EENTRO = 0.00083898
eigenvalues EBANDS = -2328.50588141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58382726 eV
energy without entropy = -416.58466624 energy(sigma->0) = -416.58410692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.9194179E-01 (-0.7089877E-03)
number of electron 674.0000009 magnetization 1.0044708
augmentation part 200.1725412 magnetization 0.9585246
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.507128 electrons x Angstroem
Tr[quadrupol] -14404.569723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007524 eV
added-field ion interaction -22.410131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59916E-01 rms(broyden)= 0.59915E-01
rms(prec ) = 0.66122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
22.2278 2.9167 2.9167 2.7484 2.5104 1.6337 1.6337 1.3781 1.3781 1.2183
0.9955 0.9955 0.6641 0.6641 0.6537 0.6537 0.5891 0.5891 0.5775 0.3966
0.3966 0.4464 0.3923 0.3217 0.3217 0.1262 0.3046 0.2770 0.2770 0.2463
0.2463 0.2395 0.2295 0.0720 0.1971 0.1857 0.1628 0.1681 0.1681 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.23461656
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402739.56648161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25485464
PAW double counting = 61711.18101963 -60089.91073347
entropy T*S EENTRO = 0.00045814
eigenvalues EBANDS = -2365.71027909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67576905 eV
energy without entropy = -416.67622719 energy(sigma->0) = -416.67592177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.5890125E-01 (-0.3098252E-03)
number of electron 674.0000009 magnetization 1.0049509
augmentation part 200.1864834 magnetization 0.9612085
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.461897 electrons x Angstroem
Tr[quadrupol] -14403.909260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006242 eV
added-field ion interaction -16.277007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44858E-01 rms(broyden)= 0.44857E-01
rms(prec ) = 0.48867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
22.1861 3.3626 2.9200 2.9200 2.1346 2.0443 2.0443 1.4976 1.4976 1.0430
1.0430 0.9677 0.6640 0.6640 0.7176 0.7176 0.5976 0.5976 0.5965 0.5965
0.4484 0.3965 0.3965 0.1262 0.3313 0.3183 0.3183 0.3033 0.2775 0.2775
0.2464 0.2464 0.2295 0.2392 0.0720 0.1971 0.1857 0.1628 0.1681 0.1681
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.36902273
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402719.84894569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11624234
PAW double counting = 61710.28319798 -60089.03412021
entropy T*S EENTRO = 0.00042954
eigenvalues EBANDS = -2391.46127314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73467030 eV
energy without entropy = -416.73509984 energy(sigma->0) = -416.73481348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11771
total energy-change (2. order) :-0.5285832E-01 (-0.5025058E-03)
number of electron 674.0000009 magnetization 0.8612413
augmentation part 200.2049748 magnetization 0.7761896
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.403059 electrons x Angstroem
Tr[quadrupol] -14402.468905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004753 eV
added-field ion interaction -16.608709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44794E-01 rms(broyden)= 0.44792E-01
rms(prec ) = 0.51230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
22.1683 4.1870 2.9346 2.9346 2.4342 2.4342 2.0216 1.3916 1.3916 1.0622
1.0622 0.9076 0.9076 0.6640 0.6640 0.7269 0.7269 0.5903 0.5903 0.5769
0.4955 0.3965 0.3965 0.3801 0.1262 0.3184 0.3184 0.3103 0.2771 0.2771
0.2796 0.2464 0.2464 0.2295 0.2392 0.0720 0.1971 0.1857 0.1628 0.1681
0.1681 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.03880952
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402692.09904114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96961397
PAW double counting = 61714.90263503 -60093.71587031
entropy T*S EENTRO = 0.00040255
eigenvalues EBANDS = -2418.72485438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78752862 eV
energy without entropy = -416.78793117 energy(sigma->0) = -416.78766280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11654
total energy-change (2. order) : 0.1115008E-01 (-0.4631162E-03)
number of electron 674.0000009 magnetization 0.5459367
augmentation part 200.2148299 magnetization 0.4456519
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.339461 electrons x Angstroem
Tr[quadrupol] -14401.290269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003371 eV
added-field ion interaction -9.936782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54915E-01 rms(broyden)= 0.54914E-01
rms(prec ) = 0.68316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
22.2471 5.2553 2.9496 2.9496 2.5926 2.5926 2.2190 1.3450 1.3450 1.0974
1.0974 0.9882 0.9882 0.6640 0.6640 0.7716 0.7716 0.5846 0.5846 0.5821
0.5821 0.3965 0.3965 0.4407 0.1262 0.3541 0.3186 0.3186 0.3065 0.2774
0.2774 0.2619 0.2464 0.2464 0.2295 0.2391 0.0720 0.1971 0.1857 0.1628
0.1681 0.1681 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71211784
