iterations/neb1_max2_image04_iter38_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 2024.09.30 16:02:33
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 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 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 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 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.80
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 18 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 46 2.77 18 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 49 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.77
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 62 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.411 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.22 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.561 0.381 0.335- 71 1.08 69 1.55 73 1.87 66 2.04
66 0.459 0.573 0.305- 69 1.01 65 2.04 62 2.22
67 0.247 0.510 0.329- 70 0.98 68 1.54
68 0.102 0.643 0.329- 70 0.97 67 1.54
69 0.426 0.519 0.324- 66 1.01 65 1.55
70 0.151 0.547 0.318- 68 0.97 67 0.98
71 0.596 0.340 0.370- 65 1.08
72 0.350 0.459 0.399-
73 0.464 0.481 0.388- 65 1.87
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660875550 0.662988240 0.000651510
0.411106310 0.913012350 0.000554210
0.410997280 0.663103430 0.000574070
0.160839510 0.913070940 0.000844680
0.910902550 0.412895610 0.000703130
0.911193140 0.162723870 0.001044200
0.661075790 0.412878210 0.000700510
0.160997610 0.163094210 0.000717630
0.910939990 0.912999340 0.001035290
0.910673370 0.663140370 0.000544810
0.660865050 0.912958570 0.000794470
0.160900840 0.663045370 0.000496650
0.661065950 0.162742360 0.000890990
0.411149010 0.412813940 0.000642290
0.411106560 0.162779390 0.000849120
0.161005160 0.412860880 0.000507290
0.744470360 0.745828460 0.079732080
0.744740690 0.495541470 0.079684520
0.494484820 0.746149280 0.079608740
0.994558950 0.495802260 0.079436420
0.494609210 0.995812010 0.079947580
0.244779000 0.246002700 0.079789930
0.244585160 0.996314700 0.079619900
0.995013590 0.245702780 0.079945110
0.494606650 0.495803680 0.079511480
0.244436110 0.745857050 0.079584660
0.244532070 0.495718520 0.079334550
0.994616430 0.745654730 0.079690380
0.744884910 0.245457950 0.079877780
0.744485980 0.995772060 0.080045600
0.494618850 0.245742770 0.079858070
0.994921410 0.995258540 0.080295420
0.328379230 0.328475820 0.157333020
0.077854210 0.578473850 0.156727540
0.077996250 0.328453730 0.157471320
0.827938940 0.578208660 0.157198370
0.578117950 0.078852520 0.157821520
0.578038540 0.828796190 0.157593120
0.327911380 0.078990800 0.157660240
0.827758800 0.829254970 0.157492490
0.578535520 0.578491490 0.157112690
0.578934340 0.328337980 0.157264100
0.328189770 0.578629710 0.156789080
0.828674050 0.327906990 0.157546720
0.327465270 0.830017460 0.157017810
0.078003070 0.078697740 0.157782030
0.078334870 0.828236580 0.157872080
0.828319090 0.078499480 0.157939330
0.412454510 0.410321790 0.235439580
0.411732180 0.160991640 0.236901930
0.160557370 0.410553380 0.235488530
0.661772190 0.161375510 0.236998820
0.161289210 0.661418280 0.235548270
0.910974830 0.911838370 0.237129820
0.909370920 0.662423160 0.235474910
0.661043270 0.912034350 0.236946170
0.161296770 0.161039780 0.236897770
0.910776630 0.411498130 0.236641130
0.911320190 0.161473440 0.237100470
0.662356760 0.411247920 0.236335760
0.411336480 0.912063270 0.236704730
0.411848470 0.663617490 0.234967470
0.161571680 0.911994510 0.236825220
0.661352230 0.661794650 0.236631550
0.561069930 0.381297770 0.335466080
0.458991040 0.572860680 0.305314700
0.246512880 0.509649570 0.329018360
0.101950970 0.642826320 0.328992870
0.425953940 0.518978700 0.324293570
0.150596570 0.546676030 0.318463610
0.595926690 0.340164860 0.369548430
0.349589410 0.458943370 0.398990990
0.464029880 0.481386460 0.387526170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66087555 0.66298824 0.00065151
0.41110631 0.91301235 0.00055421
0.41099728 0.66310343 0.00057407
0.16083951 0.91307094 0.00084468
0.91090255 0.41289561 0.00070313
0.91119314 0.16272387 0.00104420
0.66107579 0.41287821 0.00070051
0.16099761 0.16309421 0.00071763
0.91093999 0.91299934 0.00103529
0.91067337 0.66314037 0.00054481
0.66086505 0.91295857 0.00079447
0.16090084 0.66304537 0.00049665
0.66106595 0.16274236 0.00089099
0.41114901 0.41281394 0.00064229
0.41110656 0.16277939 0.00084912
0.16100516 0.41286088 0.00050729
0.74447036 0.74582846 0.07973208
0.74474069 0.49554147 0.07968452
0.49448482 0.74614928 0.07960874
0.99455895 0.49580226 0.07943642
0.49460921 0.99581201 0.07994758
0.24477900 0.24600270 0.07978993
0.24458516 0.99631470 0.07961990
0.99501359 0.24570278 0.07994511
0.49460665 0.49580368 0.07951148
0.24443611 0.74585705 0.07958466
0.24453207 0.49571852 0.07933455
0.99461643 0.74565473 0.07969038
0.74488491 0.24545795 0.07987778
0.74448598 0.99577206 0.08004560
0.49461885 0.24574277 0.07985807
0.99492141 0.99525854 0.08029542
0.32837923 0.32847582 0.15733302
0.07785421 0.57847385 0.15672754
0.07799625 0.32845373 0.15747132
0.82793894 0.57820866 0.15719837
0.57811795 0.07885252 0.15782152
0.57803854 0.82879619 0.15759312
0.32791138 0.07899080 0.15766024
0.82775880 0.82925497 0.15749249
0.57853552 0.57849149 0.15711269
0.57893434 0.32833798 0.15726410
0.32818977 0.57862971 0.15678908
0.82867405 0.32790699 0.15754672
0.32746527 0.83001746 0.15701781
0.07800307 0.07869774 0.15778203
0.07833487 0.82823658 0.15787208
0.82831909 0.07849948 0.15793933
0.41245451 0.41032179 0.23543958
0.41173218 0.16099164 0.23690193
0.16055737 0.41055338 0.23548853
0.66177219 0.16137551 0.23699882
0.16128921 0.66141828 0.23554827
0.91097483 0.91183837 0.23712982
0.90937092 0.66242316 0.23547491
0.66104327 0.91203435 0.23694617
0.16129677 0.16103978 0.23689777
0.91077663 0.41149813 0.23664113
0.91132019 0.16147344 0.23710047
0.66235676 0.41124792 0.23633576
0.41133648 0.91206327 0.23670473
0.41184847 0.66361749 0.23496747
0.16157168 0.91199451 0.23682522
0.66135223 0.66179465 0.23663155
0.56106993 0.38129777 0.33546608
0.45899104 0.57286068 0.30531470
0.24651288 0.50964957 0.32901836
0.10195097 0.64282632 0.32899287
0.42595394 0.51897870 0.32429357
0.15059657 0.54667603 0.31846361
0.59592669 0.34016486 0.36954843
0.34958941 0.45894337 0.39899099
0.46402988 0.48138646 0.38752617
position of ions in cartesian coordinates (Angst):
11.00230197 6.36570567 0.01892794
9.61913158 8.76632124 0.01610114
8.23256540 6.36681167 0.01667812
6.84477366 8.76688379 0.02453999
12.38795028 3.96443220 0.02042762
11.00435772 1.56239915 0.03033653
9.61804979 3.96426513 0.02035151
2.68906868 1.56595498 0.02084888
15.16066494 8.76619632 0.03007767
13.77262847 6.36716635 0.01582804
12.38788336 8.76580487 0.02308127
5.45944960 6.36625420 0.01442888
8.23132535 1.56257668 0.02588541
6.84678057 3.96364804 0.01866007
5.46025613 1.56293223 0.02466898
4.07372120 3.96409873 0.01473800
12.38832972 7.16109905 2.31640925
11.00387366 4.75795942 2.31502752
9.61854376 7.16417941 2.31282593
13.77502913 4.76046341 2.30781962
11.00391549 9.56132518 2.32267005
4.07754347 2.36200386 2.31808993
8.23471076 9.56615178 2.31315015
12.39365594 2.35912417 2.32259829
8.23211639 4.76047704 2.31000029
6.84465903 7.16137356 2.31212635
5.45909272 4.75965937 2.30486005
15.16071085 7.15943097 2.31519777
9.61914735 2.35677342 2.32064219
13.77405252 9.56094160 2.32551776
6.84605172 2.35950813 2.32006957
16.54775814 9.55601102 2.33277564
5.46159631 3.15387252 4.57090375
4.06990209 5.55423768 4.55331309
2.68550307 3.15366042 4.57492170
12.38454560 5.55169145 4.56699184
6.84665020 0.75710533 4.58509585
11.00304434 7.95771672 4.57846028
4.07340180 0.75843304 4.58041028
13.77421085 7.96212171 4.57553673
9.62100295 5.55440705 4.56450263
8.23871138 3.15254904 4.56890145
6.84621114 5.55573418 4.55510098
11.00516113 3.14841087 4.57711225
8.23173388 7.96944279 4.56174614
1.30106907 0.75561921 4.58394857
5.45977810 7.95234360 4.58656474
9.61864789 0.75371561 4.58851851
6.84743941 3.93971957 6.84008772
5.45728202 1.54576708 6.88257252
4.05596509 3.94194319 6.84150984
8.23157830 1.54945282 6.88538740
5.45473573 6.35063164 6.84324543
15.15461543 8.75504923 6.88919327
13.75421253 6.36028003 6.84111414
12.38473590 8.75693094 6.88385780
2.68099681 1.54622930 6.88245166
12.37880736 3.95101424 6.87499565
10.99883462 1.55039310 6.88834058
9.62321435 3.94861184 6.86612391
9.61642228 8.75720861 6.87684338
8.24485212 6.37174743 6.82637179
6.84692402 8.75654841 6.88034391
11.00097027 6.35424537 6.87471733
8.33423037 3.66104439 9.74609883
8.26441128 5.50034263 8.87012851
5.55827983 4.89341886 9.55877701
4.69379508 6.17212026 9.55803646
7.59944028 4.98299284 9.42151046
4.70011969 5.24892976 9.25213606
8.49266555 3.26610526 10.73627331
6.41999166 4.40656144 11.59165070
7.81319370 4.62204958 11.25857002
--------------------------------------------------------------------------------------------------------
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 4614 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227097E+04 (-0.2538541E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.303848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847188
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404325.90334526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85459835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00152030
eigenvalues EBANDS = 2475.79030340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.09661432 eV
energy without entropy = 4227.09813462 energy(sigma->0) = 4227.09712109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4329945E+04 (-0.3927297E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.303848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847188
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404325.90334526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85459835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00061283
eigenvalues EBANDS = -1854.15674448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.84830043 eV
energy without entropy = -102.84891325 energy(sigma->0) = -102.84850470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3229047E+03 (-0.3023980E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.303848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847188
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404325.90334526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85459835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00706747
eigenvalues EBANDS = -2177.06787611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.75297741 eV
energy without entropy = -425.76004488 energy(sigma->0) = -425.75533324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8555366E+01 (-0.8446809E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.303848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847188
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404325.90334526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85459835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01049093
eigenvalues EBANDS = -2185.62666571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.30834355 eV
energy without entropy = -434.31883448 energy(sigma->0) = -434.31184053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3013181E+00 (-0.3004603E+00)
number of electron 674.0000009 magnetization 69.7829605
augmentation part 188.6928396 magnetization 54.6475987
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.303848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98755E+01 rms(broyden)= 0.98751E+01
rms(prec ) = 0.99441E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847188
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404325.90334526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85459835
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01075664
eigenvalues EBANDS = -2185.92824954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.60966168 eV
energy without entropy = -434.62041831 energy(sigma->0) = -434.61324722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9673
total energy-change (2. order) : 0.5686350E+02 (-0.1143005E+02)
number of electron 674.0000010 magnetization 66.5661817
augmentation part 198.4926758 magnetization 47.9345554
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.108134 electrons x Angstroem
Tr[quadrupol] -14383.274943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 0.928743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67805E+01 rms(broyden)= 0.67803E+01
rms(prec ) = 0.69927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58071524
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403602.31883954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.06570383
PAW double counting = 52005.66326700 -50296.80790367
entropy T*S EENTRO = 0.00158173
eigenvalues EBANDS = -2771.77687282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74616568 eV
