iterations/neb0_image02_iter62_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 16:26:36
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- 10 2.77 11 2.77 3 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- 11 2.77 15 2.77 1 2.77 3 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 7 2.77 4 2.77 14 2.78 12 2.78 26 2.79 25 2.79
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 2 2.77 3 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 10 2.77 16 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 7 2.77 8 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.78 18 2.80
29 2.80
8 0.161 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 2.79
22 2.82
9 0.911 0.913 0.001- 13 2.77 11 2.77 12 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 0.000- 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 10 2.77 4 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 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.000- 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 14 2.77 13 2.77 11 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- 19 2.77 40 2.77 21 2.77 28 2.77 36 2.77 18 2.77 30 2.77 38 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 2.77 20 2.77 17 2.77 24 2.77 44 2.77 25 2.77 29 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.78 38 2.78 26 2.78 18 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 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.79 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.78 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 20 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.78 32 2.78 26 2.78 39 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.76 46 2.77 22 2.77 18 2.77 35 2.77 32 2.78
29 2.78 8 2.79 5 2.80 6 2.80
25 0.495 0.496 0.079- 43 2.74 42 2.77 41 2.77 31 2.77 29 2.77 27 2.77 18 2.77 19 2.78
26 2.78 7 2.78 14 2.79 3 2.79
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 28 2.77 27 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 14 2.79 33 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 30 2.77 26 2.77 40 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 32 2.77 44 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.78
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 17 2.77 31 2.77 29 2.77 28 2.77 37 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 2.78
33 2.78 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 23 2.78 28 2.78
46 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 43 2.78 39 2.78
31 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 2.76 53 2.77 36 2.77 33 2.77 40 2.78
43 2.79 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 39 2.76 44 2.76 34 2.76 22 2.76 46 2.77 36 2.77 33 2.77 24 2.77
51 2.78 20 2.79 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.77 20 2.77 34 2.77 17 2.77 35 2.77 44 2.77 38 2.78
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 21 2.77 30 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.81
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.78
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.76 37 2.77 46 2.77 38 2.77 33 2.78 21 2.78
23 2.78 61 2.79 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 38 2.77 25 2.77 60 2.77 43 2.77
42 2.78 44 2.79 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 33 2.77 37 2.77 44 2.78 41 2.78
49 2.78 60 2.79 43 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 2.79 42 2.79 49 2.79 62 2.80
44 0.831 0.328 0.157- 46 2.75 24 2.75 60 2.75 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77
42 2.78 41 2.79 58 2.81 59 2.82
45 0.327 0.832 0.156- 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 0.078 0.080 0.158- 44 2.75 45 2.75 47 2.77 35 2.77 24 2.77 39 2.77 48 2.77 32 2.78
23 2.78 63 2.79 57 2.80 59 2.80
47 0.077 0.831 0.157- 32 2.74 53 2.74 48 2.76 46 2.77 28 2.77 45 2.77 26 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 2.78
37 2.78 52 2.79 54 2.80 59 2.81
49 0.411 0.412 0.235- 66 2.72 33 2.72 42 2.78 50 2.78 52 2.78 51 2.79 43 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 2.78 39 2.80 51 2.81 37 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.80 50 2.81 33 2.81
34 2.82
52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.78 37 2.79 48 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 2.76 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.80
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 2.76 51 2.76 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 2.76 50 2.76 64 2.76 52 2.76 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 58 2.77 51 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.413 0.237- 60 2.73 51 2.75 57 2.77 64 2.77 59 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 54 2.77 57 2.77 52 2.77 58 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 44 2.75 59 2.76 64 2.76 41 2.77 42 2.79 52 2.80 49 2.82
62 2.82
61 0.411 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.77 63 2.77 64 2.78 39 2.79 38 2.80
45 2.83
62 0.412 0.668 0.234- 66 2.34 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- 57 2.76 53 2.76 62 2.76 59 2.76 61 2.77 54 2.78 46 2.79 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.76 56 2.76 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.543 0.401 0.319- 69 0.99 66 1.55
66 0.446 0.555 0.305- 69 0.99 65 1.55 62 2.34 49 2.72
67 0.253 0.497 0.324- 70 0.98 68 1.54
68 0.105 0.625 0.322- 70 0.98 67 1.54 53 2.73
69 0.444 0.468 0.311- 65 0.99 66 0.99
70 0.154 0.523 0.324- 68 0.98 67 0.98
71 0.589 0.401 0.387-
72 0.335 0.530 0.405-
73 0.468 0.401 0.408-
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)
0.661064480 0.663224170 0.000611980
0.411256390 0.913114830 0.000393930
0.411279940 0.663227460 0.000503530
0.160970040 0.913317910 0.000554820
0.911183670 0.413024240 0.000709480
0.911508610 0.162864390 0.000940460
0.661395930 0.412966860 0.000631570
0.161430760 0.163266860 0.000881790
0.910972350 0.913120860 0.000655160
0.910799210 0.663178570 0.000456210
0.661148390 0.912936500 0.000602960
0.160907760 0.663207900 0.000284250
0.661366990 0.162591340 0.000795640
0.411408780 0.412786980 0.000464650
0.411235090 0.162953910 0.001005740
0.161264830 0.412808000 0.000777210
0.744718380 0.746093010 0.079728330
0.745283910 0.495912660 0.079568830
0.494933920 0.746402130 0.079495140
0.994850370 0.496087830 0.079560480
0.495041230 0.995956940 0.079847700
0.245594940 0.246705800 0.080448920
0.244868020 0.996987160 0.079454940
0.995787540 0.246317660 0.079985580
0.495234080 0.495776540 0.079196420
0.244543140 0.746351340 0.079007490
0.245086560 0.495857390 0.079261970
0.994536620 0.746029710 0.079301120
0.745134330 0.245780700 0.079645170
0.744525630 0.996112600 0.079907710
0.494754710 0.246193910 0.079927210
0.994712350 0.996448070 0.079837210
0.328805090 0.329961530 0.158237480
0.077888510 0.579263700 0.156667840
0.079059140 0.329355630 0.158081330
0.828451360 0.578697330 0.157385150
0.577993230 0.079152480 0.157894410
0.578197120 0.829386450 0.157673890
0.328224230 0.079880680 0.157885350
0.827975830 0.830047590 0.157336980
0.579343460 0.579234930 0.156750990
0.579702770 0.328485970 0.156793000
0.328630410 0.580298790 0.155956930
0.830578050 0.327654450 0.157146470
0.326750190 0.832146080 0.156464380
0.078409530 0.080114450 0.157848060
0.077466720 0.831041000 0.156763630
0.828528250 0.079394560 0.157766510
0.411077520 0.412474760 0.234556660
0.411590300 0.161347590 0.237317600
0.158381360 0.414289630 0.236847560
0.662255790 0.161713060 0.236552120
0.160284600 0.666052370 0.233795880
0.911133930 0.913136130 0.236963320
0.909804730 0.664070660 0.235671660
0.661530530 0.912745850 0.237089970
0.161472140 0.162487890 0.237390980
0.911566260 0.412542690 0.236945640
0.912093410 0.162150820 0.237194500
0.665358740 0.412358900 0.234666250
0.411462560 0.913965580 0.236918200
0.412167080 0.667734250 0.233823750
0.161375390 0.913967480 0.236714830
0.662015800 0.663193750 0.236867300
0.542752420 0.400561460 0.318613280
0.445890820 0.554667980 0.304591760
0.253016020 0.496849050 0.324258710
0.105288430 0.624773230 0.322184200
0.444299870 0.467517670 0.311394960
0.154383460 0.523145970 0.324454990
0.588565610 0.401418740 0.387441430
0.335350120 0.530077920 0.404843540
0.468244400 0.401356210 0.407586320
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)
0.66106448 0.66322417 0.00061198
0.41125639 0.91311483 0.00039393
0.41127994 0.66322746 0.00050353
0.16097004 0.91331791 0.00055482
0.91118367 0.41302424 0.00070948
0.91150861 0.16286439 0.00094046
0.66139593 0.41296686 0.00063157
0.16143076 0.16326686 0.00088179
0.91097235 0.91312086 0.00065516
0.91079921 0.66317857 0.00045621
0.66114839 0.91293650 0.00060296
0.16090776 0.66320790 0.00028425
0.66136699 0.16259134 0.00079564
0.41140878 0.41278698 0.00046465
0.41123509 0.16295391 0.00100574
0.16126483 0.41280800 0.00077721
0.74471838 0.74609301 0.07972833
0.74528391 0.49591266 0.07956883
0.49493392 0.74640213 0.07949514
0.99485037 0.49608783 0.07956048
0.49504123 0.99595694 0.07984770
0.24559494 0.24670580 0.08044892
0.24486802 0.99698716 0.07945494
0.99578754 0.24631766 0.07998558
0.49523408 0.49577654 0.07919642
0.24454314 0.74635134 0.07900749
0.24508656 0.49585739 0.07926197
0.99453662 0.74602971 0.07930112
0.74513433 0.24578070 0.07964517
0.74452563 0.99611260 0.07990771
0.49475471 0.24619391 0.07992721
0.99471235 0.99644807 0.07983721
0.32880509 0.32996153 0.15823748
0.07788851 0.57926370 0.15666784
0.07905914 0.32935563 0.15808133
0.82845136 0.57869733 0.15738515
0.57799323 0.07915248 0.15789441
0.57819712 0.82938645 0.15767389
0.32822423 0.07988068 0.15788535
0.82797583 0.83004759 0.15733698
0.57934346 0.57923493 0.15675099
0.57970277 0.32848597 0.15679300
0.32863041 0.58029879 0.15595693
0.83057805 0.32765445 0.15714647
0.32675019 0.83214608 0.15646438
0.07840953 0.08011445 0.15784806
0.07746672 0.83104100 0.15676363
0.82852825 0.07939456 0.15776651
0.41107752 0.41247476 0.23455666
0.41159030 0.16134759 0.23731760
0.15838136 0.41428963 0.23684756
0.66225579 0.16171306 0.23655212
0.16028460 0.66605237 0.23379588
0.91113393 0.91313613 0.23696332
0.90980473 0.66407066 0.23567166
0.66153053 0.91274585 0.23708997
0.16147214 0.16248789 0.23739098
0.91156626 0.41254269 0.23694564
0.91209341 0.16215082 0.23719450
0.66535874 0.41235890 0.23466625
0.41146256 0.91396558 0.23691820
0.41216708 0.66773425 0.23382375
0.16137539 0.91396748 0.23671483
0.66201580 0.66319375 0.23686730
0.54275242 0.40056146 0.31861328
0.44589082 0.55466798 0.30459176
0.25301602 0.49684905 0.32425871
0.10528843 0.62477323 0.32218420
0.44429987 0.46751767 0.31139496
0.15438346 0.52314597 0.32445499
0.58856561 0.40141874 0.38744143
0.33535012 0.53007792 0.40484354
0.46824440 0.40135621 0.40758632
position of ions in cartesian coordinates (Angst):
11.00570492 6.36797112 0.01777949
9.62136402 8.76730542 0.01144462
8.23638713 6.36800270 0.01462876
6.84759023 8.76925530 0.01611886
12.39178054 3.96566734 0.02061210
11.00863465 1.56374839 0.02732263
9.62209094 3.96511640 0.01834863
2.69482815 1.56761273 0.02561813
15.16169796 8.76736332 0.01903398
13.77423594 6.36753329 0.01325400
12.39090289 8.76559318 0.01751744
5.46042756 6.36781490 0.00825815
8.23382606 1.56112670 0.02311526
6.84951144 3.96338928 0.01349920
5.46264877 1.56460792 0.02921917
4.07630718 3.96359110 0.02257982
12.39254650 7.16363931 2.31630025
11.01195437 4.76152354 2.31166639
9.62492495 7.16660734 2.30952552
13.77984362 4.76320544 2.31142380
11.00950914 9.56271697 2.31976823
4.09048748 2.36875476 2.33723512
8.24157494 9.57260867 2.30835761
12.40564563 2.36502802 2.32377398
8.23892252 4.76021657 2.30084698
6.84858604 7.16611968 2.29535811
5.46601035 4.76099286 2.30275136
15.16190527 7.16303154 2.30388877
9.62370213 2.35987238 2.31388425
13.77638045 9.56421155 2.32151167
6.85005911 2.36383983 2.32207819
16.55203507 9.56743257 2.31946347
5.47455395 3.16813769 4.59718038
4.07466107 5.56182159 4.55157855
2.70228699 3.16232012 4.59264384
12.39293614 5.55638357 4.57241813
6.84693049 0.75998543 4.58721336
11.00807504 7.96338432 4.58080673
4.08180348 0.76697727 4.58695015
13.78101143 7.96973228 4.57101868
9.63408210 5.56154536 4.55399426
8.24805157 3.15397005 4.55521475
6.86034923 5.57176005 4.53092490
11.02487104 3.14598618 4.56548390
8.23560612 7.98988101 4.54566755
1.31342896 0.76922182 4.58586679
5.46569945 7.97927054 4.55436148
9.62592898 0.76230977 4.58349756
6.84410801 3.96039149 6.81443659
5.45768240 1.54918478 6.89464856
4.05255178 3.97781703 6.88099276
8.23881140 1.55269386 6.87240952
5.46928682 6.39512618 6.79233410
15.16357403 8.76750994 6.88435587
13.76815549 6.37609872 6.84683003
12.39408278 8.76376265 6.88803536
2.69096875 1.56013342 6.89678043
12.39335283 3.96104372 6.88384222
11.01116263 1.55689703 6.89107221
9.66265602 3.95927905 6.81762045
9.62836589 8.77547393 6.88304503
8.27120592 6.41127481 6.79314379
6.85568516 8.77549217 6.87713664
11.01608348 6.36767904 6.88156626
8.23793359 3.84600550 9.25648410
8.01832048 5.32566489 8.84912514
5.55942069 4.77051432 9.42049746
4.63072100 5.99878301 9.36022794
7.51756845 4.48888800 9.04677450
4.61166708 5.02300516 9.42619987
8.75061210 3.85423671 11.25610784
6.65645312 5.08956253 11.76168110
7.41627633 3.85363632 11.84136547
--------------------------------------------------------------------------------------------------------
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 4635 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.4223320E+04 (-0.2538334E+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] -14396.749023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742224
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402961.21515856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60759603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00382438
eigenvalues EBANDS = 2467.00113524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.32042325 eV
energy without entropy = 4223.32424763 energy(sigma->0) = 4223.32169804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4327860E+04 (-0.3924535E+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] -14396.749023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742224
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402961.21515856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60759603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00073650
eigenvalues EBANDS = -1860.86322489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.53937600 eV
energy without entropy = -104.54011249 energy(sigma->0) = -104.53962149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3227620E+03 (-0.3014132E+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] -14396.749023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742224
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402961.21515856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60759603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01223575