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402664.08818903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89879637
PAW double counting = 61721.66763109 -60100.53073845
entropy T*S EENTRO = 0.00021426
eigenvalues EBANDS = -2453.27698675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77637853 eV
energy without entropy = -416.77659279 energy(sigma->0) = -416.77644995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.8612707E-01 (-0.2405501E-03)
number of electron 674.0000009 magnetization 0.2054161
augmentation part 200.2157390 magnetization 0.1511559
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.312815 electrons x Angstroem
Tr[quadrupol] -14400.733880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002863 eV
added-field ion interaction -8.223463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39076E-01 rms(broyden)= 0.39075E-01
rms(prec ) = 0.44223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
22.4470 7.1719 2.9562 2.9562 2.5883 2.5883 2.3070 1.4722 1.4722 1.1401
1.1401 1.0077 1.0077 0.6640 0.6640 0.7808 0.7808 0.5865 0.5865 0.5994
0.5994 0.4924 0.3965 0.3965 0.3952 0.3340 0.3197 0.3197 0.1262 0.3050
0.2772 0.2772 0.2585 0.2464 0.2464 0.2295 0.2390 0.0720 0.1971 0.1857
0.1628 0.1681 0.1681 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42594526
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402652.82926091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79639465
PAW double counting = 61725.11785048 -60103.98982604
entropy T*S EENTRO = 0.00016508
eigenvalues EBANDS = -2466.22455026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86250560 eV
energy without entropy = -416.86267069 energy(sigma->0) = -416.86256063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) :-0.1371434E+00 (-0.5064270E-03)
number of electron 674.0000009 magnetization -0.0833327
augmentation part 200.2179097 magnetization -0.0831655
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.303354 electrons x Angstroem
Tr[quadrupol] -14400.414812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002692 eV
added-field ion interaction -7.069664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29840E-01 rms(broyden)= 0.29840E-01
rms(prec ) = 0.31979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
22.9123 4.9761 3.0049 3.0049 2.5967 2.5967 1.6703 1.6703 0.8890 0.8890
0.9362 0.9362 0.7258 0.7258 0.6242 0.6242 0.5507 0.5507 0.4942 0.0745
0.4155 0.3999 0.1185 0.3608 0.3157 0.3048 0.3048 0.2977 0.2713 0.2713
0.2471 0.2471 0.2340 0.2370 0.1718 0.1643 0.1643 0.1676 0.1861 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57991467
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402645.75569779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65101426
PAW double counting = 61726.98325075 -60105.87149387
entropy T*S EENTRO = 0.00010797
eigenvalues EBANDS = -2474.42752113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99964900 eV
energy without entropy = -416.99975697 energy(sigma->0) = -416.99968499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12424
total energy-change (2. order) : 0.1060575E-01 (-0.5050277E-03)
number of electron 674.0000009 magnetization 0.0822296
augmentation part 200.2013390 magnetization 0.1552381
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.363008 electrons x Angstroem
Tr[quadrupol] -14401.215986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003855 eV
added-field ion interaction -8.459900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23456E-01 rms(broyden)= 0.23454E-01
rms(prec ) = 0.26257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
22.6572 6.0117 2.9859 2.9859 2.7330 1.7973 1.7973 1.8226 1.3501 1.0348
0.8869 0.8869 0.7651 0.7651 0.6286 0.6286 0.5522 0.5522 0.4592 0.4592
0.0747 0.4148 0.3639 0.1255 0.3472 0.3084 0.3084 0.2968 0.2968 0.2707
0.2707 0.2479 0.2479 0.2333 0.2374 0.1970 0.1861 0.1724 0.1643 0.1643
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18851617
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402665.35558831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73767148
PAW double counting = 61716.42607773 -60095.20707030
entropy T*S EENTRO = 0.00043958
eigenvalues EBANDS = -2453.61986574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98904325 eV
energy without entropy = -416.98948283 energy(sigma->0) = -416.98918977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.3672823E-01 (-0.2545305E-03)
number of electron 674.0000009 magnetization 0.1552194
augmentation part 200.1919780 magnetization 0.1775997
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.367920 electrons x Angstroem
Tr[quadrupol] -14401.036035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003960 eV
added-field ion interaction -8.574370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14553E-01 rms(broyden)= 0.14553E-01
rms(prec ) = 0.15827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
22.4764 7.2845 2.9939 2.9939 2.7763 2.0579 2.0579 1.5034 1.5034 0.8923
0.8923 0.9131 0.8498 0.8498 0.6308 0.6308 0.5729 0.5729 0.5003 0.5003