energy without entropy = -377.74774741 energy(sigma->0) = -377.74669292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10070
total energy-change (2. order) :-0.1435297E+03 (-0.1773963E+02)
number of electron 674.0000009 magnetization 63.6810922
augmentation part 193.6078618 magnetization 52.7386734
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.150019 electrons x Angstroem
Tr[quadrupol] -14403.896554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135233 eV
added-field ion interaction -50.540206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93804E+01 rms(broyden)= 0.93800E+01
rms(prec ) = 0.10857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
1.3751 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.97687522
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404390.86546898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07187822
PAW double counting = 56950.24292533 -55286.25106464
entropy T*S EENTRO = -0.00669807
eigenvalues EBANDS = -2016.29045368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.27582406 eV
energy without entropy = -521.26912599 energy(sigma->0) = -521.27359137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) : 0.7584826E+02 (-0.8088874E+01)
number of electron 674.0000010 magnetization 62.2635445
augmentation part 199.5055517 magnetization 49.2527554
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.181693 electrons x Angstroem
Tr[quadrupol] -14397.582144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.139247 eV
added-field ion interaction 70.812729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65470E+01 rms(broyden)= 0.65463E+01
rms(prec ) = 0.83015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
1.6524 0.4976 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.32579730
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403856.92769347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.05202744
PAW double counting = 59959.21606429 -58329.05770512
entropy T*S EENTRO = -0.00853459
eigenvalues EBANDS = -2566.87369838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42755999 eV
energy without entropy = -445.41902540 energy(sigma->0) = -445.42471512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.4151175E+01 (-0.4232865E+01)
number of electron 674.0000009 magnetization 60.0647322
augmentation part 200.0703441 magnetization 47.4102537
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.179523 electrons x Angstroem
Tr[quadrupol] -14385.828511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138970 eV
added-field ion interaction -57.736592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69198E+01 rms(broyden)= 0.69195E+01
rms(prec ) = 0.96610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8034
2.0709 0.7185 0.2994 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.77675305
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403664.76508367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.09598172
PAW double counting = 60831.86302337 -59210.56544433
entropy T*S EENTRO = 0.00685732
eigenvalues EBANDS = -2625.83700475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.57873474 eV
energy without entropy = -449.58559206 energy(sigma->0) = -449.58102051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) : 0.5438925E+02 (-0.4348873E+01)
number of electron 674.0000010 magnetization 57.9903814
augmentation part 201.3606111 magnetization 40.0862342
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.066043 electrons x Angstroem
Tr[quadrupol] -14398.060466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033247 eV
added-field ion interaction 25.059324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43367E+01 rms(broyden)= 0.43364E+01
rms(prec ) = 0.51334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
2.2631 0.7653 0.3635 0.2621 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.67839217
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403879.69374976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.80483373
PAW double counting = 61813.86796371 -60201.14105823
entropy T*S EENTRO = 0.00448790
eigenvalues EBANDS = -2431.55653914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.18948707 eV
energy without entropy = -395.19397497 energy(sigma->0) = -395.19098304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9616
total energy-change (2. order) : 0.1838345E+02 (-0.7883129E+00)
number of electron 674.0000010 magnetization 57.0195908
augmentation part 201.0762160 magnetization 41.5895618
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.145861 electrons x Angstroem
Tr[quadrupol] -14398.271447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000622 eV
added-field ion interaction 2.993540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26090E+01 rms(broyden)= 0.26089E+01
rms(prec ) = 0.29279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.9692 0.8100 0.8100 0.2892 0.2892 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.64523224
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403944.31611265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82020812
PAW double counting = 62365.46849187 -60755.84186736
entropy T*S EENTRO = 0.00475865
eigenvalues EBANDS = -2323.43292681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.80603338 eV
energy without entropy = -376.81079204 energy(sigma->0) = -376.80761960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.1717581E+01 (-0.5373462E+00)
number of electron 674.0000010 magnetization 56.0651742
augmentation part 201.0283756 magnetization 40.8639854
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.050071 electrons x Angstroem
Tr[quadrupol] -14396.403075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 0.280660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20882E+01 rms(broyden)= 0.20881E+01
rms(prec ) = 0.23822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
1.8869 0.8752 0.8752 0.3924 0.2662 0.2662 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93290138
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403916.17846082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.95338595
PAW double counting = 61711.86883273 -60093.32551117
entropy T*S EENTRO = -0.00940403
eigenvalues EBANDS = -2357.17637919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08845259 eV
energy without entropy = -375.07904856 energy(sigma->0) = -375.08531791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10119
total energy-change (2. order) : 0.1957067E+00 (-0.2109020E+00)
number of electron 674.0000010 magnetization 54.7556486
augmentation part 200.8580850 magnetization 38.6312321
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.094340 electrons x Angstroem
Tr[quadrupol] -14395.992197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction -1.373216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12879E+01 rms(broyden)= 0.12879E+01
rms(prec ) = 0.13507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
1.9575 0.9203 0.9203 0.6422 0.2815 0.2815 0.1077 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.27883781
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403913.27624890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.11084172
PAW double counting = 61623.70209361 -60003.35540391
entropy T*S EENTRO = -0.00315073
eigenvalues EBANDS = -2358.19589807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.89274592 eV
energy without entropy = -374.88959519 energy(sigma->0) = -374.89169567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.2724649E+01 (-0.1012865E+00)
number of electron 674.0000010 magnetization 53.0669994
augmentation part 200.8281241 magnetization 36.8963182
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.244221 electrons x Angstroem
Tr[quadrupol] -14396.033762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001745 eV
added-field ion interaction -3.554892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11185E+01 rms(broyden)= 0.11184E+01
rms(prec ) = 0.11915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6530
1.9953 1.0056 1.0056 0.6409 0.1077 0.3138 0.3138 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09567730
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403924.59057034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.68829553
PAW double counting = 61746.66298522 -60127.11702778
entropy T*S EENTRO = -0.01614812
eigenvalues EBANDS = -2344.18678966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.61739531 eV
energy without entropy = -377.60124719 energy(sigma->0) = -377.61201260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.4207905E+01 (-0.9763064E-01)
number of electron 674.0000010 magnetization 50.3335982
augmentation part 200.7364999 magnetization 33.9826238
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.274161 electrons x Angstroem
Tr[quadrupol] -14396.424607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002199 eV
added-field ion interaction -3.990692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11047E+01 rms(broyden)= 0.11046E+01
rms(prec ) = 0.12410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.0018 1.1675 1.1675 0.6393 0.6393 0.3700 0.1077 0.2755 0.2755 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65942346
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403946.23337261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23612276
PAW double counting = 61794.79359016 -60175.01236487
entropy T*S EENTRO = 0.00070961
eigenvalues EBANDS = -2324.11559125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82530020 eV
energy without entropy = -381.82600981 energy(sigma->0) = -381.82553674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.6003229E+01 (-0.2412608E+00)
number of electron 674.0000010 magnetization 47.3877271
augmentation part 200.3831306 magnetization 31.8396379
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.130276 electrons x Angstroem
Tr[quadrupol] -14397.384141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction -1.896294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93973E+00 rms(broyden)= 0.93970E+00
rms(prec ) = 0.98918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
1.9691 1.3960 1.3960 0.9736 0.5868 0.5868 0.1077 0.2823 0.2823 0.2322
0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75552419
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403987.12543164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.86612152
PAW double counting = 61714.99057975 -60093.12715417
entropy T*S EENTRO = 0.00256585
eigenvalues EBANDS = -2290.03691704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.82852897 eV
energy without entropy = -387.83109483 energy(sigma->0) = -387.82938426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.4963673E+01 (-0.1437272E+00)
number of electron 674.0000010 magnetization 45.8569765
augmentation part 200.1605623 magnetization 31.0491606
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.028325 electrons x Angstroem
Tr[quadrupol] -14398.138016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.412299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78717E+00 rms(broyden)= 0.78714E+00
rms(prec ) = 0.83190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
1.9724 1.4116 1.4116 1.0750 0.5600 0.5600 0.3894 0.1077 0.2801 0.2801
0.2421 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23999195
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404017.35036027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.78308609
PAW double counting = 61625.68004003 -60002.15610408
entropy T*S EENTRO = -0.00124663
eigenvalues EBANDS = -2264.83379115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.79220150 eV
energy without entropy = -392.79095488 energy(sigma->0) = -392.79178596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.1204948E+01 (-0.3183251E-01)
number of electron 674.0000010 magnetization 43.2576512
augmentation part 200.1164117 magnetization 28.7268450
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.063078 electrons x Angstroem
Tr[quadrupol] -14398.307688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -0.918167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65708E+00 rms(broyden)= 0.65707E+00
rms(prec ) = 0.67933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.0038 2.0038 1.0210 1.0210 0.7704 0.7704 0.5712 0.1077 0.2802 0.2802
0.2812 0.2298 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73403131
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404024.08836925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.10191799
PAW double counting = 61605.27665101 -59981.46665835
entropy T*S EENTRO = -0.00396815
eigenvalues EBANDS = -2258.39693656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.99714946 eV
energy without entropy = -393.99318131 energy(sigma->0) = -393.99582674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.2786237E+01 (-0.6416551E-01)