eigenvalues EBANDS = -2183.63676319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.30141504 eV
energy without entropy = -427.31365079 energy(sigma->0) = -427.30549363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8505624E+01 (-0.8408568E+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] -14396.749023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742224
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402961.21515856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60759603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01349795
eigenvalues EBANDS = -2192.14364959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80703925 eV
energy without entropy = -435.82053720 energy(sigma->0) = -435.81153857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.2907626E+00 (-0.2899746E+00)
number of electron 674.0000010 magnetization 69.8748001
augmentation part 188.3450139 magnetization 53.6015054
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.749023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99424E+01 rms(broyden)= 0.99420E+01
rms(prec ) = 0.10018E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742224
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402961.21515856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60759603
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01357605
eigenvalues EBANDS = -2192.43449032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.09780188 eV
energy without entropy = -436.11137793 energy(sigma->0) = -436.10232723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4750079E+02 (-0.1115934E+02)
number of electron 674.0000010 magnetization 67.1474219
augmentation part 199.2911383 magnetization 50.3154350
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.813987 electrons x Angstroem
Tr[quadrupol] -14383.267072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019384 eV
added-field ion interaction 9.261084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72742E+01 rms(broyden)= 0.72736E+01
rms(prec ) = 0.77883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89397132
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402118.09166455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04080009
PAW double counting = 52067.56471026 -50359.55574830
entropy T*S EENTRO = 0.01394943
eigenvalues EBANDS = -2911.88436253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.59701529 eV
energy without entropy = -388.61096472 energy(sigma->0) = -388.60166510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11295
total energy-change (2. order) :-0.4037404E+03 (-0.4298806E+02)
number of electron 674.0000009 magnetization 65.6237830
augmentation part 181.7732560 magnetization 46.2408743
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.306422 electrons x Angstroem
Tr[quadrupol] -14390.665539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.163494 eV
added-field ion interaction -316.357828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14778E+02 rms(broyden)= 0.14777E+02
rms(prec ) = 0.19901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
1.0638 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1036.13094899
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402917.03337242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83516422
PAW double counting = 55994.90326745 -54319.97973810
entropy T*S EENTRO = -0.01961717
eigenvalues EBANDS = -2148.59540708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -792.33742513 eV
energy without entropy = -792.31780796 energy(sigma->0) = -792.33088607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10034
total energy-change (2. order) : 0.2935378E+03 (-0.1154396E+02)
number of electron 674.0000010 magnetization 62.8124704
augmentation part 195.9450949 magnetization 50.6735124
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.492207 electrons x Angstroem
Tr[quadrupol] -14398.704047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.181705 eV
added-field ion interaction 110.148480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91385E+01 rms(broyden)= 0.91382E+01
rms(prec ) = 0.10297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
1.3969 0.3256 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.61904582
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402648.49507128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76274278
PAW double counting = 57949.45818030 -56299.09787214
entropy T*S EENTRO = -0.01668413
eigenvalues EBANDS = -2526.45132979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.79965945 eV
energy without entropy = -498.78297532 energy(sigma->0) = -498.79409807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.8065914E+02 (-0.6578216E+01)
number of electron 674.0000010 magnetization 60.3617398
augmentation part 200.6795257 magnetization 48.9435364
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.186977 electrons x Angstroem
Tr[quadrupol] -14375.636510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001023 eV
added-field ion interaction -6.590245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56932E+01 rms(broyden)= 0.56930E+01
rms(prec ) = 0.75222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
1.6801 0.6468 0.3813 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06100286
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402020.14532887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49127471
PAW double counting = 60703.80580495 -59083.19681547
entropy T*S EENTRO = -0.01678885
eigenvalues EBANDS = -2932.56099689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.14051858 eV
energy without entropy = -418.12372973 energy(sigma->0) = -418.13492229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.1952401E+02 (-0.4176195E+01)
number of electron 674.0000010 magnetization 58.5918645
augmentation part 199.7521831 magnetization 44.2132752
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.518776 electrons x Angstroem
Tr[quadrupol] -14403.694508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.185600 eV
added-field ion interaction -88.777600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44420E+01 rms(broyden)= 0.44416E+01
rms(prec ) = 0.64825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.8079 0.5929 0.5929 0.3511 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1264.68907147
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402720.31125313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96169169
PAW double counting = 61146.27198416 -59518.12579901
entropy T*S EENTRO = -0.01313725
eigenvalues EBANDS = -2139.51039324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.61650633 eV
energy without entropy = -398.60336908 energy(sigma->0) = -398.61212724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.9069924E+01 (-0.2547306E+01)
number of electron 674.0000010 magnetization 56.8521695
augmentation part 199.2726019 magnetization 40.6279726
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.894738 electrons x Angstroem
Tr[quadrupol] -14417.602359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023420 eV
added-field ion interaction -42.214412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45820E+01 rms(broyden)= 0.45818E+01
rms(prec ) = 0.57494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.1040 0.7137 0.4394 0.4394 0.1271 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.41443899
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402979.77893257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.40161575
PAW double counting = 61574.65341363 -59947.61563074
entropy T*S EENTRO = -0.01234672
eigenvalues EBANDS = -1920.03046932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.54658201 eV
energy without entropy = -389.53423528 energy(sigma->0) = -389.54246643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) : 0.1438537E+02 (-0.7937436E+00)
number of electron 674.0000010 magnetization 55.8344499
augmentation part 200.3503626 magnetization 39.4903864
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.165216 electrons x Angstroem
Tr[quadrupol] -14410.299814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction -7.795028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30750E+01 rms(broyden)= 0.30743E+01
rms(prec ) = 0.39366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0844 0.5772 0.5772 0.4154 0.4154 0.1262 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85644389
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402790.75109869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51104422
PAW double counting = 62292.34665656 -60674.42763570
entropy T*S EENTRO = 0.00076333
eigenvalues EBANDS = -2119.11871789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16121530 eV
energy without entropy = -375.16197863 energy(sigma->0) = -375.16146975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.5527461E+00 (-0.3566587E+00)
number of electron 674.0000010 magnetization 55.1996280
augmentation part 200.8063324 magnetization 39.5360248
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.116411 electrons x Angstroem
Tr[quadrupol] -14404.684579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction 4.450390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24503E+01 rms(broyden)= 0.24502E+01
rms(prec ) = 0.31163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
2.0839 0.4806 0.4806 0.5067 0.5067 0.3697 0.1264 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10226439
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402654.77868378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29209471
PAW double counting = 62221.41486347 -60603.87923288
entropy T*S EENTRO = -0.00222333
eigenvalues EBANDS = -2264.17888081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.60846925 eV
energy without entropy = -374.60624592 energy(sigma->0) = -374.60772814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10118
total energy-change (2. order) : 0.1755576E+01 (-0.1327566E+00)
number of electron 674.0000010 magnetization 53.8926709
augmentation part 200.9387253 magnetization 38.0464803
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.182026 electrons x Angstroem
Tr[quadrupol] -14401.640367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000969 eV
added-field ion interaction 8.045040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16185E+01 rms(broyden)= 0.16185E+01
rms(prec ) = 0.19639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
2.1023 0.6736 0.6736 0.5239 0.4739 0.4739 0.1263 0.2430 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.69634122
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402589.74795808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04605967
PAW double counting = 62200.59531866 -60582.96811564
entropy T*S EENTRO = -0.01343904
eigenvalues EBANDS = -2329.88242919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.85289342 eV
energy without entropy = -372.83945438 energy(sigma->0) = -372.84841374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.3023503E+01 (-0.1348510E+00)
number of electron 674.0000010 magnetization 52.1613862
augmentation part 201.0503899 magnetization 36.6598368
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.314908 electrons x Angstroem
Tr[quadrupol] -14396.113056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002901 eV
added-field ion interaction 10.159798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.12076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
2.0982 0.8782 0.8782 0.5379 0.5379 0.3824 0.1264 0.3246 0.2526 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.80916821
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402484.40979888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.83326109
PAW double counting = 62232.41416318 -60615.04615469
entropy T*S EENTRO = -0.01140478
eigenvalues EBANDS = -2436.88695987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.87639676 eV
energy without entropy = -375.86499198 energy(sigma->0) = -375.87259517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.4859816E+01 (-0.1006422E+00)
number of electron 674.0000010 magnetization 49.1268813
augmentation part 201.1049234 magnetization 33.6082283
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.470780 electrons x Angstroem
Tr[quadrupol] -14393.266525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006484 eV
added-field ion interaction 29.234904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11719E+01 rms(broyden)= 0.11719E+01
rms(prec ) = 0.13545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6550
2.0134 1.1236 1.1236 0.6312 0.6312 0.3990 0.3990 0.1264 0.3130 0.2570
0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.88069088
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402418.60128858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.63778794
PAW double counting = 62221.86074703 -60603.77245434
entropy T*S EENTRO = -0.00726846
eigenvalues EBANDS = -2524.15575668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.73621323 eV
energy without entropy = -380.72894477 energy(sigma->0) = -380.73379041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.6643978E+01 (-0.2204349E+00)
number of electron 674.0000010 magnetization 46.5375789
augmentation part 200.7602637 magnetization 31.9808876
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.646569 electrons x Angstroem
Tr[quadrupol] -14392.659525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012230 eV
added-field ion interaction 45.938534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10688E+01 rms(broyden)= 0.10688E+01
rms(prec ) = 0.11805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
1.7413 1.7413 0.9832 0.6719 0.6719 0.6040 0.3815 0.3815 0.1264 0.2619
0.2340 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.57857458
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402411.82247236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.80889880
PAW double counting = 62140.32133629 -60519.55363614
entropy T*S EENTRO = -0.00070697
eigenvalues EBANDS = -2553.13351406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.38019087 eV
energy without entropy = -387.37948390 energy(sigma->0) = -387.37995521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.3613768E+01 (-0.1187423E+00)
number of electron 674.0000010 magnetization 44.6856230
augmentation part 200.5589454 magnetization 30.5122853
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.770701 electrons x Angstroem
Tr[quadrupol] -14392.677390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017377 eV
added-field ion interaction 59.356982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71035E+00 rms(broyden)= 0.71032E+00
rms(prec ) = 0.74555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
1.9396 1.9396 0.8129 0.8129 0.6605 0.6605 0.3995 0.3995 0.1264 0.3272