0.0746 0.4284 0.3969 0.1299 0.3619 0.3442 0.1643 0.1643 0.1730 0.1676
0.1861 0.1969 0.3048 0.3048 0.3058 0.2713 0.2713 0.2862 0.2325 0.2482
0.2482 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07394059
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402663.70472331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70973539
PAW double counting = 61715.52409844 -60094.25136284
entropy T*S EENTRO = 0.00034258
eigenvalues EBANDS = -2455.21857846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02577148 eV
energy without entropy = -417.02611405 energy(sigma->0) = -417.02588567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.3183591E-01 (-0.1042117E-03)
number of electron 674.0000009 magnetization 0.1686917
augmentation part 200.1871867 magnetization 0.1648089
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.368553 electrons x Angstroem
Tr[quadrupol] -14400.871582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003974 eV
added-field ion interaction -8.589129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12180E-01 rms(broyden)= 0.12179E-01
rms(prec ) = 0.13147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
22.4669 8.8469 3.0075 3.0075 2.8188 2.1734 2.1734 1.4907 1.4907 1.0592
1.0592 0.9014 0.9014 0.7036 0.7036 0.6314 0.6314 0.5550 0.5550 0.0747
0.4669 0.4669 0.4162 0.1294 0.3808 0.3624 0.1644 0.1644 0.1728 0.1675
0.1861 0.1968 0.3197 0.3046 0.3046 0.2962 0.2720 0.2720 0.2702 0.2324
0.2379 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05916823
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402661.76071693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68265128
PAW double counting = 61716.11892578 -60094.82460210
entropy T*S EENTRO = 0.00035761
eigenvalues EBANDS = -2457.17416739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05760739 eV
energy without entropy = -417.05796499 energy(sigma->0) = -417.05772659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.5637844E-01 (-0.7690126E-04)
number of electron 674.0000009 magnetization 0.0967987
augmentation part 200.1869672 magnetization 0.0773134
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.365325 electrons x Angstroem
Tr[quadrupol] -14400.630710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003904 eV
added-field ion interaction -8.513900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95264E-02 rms(broyden)= 0.95261E-02
rms(prec ) = 0.10204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
22.6487 9.8547 3.0025 3.0025 2.8251 2.1611 2.1611 1.4572 1.4572 1.2127
1.2127 0.8864 0.8864 0.7208 0.7208 0.6310 0.6310 0.5881 0.5881 0.5003
0.5003 0.0747 0.4431 0.4140 0.1295 0.3639 0.3586 0.1644 0.1644 0.1729
0.1675 0.1861 0.1968 0.3026 0.3026 0.3125 0.2980 0.2733 0.2733 0.2324
0.2379 0.2486 0.2486 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.13446663
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402658.45497562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63050156
PAW double counting = 61717.85979606 -60096.56578092
entropy T*S EENTRO = 0.00038761
eigenvalues EBANDS = -2460.55915729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11398583 eV
energy without entropy = -417.11437344 energy(sigma->0) = -417.11411503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) :-0.4027697E-01 (-0.1999710E-04)
number of electron 674.0000009 magnetization 0.0278875
augmentation part 200.1892017 magnetization 0.0179354
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.367614 electrons x Angstroem
Tr[quadrupol] -14399.808326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003954 eV
added-field ion interaction -22.825897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80552E-02 rms(broyden)= 0.80550E-02
rms(prec ) = 0.91784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
19.8549 8.4298 2.7853 2.7853 2.5961 2.1675 2.1675 1.3760 1.3760 0.9789
0.7863 0.7863 0.6301 0.6301 0.6890 0.6890 0.6062 0.5494 0.5080 0.0667
0.0916 0.4266 0.3994 0.3583 0.3355 0.3097 0.3050 0.3050 0.1699 0.1691
0.1635 0.1649 0.1965 0.2124 0.2932 0.2649 0.2376 0.2376 0.2421 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.82242084
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402657.23938582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58937125
PAW double counting = 61718.59448844 -60097.31591441
entropy T*S EENTRO = 0.00034344
eigenvalues EBANDS = -2447.44636268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15426280 eV
energy without entropy = -417.15460624 energy(sigma->0) = -417.15437728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10029
total energy-change (2. order) :-0.1965981E-01 (-0.1329028E-04)
number of electron 674.0000009 magnetization -0.0022706
augmentation part 200.1910213 magnetization 0.0002248
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.381806 electrons x Angstroem
Tr[quadrupol] -14399.437156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004265 eV
added-field ion interaction -31.681207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12784E-01 rms(broyden)= 0.12784E-01
rms(prec ) = 0.17425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