number of electron 674.0000010 magnetization 40.5136170
augmentation part 200.1188101 magnetization 26.8527971
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.119954 electrons x Angstroem
Tr[quadrupol] -14398.474523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -1.030257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62970E+00 rms(broyden)= 0.62969E+00
rms(prec ) = 0.65652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
2.2186 2.2186 0.9106 0.9106 0.9216 0.9216 0.5757 0.1077 0.3680 0.2818
0.2818 0.2570 0.2055 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62163659
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404027.13415972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29616179
PAW double counting = 61542.39849412 -59917.96418837
entropy T*S EENTRO = -0.00896473
eigenvalues EBANDS = -2256.83854837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.78338614 eV
energy without entropy = -396.77442141 energy(sigma->0) = -396.78039789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.2665423E+01 (-0.7210186E-01)
number of electron 674.0000010 magnetization 39.2942159
augmentation part 200.1098882 magnetization 26.7437582
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.175036 electrons x Angstroem
Tr[quadrupol] -14398.592222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000896 eV
added-field ion interaction -6.203498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57815E+00 rms(broyden)= 0.57814E+00
rms(prec ) = 0.59991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
2.2166 2.2166 0.9441 0.9441 0.9579 0.9579 0.4895 0.4634 0.1077 0.2841
0.2841 0.2517 0.2517 0.2188 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44792073
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404031.07887735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.49508305
PAW double counting = 61485.39565699 -59860.42377269
entropy T*S EENTRO = -0.01993706
eigenvalues EBANDS = -2249.11106551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.44880929 eV
energy without entropy = -399.42887223 energy(sigma->0) = -399.44216361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10689
total energy-change (2. order) :-0.1029859E+01 (-0.1410768E-01)
number of electron 674.0000010 magnetization 36.3650957
augmentation part 200.1048015 magnetization 24.3714830
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.181575 electrons x Angstroem
Tr[quadrupol] -14398.725621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000965 eV
added-field ion interaction -8.602264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54415E+00 rms(broyden)= 0.54415E+00
rms(prec ) = 0.55516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7767
2.4391 2.1507 1.2469 1.2469 1.0246 1.0246 0.5708 0.5366 0.5366 0.1077
0.2811 0.2811 0.3075 0.2509 0.2045 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.04908616
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404032.90547278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.64370026
PAW double counting = 61484.53069391 -59859.65883158
entropy T*S EENTRO = -0.02326711
eigenvalues EBANDS = -2244.96076012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.47866871 eV
energy without entropy = -400.45540160 energy(sigma->0) = -400.47091301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12179
total energy-change (2. order) :-0.2525487E+01 (-0.6149510E-01)
number of electron 674.0000010 magnetization 30.9999236
augmentation part 200.0686018 magnetization 20.2321754
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.174518 electrons x Angstroem
Tr[quadrupol] -14399.200965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000891 eV
added-field ion interaction -8.267933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51707E+00 rms(broyden)= 0.51706E+00
rms(prec ) = 0.52861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
3.9282 1.9878 1.4631 1.4631 0.9714 0.9714 0.7042 0.6155 0.6155 0.1077
0.3356 0.2815 0.2815 0.2642 0.2402 0.2038 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.38349083
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404038.06895345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.57524110
PAW double counting = 61494.99866981 -59870.59415743
entropy T*S EENTRO = -0.01623062
eigenvalues EBANDS = -2240.12839851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.00415573 eV
energy without entropy = -402.98792510 energy(sigma->0) = -402.99874552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13763
total energy-change (2. order) :-0.3895660E+01 (-0.1575357E+00)
number of electron 674.0000010 magnetization 26.3077282
augmentation part 199.9872763 magnetization 17.6624993
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.199860 electrons x Angstroem
Tr[quadrupol] -14399.593192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001169 eV
added-field ion interaction -9.468498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55342E+00 rms(broyden)= 0.55340E+00
rms(prec ) = 0.58214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
5.6483 2.0742 1.5404 1.5404 0.9536 0.9536 0.7611 0.6543 0.6543 0.4238
0.1077 0.2804 0.2804 0.3163 0.2508 0.2329 0.2054 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.18264843
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404037.54802080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45584337
PAW double counting = 61456.56811561 -59832.57818563
entropy T*S EENTRO = -0.01973039
eigenvalues EBANDS = -2239.80666848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.89981535 eV
energy without entropy = -406.88008495 energy(sigma->0) = -406.89323855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13360
total energy-change (2. order) :-0.3064541E+01 (-0.1024995E+00)
number of electron 674.0000010 magnetization 22.1532922
augmentation part 199.9535907 magnetization 15.5514989
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.235044 electrons x Angstroem
Tr[quadrupol] -14399.614161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001616 eV
added-field ion interaction -10.434129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65147E+00 rms(broyden)= 0.65146E+00
rms(prec ) = 0.70744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
6.8752 2.0955 1.5989 1.5989 0.9811 0.9811 0.6841 0.6841 0.6969 0.4139
0.1077 0.3393 0.2802 0.2802 0.2526 0.2526 0.2153 0.2051 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21656923
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404024.64697519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89475793
PAW double counting = 61381.82283316 -59757.89275722
entropy T*S EENTRO = -0.02921457
eigenvalues EBANDS = -2252.17575251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96435663 eV
energy without entropy = -409.93514206 energy(sigma->0) = -409.95461844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12291
total energy-change (2. order) :-0.1596752E+01 (-0.5513027E-01)
number of electron 674.0000010 magnetization 21.4290568
augmentation part 199.9616309 magnetization 16.7538260
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.253387 electrons x Angstroem
Tr[quadrupol] -14399.590490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001878 eV
added-field ion interaction -9.736391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63310E+00 rms(broyden)= 0.63309E+00
rms(prec ) = 0.68358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
6.8488 2.0964 1.5953 1.5953 0.9787 0.9787 0.6815 0.6815 0.7024 0.4256
0.1077 0.3375 0.2804 0.2804 0.2528 0.2528 0.2152 0.2050 0.1858 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91404538
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404009.03523372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39134240
PAW double counting = 61327.54481933 -59703.83817292
entropy T*S EENTRO = -0.02419378
eigenvalues EBANDS = -2268.35989763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56110840 eV
energy without entropy = -411.53691462 energy(sigma->0) = -411.55304381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.2969966E+00 (-0.2846474E-02)
number of electron 674.0000010 magnetization 22.4182818
augmentation part 199.9612102 magnetization 18.1280416
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.252136 electrons x Angstroem
Tr[quadrupol] -14399.600972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001860 eV
added-field ion interaction -8.936029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63253E+00 rms(broyden)= 0.63252E+00
rms(prec ) = 0.68044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
6.7264 2.0827 1.5602 1.5602 0.9610 0.9610 0.6678 0.6737 0.6737 0.6813
0.4252 0.4252 0.1077 0.2823 0.2823 0.2946 0.2660 0.2355 0.2043 0.2121
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71442537
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404005.92981656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08260065
PAW double counting = 61322.35402934 -59698.73831103
entropy T*S EENTRO = -0.02089392
eigenvalues EBANDS = -2272.16632140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85810499 eV
energy without entropy = -411.83721107 energy(sigma->0) = -411.85114035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.2572402E+00 (-0.1688822E-02)
number of electron 674.0000010 magnetization 24.1095633
augmentation part 199.9688325 magnetization 19.2191793
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.249259 electrons x Angstroem
Tr[quadrupol] -14399.715910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001818 eV
added-field ion interaction -8.090360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60209E+00 rms(broyden)= 0.60209E+00
rms(prec ) = 0.64565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
6.6009 1.7042 2.0567 1.5424 1.5424 0.9625 0.9625 0.6862 0.6862 0.6650
0.5037 0.5037 0.1077 0.2808 0.2808 0.3314 0.3160 0.2492 0.2465 0.2047
0.2123 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56013722
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404010.65000239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33980419
PAW double counting = 61333.98304722 -59710.29887550
entropy T*S EENTRO = -0.02717444
eigenvalues EBANDS = -2268.35398360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60086475 eV
energy without entropy = -411.57369031 energy(sigma->0) = -411.59180660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) : 0.1790747E+00 (-0.3524186E-02)
number of electron 674.0000010 magnetization 27.6551732
augmentation part 199.9705925 magnetization 21.7262263
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.252083 electrons x Angstroem
Tr[quadrupol] -14399.774418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001859 eV
added-field ion interaction -8.934140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57077E+00 rms(broyden)= 0.57077E+00
rms(prec ) = 0.61127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
6.4875 3.1620 2.0216 1.5378 1.5378 0.9880 0.9880 0.6810 0.6844 0.6844
0.6286 0.6286 0.1077 0.3739 0.2809 0.2809 0.3136 0.2521 0.2453 0.2128
0.2049 0.1980 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71631542
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404016.54033456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57726959
PAW double counting = 61358.98284369 -59735.35246344
entropy T*S EENTRO = -0.03026221
eigenvalues EBANDS = -2261.62134107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42179003 eV
energy without entropy = -411.39152783 energy(sigma->0) = -411.41170263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12353
total energy-change (2. order) : 0.1196349E+00 (-0.8711181E-02)
number of electron 674.0000010 magnetization 33.1621178
augmentation part 199.9775801 magnetization 25.2263249
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.258494 electrons x Angstroem
Tr[quadrupol] -14399.815076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001955 eV
added-field ion interaction -9.932598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50994E+00 rms(broyden)= 0.50993E+00
rms(prec ) = 0.54241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
6.5417 6.3992 1.9981 1.5597 1.5597 1.0900 1.0900 0.7336 0.7336 0.6890
0.6576 0.6576 0.5003 0.1077 0.3548 0.2812 0.2812 0.3037 0.2572 0.2418
0.2125 0.2046 0.1772 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71776208
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404021.49386972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90739972
PAW double counting = 61411.31930366 -59788.11850801
entropy T*S EENTRO = -0.01954413
eigenvalues EBANDS = -2255.46088131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30215517 eV
energy without entropy = -411.28261104 energy(sigma->0) = -411.29564046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14621
total energy-change (2. order) : 0.2488427E+00 (-0.2576698E-01)