0.2433 0.2433 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.99187561
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402413.94189033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.47515867
PAW double counting = 62103.72103333 -60481.56659035
entropy T*S EENTRO = -0.00842496
eigenvalues EBANDS = -2567.08644963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.99395868 eV
energy without entropy = -390.98553371 energy(sigma->0) = -390.99115036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) :-0.2922553E+01 (-0.4227378E-01)
number of electron 674.0000010 magnetization 42.4519686
augmentation part 200.5366160 magnetization 28.8012073
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.807813 electrons x Angstroem
Tr[quadrupol] -14391.791090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019091 eV
added-field ion interaction 59.805025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69851E+00 rms(broyden)= 0.69850E+00
rms(prec ) = 0.77398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
2.0671 2.0671 0.7003 0.7003 0.7849 0.7849 0.4948 0.4482 0.4482 0.1264
0.3020 0.2544 0.2247 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.43820527
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402401.72252186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29386060
PAW double counting = 62112.81597284 -60490.73787035
entropy T*S EENTRO = -0.01157137
eigenvalues EBANDS = -2580.41391541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91651130 eV
energy without entropy = -393.90493993 energy(sigma->0) = -393.91265418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.2835660E+01 (-0.6176505E-01)
number of electron 674.0000010 magnetization 38.8650974
augmentation part 200.5136099 magnetization 26.0158755
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.797119 electrons x Angstroem
Tr[quadrupol] -14391.295024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018589 eV
added-field ion interaction 56.635058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76763E+00 rms(broyden)= 0.76762E+00
rms(prec ) = 0.89807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
2.2762 2.2762 1.0270 1.0270 0.6623 0.6623 0.6822 0.4088 0.4088 0.1264
0.3476 0.2645 0.1867 0.2408 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.26874025
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402398.03131429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.32797603
PAW double counting = 62105.71364663 -60483.70090234
entropy T*S EENTRO = -0.01269638
eigenvalues EBANDS = -2581.73895008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.75217120 eV
energy without entropy = -396.73947482 energy(sigma->0) = -396.74793907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12094
total energy-change (2. order) :-0.3327203E+01 (-0.1210503E+00)
number of electron 674.0000010 magnetization 35.0109999
augmentation part 200.4531106 magnetization 23.4189856
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.743206 electrons x Angstroem
Tr[quadrupol] -14391.427220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016159 eV
added-field ion interaction 46.152245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74783E+00 rms(broyden)= 0.74782E+00
rms(prec ) = 0.88956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.5207 2.5207 1.1934 1.1934 0.6448 0.6448 0.6549 0.5091 0.4015 0.4015
0.1264 0.3154 0.2424 0.2424 0.1866 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.78835682
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402413.44860886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.00933441
PAW double counting = 62058.60571195 -60436.29891107
entropy T*S EENTRO = -0.01652320
eigenvalues EBANDS = -2557.14006318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.07937414 eV
energy without entropy = -400.06285094 energy(sigma->0) = -400.07386641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12282
total energy-change (2. order) :-0.3064934E+01 (-0.1224417E+00)
number of electron 674.0000010 magnetization 28.9585589
augmentation part 200.3002466 magnetization 18.7566876
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.614698 electrons x Angstroem
Tr[quadrupol] -14392.396608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011054 eV
added-field ion interaction 27.167923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61628E+00 rms(broyden)= 0.61627E+00
rms(prec ) = 0.72657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
4.1739 2.3479 1.3592 1.3592 0.6559 0.6559 0.7075 0.7075 0.4106 0.4106
0.3834 0.1264 0.2926 0.2532 0.2304 0.1869 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.80913958
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402449.45229872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73022591
PAW double counting = 61982.13851953 -60359.22288408
entropy T*S EENTRO = -0.01634325
eigenvalues EBANDS = -2503.55199639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.14430843 eV
energy without entropy = -403.12796518 energy(sigma->0) = -403.13886068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13140
total energy-change (2. order) :-0.4438956E+01 (-0.2192764E+00)
number of electron 674.0000010 magnetization 25.4525459
augmentation part 200.0622934 magnetization 17.6642888
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.301810 electrons x Angstroem
Tr[quadrupol] -14395.399331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002665 eV
added-field ion interaction 13.339132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66258E+00 rms(broyden)= 0.66256E+00
rms(prec ) = 0.78843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8684
4.9134 2.3914 1.4090 1.4090 0.6630 0.6630 0.6984 0.6984 0.4090 0.4090
0.4379 0.1264 0.2956 0.2631 0.2287 0.2287 0.1867 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.98873802
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402513.40344622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36019173
PAW double counting = 61857.99274095 -60234.40064542
entropy T*S EENTRO = -0.02319894
eigenvalues EBANDS = -2427.51897373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.58326463 eV
energy without entropy = -407.56006569 energy(sigma->0) = -407.57553165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.2007269E+01 (-0.6942086E-01)
number of electron 674.0000010 magnetization 24.5093705
augmentation part 199.9400264 magnetization 18.2854689
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.068519 electrons x Angstroem
Tr[quadrupol] -14397.586598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 2.619460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63831E+00 rms(broyden)= 0.63830E+00
rms(prec ) = 0.76761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
4.9290 2.3967 1.4115 1.4115 0.6634 0.6634 0.6957 0.6957 0.4089 0.4089
0.4391 0.1264 0.2946 0.2634 0.2273 0.2273 0.1866 0.2004 0.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27159363
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402556.35952119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73155737
PAW double counting = 61777.58210967 -60153.65655736
entropy T*S EENTRO = -0.02125834
eigenvalues EBANDS = -2374.55978625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59053349 eV
energy without entropy = -409.56927516 energy(sigma->0) = -409.58344738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.3837096E+00 (-0.7572826E-02)
number of electron 674.0000010 magnetization 24.1282098
augmentation part 199.9147845 magnetization 18.3274371
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.037995 electrons x Angstroem
Tr[quadrupol] -14398.454396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 3.039638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58931E+00 rms(broyden)= 0.58931E+00
rms(prec ) = 0.69485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
4.9277 2.3963 1.4111 1.4111 0.6634 0.6634 0.6959 0.6959 0.4089 0.4089
0.4400 0.1264 0.2946 0.2637 0.2275 0.2275 0.1866 0.2005 0.0464 0.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69186685
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402569.95013056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39126287
PAW double counting = 61753.76199322 -60129.76180497
entropy T*S EENTRO = -0.02178779
eigenvalues EBANDS = -2361.50697172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97424311 eV
energy without entropy = -409.95245532 energy(sigma->0) = -409.96698051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.3003660E+00 (-0.2352903E-02)
number of electron 674.0000010 magnetization 22.8242148
augmentation part 199.9089386 magnetization 17.2144335
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.040334 electrons x Angstroem
Tr[quadrupol] -14398.782716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 4.069157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57448E+00 rms(broyden)= 0.57448E+00
rms(prec ) = 0.66891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
4.9488 2.3947 1.4143 1.4143 0.6620 0.6620 0.7015 0.7015 0.3397 0.3397
0.4088 0.4088 0.4296 0.1264 0.2965 0.2637 0.2312 0.2312 0.1866 0.2002
0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72137990
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402574.71791777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09985761
PAW double counting = 61745.54577826 -60121.54292350
entropy T*S EENTRO = -0.02186652
eigenvalues EBANDS = -2357.78024606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27460909 eV
energy without entropy = -410.25274257 energy(sigma->0) = -410.26732025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.6464551E+00 (-0.5827290E-02)
number of electron 674.0000010 magnetization 22.2579536
augmentation part 199.8980639 magnetization 17.3009720
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.098991 electrons x Angstroem
Tr[quadrupol] -14399.164811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -6.147235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68023E+00 rms(broyden)= 0.68023E+00
rms(prec ) = 0.83509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
4.8884 2.3831 1.4057 1.4057 0.7187 0.6629 0.6629 0.7044 0.7044 0.3785
0.3785 0.4087 0.4087 0.4154 0.1264 0.2991 0.2606 0.2332 0.2332 0.1867
0.1992 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.50474963
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402584.32789720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60943644
PAW double counting = 61724.35222924 -60100.41906109
entropy T*S EENTRO = -0.01399987
eigenvalues EBANDS = -2338.04785032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92106420 eV
energy without entropy = -410.90706434 energy(sigma->0) = -410.91639758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) : 0.3327016E+00 (-0.1295715E-02)
number of electron 674.0000010 magnetization 21.0821746
augmentation part 199.8944067 magnetization 16.3797796
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.151113 electrons x Angstroem
Tr[quadrupol] -14399.579067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000668 eV
added-field ion interaction -6.227902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69129E+00 rms(broyden)= 0.69129E+00
rms(prec ) = 0.85528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
5.0646 2.3762 1.3226 1.3226 1.4075 1.4075 0.6635 0.6635 0.7110 0.7110
0.4620 0.4620 0.3984 0.3984 0.3704 0.1264 0.3076 0.2527 0.2424 0.2320
0.1868 0.1982 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42370036
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402588.99504523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98150196
PAW double counting = 61714.21922536 -60090.27567324
entropy T*S EENTRO = -0.01076712
eigenvalues EBANDS = -2333.35263370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58836262 eV
energy without entropy = -410.57759550 energy(sigma->0) = -410.58477358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.9262362E-01 (-0.3019878E-02)
number of electron 674.0000010 magnetization 20.8268646
augmentation part 199.7429293 magnetization 16.4330912
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.185210 electrons x Angstroem
Tr[quadrupol] -14400.534963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001004 eV
added-field ion interaction -5.975374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67289E+00 rms(broyden)= 0.67275E+00
rms(prec ) = 0.80466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
5.0628 2.3823 1.4100 1.4100 1.4040 1.4040 0.6634 0.6634 0.7099 0.7099
0.4690 0.4690 0.3997 0.3997 0.3678 0.1264 0.3075 0.2528 0.2425 0.2320
0.1868 0.1982 0.1682 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67589318
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402600.83415860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85000354
PAW double counting = 61697.81502626 -60073.81197109
entropy T*S EENTRO = -0.01673294
eigenvalues EBANDS = -2321.78037558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68098625 eV
energy without entropy = -410.66425330 energy(sigma->0) = -410.67540860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.2039834E+00 (-0.1129562E-02)
number of electron 674.0000010 magnetization 20.7309371
augmentation part 199.8878441 magnetization 16.7482732
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.158505 electrons x Angstroem
Tr[quadrupol] -14400.462559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction -4.167972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60842E+00 rms(broyden)= 0.60832E+00
rms(prec ) = 0.70882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
5.0848 2.3950 1.4118 1.4118 0.9157 0.9191 0.9191 0.6634 0.6634 0.6888
0.6888 0.4548 0.4548 0.4018 0.4018 0.3768 0.1264 0.3064 0.2524 0.2427
0.2317 0.1868 0.1981 0.1682 0.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48356398
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402595.30349103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63027823
PAW double counting = 61687.55715418 -60063.48394818
entropy T*S EENTRO = -0.01067880
eigenvalues EBANDS = -2329.17917705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88496968 eV
energy without entropy = -410.87429088 energy(sigma->0) = -410.88141008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) :-0.3502281E+00 (-0.2397579E-03)
number of electron 674.0000010 magnetization 22.8872328
augmentation part 199.8867811 magnetization 18.9517834
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.165767 electrons x Angstroem
Tr[quadrupol] -14400.511222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000804 eV
added-field ion interaction -2.875172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60897E+00 rms(broyden)= 0.60897E+00
rms(prec ) = 0.70978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
5.1739 3.6410 2.3808 1.4416 1.4416 1.1473 1.1473 0.6606 0.6606 0.7005