21.1215 8.5047 2.7551 2.7551 2.6070 2.2551 2.2551 1.4134 1.4134 0.9983
0.8063 0.6697 0.6697 0.6963 0.6963 0.6590 0.6590 0.6045 0.6045 0.4700
0.0671 0.0859 0.4067 0.3737 0.3610 0.1634 0.1655 0.1696 0.1696 0.3010
0.3010 0.3103 0.3121 0.1965 0.2112 0.2857 0.2676 0.2367 0.2367 0.2420
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.96679932
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402658.43914905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57353678
PAW double counting = 61718.21949077 -60096.94899318
entropy T*S EENTRO = 0.00032120
eigenvalues EBANDS = -2437.38670460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17392261 eV
energy without entropy = -417.17424381 energy(sigma->0) = -417.17402968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8154
total energy-change (2. order) :-0.5039422E-02 (-0.4087966E-05)
number of electron 674.0000009 magnetization -0.0085252
augmentation part 200.1913453 magnetization -0.0013215
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.387191 electrons x Angstroem
Tr[quadrupol] -14399.280715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004386 eV
added-field ion interaction -35.593694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11053E-01 rms(broyden)= 0.11053E-01
rms(prec ) = 0.15079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
21.2727 8.6753 2.7396 2.7396 2.6554 2.2856 2.2856 1.4341 1.4341 1.1174
0.8750 0.8362 0.8362 0.6269 0.6269 0.6424 0.6424 0.5898 0.5898 0.5031
0.0681 0.0899 0.4343 0.3898 0.3632 0.3632 0.1634 0.1660 0.1694 0.1694
0.1965 0.2102 0.2995 0.2995 0.3101 0.3101 0.2367 0.2367 0.2414 0.2464
0.2675 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.05419130
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402659.05742426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56917123
PAW double counting = 61717.69921032 -60096.42923218
entropy T*S EENTRO = 0.00035501
eigenvalues EBANDS = -2432.85600960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17896203 eV
energy without entropy = -417.17931705 energy(sigma->0) = -417.17908037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7231
total energy-change (2. order) :-0.2730585E-02 (-0.2076286E-05)
number of electron 674.0000009 magnetization 0.0013974
augmentation part 200.1914599 magnetization 0.0088954
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.390689 electrons x Angstroem
Tr[quadrupol] -14399.248170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004465 eV
added-field ion interaction -37.080967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82078E-02 rms(broyden)= 0.82077E-02
rms(prec ) = 0.10663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
21.4919 10.1394 2.7272 2.7272 2.6827 2.4012 2.4012 1.5281 1.3488 1.3488
0.8561 0.8561 0.8677 0.6605 0.6605 0.6568 0.6568 0.6260 0.6260 0.5731
0.4977 0.0680 0.0895 0.4157 0.3846 0.3521 0.3521 0.1637 0.1651 0.1685
0.1685 0.1965 0.2102 0.3089 0.3089 0.2944 0.2944 0.2342 0.2391 0.2412
0.2462 0.2675 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.56683829
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402659.86761009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56821276
PAW double counting = 61717.41328943 -60096.14321510
entropy T*S EENTRO = 0.00037387
eigenvalues EBANDS = -2430.56035793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18169262 eV
energy without entropy = -417.18206649 energy(sigma->0) = -417.18181724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7770
total energy-change (2. order) :-0.2506407E-02 (-0.3379508E-05)
number of electron 674.0000009 magnetization 0.0044376
augmentation part 200.1907337 magnetization 0.0083445
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.394883 electrons x Angstroem
Tr[quadrupol] -14399.287232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004562 eV
added-field ion interaction -37.479041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53332E-02 rms(broyden)= 0.53329E-02
rms(prec ) = 0.59452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
21.7029 10.7471 2.7206 2.7206 2.5906 2.5469 2.3819 1.5527 1.3488 1.3488
0.8805 0.8805 0.8063 0.8063 0.6930 0.6930 0.6373 0.5951 0.5951 0.5577
0.5577 0.0693 0.0783 0.4433 0.3976 0.3758 0.3758 0.1641 0.1641 0.1683
0.1683 0.3232 0.3232 0.1965 0.2108 0.2908 0.2908 0.2985 0.2726 0.2694
0.2463 0.2345 0.2412 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.16866788
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402661.13607931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56834627
PAW double counting = 61717.35570580 -60096.08497999
entropy T*S EENTRO = 0.00038854
eigenvalues EBANDS = -2428.89702437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18419902 eV
energy without entropy = -417.18458757 energy(sigma->0) = -417.18432854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6658
total energy-change (2. order) :-0.4683574E-03 (-0.1209427E-05)
number of electron 674.0000009 magnetization -0.0119926
augmentation part 200.1903593 magnetization -0.0091582