number of electron 674.0000010 magnetization 35.1084544
augmentation part 200.0352942 magnetization 25.2151888
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.269569 electrons x Angstroem
Tr[quadrupol] -14399.678783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002126 eV
added-field ion interaction -11.162467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64306E+00 rms(broyden)= 0.64304E+00
rms(prec ) = 0.66291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
6.9030 6.4669 1.9919 1.5671 1.5671 1.0945 1.0945 0.7354 0.7354 0.6588
0.6588 0.6797 0.4984 0.1077 0.3572 0.2813 0.2813 0.3040 0.2574 0.2417
0.2046 0.2125 0.1775 0.1715 0.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48772215
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404014.42115522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63783757
PAW double counting = 61465.77882753 -59843.46120997
entropy T*S EENTRO = -0.00629310
eigenvalues EBANDS = -2260.91522402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05331252 eV
energy without entropy = -411.04701942 energy(sigma->0) = -411.05121482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) : 0.1697614E+00 (-0.1791281E-02)
number of electron 674.0000010 magnetization 22.5384576
augmentation part 200.0408947 magnetization 12.3460641
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.274535 electrons x Angstroem
Tr[quadrupol] -14399.693936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002205 eV
added-field ion interaction -11.368104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73467E+00 rms(broyden)= 0.73467E+00
rms(prec ) = 0.75324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
8.5087 1.9707 1.9707 2.0774 1.5800 1.5800 1.1190 1.1190 0.7869 0.7097
0.7097 0.6437 0.6437 0.5862 0.1077 0.3816 0.2812 0.2812 0.3110 0.2762
0.2535 0.2419 0.2123 0.2046 0.1762 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.28200609
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -404015.56527502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94939134
PAW double counting = 61487.08160936 -59864.95804337
entropy T*S EENTRO = -0.00012838
eigenvalues EBANDS = -2259.51929373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88355116 eV
energy without entropy = -410.88342279 energy(sigma->0) = -410.88350837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15828
total energy-change (2. order) :-0.1729655E+01 (-0.6181992E-01)
number of electron 674.0000010 magnetization 16.0740539
augmentation part 200.0671957 magnetization 9.8416606
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.233236 electrons x Angstroem
Tr[quadrupol] -14399.084115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001591 eV
added-field ion interaction -8.962090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49821E+00 rms(broyden)= 0.49817E+00
rms(prec ) = 0.50625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
11.5203 2.3291 2.3291 2.0349 1.6408 1.6408 1.1926 1.1926 0.7266 0.7266
0.7137 0.7137 0.5970 0.5970 0.4915 0.1077 0.3466 0.2812 0.2812 0.3055
0.2648 0.2601 0.2414 0.2124 0.2046 0.1764 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68863291
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403976.63950687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51159501
PAW double counting = 61325.92721135 -59703.08439039
entropy T*S EENTRO = -0.02982326
eigenvalues EBANDS = -2300.83310745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61320617 eV
energy without entropy = -412.58338290 energy(sigma->0) = -412.60326508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14726
total energy-change (2. order) : 0.4892579E-01 (-0.2018668E-01)
number of electron 674.0000010 magnetization 10.1888838
augmentation part 200.0647785 magnetization 7.1394295
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.192758 electrons x Angstroem
Tr[quadrupol] -14398.518850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction -7.406718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58114E+00 rms(broyden)= 0.58112E+00
rms(prec ) = 0.58944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
14.2352 2.3978 2.3978 2.0070 1.6624 1.6624 1.2295 1.2295 0.7330 0.7330
0.7412 0.7412 0.5629 0.5629 0.5048 0.1077 0.3592 0.2812 0.2812 0.3215
0.2922 0.2604 0.2395 0.2046 0.2124 0.2280 0.1764 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24450955
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403946.19595386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24684891
PAW double counting = 61288.64099893 -59666.10156188
entropy T*S EENTRO = -0.01595522
eigenvalues EBANDS = -2332.22934934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56428037 eV
energy without entropy = -412.54832516 energy(sigma->0) = -412.55896197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13904
total energy-change (2. order) :-0.1064050E+01 (-0.1505895E-01)
number of electron 674.0000010 magnetization 5.5718295
augmentation part 200.0768942 magnetization 4.2365268
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.155409 electrons x Angstroem
Tr[quadrupol] -14398.046358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000707 eV
added-field ion interaction -3.653174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43669E+00 rms(broyden)= 0.43668E+00
rms(prec ) = 0.44387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
16.2628 2.3913 2.3913 2.0058 1.6643 1.6643 1.2423 1.2423 0.7287 0.7287
0.7375 0.7375 0.5461 0.5461 0.4812 0.4812 0.1077 0.3502 0.2812 0.2812
0.3018 0.2652 0.2440 0.2440 0.2124 0.2046 0.1762 0.1715 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99843389
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403921.87524311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00220879
PAW double counting = 61269.27918232 -59647.03147364
entropy T*S EENTRO = 0.01471711
eigenvalues EBANDS = -2359.86233806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62833015 eV
energy without entropy = -413.64304726 energy(sigma->0) = -413.63323585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12151
total energy-change (2. order) :-0.6861125E+00 (-0.6941685E-02)
number of electron 674.0000010 magnetization 4.5872806
augmentation part 200.1035473 magnetization 3.7230487
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.137660 electrons x Angstroem
Tr[quadrupol] -14397.611942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000554 eV
added-field ion interaction -3.235948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23278E+00 rms(broyden)= 0.23278E+00
rms(prec ) = 0.23832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
16.4409 2.4035 2.4035 2.0050 1.6600 1.6600 1.2433 1.2433 0.7270 0.7270
0.7297 0.7297 0.5433 0.5433 0.5097 0.4029 0.1077 0.3497 0.2813 0.2813
0.2992 0.2629 0.2396 0.2179 0.2179 0.2125 0.2044 0.1962 0.1762 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41581184
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403903.26551863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20087780
PAW double counting = 61254.12401542 -59632.00956963
entropy T*S EENTRO = 0.01007612
eigenvalues EBANDS = -2378.63631809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31444263 eV
energy without entropy = -414.32451875 energy(sigma->0) = -414.31780134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.7118178E-01 (-0.8575652E-03)
number of electron 674.0000010 magnetization 4.5257122
augmentation part 200.1095029 magnetization 3.8500462
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.133389 electrons x Angstroem
Tr[quadrupol] -14397.443054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction -3.135557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20074E+00 rms(broyden)= 0.20074E+00
rms(prec ) = 0.20597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
17.4136 2.5550 2.5550 1.8405 1.7233 1.7233 1.2283 1.2283 0.9209 0.9209
0.7397 0.7397 0.6620 0.6620 0.5863 0.5863 0.5326 0.1077 0.3692 0.2812
0.2812 0.3337 0.3031 0.2602 0.2537 0.2421 0.2124 0.2046 0.1764 0.1710
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51623707
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403896.93577096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10345677
PAW double counting = 61257.63254724 -59635.56267541
entropy T*S EENTRO = 0.00533505
eigenvalues EBANDS = -2384.99093672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38562441 eV
energy without entropy = -414.39095946 energy(sigma->0) = -414.38740276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.3067326E+00 (-0.1976060E-02)
number of electron 674.0000010 magnetization 3.2584598
augmentation part 200.1319743 magnetization 2.6614119
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.115811 electrons x Angstroem
Tr[quadrupol] -14396.974435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -2.722348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16833E+00 rms(broyden)= 0.16833E+00
rms(prec ) = 0.17485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
19.8414 2.2649 2.2649 2.1084 2.1084 1.4822 1.4822 1.4652 1.0096 1.0096
0.6678 0.6678 0.6856 0.6856 0.5732 0.5732 0.5383 0.5383 0.1077 0.3557
0.2812 0.2812 0.3097 0.2877 0.2538 0.2538 0.2419 0.2124 0.2046 0.1764
0.1710 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92957413
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403880.50358765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70595623
PAW double counting = 61304.01961286 -59682.38290426
entropy T*S EENTRO = 0.00393869
eigenvalues EBANDS = -2401.31112952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69235697 eV
energy without entropy = -414.69629566 energy(sigma->0) = -414.69366987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.4366888E+00 (-0.2835560E-02)
number of electron 674.0000010 magnetization 2.1796254
augmentation part 200.1688029 magnetization 1.8707012
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.086211 electrons x Angstroem
Tr[quadrupol] -14396.286542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -0.997674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12908E+00 rms(broyden)= 0.12908E+00
rms(prec ) = 0.13687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
20.9593 2.1515 2.1515 2.2683 2.2683 1.5355 1.5355 1.4204 1.0498 1.0498
0.7018 0.7018 0.6705 0.6705 0.6331 0.5830 0.5830 0.5145 0.1077 0.3570
0.2812 0.2812 0.3207 0.3032 0.2585 0.2585 0.2411 0.2046 0.2124 0.2270
0.1764 0.1710 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65442353
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403853.45674375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09960159
PAW double counting = 61340.96319671 -59719.84656897
entropy T*S EENTRO = 0.00026861
eigenvalues EBANDS = -2429.38940604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12904578 eV
energy without entropy = -415.12931439 energy(sigma->0) = -415.12913532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.2756064E+00 (-0.1455272E-02)
number of electron 674.0000010 magnetization 1.0302761
augmentation part 200.1835004 magnetization 0.9243657
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.050748 electrons x Angstroem
Tr[quadrupol] -14395.771085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -2.252802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E+00 rms(broyden)= 0.10243E+00
rms(prec ) = 0.11039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
21.6400 2.1254 2.1254 2.3106 2.3106 1.5632 1.5632 1.4704 1.1125 1.1125
0.7842 0.7842 0.6709 0.6709 0.6601 0.5734 0.5734 0.4626 0.4626 0.1077
0.3579 0.2812 0.2812 0.3099 0.2828 0.2597 0.2504 0.2425 0.2124 0.2046
0.1678 0.1711 0.1768 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39943733
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403839.67385103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75488336
PAW double counting = 61338.86078052 -59717.82334604
entropy T*S EENTRO = -0.00226468
eigenvalues EBANDS = -2441.76647418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40465217 eV
energy without entropy = -415.40238749 energy(sigma->0) = -415.40389728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) :-0.2651781E+00 (-0.1660494E-02)
number of electron 674.0000010 magnetization 0.9683143
augmentation part 200.1930120 magnetization 1.0704956
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.019438 electrons x Angstroem
Tr[quadrupol] -14395.293199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.152863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80771E-01 rms(broyden)= 0.80768E-01
rms(prec ) = 0.88034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
21.8905 2.1024 2.1024 2.2705 2.2705 1.6757 1.5827 1.5827 1.1793 1.1793
0.8518 0.8518 0.6680 0.6680 0.6564 0.5728 0.5728 0.5819 0.5819 0.1077
0.3662 0.3453 0.2812 0.2812 0.3037 0.2864 0.2545 0.2545 0.2420 0.2124