0.7005 0.4958 0.4958 0.4027 0.4027 0.3270 0.3270 0.1264 0.2485 0.2485
0.2309 0.1869 0.2025 0.1967 0.1683 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77629494
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402595.74773869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28368517
PAW double counting = 61686.94657725 -60062.87210854
entropy T*S EENTRO = -0.01013686
eigenvalues EBANDS = -2330.03309999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23519775 eV
energy without entropy = -411.22506089 energy(sigma->0) = -411.23181879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14764
total energy-change (2. order) : 0.1378742E+00 (-0.4526395E-02)
number of electron 674.0000010 magnetization 26.3354570
augmentation part 199.6514147 magnetization 20.7511541
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.193486 electrons x Angstroem
Tr[quadrupol] -14399.867870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -3.933229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81080E+00 rms(broyden)= 0.81039E+00
rms(prec ) = 0.10099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
5.5230 5.2411 2.3646 1.4640 1.4640 1.3110 1.3110 0.6603 0.6603 0.7389
0.7389 0.5161 0.5161 0.4019 0.4019 0.3505 0.3233 0.1264 0.2678 0.2444
0.2444 0.2246 0.2176 0.1868 0.1981 0.1682 0.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71794679
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402592.91269746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65677822
PAW double counting = 61699.60320983 -60075.53507451
entropy T*S EENTRO = -0.02122695
eigenvalues EBANDS = -2332.02758844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09732353 eV
energy without entropy = -411.07609658 energy(sigma->0) = -411.09024788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16342
total energy-change (2. order) : 0.1063602E+01 (-0.1122915E-01)
number of electron 674.0000010 magnetization 33.0612122
augmentation part 199.8904846 magnetization 26.1624665
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.161770 electrons x Angstroem
Tr[quadrupol] -14398.509453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000766 eV
added-field ion interaction -4.253820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85095E+00 rms(broyden)= 0.85078E+00
rms(prec ) = 0.11056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
10.3682 5.5306 2.4320 1.5555 1.5555 1.3387 1.3387 0.6616 0.6616 0.7653
0.7653 0.5545 0.5545 0.4049 0.4049 0.4259 0.3034 0.3034 0.1264 0.2747
0.2638 0.2370 0.2338 0.1981 0.1868 0.1679 0.1740 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39768521
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402576.76817616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16846215
PAW double counting = 61713.37424470 -60089.32845750
entropy T*S EENTRO = -0.02472016
eigenvalues EBANDS = -2348.27408898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03372175 eV
energy without entropy = -410.00900159 energy(sigma->0) = -410.02548169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17522
total energy-change (2. order) : 0.1298095E+01 (-0.2691578E-01)
number of electron 674.0000010 magnetization 30.5518628
augmentation part 199.9413480 magnetization 20.8858308
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.117092 electrons x Angstroem
Tr[quadrupol] -14397.085593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -2.729637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87002E+00 rms(broyden)= 0.86997E+00
rms(prec ) = 0.10978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
8.8040 5.7216 2.3928 1.5896 1.5896 1.3020 1.3020 0.6615 0.6615 0.7595
0.7595 0.5715 0.5715 0.4050 0.4050 0.4285 0.1883 0.3074 0.3074 0.1264
0.2706 0.2642 0.2372 0.2335 0.1981 0.1868 0.1734 0.1679 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92223322
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402566.05460699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.10733944
PAW double counting = 61731.00650499 -60106.81975569
entropy T*S EENTRO = -0.00924221
eigenvalues EBANDS = -2361.30942845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73562671 eV
energy without entropy = -408.72638450 energy(sigma->0) = -408.73254597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13997
total energy-change (2. order) :-0.1328360E+01 (-0.3418596E-02)
number of electron 674.0000010 magnetization 19.3556742
augmentation part 199.7616199 magnetization 9.9372067
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.168620 electrons x Angstroem
Tr[quadrupol] -14397.757937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000832 eV
added-field ion interaction -2.924649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87699E+00 rms(broyden)= 0.87680E+00
rms(prec ) = 0.11466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
8.5353 2.5626 2.5626 2.2247 1.6581 1.6581 1.1556 1.1556 0.6625 0.6625
0.7719 0.7719 0.7660 0.5065 0.5065 0.4040 0.4040 0.3515 0.3164 0.3164
0.1264 0.2616 0.2616 0.2371 0.2330 0.1980 0.1868 0.1677 0.1716 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72679026
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402574.04430995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65866641
PAW double counting = 61717.30230816 -60093.16810859
entropy T*S EENTRO = -0.02622961
eigenvalues EBANDS = -2352.93443283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06398717 eV
energy without entropy = -410.03775756 energy(sigma->0) = -410.05524397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17803
total energy-change (2. order) :-0.2162423E+01 (-0.7908985E-01)
number of electron 674.0000010 magnetization 13.4201605
augmentation part 199.5555264 magnetization 8.4750963
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.316062 electrons x Angstroem
Tr[quadrupol] -14401.653569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002922 eV
added-field ion interaction -19.627093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85726E+00 rms(broyden)= 0.85682E+00
rms(prec ) = 0.10165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
10.7539 3.2797 3.2797 2.2418 1.6479 1.6479 1.0606 1.0606 0.8906 0.8906
0.6622 0.6622 0.6108 0.5622 0.5622 0.4040 0.4040 0.4404 0.3214 0.3214
0.1264 0.2639 0.2639 0.2478 0.2398 0.2319 0.1980 0.1868 0.1677 0.1724
0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.02225539
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402618.72218915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04174572
PAW double counting = 61641.14318627 -60017.49091207
entropy T*S EENTRO = -0.01089823
eigenvalues EBANDS = -2290.63092676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22640984 eV
energy without entropy = -412.21551161 energy(sigma->0) = -412.22277710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17020
total energy-change (2. order) :-0.1327959E+01 (-0.2568445E-01)
number of electron 674.0000010 magnetization 8.3742313
augmentation part 199.5684688 magnetization 5.3786529
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.326723 electrons x Angstroem
Tr[quadrupol] -14402.495862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003123 eV
added-field ion interaction -28.087646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73288E+00 rms(broyden)= 0.73285E+00
rms(prec ) = 0.84334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
12.5445 3.6579 3.6579 2.2375 1.5960 1.5960 0.9622 0.9622 0.9914 0.9914
0.6615 0.6615 0.6241 0.6241 0.4758 0.4758 0.4045 0.4045 0.3219 0.3219
0.1264 0.2670 0.2670 0.2611 0.2341 0.2341 0.2280 0.1980 0.1868 0.1677
0.1719 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.56150213
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402618.71601206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50971996
PAW double counting = 61604.93010523 -59981.47452679
entropy T*S EENTRO = 0.00402759
eigenvalues EBANDS = -2281.79051427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55436922 eV
energy without entropy = -413.55839681 energy(sigma->0) = -413.55571175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16426
total energy-change (2. order) :-0.9223253E+00 (-0.1326413E-01)
number of electron 674.0000010 magnetization 1.2676679
augmentation part 200.0016758 magnetization -0.0647080
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.362746 electrons x Angstroem
Tr[quadrupol] -14403.182963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003849 eV
added-field ion interaction -19.279244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52508E+00 rms(broyden)= 0.52346E+00
rms(prec ) = 0.58995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
15.6656 3.8180 3.8180 2.1658 1.5006 1.5006 1.0518 1.0518 0.8994 0.8994
0.6605 0.6605 0.6353 0.6353 0.6187 0.4056 0.4056 0.4211 0.4211 0.3231
0.3231 0.1264 0.2820 0.2554 0.2554 0.2393 0.2319 0.1980 0.1868 0.1712
0.1683 0.1652 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.36917749
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402596.08801974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47863057
PAW double counting = 61588.83981266 -59965.55493683
entropy T*S EENTRO = 0.01519791
eigenvalues EBANDS = -2312.95788556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47669451 eV
energy without entropy = -414.49189242 energy(sigma->0) = -414.48176048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16827
total energy-change (2. order) : 0.1258819E+00 (-0.1639978E-01)
number of electron 674.0000010 magnetization 1.0085424
augmentation part 200.0649681 magnetization 1.0839154
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.367239 electrons x Angstroem
Tr[quadrupol] -14404.701158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003945 eV
added-field ion interaction -14.039514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43328E+00 rms(broyden)= 0.43319E+00
rms(prec ) = 0.45036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
15.7187 3.7976 3.7976 2.1394 1.5157 1.5157 1.0213 1.0213 0.8988 0.8988
0.6602 0.6602 0.6294 0.6294 0.6278 0.4089 0.4089 0.3913 0.3913 0.3215
0.3215 0.1264 0.2655 0.2655 0.2366 0.2366 0.2258 0.1868 0.1971 0.1957
0.1957 0.1685 0.1685 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.60881096
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402593.68689931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38944432
PAW double counting = 61582.61995803 -59959.68605974
entropy T*S EENTRO = 0.00315905
eigenvalues EBANDS = -2320.02055492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35081264 eV
energy without entropy = -414.35397169 energy(sigma->0) = -414.35186566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) : 0.1130624E+00 (-0.3601721E-03)
number of electron 674.0000010 magnetization 1.9627533
augmentation part 200.0625811 magnetization 2.1348659
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.379556 electrons x Angstroem
Tr[quadrupol] -14405.076319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004215 eV
added-field ion interaction -11.113065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41233E+00 rms(broyden)= 0.41232E+00
rms(prec ) = 0.42610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
15.4232 3.7477 3.7477 2.0715 1.6104 1.6104 0.9940 0.9940 0.8452 0.8452
0.7334 0.7334 0.6603 0.6603 0.5958 0.5958 0.5708 0.4050 0.4050 0.4014
0.4014 0.3209 0.3209 0.1264 0.2795 0.2542 0.2542 0.2385 0.2321 0.1980
0.1868 0.1722 0.1677 0.1653 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.53499158
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402597.26904401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48097599
PAW double counting = 61589.29941122 -59966.43469551
entropy T*S EENTRO = 0.00353964
eigenvalues EBANDS = -2319.27425813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23775024 eV
energy without entropy = -414.24128987 energy(sigma->0) = -414.23893011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14465
total energy-change (2. order) :-0.4180013E+00 (-0.2871241E-02)
number of electron 674.0000010 magnetization 1.9992695
augmentation part 200.0354367 magnetization 2.0216384
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.452587 electrons x Angstroem
Tr[quadrupol] -14405.905374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005992 eV
added-field ion interaction -11.901007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32385E+00 rms(broyden)= 0.32385E+00
rms(prec ) = 0.33386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
17.0931 3.7296 3.7296 1.8388 1.8388 1.7156 1.1070 1.1070 1.1243 1.1243
0.8368 0.8368 0.6609 0.6609 0.6151 0.6151 0.5708 0.4619 0.4619 0.4044
0.4044 0.3237 0.3237 0.1264 0.2877 0.2694 0.2518 0.2518 0.2370 0.2327
0.1980 0.1868 0.1723 0.1677 0.1645 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.74527190
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402615.25674010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02933506
PAW double counting = 61619.28950143 -59996.67592945
entropy T*S EENTRO = 0.00304043
eigenvalues EBANDS = -2300.21155977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65575151 eV
energy without entropy = -414.65879194 energy(sigma->0) = -414.65676499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16159
total energy-change (2. order) :-0.8415791E+00 (-0.6749134E-02)
number of electron 674.0000010 magnetization 1.0819257
augmentation part 200.0174373 magnetization 1.1069355
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.542994 electrons x Angstroem
Tr[quadrupol] -14407.270466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008626 eV
added-field ion interaction -12.658203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26148E+00 rms(broyden)= 0.26146E+00
rms(prec ) = 0.29628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
18.4744 3.6141 3.6141 1.9967 1.9967 1.4789 1.2034 1.2034 1.1327 1.1327
0.8459 0.8459 0.6611 0.6611 0.6394 0.6394 0.6005 0.4617 0.4617 0.4038
0.4038 0.1264 0.3210 0.3210 0.2999 0.2999 0.2584 0.2584 0.2357 0.2357
0.2303 0.1980 0.1868 0.1722 0.1677 0.1644 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.98544244
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402630.13137048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08997135
PAW double counting = 61667.14657292 -60045.14135073
entropy T*S EENTRO = 0.00489016
eigenvalues EBANDS = -2283.87281527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49733063 eV
energy without entropy = -415.50222079 energy(sigma->0) = -415.49896068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14610
total energy-change (2. order) :-0.2829775E+00 (-0.2443543E-02)
number of electron 674.0000010 magnetization 0.6098267
augmentation part 200.0721367 magnetization 0.9016811
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.537598 electrons x Angstroem
Tr[quadrupol] -14406.938971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008455 eV