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.397246 electrons x Angstroem
Tr[quadrupol] -14399.314380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004617 eV
added-field ion interaction -37.703284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47212E-02 rms(broyden)= 0.47210E-02
rms(prec ) = 0.52212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
16.5434 10.5029 2.1435 2.1435 2.6566 2.4091 1.7964 1.6825 1.6825 0.7915
0.7915 0.8573 0.8037 0.8037 0.7563 0.6600 0.6600 0.5267 0.0667 0.0667
0.4410 0.4098 0.3842 0.3842 0.3529 0.1641 0.1641 0.1681 0.1681 0.2025
0.3215 0.3095 0.3050 0.2712 0.2712 0.2784 0.2381 0.2381 0.2491 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.94437081
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402661.90006536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56901911
PAW double counting = 61717.32567154 -60096.05506304
entropy T*S EENTRO = 0.00038982
eigenvalues EBANDS = -2427.90976641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18466738 eV
energy without entropy = -417.18505720 energy(sigma->0) = -417.18479732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6497
total energy-change (2. order) :-0.5409329E-04 (-0.8297655E-06)
number of electron 674.0000009 magnetization -0.0132686
augmentation part 200.1903720 magnetization -0.0069190
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.400767 electrons x Angstroem
Tr[quadrupol] -14399.358793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004699 eV
added-field ion interaction -38.037500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44724E-02 rms(broyden)= 0.44722E-02
rms(prec ) = 0.49736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
16.5946 10.6430 2.1717 2.1717 2.6572 2.4594 1.7667 1.7667 1.7439 0.9984
0.8544 0.8544 0.7811 0.7811 0.7179 0.7179 0.7028 0.5731 0.5731 0.0697
0.0697 0.4437 0.4009 0.4009 0.3644 0.3388 0.1641 0.1641 0.1681 0.1681
0.2001 0.3086 0.3086 0.2924 0.2717 0.2717 0.2379 0.2379 0.2423 0.2491
0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.61007164
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402662.99805664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57007150
PAW double counting = 61717.09170795 -60095.82221130
entropy T*S EENTRO = 0.00038461
eigenvalues EBANDS = -2426.47746538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18472148 eV
energy without entropy = -417.18510609 energy(sigma->0) = -417.18484968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6428
total energy-change (2. order) :-0.2238170E-03 (-0.5375924E-06)
number of electron 674.0000009 magnetization -0.0220106
augmentation part 200.1901161 magnetization -0.0158917
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.403308 electrons x Angstroem
Tr[quadrupol] -14399.442991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004759 eV
added-field ion interaction -37.075340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41941E-02 rms(broyden)= 0.41939E-02
rms(prec ) = 0.46013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
16.9212 10.6045 2.7808 2.5251 2.2010 2.2010 1.9422 1.9422 1.3041 1.2404
0.9217 0.9217 0.8019 0.8019 0.7406 0.7406 0.6882 0.6028 0.5735 0.0721
0.0721 0.4528 0.4228 0.3881 0.3804 0.3615 0.1640 0.1640 0.1682 0.1682
0.1985 0.3200 0.3099 0.3099 0.2771 0.2701 0.2701 0.2376 0.2376 0.2584
0.2498 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.57217194
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402663.73318737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57041988
PAW double counting = 61716.93136691 -60095.66246549
entropy T*S EENTRO = 0.00038493
eigenvalues EBANDS = -2426.70441224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18494529 eV
energy without entropy = -417.18533022 energy(sigma->0) = -417.18507360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6364
total energy-change (2. order) :-0.3374010E-03 (-0.5885337E-06)
number of electron 674.0000009 magnetization -0.0139966
augmentation part 200.1900909 magnetization -0.0064419
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.406402 electrons x Angstroem
Tr[quadrupol] -14399.533183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004832 eV
added-field ion interaction -36.147201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40089E-02 rms(broyden)= 0.40088E-02
rms(prec ) = 0.43618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
16.7383 10.6637 3.0993 2.5443 2.0802 2.0802 1.9084 1.9084 1.4069 1.4069
0.9662 0.9662 0.8439 0.8439 0.7213 0.7213 0.6959 0.6497 0.5847 0.5847
0.0744 0.0744 0.4536 0.4155 0.3977 0.3577 0.3577 0.1640 0.1640 0.1681
0.1681 0.1983 0.3129 0.3129 0.3061 0.2809 0.2710 0.2710 0.2286 0.2388
0.2388 0.2503 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.50023777
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402664.57412585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57074178
PAW double counting = 61716.66761602 -60095.39957553
entropy T*S EENTRO = 0.00038623
eigenvalues EBANDS = -2426.79133926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18528269 eV