0.2046 0.1764 0.1710 0.1691 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49944059
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403823.29922217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43295710
PAW double counting = 61325.85501771 -59704.70860977
entropy T*S EENTRO = -0.00216919
eigenvalues EBANDS = -2459.29342712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66983030 eV
energy without entropy = -415.66766111 energy(sigma->0) = -415.66910724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.1721284E+00 (-0.1737907E-02)
number of electron 674.0000010 magnetization 0.7514515
augmentation part 200.1825499 magnetization 0.8312024
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.017719 electrons x Angstroem
Tr[quadrupol] -14394.799966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.156681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64204E-01 rms(broyden)= 0.64203E-01
rms(prec ) = 0.66989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
22.5145 2.4996 2.4996 2.0788 2.0788 1.9220 1.4240 1.4240 0.9966 0.9966
1.0146 0.8911 0.8911 0.6773 0.6773 0.5973 0.5973 0.5953 0.5953 0.4812
0.1077 0.3608 0.2812 0.2812 0.3243 0.3062 0.2778 0.2566 0.2518 0.2422
0.2124 0.2046 0.1764 0.1710 0.1687 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49562434
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403810.63188627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26642355
PAW double counting = 61318.77479552 -59697.35030890
entropy T*S EENTRO = -0.00255236
eigenvalues EBANDS = -2472.24023710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84195868 eV
energy without entropy = -415.83940632 energy(sigma->0) = -415.84110789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11554
total energy-change (2. order) :-0.3327891E-01 (-0.1511632E-02)
number of electron 674.0000010 magnetization 0.5307564
augmentation part 200.1758757 magnetization 0.6261834
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.014788 electrons x Angstroem
Tr[quadrupol] -14394.260363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.965315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59107E-01 rms(broyden)= 0.59106E-01
rms(prec ) = 0.61336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
22.8270 2.5340 2.5340 2.0862 2.0862 2.1593 1.3797 1.3797 1.3983 1.0473
1.0473 0.7242 0.7242 0.7315 0.7315 0.6589 0.6589 0.5893 0.5893 0.5346
0.1077 0.3705 0.3561 0.2812 0.2812 0.3088 0.2953 0.2733 0.2557 0.2523
0.2421 0.2124 0.2046 0.1764 0.1710 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68699301
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403795.28229999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22317606
PAW double counting = 61317.86561812 -59696.24925210
entropy T*S EENTRO = -0.00237561
eigenvalues EBANDS = -2487.96327962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87523759 eV
energy without entropy = -415.87286197 energy(sigma->0) = -415.87444571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.7594917E-01 (-0.5778357E-03)
number of electron 674.0000010 magnetization 0.4948689
augmentation part 200.1749981 magnetization 0.6064737
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.011478 electrons x Angstroem
Tr[quadrupol] -14393.956951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.715004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54962E-01 rms(broyden)= 0.54962E-01
rms(prec ) = 0.58568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
22.9915 2.7216 2.4344 2.4344 2.0952 2.0952 1.6452 1.4328 1.4328 1.0767
1.0767 0.8047 0.8047 0.8091 0.6513 0.6513 0.6270 0.6270 0.5686 0.5686
0.4974 0.1077 0.3543 0.3518 0.2812 0.2812 0.3072 0.2850 0.2046 0.2124
0.2421 0.2581 0.2529 0.2529 0.1764 0.1710 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93730639
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403785.59668249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13411950
PAW double counting = 61314.67654237 -59692.97638157
entropy T*S EENTRO = -0.00191553
eigenvalues EBANDS = -2497.97035797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95118675 eV
energy without entropy = -415.94927123 energy(sigma->0) = -415.95054824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.5844829E-01 (-0.7230749E-03)
number of electron 674.0000010 magnetization 0.4578773
augmentation part 200.1777134 magnetization 0.5420745
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.014827 electrons x Angstroem
Tr[quadrupol] -14393.590216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.879387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49977E-01 rms(broyden)= 0.49976E-01
rms(prec ) = 0.54232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
23.1184 3.4995 2.0972 2.0972 2.2421 2.2421 1.8099 1.4776 1.4776 1.1273
1.1273 0.8390 0.8390 0.8069 0.6592 0.6592 0.6624 0.6624 0.5797 0.5797
0.5196 0.1077 0.3730 0.3730 0.2812 0.2812 0.3232 0.3038 0.2836 0.2046
0.2124 0.2423 0.2540 0.2540 0.2481 0.1764 0.1710 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77292074
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403774.30257827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05212612
PAW double counting = 61314.04968535 -59692.30688928
entropy T*S EENTRO = -0.00160099
eigenvalues EBANDS = -2509.11948124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00963504 eV
energy without entropy = -416.00803404 energy(sigma->0) = -416.00910137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.5444443E-01 (-0.8211646E-03)
number of electron 674.0000010 magnetization 0.0619020
augmentation part 200.1816275 magnetization 0.1169758
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.027636 electrons x Angstroem
Tr[quadrupol] -14393.151108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.556655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35344E-01 rms(broyden)= 0.35343E-01
rms(prec ) = 0.38519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
23.3915 4.3189 2.3549 2.3549 2.0975 2.0975 1.9324 1.4368 1.4368 1.0715
1.0715 0.8857 0.8857 0.8314 0.8314 0.6853 0.6853 0.7451 0.5736 0.5736
0.6138 0.5033 0.1077 0.3620 0.3620 0.2812 0.2812 0.3072 0.3072 0.2811
0.2046 0.2124 0.2561 0.2517 0.2423 0.2445 0.1764 0.1710 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09563696
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403761.49110772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96666172
PAW double counting = 61315.68283817 -59693.90991189
entropy T*S EENTRO = -0.00162588
eigenvalues EBANDS = -2521.25275337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06407947 eV
energy without entropy = -416.06245359 energy(sigma->0) = -416.06353751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11977
total energy-change (2. order) :-0.1277630E+00 (-0.7246837E-03)
number of electron 674.0000010 magnetization -0.3803987
augmentation part 200.1817425 magnetization -0.2995763
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.043861 electrons x Angstroem
Tr[quadrupol] -14392.819350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -2.339676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31216E-01 rms(broyden)= 0.31215E-01
rms(prec ) = 0.35407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
23.7438 5.7528 2.3822 2.3822 2.1024 2.1024 2.0311 1.4347 1.4347 1.3176
1.0489 1.0489 1.0342 0.7965 0.7965 0.6732 0.6732 0.6579 0.6579 0.5745
0.5745 0.5214 0.4259 0.1077 0.3721 0.3520 0.2812 0.2812 0.3070 0.2983
0.2800 0.2046 0.2124 0.2561 0.2523 0.2429 0.2429 0.1764 0.1710 0.1684
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31258280
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403751.37977418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81664548
PAW double counting = 61311.57528395 -59689.74050389
entropy T*S EENTRO = -0.00112963
eigenvalues EBANDS = -2530.62112959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19184252 eV
energy without entropy = -416.19071288 energy(sigma->0) = -416.19146597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.7427540E-01 (-0.4013453E-03)
number of electron 674.0000010 magnetization -0.4577796
augmentation part 200.1806032 magnetization -0.3240514
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.055737 electrons x Angstroem
Tr[quadrupol] -14392.630444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -2.806904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36745E-01 rms(broyden)= 0.36745E-01
rms(prec ) = 0.38860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
23.9059 7.5743 2.3192 2.3192 2.0995 2.0995 2.0509 1.4327 1.4327 1.4300
1.3488 1.0473 1.0473 0.8153 0.8153 0.6707 0.6707 0.6786 0.6268 0.6268
0.5796 0.5796 0.5124 0.1077 0.3820 0.3638 0.2812 0.2812 0.3341 0.3029
0.2966 0.2767 0.2046 0.2124 0.2564 0.2521 0.2428 0.2428 0.1764 0.1710
0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84532018
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403745.69349226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73044020
PAW double counting = 61311.19639801 -59689.34918184
entropy T*S EENTRO = -0.00093799
eigenvalues EBANDS = -2535.84084677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26611792 eV
energy without entropy = -416.26517994 energy(sigma->0) = -416.26580526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.1058762E+00 (-0.1856726E-03)
number of electron 674.0000010 magnetization -0.3539849
augmentation part 200.1797821 magnetization -0.2177006
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.065618 electrons x Angstroem
Tr[quadrupol] -14392.531810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -3.108684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28858E-01 rms(broyden)= 0.28858E-01
rms(prec ) = 0.30817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
23.8975 8.9136 2.5021 2.5021 2.0956 2.0956 1.9734 1.4467 1.4467 1.4870
1.4870 1.0567 1.0567 0.8342 0.8342 0.6778 0.6778 0.7150 0.6770 0.6770
0.5758 0.5758 0.5605 0.4659 0.1077 0.3684 0.3684 0.2812 0.2812 0.3232
0.3026 0.2957 0.2767 0.2046 0.2124 0.2561 0.2523 0.2427 0.2427 0.1764
0.1710 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54350464
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403743.13291202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62070240
PAW double counting = 61318.02812253 -59696.23309551
entropy T*S EENTRO = -0.00122995
eigenvalues EBANDS = -2538.04326874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37199412 eV
energy without entropy = -416.37076416 energy(sigma->0) = -416.37158413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.5645569E-01 (-0.7763436E-04)
number of electron 674.0000010 magnetization -0.2389788
augmentation part 200.1815567 magnetization -0.1298803
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.073750 electrons x Angstroem
Tr[quadrupol] -14392.528296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -3.273915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19134E-01 rms(broyden)= 0.19134E-01
rms(prec ) = 0.20267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
23.8110 9.8235 2.6562 2.6562 2.0973 2.0973 1.7770 1.5926 1.5926 1.4536
1.4536 1.0556 1.0556 0.8237 0.8237 0.7493 0.7493 0.6797 0.6797 0.6878
0.5745 0.5745 0.5937 0.4772 0.1077 0.3724 0.3724 0.3459 0.2812 0.2812
0.3080 0.3045 0.2899 0.2046 0.2124 0.2737 0.2564 0.2520 0.2428 0.2428
0.1764 0.1710 0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37824033
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403742.99378472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56218506
PAW double counting = 61322.44265366 -59700.70722287
entropy T*S EENTRO = -0.00161015
eigenvalues EBANDS = -2537.95509367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42844981 eV
energy without entropy = -416.42683966 energy(sigma->0) = -416.42791309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.2749592E-01 (-0.4346687E-04)
number of electron 674.0000010 magnetization -0.1494819
augmentation part 200.1827885 magnetization -0.0714744
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.082026 electrons x Angstroem
Tr[quadrupol] -14392.561728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -3.396565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12569E-01 rms(broyden)= 0.12568E-01
rms(prec ) = 0.13041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
23.4446 9.8588 2.6166 1.8250 1.8250 2.0037 2.0037 1.6841 1.6841 0.8186
0.8186 0.9624 0.8983 0.7543 0.7543 0.6387 0.6387 0.5910 0.5910 0.4944
0.3838 0.3675 0.3675 0.2951 0.2951 0.3322 0.1652 0.1763 0.1684 0.1708
0.1985 0.2089 0.3042 0.2585 0.2585 0.2778 0.2693 0.2355 0.2523 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25555276
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403743.90699165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53618025
PAW double counting = 61324.21003359 -59702.51724412
entropy T*S EENTRO = -0.00191729