added-field ion interaction -30.176249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28501E+00 rms(broyden)= 0.28500E+00
rms(prec ) = 0.35268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
19.6088 3.5062 3.5062 2.0934 2.0934 1.4177 1.3283 1.3283 1.0354 1.0354
0.9115 0.9115 0.6619 0.6619 0.6812 0.6812 0.6000 0.4946 0.4946 0.4039
0.4039 0.3964 0.3240 0.3240 0.3104 0.1264 0.2619 0.2619 0.2478 0.2396
0.2321 0.1980 0.1868 0.1879 0.1722 0.1676 0.1644 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.46756712
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402624.36787206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73805671
PAW double counting = 61678.14749623 -60056.39482012
entropy T*S EENTRO = 0.00458161
eigenvalues EBANDS = -2271.79664661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78030813 eV
energy without entropy = -415.78488974 energy(sigma->0) = -415.78183533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13682
total energy-change (2. order) :-0.4392720E-01 (-0.1682657E-02)
number of electron 674.0000010 magnetization 0.3790471
augmentation part 200.1070528 magnetization 0.7577732
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.494548 electrons x Angstroem
Tr[quadrupol] -14406.326811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007155 eV
added-field ion interaction -35.137474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29194E+00 rms(broyden)= 0.29194E+00
rms(prec ) = 0.37703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
20.5881 3.5185 3.5185 2.2066 2.2066 1.4646 1.4646 1.4783 1.0245 1.0245
0.8993 0.8993 0.7772 0.7772 0.6624 0.6624 0.5597 0.5597 0.5797 0.4046
0.4046 0.4352 0.3524 0.3252 0.3252 0.1264 0.2821 0.2589 0.2589 0.2476
0.2373 0.2325 0.1980 0.1868 0.1141 0.1723 0.1649 0.1675 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.50764216
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402610.43579370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63453861
PAW double counting = 61680.48554223 -60058.85325470
entropy T*S EENTRO = 0.00452975
eigenvalues EBANDS = -2280.58876868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82423533 eV
energy without entropy = -415.82876508 energy(sigma->0) = -415.82574525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14286
total energy-change (2. order) :-0.5463369E-01 (-0.2899899E-02)
number of electron 674.0000010 magnetization 1.0975766
augmentation part 200.1518976 magnetization 1.4695597
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.481384 electrons x Angstroem
Tr[quadrupol] -14405.553032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006779 eV
added-field ion interaction -35.638470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22825E+00 rms(broyden)= 0.22825E+00
rms(prec ) = 0.28342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
20.1170 3.7076 3.7076 2.2098 2.2098 1.5701 1.4952 1.4952 1.0438 1.0438
0.8683 0.8683 0.8480 0.8480 0.6617 0.6617 0.5819 0.5819 0.5914 0.4046
0.4046 0.4379 0.4379 0.3233 0.3233 0.1264 0.2926 0.2926 0.2580 0.2580
0.2421 0.2382 0.2323 0.1980 0.1868 0.1141 0.1723 0.1654 0.1668 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.00702198
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402585.02025044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43017196
PAW double counting = 61683.37778042 -60061.89674063
entropy T*S EENTRO = 0.00333593
eigenvalues EBANDS = -2305.20151722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87886902 eV
energy without entropy = -415.88220495 energy(sigma->0) = -415.87998100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13273
total energy-change (2. order) :-0.2176748E+00 (-0.1409577E-02)
number of electron 674.0000010 magnetization 1.5135558
augmentation part 200.1560485 magnetization 1.6938796
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.471415 electrons x Angstroem
Tr[quadrupol] -14404.880070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006501 eV
added-field ion interaction -36.306958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18057E+00 rms(broyden)= 0.18057E+00
rms(prec ) = 0.21869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
19.9969 3.7385 3.7385 2.1948 2.1948 1.5895 1.5116 1.5116 1.0480 1.0480
0.8684 0.8684 0.8766 0.8766 0.6613 0.6613 0.5881 0.5881 0.5599 0.4441
0.4441 0.4045 0.4045 0.3236 0.3236 0.3113 0.3113 0.1264 0.2626 0.2626
0.2476 0.2476 0.2338 0.2338 0.1980 0.1868 0.1141 0.1723 0.1659 0.1659
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.33881102
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402569.64551773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12935464
PAW double counting = 61694.93020208 -60073.51392652
entropy T*S EENTRO = 0.00178930
eigenvalues EBANDS = -2319.75858558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09654380 eV
energy without entropy = -416.09833311 energy(sigma->0) = -416.09714024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.9182604E-01 (-0.3085499E-03)
number of electron 674.0000010 magnetization 1.4871223
augmentation part 200.1537489 magnetization 1.5610616
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.456350 electrons x Angstroem
Tr[quadrupol] -14404.553547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006092 eV
added-field ion interaction -35.146634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16788E+00 rms(broyden)= 0.16788E+00
rms(prec ) = 0.20449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
20.5393 3.6412 3.6412 2.1934 2.1934 1.6189 1.5336 1.5336 1.0722 1.0722
0.9004 0.9004 0.9016 0.9016 0.6614 0.6614 0.6510 0.6510 0.5651 0.5651
0.4818 0.4818 0.4045 0.4045 0.3521 0.3256 0.3256 0.1264 0.2871 0.2598
0.2598 0.2534 0.2396 0.2333 0.2333 0.1980 0.1868 0.1141 0.1723 0.1659
0.1659 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.49954453
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402561.86514672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01061606
PAW double counting = 61700.39757654 -60078.98471268
entropy T*S EENTRO = 0.00106344
eigenvalues EBANDS = -2328.66864000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18836985 eV
energy without entropy = -416.18943329 energy(sigma->0) = -416.18872433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.1018788E+00 (-0.3704044E-03)
number of electron 674.0000010 magnetization 1.4004621
augmentation part 200.1698824 magnetization 1.4302460
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.413579 electrons x Angstroem
Tr[quadrupol] -14403.914823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005004 eV
added-field ion interaction -31.852605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14400E+00 rms(broyden)= 0.14400E+00
rms(prec ) = 0.17441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
21.0059 3.5392 3.5392 2.2165 2.2165 1.8260 1.5192 1.5192 1.0556 1.0556
1.0397 1.0397 0.9555 0.9555 0.7770 0.7770 0.6623 0.6623 0.5687 0.5687
0.5203 0.4045 0.4045 0.4318 0.4318 0.3236 0.3236 0.1264 0.3100 0.2959
0.2597 0.2597 0.2475 0.2391 0.2325 0.2325 0.1980 0.1868 0.1141 0.1723
0.1659 0.1659 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.79466192
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402543.69081455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84815834
PAW double counting = 61699.90160675 -60078.51305751
entropy T*S EENTRO = 0.00102478
eigenvalues EBANDS = -2350.05315733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29024862 eV
energy without entropy = -416.29127340 energy(sigma->0) = -416.29059021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) :-0.1493373E+00 (-0.5891255E-03)
number of electron 674.0000010 magnetization 1.7127285
augmentation part 200.1914043 magnetization 1.6942085
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.360465 electrons x Angstroem
Tr[quadrupol] -14403.054813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003801 eV
added-field ion interaction -26.686430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11301E+00 rms(broyden)= 0.11301E+00
rms(prec ) = 0.13276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
20.9277 3.5119 3.5119 2.2776 2.2776 1.8603 1.6265 1.6265 1.2630 1.2630
0.9734 0.9734 0.9650 0.9650 0.7887 0.7887 0.6621 0.6621 0.5959 0.5959
0.5216 0.4766 0.4766 0.4044 0.4044 0.3259 0.3259 0.3366 0.3298 0.1264
0.2860 0.2596 0.2596 0.2484 0.2381 0.2327 0.2327 0.1980 0.1868 0.1141
0.1723 0.1659 0.1659 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.96203919
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402518.44444102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61261873
PAW double counting = 61698.20646574 -60076.84329862
entropy T*S EENTRO = 0.00077083
eigenvalues EBANDS = -2380.35506971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43958587 eV
energy without entropy = -416.44035671 energy(sigma->0) = -416.43984282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.1412886E+00 (-0.4502117E-03)
number of electron 674.0000010 magnetization 1.9797292
augmentation part 200.1983424 magnetization 1.8450442
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.326007 electrons x Angstroem
Tr[quadrupol] -14402.195754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003109 eV
added-field ion interaction -23.162688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85715E-01 rms(broyden)= 0.85714E-01
rms(prec ) = 0.92600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
20.8000 3.5148 3.5148 3.0390 2.0675 1.8353 1.8353 1.0017 1.0017 0.8922
0.8922 0.8329 0.8329 0.7475 0.7475 0.5229 0.5229 0.5494 0.5319 0.5319
0.4285 0.4285 0.1005 0.1150 0.3499 0.3117 0.3117 0.2970 0.2897 0.2630
0.2460 0.2418 0.2331 0.2331 0.1875 0.1979 0.1734 0.1653 0.1687 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.48647405
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402496.89830550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38476915
PAW double counting = 61705.76829796 -60084.45943489
entropy T*S EENTRO = 0.00066182
eigenvalues EBANDS = -2405.28466604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58087447 eV
energy without entropy = -416.58153629 energy(sigma->0) = -416.58109508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12517
total energy-change (2. order) :-0.1488194E+00 (-0.8459419E-03)
number of electron 674.0000010 magnetization 1.0211649
augmentation part 200.2085170 magnetization 0.7653720
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.275518 electrons x Angstroem
Tr[quadrupol] -14400.962477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002221 eV
added-field ion interaction -17.931395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73356E-01 rms(broyden)= 0.73355E-01
rms(prec ) = 0.76529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
21.4413 3.5488 3.5488 3.2987 2.1384 2.1384 1.7859 1.0078 1.0078 0.8945
0.8945 1.0075 0.8643 0.8643 0.6420 0.6420 0.5449 0.5449 0.5507 0.5507
0.4762 0.4078 0.4078 0.1058 0.1058 0.3348 0.3114 0.3114 0.2953 0.2887
0.2624 0.2459 0.2423 0.2331 0.2331 0.1873 0.1732 0.1653 0.1686 0.1677
0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.71865526
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402466.22172836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11493993
PAW double counting = 61718.03802611 -60096.82856070
entropy T*S EENTRO = 0.00087349
eigenvalues EBANDS = -2440.97322853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72969382 eV
energy without entropy = -416.73056731 energy(sigma->0) = -416.72998499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12232
total energy-change (2. order) :-0.1249962E+00 (-0.9318408E-03)
number of electron 674.0000010 magnetization 0.7582357
augmentation part 200.2185727 magnetization 0.6632271
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.277837 electrons x Angstroem
Tr[quadrupol] -14400.619949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002258 eV
added-field ion interaction -16.424420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47956E-01 rms(broyden)= 0.47955E-01
rms(prec ) = 0.51864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
21.4008 3.5006 3.5006 3.5662 2.3240 2.3240 1.4412 1.4412 1.0125 1.0125
0.8927 0.8927 0.8526 0.8526 0.7023 0.7023 0.5535 0.5535 0.5399 0.5399
0.4957 0.4711 0.4228 0.1035 0.1035 0.3646 0.3119 0.3119 0.3191 0.2903
0.2903 0.1871 0.1653 0.1730 0.1675 0.1686 0.1980 0.2627 0.2463 0.2419
0.2332 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.22559241
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402454.48000908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90200187
PAW double counting = 61712.10334864 -60090.93443811
entropy T*S EENTRO = 0.00042062
eigenvalues EBANDS = -2454.09293541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85469007 eV
energy without entropy = -416.85511069 energy(sigma->0) = -416.85483028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.5009606E-01 (-0.3291337E-03)
number of electron 674.0000010 magnetization 0.7407811
augmentation part 200.2154221 magnetization 0.6724894
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.278580 electrons x Angstroem
Tr[quadrupol] -14400.412663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002270 eV
added-field ion interaction -14.805991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41236E-01 rms(broyden)= 0.41236E-01
rms(prec ) = 0.44701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
21.2523 3.9482 3.4626 3.4626 2.3650 2.3650 1.5286 1.5286 1.0160 1.0160
0.8902 0.8902 0.8482 0.8482 0.7775 0.7775 0.5583 0.5583 0.5447 0.5447
0.5265 0.5265 0.1026 0.1026 0.4054 0.4054 0.3362 0.3106 0.3106 0.1653
0.1689 0.1672 0.1726 0.1870 0.3016 0.2888 0.1979 0.2643 0.2643 0.2462
0.2416 0.2332 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.84400967
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402449.06051621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82700421
PAW double counting = 61710.13495342 -60088.93850527
entropy T*S EENTRO = 0.00040369
eigenvalues EBANDS = -2461.13346463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90478613 eV
energy without entropy = -416.90518982 energy(sigma->0) = -416.90492069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) :-0.3896511E-01 (-0.3149150E-03)
number of electron 674.0000010 magnetization 0.5908614
augmentation part 200.2049412 magnetization 0.5020838
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.281375 electrons x Angstroem
Tr[quadrupol] -14400.210804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction -14.114987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34512E-01 rms(broyden)= 0.34511E-01
rms(prec ) = 0.37367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
21.3706 4.7654 3.4622 3.4622 2.7070 1.9356 1.9356 1.3565 1.3565 1.0210
1.0210 0.8740 0.8740 0.8528 0.8528 0.5732 0.5732 0.6735 0.6278 0.6278