energy without entropy = -417.18566892 energy(sigma->0) = -417.18541144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5821
total energy-change (2. order) :-0.1196039E-03 (-0.4798944E-06)
number of electron 674.0000009 magnetization -0.0023526
augmentation part 200.1896500 magnetization 0.0031072
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.408614 electrons x Angstroem
Tr[quadrupol] -14399.617786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004885 eV
added-field ion interaction -35.124777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36104E-02 rms(broyden)= 0.36103E-02
rms(prec ) = 0.39327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
16.5943 10.7565 3.2663 2.0923 2.0923 2.5138 2.0736 1.7391 1.7391 1.6245
0.9651 0.9651 0.8655 0.8655 0.7502 0.7502 0.7207 0.6586 0.6071 0.5696
0.4795 0.0740 0.0740 0.4190 0.4055 0.3686 0.3686 0.1639 0.1639 0.1681
0.1681 0.1981 0.3267 0.3187 0.3052 0.2985 0.2689 0.2689 0.2770 0.2294
0.2390 0.2390 0.2488 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.52260935
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402665.29272438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57171735
PAW double counting = 61716.61991345 -60095.35172515
entropy T*S EENTRO = 0.00038529
eigenvalues EBANDS = -2427.09635435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18540230 eV
energy without entropy = -417.18578759 energy(sigma->0) = -417.18553073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) :-0.3655686E-04 (-0.5943929E-06)
number of electron 674.0000009 magnetization -0.0061741
augmentation part 200.1891308 magnetization -0.0036230
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.410432 electrons x Angstroem
Tr[quadrupol] -14399.697837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004928 eV
added-field ion interaction -34.056533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31613E-02 rms(broyden)= 0.31611E-02
rms(prec ) = 0.34492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
11.9973 5.5148 3.6579 2.2162 2.2162 2.3717 2.3717 1.6497 1.2952 1.2952
0.9736 0.9736 0.8375 0.6978 0.6978 0.5463 0.5463 0.5812 0.5812 0.0754
0.0754 0.4590 0.4590 0.3774 0.3554 0.3554 0.1630 0.1686 0.1668 0.1860
0.3195 0.3062 0.2928 0.2746 0.2663 0.2285 0.2267 0.2575 0.2394 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.59080978
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402665.90174886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57254640
PAW double counting = 61716.62712162 -60095.35844223
entropy T*S EENTRO = 0.00038353
eigenvalues EBANDS = -2427.55688523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18543885 eV
energy without entropy = -417.18582238 energy(sigma->0) = -417.18556670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4639
total energy-change (2. order) :-0.9932488E-04 (-0.2714760E-06)
number of electron 674.0000009 magnetization -0.0063740
augmentation part 200.1890536 magnetization -0.0032303
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.411648 electrons x Angstroem
Tr[quadrupol] -14399.837629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004957 eV
added-field ion interaction -31.701049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29419E-02 rms(broyden)= 0.29417E-02
rms(prec ) = 0.32419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
12.0392 4.9046 4.9046 2.3770 2.3770 2.1536 2.1536 1.7673 1.2719 1.2719
1.0639 1.0639 0.8396 0.6959 0.6959 0.5464 0.5464 0.5900 0.5900 0.0748
0.0748 0.4645 0.4645 0.3945 0.3642 0.3642 0.3513 0.1630 0.1687 0.1667
0.1854 0.3188 0.3081 0.2902 0.2730 0.2212 0.2271 0.2391 0.2536 0.2475
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.94626483
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402666.31832278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57255285
PAW double counting = 61716.52649595 -60095.25818471
entropy T*S EENTRO = 0.00038520
eigenvalues EBANDS = -2429.49550566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18553818 eV
energy without entropy = -417.18592338 energy(sigma->0) = -417.18566658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4322
total energy-change (2. order) :-0.8762676E-05 (-0.1714525E-06)
number of electron 674.0000009 magnetization -0.0063740
augmentation part 200.1890536 magnetization -0.0032303
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.412639 electrons x Angstroem
Tr[quadrupol] -14399.911242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004981 eV
added-field ion interaction -30.546188 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.10110131
Ewald energy TEWEN = 352678.89014283
-Hartree energ DENC = -402666.63384667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57263082
PAW double counting = 61716.49223135 -60095.22414757
entropy T*S EENTRO = 0.00038771
eigenvalues EBANDS = -2430.33468002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18554694 eV
energy without entropy = -417.18593465 energy(sigma->0) = -417.18567618
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.6741 2 -73.6605 3 -73.6711 4 -73.6654 5 -73.6783
6 -73.6732 7 -73.6747 8 -73.6748 9 -73.6688 10 -73.6638