eigenvalues EBANDS = -2536.87774182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45594573 eV
energy without entropy = -416.45402844 energy(sigma->0) = -416.45530663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.1063745E-04 (-0.1737682E-04)
number of electron 674.0000010 magnetization -0.1065492
augmentation part 200.1799134 magnetization -0.0551420
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.088786 electrons x Angstroem
Tr[quadrupol] -14392.608169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -3.411611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10169E-01 rms(broyden)= 0.10169E-01
rms(prec ) = 0.12210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
23.2439 11.0493 2.7137 1.8309 1.8309 2.0509 2.0509 1.6929 1.6929 1.4183
0.8283 0.8283 0.8984 0.8984 0.6479 0.6479 0.7317 0.6277 0.6277 0.5165
0.3822 0.3822 0.3703 0.3703 0.1653 0.1821 0.1757 0.1682 0.1708 0.3243
0.3243 0.2039 0.3011 0.3018 0.2147 0.2779 0.2553 0.2533 0.2533 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24047336
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403745.39838811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54861272
PAW double counting = 61322.23044762 -59700.50749967
entropy T*S EENTRO = -0.00195935
eigenvalues EBANDS = -2535.41382549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45595637 eV
energy without entropy = -416.45399702 energy(sigma->0) = -416.45530325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.1012524E-01 (-0.1656750E-04)
number of electron 674.0000010 magnetization -0.0880688
augmentation part 200.1793622 magnetization -0.0543553
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.095266 electrons x Angstroem
Tr[quadrupol] -14392.653519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction -3.376339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67940E-02 rms(broyden)= 0.67937E-02
rms(prec ) = 0.73004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
23.1249 11.5960 2.7155 1.8467 1.8467 2.1701 2.1701 1.7208 1.7208 1.6036
0.9538 0.9538 0.8296 0.8296 0.6478 0.6478 0.6114 0.6114 0.6262 0.6262
0.4686 0.3809 0.3809 0.3629 0.3629 0.3243 0.3243 0.1610 0.1777 0.1731
0.1684 0.1696 0.2972 0.3019 0.2050 0.2139 0.2774 0.2381 0.2562 0.2562
0.2541 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27571011
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403746.67191242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54558192
PAW double counting = 61321.48467574 -59699.77032196
entropy T*S EENTRO = -0.00201697
eigenvalues EBANDS = -2534.17398057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46608161 eV
energy without entropy = -416.46406464 energy(sigma->0) = -416.46540929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8559
total energy-change (2. order) :-0.2455832E-02 (-0.5821159E-05)
number of electron 674.0000010 magnetization -0.0560066
augmentation part 200.1799858 magnetization -0.0290467
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.098040 electrons x Angstroem
Tr[quadrupol] -14392.666614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -3.474662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55052E-02 rms(broyden)= 0.55050E-02
rms(prec ) = 0.56799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
23.0496 11.8855 1.9079 1.9079 2.5303 2.2953 2.2953 1.6789 1.6789 1.7331
1.0332 1.0332 0.8287 0.8287 0.7055 0.7055 0.6201 0.6201 0.6470 0.6470
0.5169 0.4075 0.4075 0.3636 0.3636 0.1483 0.3438 0.1770 0.1719 0.1683
0.1683 0.3100 0.3100 0.3050 0.2048 0.2136 0.2881 0.2753 0.2383 0.2518
0.2518 0.2512 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17737119
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403747.19665350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54507154
PAW double counting = 61320.87193343 -59699.16517200
entropy T*S EENTRO = -0.00201812
eigenvalues EBANDS = -2533.54525253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46853744 eV
energy without entropy = -416.46651933 energy(sigma->0) = -416.46786474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8010
total energy-change (2. order) :-0.1343914E-02 (-0.4080499E-05)
number of electron 674.0000010 magnetization -0.0242738
augmentation part 200.1806912 magnetization -0.0054744
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.101751 electrons x Angstroem
Tr[quadrupol] -14392.696644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction -3.302588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37940E-02 rms(broyden)= 0.37938E-02
rms(prec ) = 0.41889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
22.9897 12.0537 2.6690 2.6690 1.9173 1.9173 1.9438 1.9438 1.5611 1.5611
1.1591 1.0610 0.8276 0.8276 0.7508 0.7508 0.6435 0.6435 0.6588 0.6588
0.5893 0.4719 0.4014 0.4014 0.3663 0.3663 0.3356 0.1550 0.1768 0.1710
0.1687 0.1687 0.3105 0.3034 0.3034 0.2050 0.2140 0.2854 0.2721 0.2381
0.2522 0.2522 0.2491 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34942403
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403747.78336069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54538043
PAW double counting = 61320.50582286 -59698.80867683
entropy T*S EENTRO = -0.00203037
eigenvalues EBANDS = -2533.12262333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46988136 eV
energy without entropy = -416.46785099 energy(sigma->0) = -416.46920457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7596
total energy-change (2. order) :-0.9611720E-03 (-0.2719592E-05)
number of electron 674.0000010 magnetization -0.0109085
augmentation part 200.1807719 magnetization -0.0003352
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.104911 electrons x Angstroem
Tr[quadrupol] -14392.730725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -3.092169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24733E-02 rms(broyden)= 0.24730E-02
rms(prec ) = 0.29309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
16.5940 12.1882 2.6738 2.2255 2.2255 1.6561 1.6561 1.7148 1.3312 1.0373
1.0373 0.9052 0.9052 0.7137 0.7137 0.6374 0.6374 0.5060 0.5060 0.4076
0.4076 0.4206 0.3901 0.3724 0.1572 0.1762 0.1680 0.1680 0.1706 0.3373
0.2152 0.3196 0.2929 0.2877 0.2793 0.2709 0.2511 0.2424 0.2424 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55982374
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403748.53563309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54728006
PAW double counting = 61320.35027871 -59698.65888455
entropy T*S EENTRO = -0.00204629
eigenvalues EBANDS = -2532.57784365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47084253 eV
energy without entropy = -416.46879624 energy(sigma->0) = -416.47016043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6578
total energy-change (2. order) :-0.2961279E-03 (-0.1053230E-05)
number of electron 674.0000010 magnetization 0.0035387
augmentation part 200.1799984 magnetization 0.0099875
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.106316 electrons x Angstroem
Tr[quadrupol] -14392.758662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -2.816355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15013E-02 rms(broyden)= 0.15009E-02
rms(prec ) = 0.17841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
16.6115 12.4045 3.1676 2.3715 2.3715 1.6435 1.6435 1.4848 1.4848 1.0923
1.0923 0.9446 0.9446 0.7072 0.7072 0.6947 0.6947 0.5604 0.5148 0.4726
0.4214 0.4214 0.1419 0.3811 0.3811 0.1761 0.1674 0.1681 0.1709 0.3401
0.3247 0.2152 0.3056 0.2951 0.2861 0.2760 0.2695 0.2511 0.2424 0.2424
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83562915
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403749.07694595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55038907
PAW double counting = 61320.14538831 -59698.44860351
entropy T*S EENTRO = -0.00203946
eigenvalues EBANDS = -2532.32113881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47113866 eV
energy without entropy = -416.46909920 energy(sigma->0) = -416.47045884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6993
total energy-change (2. order) :-0.7708284E-03 (-0.1346820E-05)
number of electron 674.0000010 magnetization -0.0034817
augmentation part 200.1795795 magnetization -0.0019893
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.108500 electrons x Angstroem
Tr[quadrupol] -14392.828012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -1.903047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95327E-03 rms(broyden)= 0.95263E-03
rms(prec ) = 0.10531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
16.5038 12.4128 3.4181 2.5700 2.2938 1.6748 1.6748 1.4881 1.4881 1.0810
1.0810 0.9398 0.9398 0.7881 0.7881 0.7112 0.7112 0.5820 0.5820 0.5289
0.4259 0.4259 0.4040 0.3835 0.1462 0.3437 0.3437 0.1761 0.1678 0.1683
0.1710 0.2147 0.3214 0.2959 0.2959 0.2859 0.2751 0.2684 0.2512 0.2428
0.2428 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74892324
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403749.94942872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55323106
PAW double counting = 61319.84043953 -59698.14475651
entropy T*S EENTRO = -0.00204964
eigenvalues EBANDS = -2532.36445099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47190948 eV
energy without entropy = -416.46985984 energy(sigma->0) = -416.47122627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6356
total energy-change (2. order) :-0.3902393E-03 (-0.4585813E-06)
number of electron 674.0000010 magnetization -0.0113886
augmentation part 200.1794999 magnetization -0.0087909
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.110963 electrons x Angstroem
Tr[quadrupol] -14392.630457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction -5.919091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19847E-02 rms(broyden)= 0.19843E-02
rms(prec ) = 0.27699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
16.2639 12.4029 3.7512 2.5761 2.2985 1.6872 1.6872 1.5537 1.5537 1.3297
0.9751 0.9751 0.9014 0.9014 0.7064 0.7064 0.7786 0.6001 0.6001 0.0858
0.5244 0.4795 0.4193 0.4193 0.3882 0.1761 0.1670 0.1686 0.1709 0.3654
0.3480 0.3426 0.2145 0.2383 0.2433 0.2433 0.2516 0.3065 0.2684 0.2742
0.2956 0.2831 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73286338
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.22692297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55376434
PAW double counting = 61319.69450270 -59697.99937577
entropy T*S EENTRO = -0.00204917
eigenvalues EBANDS = -2528.07126479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47229972 eV
energy without entropy = -416.47025056 energy(sigma->0) = -416.47161667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5521
total energy-change (2. order) :-0.4234261E-03 (-0.3435124E-06)
number of electron 674.0000010 magnetization -0.0110216
augmentation part 200.1795362 magnetization -0.0071070
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.112911 electrons x Angstroem
Tr[quadrupol] -14392.548586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -7.707413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19584E-02 rms(broyden)= 0.19581E-02
rms(prec ) = 0.27734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
16.3848 12.3846 4.0023 2.5235 2.3008 1.6967 1.6967 1.6714 1.6714 1.3498
0.9621 0.9621 0.9522 0.8149 0.8149 0.7229 0.7229 0.6963 0.5737 0.5737
0.5160 0.0970 0.4565 0.4255 0.4255 0.3805 0.1761 0.1669 0.1687 0.1709
0.3393 0.3324 0.3324 0.2153 0.3059 0.2944 0.2894 0.2804 0.2727 0.2688
0.2513 0.2384 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94452906
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.45059300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55408204
PAW double counting = 61319.57361933 -59697.87886583
entropy T*S EENTRO = -0.00204505
eigenvalues EBANDS = -2526.05963224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47272315 eV
energy without entropy = -416.47067810 energy(sigma->0) = -416.47204147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4159
total energy-change (2. order) :-0.1963208E-03 (-0.1253553E-06)
number of electron 674.0000010 magnetization 0.0024690
augmentation part 200.1795546 magnetization 0.0060453
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.113365 electrons x Angstroem
Tr[quadrupol] -14392.517249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -8.414919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10784E-02 rms(broyden)= 0.10779E-02
rms(prec ) = 0.13717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
10.7949 10.7949 3.9255 2.4427 1.5829 1.5829 1.9702 1.7957 1.7957 1.2183
0.7069 0.7069 0.8703 0.8703 0.8760 0.8760 0.6562 0.6562 0.6773 0.5295
0.0614 0.4527 0.3916 0.3766 0.1758 0.1667 0.1707 0.1685 0.3339 0.3327
0.3128 0.2971 0.2957 0.2345 0.2414 0.2433 0.2524 0.2563 0.2785 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23701921
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.55847440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55427506