0.5391 0.5391 0.4391 0.4391 0.1026 0.1026 0.3861 0.3364 0.3114 0.3114
0.2927 0.2927 0.1653 0.1689 0.1672 0.1726 0.1871 0.1978 0.2640 0.2330
0.2330 0.2426 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.53496755
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402446.52840910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78308688
PAW double counting = 61711.07148946 -60089.82741055
entropy T*S EENTRO = 0.00040469
eigenvalues EBANDS = -2464.39920916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94375124 eV
energy without entropy = -416.94415594 energy(sigma->0) = -416.94388614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) :-0.6106498E-01 (-0.4528255E-03)
number of electron 674.0000010 magnetization 0.4250611
augmentation part 200.1947542 magnetization 0.3461128
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.291834 electrons x Angstroem
Tr[quadrupol] -14400.107575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002492 eV
added-field ion interaction -12.898218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28686E-01 rms(broyden)= 0.28686E-01
rms(prec ) = 0.31061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
13.6161 4.9319 3.4204 3.4204 2.6450 1.7529 1.7529 1.1620 1.1620 0.8713
0.8713 0.8777 0.6684 0.6684 0.6771 0.6771 0.5690 0.5690 0.4911 0.4431
0.4355 0.4355 0.0770 0.1036 0.3697 0.3275 0.3275 0.1651 0.1663 0.1682
0.1760 0.1978 0.2150 0.2988 0.2929 0.2727 0.2334 0.2496 0.2445 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75156159
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402445.53846173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71710518
PAW double counting = 61711.49301864 -60090.20856202
entropy T*S EENTRO = 0.00041299
eigenvalues EBANDS = -2466.64121985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00481623 eV
energy without entropy = -417.00522922 energy(sigma->0) = -417.00495389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.5334607E-01 (-0.2481234E-03)
number of electron 674.0000010 magnetization 0.0370968
augmentation part 200.1902432 magnetization -0.0187803
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.301716 electrons x Angstroem
Tr[quadrupol] -14400.180661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002663 eV
added-field ion interaction -9.734175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21003E-01 rms(broyden)= 0.21003E-01
rms(prec ) = 0.23398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
15.1854 5.6640 3.4085 3.4085 2.6409 1.9584 1.9584 1.1696 1.1696 0.8730
0.8730 0.9301 0.7085 0.7085 0.6665 0.6665 0.5731 0.5731 0.5896 0.0810
0.4792 0.4294 0.4294 0.4206 0.1026 0.3346 0.3346 0.1650 0.1663 0.1683
0.1756 0.1978 0.2147 0.3114 0.2995 0.2936 0.2728 0.2512 0.2334 0.2446
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91543279
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402444.74873149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65440065
PAW double counting = 61712.24826660 -60090.95335327
entropy T*S EENTRO = 0.00039104
eigenvalues EBANDS = -2470.59589759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05816230 eV
energy without entropy = -417.05855334 energy(sigma->0) = -417.05829265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.4125306E-01 (-0.1838326E-03)
number of electron 674.0000010 magnetization -0.0564210
augmentation part 200.1917929 magnetization -0.0381539
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.331701 electrons x Angstroem
Tr[quadrupol] -14399.546767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003219 eV
added-field ion interaction -24.556945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20055E-01 rms(broyden)= 0.20053E-01
rms(prec ) = 0.23441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
16.2342 5.9631 3.3748 3.3748 2.6635 2.0157 2.0157 1.1811 1.1811 0.8658
0.8658 0.9421 0.7209 0.7209 0.7208 0.6540 0.6540 0.5623 0.5623 0.5405
0.4576 0.4576 0.0767 0.4261 0.1027 0.3843 0.3276 0.3276 0.1650 0.1664
0.1684 0.1746 0.1978 0.2152 0.3019 0.2991 0.2878 0.2729 0.2529 0.2334
0.2437 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.09210691
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402446.80099188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59904843
PAW double counting = 61710.79148223 -60089.51947290
entropy T*S EENTRO = 0.00039674
eigenvalues EBANDS = -2453.68331387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09941536 eV
energy without entropy = -417.09981210 energy(sigma->0) = -417.09954761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.3275486E-01 (-0.6682918E-04)
number of electron 674.0000010 magnetization -0.1244828
augmentation part 200.1901599 magnetization -0.0947263
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.353367 electrons x Angstroem
Tr[quadrupol] -14399.198055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003653 eV
added-field ion interaction -32.486754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29331E-01 rms(broyden)= 0.29330E-01
rms(prec ) = 0.39648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
17.6295 5.9926 3.2227 3.2227 2.6632 1.9860 1.9860 1.2030 1.2030 0.8739
0.8739 1.0600 1.0600 0.7080 0.7080 0.6546 0.6546 0.6019 0.6019 0.5666
0.0582 0.4974 0.4263 0.4205 0.4205 0.1059 0.3376 0.3376 0.3235 0.1650
0.1663 0.1686 0.1744 0.1979 0.2150 0.3023 0.2893 0.2819 0.2663 0.2334
0.2523 0.2437 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.16186390
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402448.28518246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56642361
PAW double counting = 61711.10190238 -60089.83920866
entropy T*S EENTRO = 0.00036383
eigenvalues EBANDS = -2444.25966180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13217022 eV
energy without entropy = -417.13253405 energy(sigma->0) = -417.13229150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) :-0.2885572E-01 (-0.2978621E-04)
number of electron 674.0000010 magnetization -0.1495168
augmentation part 200.1883940 magnetization -0.1084695
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.365296 electrons x Angstroem
Tr[quadrupol] -14399.113435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003904 eV
added-field ion interaction -35.763265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25497E-01 rms(broyden)= 0.25497E-01
rms(prec ) = 0.34606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
18.4354 6.3465 3.1905 3.1905 2.6809 2.1711 2.1711 1.5398 1.2108 1.2108
0.8810 0.8810 0.9185 0.7981 0.6577 0.6577 0.6871 0.6871 0.5664 0.5664
0.5872 0.0720 0.4638 0.4638 0.1047 0.4263 0.3907 0.3449 0.1650 0.1663
0.1685 0.1729 0.3255 0.3177 0.1977 0.2146 0.3015 0.2934 0.2758 0.2647
0.2333 0.2513 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.88510219
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402450.20395091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53942368
PAW double counting = 61711.57165531 -60090.31406176
entropy T*S EENTRO = 0.00042432
eigenvalues EBANDS = -2439.06094776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16102594 eV
energy without entropy = -417.16145026 energy(sigma->0) = -417.16116738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.3399004E-01 (-0.3256199E-04)
number of electron 674.0000010 magnetization -0.0444800
augmentation part 200.1856340 magnetization -0.0006594
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.375390 electrons x Angstroem
Tr[quadrupol] -14399.116015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004123 eV
added-field ion interaction -37.871506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15572E-01 rms(broyden)= 0.15571E-01
rms(prec ) = 0.19021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
14.6972 6.6732 2.3853 2.3853 2.5068 2.5068 1.5310 1.5310 1.2429 0.8226
0.8226 0.8177 0.8177 0.7784 0.6027 0.6027 0.5946 0.5946 0.4941 0.4941
0.0521 0.4459 0.1079 0.3975 0.3573 0.1713 0.1657 0.1657 0.1677 0.2071
0.3412 0.3217 0.3141 0.2922 0.2779 0.2334 0.2450 0.2461 0.2549 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.77664280
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402452.88796247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50933978
PAW double counting = 61711.79231083 -60090.53362546
entropy T*S EENTRO = 0.00050909
eigenvalues EBANDS = -2434.27355953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19501598 eV
energy without entropy = -417.19552507 energy(sigma->0) = -417.19518568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.2325873E-01 (-0.3247901E-04)
number of electron 674.0000010 magnetization 0.0304925
augmentation part 200.1835310 magnetization 0.0499547
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.384276 electrons x Angstroem
Tr[quadrupol] -14399.231669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004320 eV
added-field ion interaction -37.621472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73670E-02 rms(broyden)= 0.73663E-02
rms(prec ) = 0.84085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
14.7435 7.6604 2.4205 2.4205 2.5751 2.5751 1.4915 1.4915 1.2162 0.8165
0.8165 0.9030 0.9030 0.7230 0.7230 0.6232 0.6232 0.5832 0.5832 0.4909
0.4909 0.0469 0.4447 0.1081 0.3986 0.3549 0.1714 0.1657 0.1657 0.1676
0.2065 0.3319 0.3186 0.2930 0.2877 0.2768 0.2335 0.2549 0.2451 0.2458
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.02647874
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402455.56216019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48946189
PAW double counting = 61711.47976535 -60090.21914074
entropy T*S EENTRO = 0.00047987
eigenvalues EBANDS = -2431.85448862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21827472 eV
energy without entropy = -417.21875458 energy(sigma->0) = -417.21843467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.1307761E-01 (-0.2024986E-04)
number of electron 674.0000010 magnetization 0.0639033
augmentation part 200.1827496 magnetization 0.0641588
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.390223 electrons x Angstroem
Tr[quadrupol] -14399.304900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004455 eV
added-field ion interaction -37.039426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60648E-02 rms(broyden)= 0.60645E-02
rms(prec ) = 0.73471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
14.7499 8.4351 2.3792 2.3792 2.5941 2.5941 1.5595 1.5595 1.2128 1.0781
1.0781 0.8070 0.8070 0.7749 0.7749 0.5955 0.5955 0.0469 0.5849 0.5849
0.5086 0.5086 0.4502 0.1082 0.4179 0.3830 0.1720 0.1657 0.1657 0.1676
0.2065 0.3436 0.3247 0.3176 0.2924 0.2816 0.2744 0.2549 0.2335 0.2460
0.2442 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.60838975
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402456.80599126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47709817
PAW double counting = 61710.88343401 -60089.61932033
entropy T*S EENTRO = 0.00046443
eigenvalues EBANDS = -2431.19675608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23135232 eV
energy without entropy = -417.23181676 energy(sigma->0) = -417.23150713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9646
total energy-change (2. order) :-0.6574205E-02 (-0.1055682E-04)
number of electron 674.0000010 magnetization 0.0260818
augmentation part 200.1825949 magnetization 0.0158606
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.395204 electrons x Angstroem
Tr[quadrupol] -14399.387771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004569 eV
added-field ion interaction -36.333039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59220E-02 rms(broyden)= 0.59218E-02
rms(prec ) = 0.74533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
14.7658 8.8084 2.4272 2.4272 2.6540 2.6540 1.9973 1.6267 1.2605 1.0488
1.0488 0.8122 0.8122 0.8067 0.8067 0.7213 0.6397 0.6397 0.5723 0.5723
0.0470 0.4691 0.4691 0.4488 0.1082 0.3988 0.3639 0.1727 0.1657 0.1657
0.1675 0.2068 0.3372 0.3258 0.3112 0.2924 0.2810 0.2705 0.2538 0.2336
0.2460 0.2440 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.31466287
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402457.96522214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47075549
PAW double counting = 61710.16445689 -60088.89850323
entropy T*S EENTRO = 0.00046717
eigenvalues EBANDS = -2430.74587256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23792653 eV
energy without entropy = -417.23839370 energy(sigma->0) = -417.23808225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8076
total energy-change (2. order) :-0.2158035E-02 (-0.3771004E-05)
number of electron 674.0000010 magnetization 0.0128225
augmentation part 200.1834944 magnetization 0.0077580
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.396759 electrons x Angstroem
Tr[quadrupol] -14399.483507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004605 eV
added-field ion interaction -35.292206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45294E-02 rms(broyden)= 0.45292E-02
rms(prec ) = 0.54427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
15.1468 8.9942 2.5006 2.5006 2.8176 2.5798 2.4223 1.4826 1.3159 1.0672
1.0672 0.8110 0.8110 0.8799 0.8121 0.8121 0.6338 0.6338 0.5907 0.5907
0.0478 0.4778 0.4778 0.4515 0.4300 0.1085 0.3820 0.3524 0.1728 0.1657
0.1657 0.1675 0.2068 0.3313 0.3215 0.3042 0.2926 0.2797 0.2695 0.2540
0.2335 0.2406 0.2449 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.35545961
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402458.81985640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46989046
PAW double counting = 61709.07996588 -60087.81155288
entropy T*S EENTRO = 0.00047995
eigenvalues EBANDS = -2430.93580017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24008456 eV
energy without entropy = -417.24056452 energy(sigma->0) = -417.24024455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7769
total energy-change (2. order) :-0.1445777E-02 (-0.2831996E-05)
number of electron 674.0000010 magnetization -0.0060473
augmentation part 200.1833151 magnetization -0.0096445
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.398465 electrons x Angstroem
Tr[quadrupol] -14399.573106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004645 eV
added-field ion interaction -34.255165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37521E-02 rms(broyden)= 0.37518E-02
rms(prec ) = 0.41576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
12.5269 4.7494 3.0021 1.8630 1.8630 2.3444 1.9623 1.2891 1.2891 1.1450
0.8094 0.8094 0.8557 0.8557 0.7629 0.6319 0.6319 0.5679 0.5679 0.0502
0.0973 0.4646 0.4646 0.4126 0.1658 0.1658 0.1730 0.3851 0.2028 0.3408
0.3408 0.3260 0.2936 0.2936 0.2701 0.2682 0.2314 0.2482 0.2388 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.39246112
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402459.78588235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47020765
PAW double counting = 61708.77190934 -60087.50122838