11 -73.6688 12 -73.6564 13 -73.6661 14 -73.6500 15 -73.6774
16 -73.6728 17 -74.1815 18 -74.1983 19 -74.1888 20 -74.1834
21 -74.1732 22 -74.1895 23 -74.1895 24 -74.2063 25 -74.1931
26 -74.1843 27 -74.1806 28 -74.1801 29 -74.1885 30 -74.1854
31 -74.1796 32 -74.2032 33 -74.2454 34 -74.1778 35 -74.2138
36 -74.1902 37 -74.1660 38 -74.1722 39 -74.1808 40 -74.1712
41 -74.1984 42 -74.1845 43 -74.1928 44 -74.1933 45 -74.1779
46 -74.1879 47 -74.1981 48 -74.1746 49 -73.8774 50 -73.6239
51 -73.6942 52 -73.6467 53 -73.7031 54 -73.6671 55 -73.6932
56 -73.6814 57 -73.6587 58 -73.6802 59 -73.6705 60 -73.6795
61 -73.7019 62 -73.6947 63 -73.6770 64 -73.6752 65 -40.8913
66 -40.5408 67 -39.7144 68 -39.7609 69 -77.3370 70 -76.0490
71 -77.1874 72 -77.2497 73 -95.3551
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spin component 1
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Fermi energy: -0.0187072599
spin component 2
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band No. band energies occupation
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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
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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) -37.71078
E6 (eV) : -19.9382
E8 (eV) : -17.7726
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388359.14478387635.61123************ -408.80980 -69.70796 50.93877
Hartree398650.41774398052.24304************ -253.18825 -40.21414 86.04118
E(xc) -2990.69500 -2991.09042 -3010.45936 -0.56767 -0.10550 -0.15980
Local ************************805147.83329 639.64007 110.83350 -133.75687
n-local 306.38069 307.87946 244.55369 -0.81245 -0.79416 -0.91111
augment 3336.20848 3335.83690 3451.61699 0.89511 -0.15383 -0.56178
Kinetic 9848.11951 9851.09631 10186.50158 22.23153 -1.84701 -2.27220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68500 -39.62891 -26.66685 0.02399 0.01426 -0.02293
-------------------------------------------------------------------------------------
Total -66.18216 -65.07631 2.87535 -0.58747 -1.97483 -0.70474
in kB -34.28613 -33.71324 1.48959 -0.30434 -1.02308 -0.36509
external pressure = -22.17 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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.507E+01 0.849E+01 -.264E+04 -.508E+01 -.852E+01 0.264E+04 0.297E-01 0.471E-01 0.913E+00 -.247E-02 0.184E-02 0.500E-01
0.154E+02 0.219E+02 -.264E+04 -.155E+02 -.220E+02 0.264E+04 0.386E-01 0.136E+00 0.907E+00 0.298E-02 0.347E-02 0.471E-01
0.578E+01 0.108E+02 -.262E+04 -.580E+01 -.109E+02 0.262E+04 0.311E-01 0.290E-01 0.932E+00 -.247E-03 -.146E-04 0.489E-01
-.210E+02 0.199E+02 -.264E+04 0.210E+02 -.200E+02 0.264E+04 -.144E-01 0.112E+00 0.847E+00 -.916E-03 0.525E-02 0.523E-01
-.723E+02 0.183E+02 -.251E+04 0.731E+02 -.184E+02 0.251E+04 -.759E+00 0.207E+00 0.804E+00 -.414E-02 0.119E-02 0.585E-01
-.884E+01 -.143E+02 -.264E+04 0.892E+01 0.144E+02 0.264E+04 -.890E-01 -.103E+00 0.850E+00 0.340E-03 0.132E-03 0.479E-01
-.396E+02 -.770E+02 -.249E+04 0.401E+02 0.777E+02 0.249E+04 -.475E+00 -.674E+00 0.278E+00 0.176E-03 -.596E-02 0.557E-01
-.471E+01 -.420E+02 -.263E+04 0.471E+01 0.421E+02 0.263E+04 0.426E-02 -.116E+00 0.806E+00 0.278E-02 -.138E-02 0.510E-01
-.284E+02 -.282E+02 -.263E+04 0.285E+02 0.282E+02 0.262E+04 -.422E-01 -.163E-01 0.859E+00 -.291E-02 -.345E-02 0.500E-01
-.668E+02 0.662E+02 -.303E+03 0.732E+02 -.725E+02 0.304E+03 -.597E+01 0.586E+01 -.185E+01 -.144E-02 0.171E-03 0.119E-01
-.504E+02 -.810E+02 -.293E+03 0.543E+02 0.880E+02 0.292E+03 -.390E+01 -.673E+01 0.126E+01 -.758E-03 -.246E-02 0.863E-02
-.466E+02 0.214E+02 -.301E+03 0.549E+02 -.239E+02 0.302E+03 -.799E+01 0.243E+01 -.220E+00 0.350E-02 -.125E-02 0.837E-02
0.166E+02 -.940E+02 -.306E+03 -.168E+02 0.102E+03 0.306E+03 0.648E-01 -.808E+01 0.215E+00 0.198E-02 -.138E-02 0.561E-02
0.290E+01 -.857E+00 -.177E+04 -.436E+02 -.214E+01 0.177E+04 0.398E+02 0.300E+01 -.188E+01 0.270E-03 -.961E-02 0.655E-01
0.169E+03 0.130E+02 -.184E+04 -.207E+03 -.401E+02 0.184E+04 0.370E+02 0.271E+02 -.256E+01 0.168E-01 -.552E-02 0.361E-01
-.298E+03 0.654E+02 -.154E+04 0.343E+03 -.681E+02 0.152E+04 -.451E+02 0.278E+01 0.165E+02 -.545E-01 0.182E-02 0.375E-01
0.152E+03 -.216E+03 -.155E+04 -.181E+03 0.257E+03 0.155E+04 0.293E+02 -.409E+02 0.640E+00 0.330E-01 -.491E-01 0.138E-01
0.630E+02 0.219E+03 -.161E+04 -.670E+02 -.225E+03 0.161E+04 0.435E+01 0.644E+01 -.352E+01 0.374E-02 0.960E-02 0.697E-02
-----------------------------------------------------------------------------------------------
-.482E+02 0.742E+01 -.102E+02 0.284E-13 -.853E-13 -.682E-11 0.482E+02 -.736E+01 0.855E+01 0.247E-02 -.568E-01 0.162E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00652 6.36837 0.01909 0.005918 0.000969 -0.013216
9.62218 8.76816 0.01178 0.004382 -0.004361 0.000052
8.23803 6.36902 0.01837 -0.005554 -0.005692 -0.036129
6.84927 8.76954 0.01793 -0.003432 -0.000925 -0.022258
12.39318 3.96633 0.02182 0.003829 -0.005616 -0.015178
11.01002 1.56477 0.02829 -0.003136 -0.003630 -0.017410
9.62336 3.96644 0.02043 -0.000614 -0.007456 -0.026427