PAW double counting = 61319.55775577 -59697.86314965
entropy T*S EENTRO = -0.00204475
eigenvalues EBANDS = -2525.24448325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47291947 eV
energy without entropy = -416.47087472 energy(sigma->0) = -416.47223789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6531
total energy-change (2. order) :-0.2406483E-03 (-0.4730974E-06)
number of electron 674.0000010 magnetization -0.0030033
augmentation part 200.1795114 magnetization -0.0023899
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.113242 electrons x Angstroem
Tr[quadrupol] -14392.524748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -8.405728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13387E-02 rms(broyden)= 0.13382E-02
rms(prec ) = 0.18889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
11.0655 11.0655 3.9380 2.3027 2.3027 1.5885 1.5885 1.8858 1.7145 1.2462
0.8988 0.8988 0.7429 0.7429 0.8458 0.8458 0.7060 0.6453 0.6453 0.0356
0.5214 0.4913 0.4212 0.3824 0.3605 0.1759 0.1707 0.1666 0.1684 0.3362
0.3131 0.3006 0.3006 0.2984 0.2313 0.2788 0.2710 0.2564 0.2527 0.2412
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24621175
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.86050273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55510434
PAW double counting = 61319.56191786 -59697.86800495
entropy T*S EENTRO = -0.00204591
eigenvalues EBANDS = -2524.95202301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47316012 eV
energy without entropy = -416.47111420 energy(sigma->0) = -416.47247815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4492
total energy-change (2. order) :-0.1341475E-03 (-0.9316597E-07)
number of electron 674.0000010 magnetization -0.0046283
augmentation part 200.1795997 magnetization -0.0028563
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.113042 electrons x Angstroem
Tr[quadrupol] -14392.540176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -8.053617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13337E-02 rms(broyden)= 0.13333E-02
rms(prec ) = 0.18973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
11.2236 11.2236 3.9685 2.4058 2.4058 1.6567 1.6567 1.9156 1.6087 1.3157
0.9000 0.9000 0.7751 0.7751 0.9280 0.6423 0.6423 0.7466 0.7066 0.0354
0.5714 0.5714 0.4607 0.3804 0.3637 0.1762 0.1707 0.1666 0.1684 0.2093
0.3349 0.2960 0.2960 0.3135 0.2992 0.2885 0.2786 0.2701 0.2535 0.2535
0.2413 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.59832343
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.86002440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55477629
PAW double counting = 61319.51498292 -59697.82069049
entropy T*S EENTRO = -0.00204158
eigenvalues EBANDS = -2525.30480299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47329427 eV
energy without entropy = -416.47125269 energy(sigma->0) = -416.47261374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2962
total energy-change (2. order) :-0.7821230E-04 (-0.2505282E-07)
number of electron 674.0000010 magnetization -0.0053655
augmentation part 200.1796171 magnetization -0.0031555
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.112949 electrons x Angstroem
Tr[quadrupol] -14392.538584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -8.047037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10426E-02 rms(broyden)= 0.10421E-02
rms(prec ) = 0.14623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
11.6576 11.6576 4.0403 2.5521 2.5521 1.6534 1.6534 1.9906 1.4563 1.4563
0.9212 0.9212 0.9320 0.7558 0.7558 0.7890 0.7890 0.6477 0.6477 0.6680
0.0391 0.5543 0.4616 0.3800 0.3796 0.3648 0.1952 0.1665 0.1685 0.1702
0.1749 0.3208 0.3208 0.3139 0.3003 0.2954 0.2410 0.2438 0.2525 0.2568
0.2630 0.2725 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60490452
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.85376905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55464076
PAW double counting = 61319.54489984 -59697.85050306
entropy T*S EENTRO = -0.00204253
eigenvalues EBANDS = -2525.31768551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47337248 eV
energy without entropy = -416.47132995 energy(sigma->0) = -416.47269164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.1718694E-03 (-0.6764101E-07)
number of electron 674.0000010 magnetization -0.0101109
augmentation part 200.1795893 magnetization -0.0079083
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.112877 electrons x Angstroem
Tr[quadrupol] -14392.554379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -7.705087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87554E-03 rms(broyden)= 0.87492E-03
rms(prec ) = 0.11982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
12.1456 12.1456 4.0745 2.8172 2.5125 1.5853 1.5853 2.0542 1.4583 1.4583
1.1235 1.1235 0.9325 0.7229 0.7229 0.8306 0.8306 0.6675 0.6675 0.6664
0.5787 0.0402 0.5011 0.4590 0.3840 0.3616 0.3616 0.1789 0.1724 0.1666
0.1675 0.1686 0.3202 0.3202 0.3140 0.3000 0.3000 0.2792 0.2705 0.2563
0.2509 0.2432 0.2432 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.94685473
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.91678670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55468827
PAW double counting = 61319.55087973 -59697.85627529
entropy T*S EENTRO = -0.00203906
eigenvalues EBANDS = -2525.59704858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47354435 eV
energy without entropy = -416.47150529 energy(sigma->0) = -416.47286466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3977
total energy-change (2. order) :-0.1751748E-03 (-0.8047447E-07)
number of electron 674.0000010 magnetization -0.0057286
augmentation part 200.1795749 magnetization -0.0027157
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.112588 electrons x Angstroem
Tr[quadrupol] -14392.586018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -7.013530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78412E-03 rms(broyden)= 0.78343E-03
rms(prec ) = 0.95965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
12.1782 4.3807 4.3807 2.5232 2.5232 2.1427 1.6225 1.3338 1.0094 1.0094
1.0325 1.0325 0.8473 0.8473 0.7734 0.7734 0.6419 0.6419 0.0296 0.5828
0.4392 0.4392 0.1665 0.1684 0.1723 0.1783 0.3997 0.3704 0.3704 0.3417
0.2289 0.3044 0.3044 0.2957 0.2430 0.2475 0.2525 0.2800 0.2717 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.63841377
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.95002260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55462958
PAW double counting = 61319.49875057 -59697.80390296
entropy T*S EENTRO = -0.00203915
eigenvalues EBANDS = -2526.25573128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47371952 eV
energy without entropy = -416.47168037 energy(sigma->0) = -416.47303981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.4157440E-04 (-0.2672182E-07)
number of electron 674.0000010 magnetization -0.0057480
augmentation part 200.1795385 magnetization -0.0039109
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.112416 electrons x Angstroem
Tr[quadrupol] -14392.600794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -6.667399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44318E-03 rms(broyden)= 0.44195E-03
rms(prec ) = 0.54221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
12.1835 4.7576 4.7576 3.1995 2.2157 2.1456 1.5789 1.5789 1.0031 1.0031
1.0401 1.0401 0.8507 0.8507 0.7957 0.7957 0.6482 0.6382 0.6382 0.0312
0.5275 0.4237 0.4237 0.3993 0.1665 0.1684 0.1723 0.1791 0.3732 0.3409
0.3409 0.2218 0.3043 0.3043 0.2930 0.2430 0.2468 0.2522 0.2651 0.2695
0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.98454556
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.95247254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55462528
PAW double counting = 61319.51125097 -59697.81630959
entropy T*S EENTRO = -0.00204305
eigenvalues EBANDS = -2526.59954028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47376110 eV
energy without entropy = -416.47171805 energy(sigma->0) = -416.47308008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3418
total energy-change (2. order) :-0.8561967E-04 (-0.4946063E-07)
number of electron 674.0000010 magnetization -0.0026892
augmentation part 200.1795349 magnetization -0.0009202
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.112186 electrons x Angstroem
Tr[quadrupol] -14392.615331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -6.319029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35707E-03 rms(broyden)= 0.35555E-03
rms(prec ) = 0.39201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
12.1770 4.8626 4.8626 3.1981 2.1275 1.8906 1.8906 1.7890 1.1292 1.1292
1.0503 1.0503 0.8559 0.8559 0.8951 0.8001 0.7230 0.6361 0.6361 0.6077
0.0328 0.4201 0.4201 0.3993 0.1665 0.1684 0.1734 0.1734 0.3716 0.3459
0.3459 0.2102 0.3089 0.3089 0.2944 0.2378 0.2438 0.2540 0.2540 0.2764
0.2764 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.33291781
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.95596978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55453594
PAW double counting = 61319.51387398 -59697.81889908
entropy T*S EENTRO = -0.00204223
eigenvalues EBANDS = -2526.94444589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47384672 eV
energy without entropy = -416.47180449 energy(sigma->0) = -416.47316597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3522
total energy-change (2. order) :-0.5632619E-04 (-0.5081759E-07)
number of electron 674.0000010 magnetization -0.0016147
augmentation part 200.1794890 magnetization -0.0007243
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.112098 electrons x Angstroem
Tr[quadrupol] -14392.630663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -5.979640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20168E-03 rms(broyden)= 0.19897E-03
rms(prec ) = 0.23275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
12.2081 5.1211 5.1211 3.3303 2.1962 2.0269 2.0269 1.7546 1.1201 1.1201
1.0950 1.0950 0.8630 0.8630 0.9797 0.8450 0.7167 0.6513 0.6513 0.0327
0.5385 0.5385 0.4201 0.4201 0.3979 0.3813 0.1664 0.1684 0.1721 0.1792
0.1914 0.3421 0.3263 0.2245 0.3075 0.3023 0.2944 0.2771 0.2716 0.2636
0.2442 0.2519 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67230717
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.99123872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55466093
PAW double counting = 61319.51491409 -59697.82002113
entropy T*S EENTRO = -0.00204223
eigenvalues EBANDS = -2527.24866569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47390304 eV
energy without entropy = -416.47186081 energy(sigma->0) = -416.47322230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) :-0.3580969E-04 (-0.2543958E-07)
number of electron 674.0000010 magnetization -0.0029024
augmentation part 200.1794896 magnetization -0.0023854
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.111822 electrons x Angstroem
Tr[quadrupol] -14392.663260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction -5.297674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14043E-03 rms(broyden)= 0.13653E-03
rms(prec ) = 0.15858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
12.3637 5.8351 5.3952 3.3274 2.3916 1.9960 1.9960 1.9158 1.0786 1.0786
1.3155 1.0501 1.0501 0.8581 0.8581 0.8298 0.7543 0.6881 0.6553 0.6553
0.5760 0.0315 0.4242 0.4242 0.4021 0.4021 0.3868 0.1866 0.1665 0.1685
0.1721 0.1747 0.2144 0.3383 0.3229 0.3057 0.3057 0.2891 0.2777 0.2711
0.2437 0.2624 0.2519 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.35427496
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.99803756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55463889
PAW double counting = 61319.50656617 -59697.81172504
entropy T*S EENTRO = -0.00204300
eigenvalues EBANDS = -2527.92379582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47393885 eV
energy without entropy = -416.47189586 energy(sigma->0) = -416.47325785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2956
total energy-change (2. order) :-0.3052167E-04 (-0.2790650E-07)
number of electron 674.0000010 magnetization -0.0016450
augmentation part 200.1795119 magnetization -0.0008902
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.111631 electrons x Angstroem
Tr[quadrupol] -14392.678802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction -4.955559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16578E-03 rms(broyden)= 0.16249E-03
rms(prec ) = 0.18550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
11.9880 6.6043 4.5193 3.2698 2.4906 1.7444 1.7444 1.7334 1.1883 1.1883
1.0087 0.7931 0.7931 0.7882 0.7234 0.7234 0.6902 0.0312 0.5518 0.4359
0.4359 0.4256 0.4256 0.3904 0.3904 0.1661 0.1682 0.1803 0.1834 0.2942
0.2942 0.3165 0.3165 0.3059 0.2232 0.2416 0.2757 0.2686 0.2632 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.69639124
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.98306652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55452825