entropy T*S EENTRO = 0.00048868
eigenvalues EBANDS = -2431.01081540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24153034 eV
energy without entropy = -417.24201902 energy(sigma->0) = -417.24169323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6766
total energy-change (2. order) :-0.5359987E-03 (-0.1236486E-05)
number of electron 674.0000010 magnetization -0.0052562
augmentation part 200.1833497 magnetization -0.0041451
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.400298 electrons x Angstroem
Tr[quadrupol] -14399.656725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004688 eV
added-field ion interaction -33.218352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36083E-02 rms(broyden)= 0.36081E-02
rms(prec ) = 0.39770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
12.7544 4.7329 3.2171 1.8444 1.8444 2.1763 2.1763 1.3297 1.3297 1.3030
0.8231 0.8231 0.8446 0.8446 0.7800 0.6351 0.6351 0.6085 0.6085 0.0493
0.4769 0.4769 0.0977 0.4168 0.3937 0.1658 0.1658 0.1728 0.3561 0.3370
0.3370 0.3113 0.2037 0.2133 0.2920 0.2764 0.2695 0.2316 0.2544 0.2468
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.42923084
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402460.45949600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46929897
PAW double counting = 61708.62567629 -60087.35631289
entropy T*S EENTRO = 0.00049826
eigenvalues EBANDS = -2431.37229079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24206634 eV
energy without entropy = -417.24256460 energy(sigma->0) = -417.24223242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.4687150E-03 (-0.8688031E-06)
number of electron 674.0000010 magnetization 0.0123797
augmentation part 200.1830885 magnetization 0.0138963
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.401871 electrons x Angstroem
Tr[quadrupol] -14399.738291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004725 eV
added-field ion interaction -32.149870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31461E-02 rms(broyden)= 0.31459E-02
rms(prec ) = 0.36008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
12.6881 4.6680 3.3906 1.9008 1.9008 2.2634 2.2634 1.4174 1.4174 1.2950
0.8282 0.8282 0.8379 0.8379 0.7641 0.7641 0.6466 0.6466 0.6125 0.0457
0.4970 0.4970 0.1012 0.4568 0.4045 0.3763 0.3407 0.3407 0.1658 0.1658
0.1732 0.1795 0.2032 0.3241 0.2952 0.2871 0.2721 0.2647 0.2320 0.2395
0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.49767611
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402461.14200284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46937840
PAW double counting = 61708.74856566 -60087.48063864
entropy T*S EENTRO = 0.00049201
eigenvalues EBANDS = -2431.75733474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24253505 eV
energy without entropy = -417.24302706 energy(sigma->0) = -417.24269906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6902
total energy-change (2. order) :-0.5049572E-03 (-0.1167441E-05)
number of electron 674.0000010 magnetization -0.0004253
augmentation part 200.1825135 magnetization -0.0022173
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.404367 electrons x Angstroem
Tr[quadrupol] -14399.761515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004784 eV
added-field ion interaction -32.349582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25727E-02 rms(broyden)= 0.25724E-02
rms(prec ) = 0.28709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
12.8183 4.6531 3.7105 2.3909 2.3909 1.9028 1.9028 1.4575 1.4575 1.2633
0.8307 0.8307 0.8941 0.8941 0.8101 0.8101 0.6548 0.6548 0.5925 0.5925
0.0471 0.4758 0.4758 0.1019 0.4085 0.3706 0.3594 0.3381 0.3332 0.1658
0.1658 0.1709 0.1727 0.2037 0.3048 0.2928 0.2785 0.2681 0.2323 0.2323
0.2522 0.2479 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.29790538
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402461.97859864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46982085
PAW double counting = 61708.97285083 -60087.70570059
entropy T*S EENTRO = 0.00050299
eigenvalues EBANDS = -2430.72114982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24304001 eV
energy without entropy = -417.24354300 energy(sigma->0) = -417.24320767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) :-0.3052718E-03 (-0.7363422E-06)
number of electron 674.0000010 magnetization 0.0065617
augmentation part 200.1824491 magnetization 0.0074986
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.405983 electrons x Angstroem
Tr[quadrupol] -14399.845855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004822 eV
added-field ion interaction -31.267565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22346E-02 rms(broyden)= 0.22344E-02
rms(prec ) = 0.25743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
12.8815 4.4469 3.9576 1.9403 1.9403 2.3838 2.3838 1.6997 1.3207 1.3207
1.2508 0.8301 0.8301 0.7926 0.7926 0.8028 0.6733 0.6733 0.5961 0.5961
0.5291 0.0507 0.4733 0.4733 0.0989 0.4066 0.3802 0.1658 0.1658 0.1688
0.1730 0.3429 0.3312 0.3312 0.2022 0.2057 0.3024 0.2924 0.2786 0.2670
0.2307 0.2493 0.2477 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.37988354
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402462.65080091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46968427
PAW double counting = 61708.84479696 -60087.57799738
entropy T*S EENTRO = 0.00049685
eigenvalues EBANDS = -2431.13073759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24334528 eV
energy without entropy = -417.24384213 energy(sigma->0) = -417.24351090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) :-0.7990319E-04 (-0.4043365E-06)
number of electron 674.0000010 magnetization -0.0043465
augmentation part 200.1820863 magnetization -0.0051823
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.406968 electrons x Angstroem
Tr[quadrupol] -14399.851819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004845 eV
added-field ion interaction -31.343420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19506E-02 rms(broyden)= 0.19503E-02
rms(prec ) = 0.21711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
11.4545 4.0156 3.1579 2.1262 2.1262 1.5609 1.5609 1.3977 1.3977 1.1457
1.1457 0.8719 0.8719 0.7330 0.6340 0.6340 0.0343 0.5869 0.5050 0.5050
0.5134 0.1173 0.3903 0.3831 0.1663 0.1663 0.1705 0.1920 0.3468 0.3317
0.3168 0.3168 0.2255 0.2806 0.2806 0.2824 0.2725 0.2461 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.30400582
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402462.97029832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47012302
PAW double counting = 61708.94849113 -60087.68160688
entropy T*S EENTRO = 0.00049567
eigenvalues EBANDS = -2430.73596461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24342519 eV
energy without entropy = -417.24392085 energy(sigma->0) = -417.24359041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5341
total energy-change (2. order) :-0.3083239E-04 (-0.2326442E-06)
number of electron 674.0000010 magnetization 0.0078000
augmentation part 200.1821723 magnetization 0.0088295
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.407639 electrons x Angstroem
Tr[quadrupol] -14399.923163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004861 eV
added-field ion interaction -30.178833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19394E-02 rms(broyden)= 0.19391E-02
rms(prec ) = 0.21292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
11.5756 4.3221 2.9482 2.0598 2.0598 1.5553 1.5553 1.4683 1.4683 1.2293
1.2293 0.8780 0.8780 0.8158 0.6235 0.6235 0.5888 0.5050 0.5050 0.0351
0.5131 0.4300 0.1206 0.3749 0.3749 0.1662 0.1662 0.1704 0.1884 0.3408
0.3408 0.3231 0.2247 0.3073 0.2900 0.2873 0.2679 0.2679 0.2458 0.2492
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.46857712
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402463.28396726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46999907
PAW double counting = 61708.78307937 -60087.51617893
entropy T*S EENTRO = 0.00049680
eigenvalues EBANDS = -2431.58679118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24345602 eV
energy without entropy = -417.24395282 energy(sigma->0) = -417.24362162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5295
total energy-change (2. order) :-0.3179754E-04 (-0.2029140E-06)
number of electron 674.0000010 magnetization 0.0050324
augmentation part 200.1819002 magnetization 0.0034580
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.408411 electrons x Angstroem
Tr[quadrupol] -14399.929539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004880 eV
added-field ion interaction -30.236028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17991E-02 rms(broyden)= 0.17988E-02
rms(prec ) = 0.19887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
11.5513 4.4389 3.0145 2.1300 2.1300 1.5587 1.5587 1.4616 1.4616 1.1834
1.1834 1.0104 1.0104 0.8205 0.0353 0.6057 0.6057 0.5840 0.5840 0.5089
0.5089 0.5109 0.1289 0.3766 0.3766 0.1662 0.1662 0.1707 0.1878 0.3478
0.3359 0.3161 0.3161 0.2153 0.2940 0.2869 0.2725 0.2725 0.2633 0.2501
0.2501 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.41136367
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402463.54934931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47039462
PAW double counting = 61708.83864461 -60087.57155240
entropy T*S EENTRO = 0.00049298
eigenvalues EBANDS = -2431.26481096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24348782 eV
energy without entropy = -417.24398079 energy(sigma->0) = -417.24365214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.3070563E-05 (-0.1364824E-06)
number of electron 674.0000010 magnetization 0.0050324
augmentation part 200.1819002 magnetization 0.0034580
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.409358 electrons x Angstroem
Tr[quadrupol] -14399.937784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004902 eV
added-field ion interaction -30.306132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.34123643
Ewald energy TEWEN = 352476.47069567
-Hartree energ DENC = -402463.84125412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47042689
PAW double counting = 61708.81214266 -60087.54509325
entropy T*S EENTRO = 0.00049489
eigenvalues EBANDS = -2430.90276723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24348475 eV
energy without entropy = -417.24397964 energy(sigma->0) = -417.24364971
--------------------------------------------------------------------------------------------------------
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 -73.6791 2 -73.6663 3 -73.6731 4 -73.6693 5 -73.6841
6 -73.6783 7 -73.6783 8 -73.6818 9 -73.6721 10 -73.6680
11 -73.6736 12 -73.6576 13 -73.6699 14 -73.6544 15 -73.6850
16 -73.6793 17 -74.1850 18 -74.2025 19 -74.1935 20 -74.1881
21 -74.1774 22 -74.1933 23 -74.1937 24 -74.2125 25 -74.1980
26 -74.1865 27 -74.1848 28 -74.1823 29 -74.1916 30 -74.1872
31 -74.1841 32 -74.2057 33 -74.2503 34 -74.1822 35 -74.2183
36 -74.1948 37 -74.1705 38 -74.1770 39 -74.1857 40 -74.1739
41 -74.2057 42 -74.1889 43 -74.1958 44 -74.2002 45 -74.1822
46 -74.1926 47 -74.1998 48 -74.1788 49 -73.8893 50 -73.6289
51 -73.6973 52 -73.6569 53 -73.7098 54 -73.6727 55 -73.6979
56 -73.6831 57 -73.6620 58 -73.6877 59 -73.6725 60 -73.6958
61 -73.7066 62 -73.7083 63 -73.6839 64 -73.6801 65 -40.5904
66 -40.3581 67 -39.5512 68 -39.7198 69 -77.2728 70 -75.9735
71 -77.1629 72 -77.1226 73 -95.3406
E-fermi : -0.0237 XC(G=0): -5.1717 alpha+bet : -5.4288
Fermi energy: -0.0236665865
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8909 1.00000
2 -21.7490 1.00000
3 -21.4148 1.00000
4 -20.5155 1.00000
5 -11.0764 1.00000
6 -9.6330 1.00000
7 -9.4746 1.00000
8 -8.3814 1.00000
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10 -7.7976 1.00000
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21 -6.8688 1.00000
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25 -6.7169 1.00000
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36 -6.2403 1.00000
37 -5.9758 1.00000
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74 -5.1202 1.00000
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294 -1.0554 1.00000
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311 -0.3613 1.00000
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315 -0.3038 1.00000
316 -0.2423 1.00000
317 -0.2280 1.00000
318 -0.1989 1.00000
319 -0.1579 1.00049
320 -0.1551 1.00064
321 -0.1527 1.00080
322 -0.0478 0.86015
323 -0.0434 0.80657
324 -0.0011 0.15771
325 0.0012 0.13152
326 0.0055 0.08750
327 0.0122 0.03438
328 0.0139 0.02375
329 0.0178 0.00270
330 0.0212 -0.01110
331 0.0229 -0.01637
332 0.0275 -0.02746
333 0.0342 -0.03470
334 0.0393 -0.03529
335 0.0506 -0.02834
336 0.0764 -0.00796
337 0.0771 -0.00760
338 0.0788 -0.00679
339 0.2129 -0.00000
340 0.2200 -0.00000
341 0.2319 -0.00000
342 0.2371 -0.00000
343 0.2491 -0.00000
344 0.2538 -0.00000
345 0.2552 -0.00000
346 0.2571 -0.00000
347 0.2720 -0.00000
348 0.2730 -0.00000
349 0.2765 -0.00000
350 0.2821 -0.00000
351 0.2838 -0.00000
352 0.2903 -0.00000
353 0.3232 -0.00000
354 0.4091 -0.00000
355 0.5516 -0.00000
356 0.5543 -0.00000
357 0.5600 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70349
E6 (eV) : -19.9337
E8 (eV) : -17.7698
% 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 388141.80805387449.01277************ -401.14596 -88.03973 41.12225
Hartree398436.83248397856.28744************ -253.30875 -47.77509 83.24553
E(xc) -2990.63097 -2990.96680 -3010.34861 -0.55332 -0.15536 -0.19310
Local ************************804743.52321 633.81409 134.77824 -122.41123
n-local 306.71484 308.43430 244.98274 -0.69575 -1.14094 -1.01089
augment 3336.42734 3335.63990 3451.47369 0.85726 0.10138 -0.46973
Kinetic 9849.02663 9849.91486 10185.02391 20.50176 0.59476 -1.39059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67700 -39.62413 -26.65555 0.02408 0.01542 -0.02295
-------------------------------------------------------------------------------------
Total -66.19013 -65.97844 2.47795 -0.50660 -1.62133 -1.13070
in kB -34.29026 -34.18059 1.28372 -0.26245 -0.83994 -0.58576
external pressure = -22.40 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
-----------------------------------------------------------------------------------------------
-.992E+00 0.398E+00 0.287E+04 0.977E+00 -.357E+00 -.287E+04 0.204E-01 -.438E-01 -.996E+00 -.211E-03 0.941E-03 -.173E-01
-.429E+00 -.223E+01 0.287E+04 0.433E+00 0.223E+01 -.287E+04 -.434E-02 0.115E-02 -.102E+01 0.206E-02 -.302E-02 -.183E-01
-.577E+00 -.311E+00 0.287E+04 0.566E+00 0.327E+00 -.287E+04 0.390E-02 -.199E-01 -.107E+01 0.150E-02 -.458E-03 -.187E-01
-.948E-01 -.290E+01 0.287E+04 0.814E-01 0.288E+01 -.287E+04 0.903E-02 0.210E-01 -.107E+01 0.194E-03 -.255E-02 -.193E-01
-.230E+00 0.217E+01 0.287E+04 0.227E+00 -.216E+01 -.287E+04 0.107E-01 -.236E-01 -.105E+01 -.158E-02 0.332E-02 -.185E-01