2.69606 1.56840 0.02497 -0.002981 0.000702 -0.003390
15.16354 8.76819 0.02083 -0.000055 -0.001974 -0.017783
13.77564 6.36800 0.01530 0.002227 0.000477 -0.014197
12.39228 8.76651 0.01806 0.001422 -0.003942 -0.003106
5.46271 6.36880 0.01266 -0.005284 -0.004224 -0.031660
8.23563 1.56259 0.02412 -0.001324 -0.005639 -0.014358
6.85110 3.96452 0.01561 -0.003141 -0.003349 -0.016433
5.46308 1.56519 0.02802 0.008449 -0.000734 0.006110
4.07743 3.96432 0.02341 0.001595 -0.000315 -0.012107
12.39304 7.16405 2.31591 0.006214 0.000533 0.003450
11.01092 4.76286 2.31443 0.014996 -0.002788 -0.028461
9.62576 7.16648 2.31295 -0.000759 0.007393 -0.025944
13.78066 4.76318 2.31346 0.012048 0.005806 -0.006596
11.01009 9.56356 2.31868 0.002678 0.000805 0.006259
4.09078 2.36861 2.33677 0.002116 0.011600 -0.003953
8.24225 9.57057 2.30993 0.001856 0.018252 -0.011922
12.40562 2.36532 2.32396 0.010357 0.007768 -0.003776
8.23998 4.76035 2.30596 0.002850 0.013215 -0.041715
6.85063 7.16583 2.30055 0.000139 0.010263 -0.033260
5.46754 4.76144 2.30499 -0.005750 0.006502 -0.002512
15.16324 7.16334 2.30598 0.003552 0.000993 -0.010612
9.62433 2.36147 2.31590 0.008119 -0.003117 -0.026030
13.77748 9.56545 2.32155 0.005582 -0.002301 -0.010147
6.85125 2.36429 2.32180 -0.004336 0.003084 -0.007479
16.55294 9.56775 2.31979 0.004969 0.001651 -0.012334
5.47487 3.16676 4.59374 0.016062 0.028014 0.025115
4.07596 5.56180 4.55140 0.013401 0.007349 0.013397
2.70150 3.16164 4.59105 0.030736 0.017937 0.017061
12.39185 5.55683 4.57150 0.014127 0.003880 -0.007907
6.84804 0.76050 4.58601 0.009201 0.007773 -0.010191
11.00924 7.96272 4.57899 0.003907 0.015108 -0.008197
4.08152 0.76401 4.58414 0.008648 0.020456 -0.000218
13.78186 7.96991 4.56962 0.005568 -0.001008 -0.002047
9.63313 5.55901 4.56045 0.004690 0.025058 -0.049779
8.24887 3.15236 4.56016 -0.010419 0.029320 -0.038789
6.86073 5.57072 4.53524 0.010258 -0.001230 0.001335
11.02325 3.14765 4.56767 0.008906 0.012749 -0.031619
8.23645 7.98610 4.55010 0.004073 0.008393 -0.025541
1.31399 0.76754 4.58440 0.004819 0.012248 -0.014795
5.46600 7.97942 4.55589 0.007289 -0.006245 -0.018041
9.62714 0.76247 4.58279 -0.001314 0.008208 -0.017255
6.84380 3.96058 6.81098 0.032986 -0.010824 0.052571
5.45731 1.54462 6.89309 0.019509 0.036311 -0.007462
4.05063 3.97506 6.87783 0.052286 0.029728 0.057271
8.23985 1.54975 6.87675 0.014017 0.028842 -0.024169
5.47013 6.39553 6.79404 0.022962 -0.004621 0.026064
15.16459 8.76599 6.88558 0.005879 0.018750 -0.026809
13.76535 6.37609 6.84536 0.031955 0.004929 0.020356
12.39329 8.76151 6.88696 0.016822 0.023517 -0.010766
2.69156 1.55737 6.89463 0.011870 0.017574 -0.005936
12.39234 3.95975 6.88553 0.012337 0.016428 -0.030811
11.01261 1.55524 6.89045 -0.005427 0.021502 -0.020863
9.66139 3.95595 6.82966 0.004654 0.032123 -0.061459
9.62941 8.77304 6.88449 -0.006656 -0.001073 -0.033616
8.27284 6.40954 6.80270 -0.017191 -0.014781 -0.003537
6.85601 8.77443 6.88047 0.013264 -0.004431 -0.047581
11.01663 6.36479 6.88467 -0.007236 0.018935 -0.049179
8.20635 3.83258 9.25731 0.459369 -0.431349 -0.024380
8.02348 5.31590 8.88960 0.003154 0.273190 -0.143586
5.55175 4.75501 9.41770 0.330696 -0.045866 0.003442
4.63537 5.99231 9.36245 -0.100122 -0.109734 -0.045934
7.51955 4.48438 9.05179 -0.889958 -0.005983 0.014437
4.61326 5.01259 9.39295 -0.348510 0.004726 0.146886
8.77423 3.86979 11.23792 -0.546007 0.112575 0.544758
6.62142 5.11188 11.74134 0.295056 0.027832 0.066727
7.41493 3.90149 11.78705 0.397405 -0.260258 0.223567
-----------------------------------------------------------------------------------
total drift: -0.000012 0.001896 -0.002887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8963310278 eV
energy without entropy= -454.8967187402 energy(sigma->0) = -454.89646027
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.204 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.196 7.836
25 0.366 0.275 7.198 7.838
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.838
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.187 7.832
34 0.366 0.273 7.200 7.840
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.199 7.788
50 0.374 0.212 7.210 7.795
51 0.361 0.212 7.206 7.779
52 0.375 0.213 7.209 7.797
53 0.376 0.219 7.217 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.378 0.217 7.218 7.813
61 0.377 0.218 7.199 7.794
62 0.383 0.223 7.221 7.826
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.177 0.660 0.369 2.206
66 1.157 0.649 0.353 2.159
67 1.181 0.663 0.357 2.200
68 1.174 0.627 0.348 2.149
69 0.148 0.643 0.000 0.790
70 0.148 0.638 0.000 0.786
71 0.155 0.621 0.000 0.777
72 0.156 0.621 0.000 0.777
73 0.522 0.694 0.108 1.325
--------------------------------------------------
tot 29.51 21.46 462.41 513.39
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 -0.01 -0.01
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): 5810.565
User time (sec): 4800.919
System time (sec): 1009.646
Elapsed time (sec): 5815.997
Maximum memory used (kb): 214248.
Average memory used (kb): N/A
Minor page faults: 215031
Major page faults: 0
Voluntary context switches: 3504