-.698E+00 -.660E+00 0.286E+04 0.683E+00 0.615E+00 -.286E+04 0.122E-01 0.400E-01 -.109E+01 -.172E-02 0.248E-03 -.193E-01
-.141E+01 0.244E+01 0.287E+04 0.139E+01 -.242E+01 -.287E+04 0.263E-01 -.235E-01 -.109E+01 -.536E-03 0.245E-02 -.187E-01
-.246E-04 -.906E+00 0.286E+04 -.207E-01 0.873E+00 -.286E+04 0.175E-01 0.372E-01 -.107E+01 0.602E-03 -.724E-03 -.196E-01
0.131E+00 -.225E+01 0.287E+04 -.156E+00 0.223E+01 -.287E+04 0.312E-01 0.150E-01 -.105E+01 -.195E-02 -.133E-02 -.185E-01
0.527E+00 0.599E+00 0.287E+04 -.537E+00 -.551E+00 -.287E+04 0.127E-01 -.490E-01 -.101E+01 -.164E-02 0.175E-02 -.180E-01
-.650E-01 -.160E+01 0.287E+04 0.600E-01 0.159E+01 -.287E+04 0.756E-02 0.563E-02 -.100E+01 -.307E-03 -.172E-02 -.176E-01
0.808E+00 0.266E+00 0.288E+04 -.825E+00 -.212E+00 -.288E+04 0.149E-01 -.563E-01 -.107E+01 0.353E-03 0.367E-03 -.192E-01
-.212E+00 0.221E+00 0.287E+04 0.220E+00 -.275E+00 -.287E+04 -.421E-02 0.508E-01 -.107E+01 -.879E-03 -.556E-03 -.187E-01
0.252E+00 0.236E+01 0.288E+04 -.256E+00 -.236E+01 -.287E+04 -.697E-03 -.566E-02 -.100E+01 0.157E-02 0.988E-03 -.192E-01
0.678E+00 0.557E+00 0.286E+04 -.666E+00 -.569E+00 -.286E+04 -.107E-01 0.986E-02 -.995E+00 0.199E-02 -.163E-02 -.188E-01
0.139E+01 0.222E+01 0.287E+04 -.138E+01 -.221E+01 -.287E+04 -.535E-02 -.912E-02 -.101E+01 0.547E-03 0.192E-02 -.193E-01
0.304E+00 -.218E+01 0.106E+04 -.311E+00 0.219E+01 -.106E+04 0.944E-02 -.117E-01 -.364E+00 -.153E-02 0.230E-03 -.367E-01
-.261E+01 0.817E-01 0.106E+04 0.263E+01 -.450E-01 -.106E+04 -.149E-01 -.367E-01 -.415E+00 -.437E-04 0.330E-02 -.367E-01
-.288E+01 -.376E+01 0.106E+04 0.291E+01 0.376E+01 -.106E+04 -.345E-01 0.401E-02 -.400E+00 0.286E-02 -.915E-03 -.374E-01
0.317E+01 0.112E+01 0.106E+04 -.315E+01 -.110E+01 -.106E+04 -.120E-02 -.210E-01 -.347E+00 -.243E-02 0.302E-02 -.368E-01
0.377E+00 0.930E+00 0.105E+04 -.359E+00 -.929E+00 -.105E+04 -.215E-01 0.577E-02 -.374E+00 0.207E-02 -.312E-02 -.365E-01
0.366E+01 0.441E+01 0.105E+04 -.350E+01 -.434E+01 -.104E+04 -.159E+00 -.485E-01 -.572E+00 0.144E-02 -.408E-03 -.365E-01
-.566E+00 -.261E+01 0.106E+04 0.601E+00 0.264E+01 -.106E+04 -.336E-01 -.223E-01 -.353E+00 0.168E-02 -.230E-02 -.369E-01
-.622E+00 0.227E+01 0.105E+04 0.706E+00 -.223E+01 -.105E+04 -.746E-01 -.287E-01 -.494E+00 -.119E-02 0.183E-02 -.363E-01
-.369E+01 -.426E+00 0.108E+04 0.368E+01 0.434E+00 -.108E+04 0.174E-01 0.578E-02 -.359E+00 0.177E-02 0.949E-03 -.378E-01
-.474E+00 -.587E+01 0.108E+04 0.455E+00 0.582E+01 -.108E+04 0.265E-01 0.594E-01 -.351E+00 0.100E-02 -.740E-03 -.380E-01
0.331E+01 0.107E+01 0.108E+04 -.333E+01 -.109E+01 -.108E+04 0.190E-01 0.278E-01 -.272E+00 0.702E-03 0.653E-03 -.376E-01
0.273E+01 -.400E+01 0.107E+04 -.276E+01 0.396E+01 -.107E+04 0.455E-01 0.359E-01 -.337E+00 -.235E-02 0.815E-03 -.377E-01
-.354E+01 0.397E+01 0.106E+04 0.348E+01 -.398E+01 -.106E+04 0.649E-01 0.143E-01 -.408E+00 -.116E-02 0.709E-03 -.365E-01
0.341E+00 0.805E+00 0.105E+04 -.384E+00 -.824E+00 -.105E+04 0.527E-01 0.248E-01 -.417E+00 -.182E-02 -.163E-02 -.367E-01
0.115E+01 0.647E+01 0.106E+04 -.120E+01 -.649E+01 -.106E+04 0.445E-01 0.236E-01 -.379E+00 0.918E-03 -.132E-02 -.367E-01
-.357E+00 -.268E+01 0.106E+04 0.339E+00 0.265E+01 -.106E+04 0.249E-01 0.446E-01 -.450E+00 -.193E-02 -.110E-02 -.367E-01
0.133E+02 0.177E+02 -.766E+03 -.131E+02 -.175E+02 0.766E+03 -.238E+00 -.106E+00 -.107E+00 0.128E-02 -.132E-02 -.276E-01
0.138E+02 -.610E+01 -.739E+03 -.138E+02 0.608E+01 0.738E+03 0.560E-01 0.276E-01 0.358E+00 -.184E-02 0.941E-03 -.293E-01
0.867E+01 0.834E+01 -.786E+03 -.861E+01 -.834E+01 0.786E+03 -.281E-01 0.136E-01 0.280E+00 -.982E-03 0.125E-02 -.275E-01
0.220E+01 -.533E+01 -.775E+03 -.222E+01 0.532E+01 0.774E+03 0.221E-01 0.197E-01 0.395E+00 -.195E-02 0.212E-02 -.296E-01
0.179E+01 0.146E+02 -.784E+03 -.181E+01 -.146E+02 0.784E+03 0.257E-01 0.470E-01 0.344E+00 0.853E-04 -.178E-02 -.286E-01
-.407E+01 -.443E+01 -.789E+03 0.408E+01 0.444E+01 0.788E+03 -.573E-02 0.784E-02 0.395E+00 0.148E-02 -.111E-02 -.297E-01
0.246E+01 0.646E+01 -.790E+03 -.247E+01 -.649E+01 0.790E+03 0.128E-01 0.406E-01 0.387E+00 0.236E-02 -.174E-02 -.278E-01
0.672E+01 -.515E+01 -.777E+03 -.669E+01 0.521E+01 0.777E+03 -.119E-01 -.629E-01 0.432E+00 -.287E-02 0.245E-03 -.298E-01
-.150E+02 -.916E+01 -.745E+03 0.150E+02 0.915E+01 0.744E+03 0.234E-02 0.229E-01 0.283E+00 0.234E-02 0.846E-03 -.296E-01
-.914E+01 0.132E+02 -.738E+03 0.918E+01 -.133E+02 0.738E+03 -.572E-01 0.818E-01 0.333E+00 0.497E-03 -.449E-03 -.283E-01
-.184E+01 -.104E+02 -.710E+03 0.189E+01 0.104E+02 0.710E+03 -.454E-01 -.349E-01 0.333E+00 0.148E-02 -.338E-03 -.293E-01
-.943E+01 0.478E+01 -.766E+03 0.948E+01 -.494E+01 0.766E+03 -.554E-01 0.181E+00 0.465E+00 -.851E-03 0.215E-02 -.282E-01
-.674E+01 -.139E+02 -.752E+03 0.669E+01 0.141E+02 0.751E+03 0.526E-01 -.144E+00 0.542E+00 0.250E-02 -.103E-02 -.294E-01
-.136E+01 -.332E+00 -.793E+03 0.137E+01 0.345E+00 0.793E+03 -.231E-02 -.968E-02 0.309E+00 -.637E-03 -.163E-04 -.278E-01
0.392E+01 -.159E+02 -.756E+03 -.394E+01 0.160E+02 0.755E+03 0.249E-01 -.872E-01 0.458E+00 -.113E-02 0.448E-03 -.295E-01
-.303E+01 0.712E+01 -.786E+03 0.304E+01 -.712E+01 0.786E+03 -.261E-02 0.167E-01 0.351E+00 -.182E-02 -.188E-03 -.285E-01
0.131E+02 0.506E+02 -.237E+04 -.139E+02 -.515E+02 0.237E+04 0.901E+00 0.836E+00 0.288E+01 0.173E-02 -.110E-02 0.171E-01
0.226E+02 0.610E+02 -.261E+04 -.228E+02 -.614E+02 0.261E+04 0.116E+00 0.402E+00 0.928E+00 0.184E-02 0.612E-03 0.133E-01
0.652E+02 0.483E+02 -.252E+04 -.659E+02 -.488E+02 0.252E+04 0.710E+00 0.546E+00 0.227E+01 0.133E-02 -.699E-03 0.134E-01
-.183E+02 0.645E+02 -.258E+04 0.184E+02 -.648E+02 0.258E+04 -.465E-01 0.276E+00 0.786E+00 -.112E-02 0.209E-02 0.138E-01
0.190E+02 -.772E+02 -.246E+04 -.189E+02 0.780E+02 0.246E+04 -.535E-01 -.731E+00 0.126E+01 0.943E-03 -.152E-02 0.117E-01
0.764E+01 -.211E+02 -.263E+04 -.771E+01 0.211E+02 0.263E+04 0.869E-01 -.191E-01 0.820E+00 -.148E-02 0.844E-03 0.101E-01
0.459E+02 -.327E+02 -.258E+04 -.461E+02 0.329E+02 0.258E+04 0.281E+00 -.215E+00 0.105E+01 -.172E-02 0.123E-05 0.882E-02
0.562E+01 0.909E+01 -.265E+04 -.562E+01 -.912E+01 0.264E+04 0.126E-01 0.409E-01 0.920E+00 -.828E-03 0.548E-03 0.911E-02
0.157E+02 0.223E+02 -.265E+04 -.158E+02 -.224E+02 0.265E+04 0.391E-01 0.123E+00 0.910E+00 0.998E-03 0.538E-03 0.114E-01
0.688E+01 0.103E+02 -.262E+04 -.688E+01 -.103E+02 0.262E+04 0.125E-01 0.363E-01 0.944E+00 -.152E-02 0.108E-02 0.107E-01
-.207E+02 0.195E+02 -.264E+04 0.207E+02 -.196E+02 0.264E+04 -.568E-02 0.118E+00 0.851E+00 -.169E-02 0.180E-02 0.117E-01
-.712E+02 0.175E+02 -.251E+04 0.719E+02 -.177E+02 0.251E+04 -.772E+00 0.196E+00 0.835E+00 -.149E-02 0.235E-03 0.139E-01
-.854E+01 -.134E+02 -.264E+04 0.862E+01 0.135E+02 0.264E+04 -.864E-01 -.113E+00 0.861E+00 0.185E-02 -.448E-03 0.986E-02
-.397E+02 -.762E+02 -.248E+04 0.402E+02 0.769E+02 0.248E+04 -.438E+00 -.656E+00 0.258E+00 0.105E-02 -.244E-02 0.121E-01
-.460E+01 -.411E+02 -.263E+04 0.460E+01 0.412E+02 0.263E+04 0.813E-03 -.115E+00 0.822E+00 0.463E-03 -.355E-03 0.109E-01
-.278E+02 -.274E+02 -.263E+04 0.278E+02 0.274E+02 0.262E+04 -.409E-01 -.390E-01 0.873E+00 -.328E-03 -.566E-03 0.948E-02
-.674E+02 0.621E+02 -.302E+03 0.730E+02 -.673E+02 0.304E+03 -.573E+01 0.528E+01 -.173E+01 -.611E-03 -.175E-03 0.807E-02
-.490E+02 -.793E+02 -.292E+03 0.525E+02 0.858E+02 0.291E+03 -.370E+01 -.645E+01 0.145E+01 -.234E-03 -.112E-02 0.601E-02
-.463E+02 0.201E+02 -.299E+03 0.541E+02 -.223E+02 0.299E+03 -.780E+01 0.231E+01 0.265E-01 0.201E-02 -.753E-03 0.615E-02
0.166E+02 -.940E+02 -.304E+03 -.168E+02 0.102E+03 0.303E+03 0.850E-01 -.813E+01 0.505E+00 0.102E-02 -.531E-03 0.456E-02
0.801E+00 -.478E+00 -.177E+04 -.402E+02 -.338E+01 0.178E+04 0.393E+02 0.359E+01 -.356E+01 0.468E-03 -.536E-02 0.451E-01
0.168E+03 0.128E+02 -.184E+04 -.205E+03 -.404E+02 0.184E+04 0.367E+02 0.275E+02 -.497E+01 0.922E-02 -.295E-02 0.294E-01
-.299E+03 0.644E+02 -.152E+04 0.344E+03 -.656E+02 0.151E+04 -.452E+02 0.888E+00 0.182E+02 -.306E-01 0.517E-03 0.317E-01
0.148E+03 -.218E+03 -.154E+04 -.175E+03 0.260E+03 0.154E+04 0.274E+02 -.420E+02 0.214E+01 0.180E-01 -.281E-01 0.181E-01
0.713E+02 0.227E+03 -.161E+04 -.745E+02 -.233E+03 0.161E+04 0.327E+01 0.587E+01 -.308E+01 0.240E-02 0.586E-02 0.133E-01
-----------------------------------------------------------------------------------------------
-.448E+02 0.105E+02 -.782E+01 0.256E-12 0.199E-12 0.127E-10 0.448E+02 -.104E+02 0.881E+01 0.166E-02 -.320E-01 -.100E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00570 6.36797 0.01778 0.004500 -0.002080 -0.013719
9.62136 8.76731 0.01144 0.001920 -0.002045 -0.003093
8.23639 6.36800 0.01463 -0.006129 -0.004443 -0.038634
6.84759 8.76926 0.01612 -0.004265 -0.003369 -0.024987
12.39178 3.96567 0.02061 0.006039 -0.009704 -0.020180
11.00863 1.56375 0.02732 -0.003958 -0.004826 -0.015995
9.62209 3.96512 0.01835 -0.000471 -0.006833 -0.030401
2.69483 1.56761 0.02562 -0.002691 0.003390 -0.014868
15.16170 8.76736 0.01903 0.004068 -0.000508 -0.016304
13.77424 6.36753 0.01325 0.001377 0.000296 -0.012880
12.39090 8.76559 0.01752 0.002342 -0.004867 -0.000774
5.46043 6.36781 0.00826 -0.001300 -0.001912 -0.025769
8.23383 1.56113 0.02312 0.002775 -0.003643 -0.013994
6.84951 3.96339 0.01350 -0.002827 -0.003304 -0.018094
5.46265 1.56461 0.02922 0.002838 -0.004041 0.002749
4.07631 3.96359 0.02258 -0.000414 -0.002015 -0.016229
12.39255 7.16364 2.31630 0.000806 -0.001597 0.008402
11.01195 4.76152 2.31167 0.001444 0.003534 -0.018742
9.62492 7.16661 2.30953 -0.002331 0.009819 -0.014136
13.77984 4.76321 2.31142 0.015995 0.004393 0.011645
11.00951 9.56272 2.31977 -0.001191 0.003354 0.011326
4.09049 2.36875 2.33724 0.002882 0.014891 0.008692
8.24157 9.57261 2.30836 0.002480 0.007707 0.000727
12.40565 2.36503 2.32377 0.007926 0.006157 -0.004732
8.23892 4.76022 2.30085 0.008967 0.015216 -0.029471
6.84859 7.16612 2.29536 0.008325 0.010846 -0.018360
5.46601 4.76099 2.30275 -0.003440 0.009164 0.015427
15.16191 7.16303 2.30389 0.006441 0.000449 0.000782
9.62370 2.35987 2.31388 0.008334 0.002325 -0.023756
13.77638 9.56421 2.32151 0.007691 0.003386 -0.008823
6.85006 2.36384 2.32208 -0.004477 0.002499 -0.005563
16.55204 9.56743 2.31946 0.004198 0.004573 -0.011912
5.47455 3.16814 4.59718 0.030198 0.035749 0.007658
4.07466 5.56182 4.55158 0.024649 0.007759 -0.007191
2.70229 3.16232 4.59264 0.031062 0.019600 -0.002955
12.39294 5.55638 4.57242 0.002728 0.009617 -0.028615
6.84693 0.75999 4.58721 0.008113 0.016811 -0.026044
11.00808 7.96338 4.58081 0.008966 0.020302 -0.036491
4.08180 0.76698 4.58695 0.001635 0.008370 -0.024226
13.78101 7.96973 4.57102 0.008081 -0.003554 -0.017593
9.63408 5.56155 4.55399 0.001969 0.014419 -0.057229
8.24805 3.15397 4.55521 -0.015267 0.030257 -0.026472
6.86035 5.57176 4.53092 0.005381 -0.009689 0.007117
11.02487 3.14599 4.56548 -0.003575 0.028913 -0.047728
8.23561 7.98988 4.54567 0.004734 0.000026 -0.038234
1.31343 0.76922 4.58587 0.010484 0.003479 -0.031965
5.46570 7.97927 4.55436 0.002818 -0.005820 -0.029038
9.62593 0.76231 4.58350 0.005788 0.012113 -0.041781
6.84411 3.96039 6.81444 0.034067 -0.000024 0.045602
5.45768 1.54918 6.89465 0.009500 0.010072 0.002594
4.05255 3.97782 6.88099 0.041725 0.020900 0.070357
8.23881 1.55269 6.87241 0.024585 0.023713 -0.005504
5.46929 6.39513 6.79233 0.029775 0.001305 0.038998
15.16357 8.76751 6.88436 0.016009 0.015574 -0.018472
13.76816 6.37610 6.84683 0.012084 0.014821 0.028472
12.39408 8.76376 6.88804 0.006403 0.017018 -0.007368
2.69097 1.56013 6.89678 0.015426 0.013460 -0.005919
12.39335 3.96104 6.88384 0.011091 0.021077 -0.020384
11.01116 1.55690 6.89107 0.002722 0.020803 -0.022185
9.66266 3.95928 6.81762 -0.007329 0.024797 -0.011164
9.62837 8.77547 6.88305 -0.000340 0.001944 -0.027182
8.27121 6.41127 6.79314 -0.008811 -0.016316 0.028640
6.85569 8.77549 6.87714 0.007322 -0.001927 -0.037210
11.01608 6.36768 6.88157 0.005142 0.014687 -0.041739
8.23793 3.84601 9.25648 -0.176217 0.101555 -0.148620
8.01832 5.32566 8.84913 -0.178126 0.032107 -0.067431
5.55942 4.77051 9.42050 0.018473 0.026365 0.022887
4.63072 5.99878 9.36023 -0.104559 0.005177 -0.039482
7.51757 4.48889 9.04677 -0.063409 -0.274757 0.130323
4.61167 5.02301 9.42620 -0.016945 -0.181046 0.105006
8.75061 3.85424 11.25611 -0.018304 -0.296288 0.387052
6.65645 5.08956 11.76168 0.079969 -0.333292 0.250985
7.41628 3.85364 11.84137 0.064127 0.503109 0.084197
-----------------------------------------------------------------------------------
total drift: 0.000039 0.001524 -0.007316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9469701726 eV
energy without entropy= -454.9474650668 energy(sigma->0) = -454.94713514
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
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 7.791
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 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.273 7.198 7.835
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 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.836
25 0.366 0.275 7.197 7.838
26 0.366 0.274 7.199 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.198 7.837
30 0.365 0.272 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.187 7.831
34 0.366 0.273 7.200 7.839
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 7.200 7.836
41 0.367 0.275 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.367 0.275 7.200 7.842
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.198 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.198 7.787
50 0.374 0.212 7.210 7.795
51 0.362 0.212 7.206 7.779
52 0.375 0.214 7.209 7.798
53 0.376 0.219 7.217 7.812
54 0.375 0.215 7.203 7.794
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.202 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.203 7.795
59 0.375 0.215 7.203 7.793
60 0.378 0.218 7.217 7.814
61 0.377 0.218 7.199 7.794
62 0.384 0.224 7.220 7.828
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.151 0.629 0.350 2.130
66 1.147 0.641 0.345 2.133
67 1.171 0.652 0.350 2.172
68 1.178 0.632 0.350 2.160
69 0.148 0.639 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.156 0.621 0.000 0.776
73 0.521 0.698 0.107 1.327
--------------------------------------------------
tot 29.47 21.42 462.37 513.27
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 -0.000 -0.000
36 -0.000 -0.000 -0.000 -0.000
37 -0.000 -0.000 -0.000 -0.000
38 -0.000 -0.000 -0.000 -0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 -0.000 -0.000
41 -0.000 -0.000 -0.000 -0.000
42 -0.000 -0.000 -0.000 -0.000
43 -0.000 -0.000 -0.000 -0.000
44 -0.000 -0.000 -0.000 -0.000
45 -0.000 -0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 -0.000 -0.000 -0.000
48 -0.000 -0.000 -0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6771.100
User time (sec): 5330.071
System time (sec): 1441.029
Elapsed time (sec): 6774.008
Maximum memory used (kb): 200012.
Average memory used (kb): N/A
Minor page faults: 690504
Major page faults: 6
Voluntary context switches: 3436