PAW double counting = 61319.49255956 -59697.79784766
entropy T*S EENTRO = -0.00204224
eigenvalues EBANDS = -2528.28067456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47396937 eV
energy without entropy = -416.47192714 energy(sigma->0) = -416.47328863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2588
total energy-change (2. order) :-0.7571682E-05 (-0.1236484E-07)
number of electron 674.0000010 magnetization -0.0016450
augmentation part 200.1795119 magnetization -0.0008902
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.111536 electrons x Angstroem
Tr[quadrupol] -14392.711670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -4.285762 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36618905
Ewald energy TEWEN = 353835.89554923
-Hartree energ DENC = -403750.97412583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55449569
PAW double counting = 61319.50482350 -59697.81012646
entropy T*S EENTRO = -0.00204280
eigenvalues EBANDS = -2528.95937265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47397695 eV
energy without entropy = -416.47193415 energy(sigma->0) = -416.47329601
--------------------------------------------------------------------------------------------------------
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 -73.8495 2 -73.8410 3 -73.8421 4 -73.8507 5 -73.8511
6 -73.8523 7 -73.8467 8 -73.8540 9 -73.8577 10 -73.8394
11 -73.8508 12 -73.8382 13 -73.8540 14 -73.8480 15 -73.8537
16 -73.8441 17 -74.3625 18 -74.3753 19 -74.3606 20 -74.3637
21 -74.3604 22 -74.3727 23 -74.3587 24 -74.3799 25 -74.3660
26 -74.3628 27 -74.3659 28 -74.3620 29 -74.3733 30 -74.3700
31 -74.3696 32 -74.3753 33 -74.3887 34 -74.3647 35 -74.3895
36 -74.3690 37 -74.3609 38 -74.3542 39 -74.3635 40 -74.3644
41 -74.3683 42 -74.3644 43 -74.3677 44 -74.3646 45 -74.3525
46 -74.3642 47 -74.3883 48 -74.3553 49 -73.8646 50 -73.8323
51 -73.8796 52 -73.8473 53 -73.9032 54 -73.8221 55 -73.8590
56 -73.8502 57 -73.8456 58 -73.8459 59 -73.8475 60 -73.8534
61 -73.8603 62 -73.8881 63 -73.8376 64 -73.8560 65 -39.6249
66 -39.9070 67 -39.6778 68 -40.0903 69 -76.6779 70 -76.2663
71 -76.7208 72 -76.3903 73 -95.2181
E-fermi : -0.1978 XC(G=0): -5.1271 alpha+bet : -5.3902
Fermi energy: -0.1977601430
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5653 1.00000
2 -21.1956 1.00000
3 -20.8279 1.00000
4 -20.0741 1.00000
5 -11.7939 1.00000
6 -9.8017 1.00000
7 -9.5886 1.00000
8 -8.6119 1.00000
9 -8.4341 1.00000
10 -7.9629 1.00000
11 -7.9598 1.00000
12 -7.9578 1.00000
13 -7.9571 1.00000
14 -7.9541 1.00000
15 -7.9505 1.00000
16 -7.3362 1.00000
17 -7.2767 1.00000
18 -7.2072 1.00000
19 -7.0300 1.00000
20 -7.0281 1.00000
21 -7.0252 1.00000
22 -6.8871 1.00000
23 -6.8856 1.00000
24 -6.8847 1.00000
25 -6.8817 1.00000
26 -6.8776 1.00000
27 -6.8695 1.00000
28 -6.8665 1.00000
29 -6.8637 1.00000
30 -6.8612 1.00000
31 -6.7286 1.00000
32 -6.5331 1.00000
33 -6.4249 1.00000
34 -6.4232 1.00000
35 -6.4222 1.00000
36 -6.1380 1.00000
37 -6.1246 1.00000
38 -6.1237 1.00000
39 -6.1209 1.00000
40 -6.1184 1.00000
41 -6.1157 1.00000
42 -6.1139 1.00000
43 -6.1116 1.00000
44 -6.1112 1.00000
45 -6.1091 1.00000
46 -6.1076 1.00000
47 -6.1047 1.00000
48 -6.1040 1.00000
49 -6.1011 1.00000
50 -6.0991 1.00000
51 -6.0185 1.00000
52 -6.0151 1.00000
53 -6.0131 1.00000
54 -5.9594 1.00000
55 -5.9558 1.00000
56 -5.9543 1.00000
57 -5.9520 1.00000
58 -5.9503 1.00000
59 -5.9478 1.00000
60 -5.7888 1.00000
61 -5.7630 1.00000
62 -5.7590 1.00000
63 -5.7559 1.00000
64 -5.7529 1.00000
65 -5.7496 1.00000
66 -5.6388 1.00000
67 -5.6364 1.00000
68 -5.6319 1.00000
69 -5.6302 1.00000
70 -5.6284 1.00000
71 -5.6265 1.00000
72 -5.3405 1.00000
73 -5.2925 1.00000
74 -5.2857 1.00000
75 -5.2832 1.00000
76 -5.2809 1.00000
77 -5.2790 1.00000
78 -5.2637 1.00000
79 -5.2128 1.00000
80 -5.1899 1.00000
81 -5.1883 1.00000
82 -5.1488 1.00000
83 -5.1334 1.00000
84 -5.1228 1.00000
85 -5.1186 1.00000
86 -5.1163 1.00000
87 -5.1007 1.00000
88 -5.0841 1.00000
89 -5.0829 1.00000
90 -5.0782 1.00000
91 -5.0778 1.00000
92 -5.0765 1.00000
93 -5.0655 1.00000
94 -5.0498 1.00000
95 -4.6837 1.00000
96 -4.6808 1.00000
97 -4.6733 1.00000
98 -4.6679 1.00000
99 -4.6655 1.00000
100 -4.6611 1.00000
101 -4.6244 1.00000
102 -4.6184 1.00000
103 -4.6147 1.00000
104 -4.6122 1.00000
105 -4.6107 1.00000
106 -4.6083 1.00000
107 -4.6081 1.00000
108 -4.6064 1.00000
109 -4.6049 1.00000
110 -4.6034 1.00000
111 -4.5981 1.00000
112 -4.5834 1.00000
113 -4.4872 1.00000
114 -4.4800 1.00000
115 -4.4757 1.00000
116 -4.4753 1.00000
117 -4.4724 1.00000
118 -4.4714 1.00000
119 -4.2385 1.00000
120 -4.2181 1.00000
121 -4.1931 1.00000
122 -4.1905 1.00000
123 -4.1848 1.00000
124 -4.1772 1.00000
125 -4.1748 1.00000
126 -4.1709 1.00000
127 -4.1680 1.00000
128 -4.1033 1.00000
129 -4.1010 1.00000
130 -4.0988 1.00000
131 -4.0614 1.00000
132 -4.0459 1.00000
133 -4.0365 1.00000
134 -4.0340 1.00000
135 -4.0277 1.00000
136 -4.0193 1.00000
137 -4.0181 1.00000
138 -4.0050 1.00000
139 -3.8884 1.00000
140 -3.8825 1.00000
141 -3.8812 1.00000
142 -3.8784 1.00000
143 -3.8733 1.00000
144 -3.8700 1.00000
145 -3.8634 1.00000
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148 -3.7521 1.00000
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150 -3.6636 1.00000
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160 -3.4025 1.00000
161 -3.3966 1.00000
162 -3.3924 1.00000
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164 -3.3869 1.00000
165 -3.3856 1.00000
166 -3.3323 1.00000
167 -3.2907 1.00000
168 -3.2903 1.00000
169 -3.2835 1.00000
170 -3.2803 1.00000
171 -3.2744 1.00000
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174 -3.2434 1.00000
175 -3.2232 1.00000
176 -3.2178 1.00000
177 -3.2071 1.00000
178 -3.2050 1.00000
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180 -3.1995 1.00000
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184 -3.1888 1.00000
185 -3.1887 1.00000
186 -3.1865 1.00000
187 -3.1852 1.00000
188 -3.1818 1.00000
189 -3.1782 1.00000
190 -3.1766 1.00000
191 -3.1720 1.00000
192 -3.1691 1.00000
193 -3.1670 1.00000
194 -3.1422 1.00000
195 -3.0872 1.00000
196 -3.0657 1.00000
197 -3.0569 1.00000
198 -3.0522 1.00000
199 -3.0497 1.00000
200 -3.0361 1.00000
201 -3.0228 1.00000
202 -3.0000 1.00000
203 -2.9982 1.00000
204 -2.9871 1.00000
205 -2.9817 1.00000
206 -2.9798 1.00000
207 -2.9337 1.00000
208 -2.9203 1.00000
209 -2.8996 1.00000
210 -2.8982 1.00000
211 -2.8902 1.00000
212 -2.8756 1.00000
213 -2.8714 1.00000
214 -2.8676 1.00000
215 -2.8602 1.00000
216 -2.7813 1.00000
217 -2.6364 1.00000
218 -2.5320 1.00000
219 -2.4949 1.00000
220 -2.4931 1.00000
221 -2.4867 1.00000
222 -2.4839 1.00000
223 -2.4818 1.00000
224 -2.4796 1.00000
225 -2.4301 1.00000
226 -2.4264 1.00000
227 -2.4225 1.00000
228 -2.4213 1.00000
229 -2.4186 1.00000
230 -2.4110 1.00000
231 -2.3696 1.00000
232 -2.3638 1.00000
233 -2.3589 1.00000
234 -2.3065 1.00000
235 -2.2904 1.00000
236 -2.2746 1.00000
237 -2.2225 1.00000
238 -2.2176 1.00000
239 -2.2169 1.00000
240 -2.2124 1.00000
241 -2.2112 1.00000
242 -2.2070 1.00000
243 -2.1367 1.00000
244 -2.1281 1.00000
245 -2.1259 1.00000
246 -2.1185 1.00000
247 -2.0928 1.00000
248 -2.0147 1.00000
249 -1.8469 1.00000
250 -1.8371 1.00000
251 -1.8297 1.00000
252 -1.8262 1.00000
253 -1.8253 1.00000
254 -1.8207 1.00000
255 -1.7853 1.00000
256 -1.7692 1.00000
257 -1.7508 1.00000
258 -1.7471 1.00000
259 -1.7435 1.00000
260 -1.7405 1.00000
261 -1.7396 1.00000
262 -1.7350 1.00000
263 -1.7128 1.00000
264 -1.7112 1.00000
265 -1.7081 1.00000
266 -1.7050 1.00000
267 -1.7028 1.00000
268 -1.6983 1.00000
269 -1.5420 1.00000
270 -1.5363 1.00000
271 -1.5317 1.00000
272 -1.5257 1.00000
273 -1.5238 1.00000
274 -1.5228 1.00000
275 -1.4851 1.00000
276 -1.4680 1.00000
277 -1.4657 1.00000
278 -1.4601 1.00000
279 -1.4509 1.00000
280 -1.4242 1.00000
281 -1.4196 1.00000
282 -1.4114 1.00000
283 -1.4106 1.00000
284 -1.4058 1.00000
285 -1.3893 1.00000
286 -1.3776 1.00000
287 -1.3764 1.00000
288 -1.2823 1.00000
289 -1.2619 1.00000
290 -1.2564 1.00000
291 -1.2542 1.00000
292 -1.2486 1.00000
293 -1.2430 1.00000
294 -1.2383 1.00000
295 -1.1426 1.00000
296 -1.1399 1.00000
297 -1.1368 1.00000
298 -0.9632 1.00000
299 -0.9563 1.00000
300 -0.9334 1.00000
301 -0.7372 1.00000
302 -0.7335 1.00000
303 -0.7307 1.00000
304 -0.7303 1.00000
305 -0.7268 1.00000
306 -0.7258 1.00000
307 -0.6662 1.00000
308 -0.6626 1.00000
309 -0.5887 1.00000
310 -0.5406 1.00000
311 -0.5342 1.00000
312 -0.5307 1.00000
313 -0.5282 1.00000
314 -0.5143 1.00000
315 -0.4836 1.00000
316 -0.4175 1.00000
317 -0.4054 1.00000
318 -0.3876 1.00000
319 -0.3297 1.00061
320 -0.3285 1.00069
321 -0.3271 1.00078
322 -0.2227 0.86915
323 -0.2118 0.72740
324 -0.1665 0.06871
325 -0.1659 0.06371
326 -0.1606 0.02609
327 -0.1605 0.02545
328 -0.1570 0.00622
329 -0.1535 -0.00868
330 -0.1527 -0.01171
331 -0.1507 -0.01803
332 -0.1495 -0.02101
333 -0.1427 -0.03268
334 -0.1410 -0.03409
335 -0.1359 -0.03543
336 -0.0977 -0.00798
337 -0.0971 -0.00764
338 -0.0943 -0.00633
339 0.0424 -0.00000
340 0.0634 -0.00000
341 0.0698 -0.00000
342 0.0796 -0.00000
343 0.0817 -0.00000
344 0.0840 -0.00000
345 0.0849 -0.00000
346 0.0943 -0.00000
347 0.1003 -0.00000
348 0.1038 -0.00000
349 0.1066 -0.00000
350 0.1082 -0.00000
351 0.1104 -0.00000
352 0.1126 -0.00000
353 0.1812 -0.00000
354 0.3884 -0.00000
355 0.3903 -0.00000
356 0.3913 -0.00000
357 0.4156 -0.00000
358 0.4158 -0.00000
359 0.4173 -0.00000
360 0.4722 -0.00000
361 0.7467 -0.00000
362 0.7562 -0.00000
363 0.7783 -0.00000
364 1.7615 0.00000
365 1.8695 0.00000
366 1.8710 0.00000
367 1.8711 0.00000
368 1.8725 0.00000
369 1.8737 0.00000
370 1.8806 0.00000
371 2.1419 0.00000
372 2.1691 0.00000
373 2.1810 0.00000
374 2.1852 0.00000
375 2.1948 0.00000
376 2.2021 0.00000
377 2.2249 0.00000
378 2.2482 0.00000
379 2.3358 0.00000
380 2.3984 0.00000
381 2.4078 0.00000
382 2.4103 0.00000
383 2.4121 0.00000
384 2.4478 0.00000
385 2.4670 0.00000
386 2.5361 0.00000
387 2.5456 0.00000
388 2.5515 0.00000
389 2.8806 0.00000
390 2.8860 0.00000
391 2.8979 0.00000
392 3.4828 0.00000
393 3.5131 0.00000
394 3.5179 0.00000
395 3.5350 0.00000
396 3.5566 0.00000
397 3.5889 0.00000
398 4.3218 0.00000
399 4.4025 0.00000
400 4.4593 0.00000
401 4.4921 0.00000
402 4.5277 0.00000
403 4.5675 0.00000
404 4.6611 0.00000
405 4.8173 0.00000
406 5.1500 0.00000
407 5.2642 0.00000
408 5.3450 0.00000
409 5.3645 0.00000
410 5.3940 0.00000
411 5.4010 0.00000
412 5.4324 0.00000
413 5.4533 0.00000
414 5.5380 0.00000
415 5.7500 0.00000
416 5.8308 0.00000
417 5.8404 0.00000
418 5.8912 0.00000
419 5.9409 0.00000
420 5.9552 0.00000
421 5.9705 0.00000
422 6.1468 0.00000
423 6.2977 0.00000
424 6.3113 0.00000
425 6.3820 0.00000
426 6.4055 0.00000
427 6.4177 0.00000
428 6.4672 0.00000
429 6.4944 0.00000
430 6.5679 0.00000
431 6.6999 0.00000
432 6.7391 0.00000
433 6.8267 0.00000
434 6.8411 0.00000
435 6.8677 0.00000
436 6.9038 0.00000
437 7.0092 0.00000
438 7.1362 0.00000
439 7.1842 0.00000
440 7.2109 0.00000
441 7.2693 0.00000
442 7.3054 0.00000
443 7.3118 0.00000
444 7.3313 0.00000
445 7.3884 0.00000
446 7.4261 0.00000
447 7.4684 0.00000
448 7.5213 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5652 1.00000
2 -21.1956 1.00000
3 -20.8278 1.00000
4 -20.0740 1.00000
5 -11.7938 1.00000
6 -9.6074 1.00000
7 -9.5393 1.00000
8 -8.8740 1.00000
9 -8.6114 1.00000
10 -8.2635 1.00000
11 -8.2622 1.00000
12 -8.1944 1.00000
13 -7.5586 1.00000
14 -7.3745 1.00000
15 -7.3728 1.00000
16 -7.2455 1.00000
17 -7.2242 1.00000
18 -7.0761 1.00000
19 -7.0443 1.00000
20 -7.0381 1.00000
21 -7.0327 1.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72279
E6 (eV) : -19.9454
E8 (eV) : -17.7774
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389330.75797388736.44644************ -347.68172 -185.27730 -25.09630
Hartree399592.90875399128.88483************ -262.29005 -158.85727 24.37199
E(xc) -2990.75126 -2991.06103 -3009.44849 -0.34738 -0.26033 -0.20448
Local ************************807038.57505 598.34871 340.15075 -6.69701
n-local 308.92093 304.31964 241.19904 2.00530 2.31773 -0.13625
augment 3335.92736 3337.34384 3450.18975 -0.06911 -0.77956 -0.30970
Kinetic 9860.30258 9869.00809 10152.78499 9.37390 3.51731 7.63352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69523 -39.62850 -26.75221 0.02329 0.01632 -0.01922
-------------------------------------------------------------------------------------
Total -66.33733 -66.11926 -2.22782 -0.63707 0.82767 -0.45746
in kB -34.36652 -34.25355 -1.15414 -0.33004 0.42878 -0.23699
external pressure = -23.26 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
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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.843E+00 0.176E+01 0.288E+04 0.853E+00 -.173E+01 -.288E+04 -.688E-02 -.240E-01 -.104E+01 -.412E-03 -.384E-04 0.462E-03
-.414E+00 0.124E+01 0.287E+04 0.416E+00 -.125E+01 -.287E+04 -.845E-03 0.116E-01 -.991E+00 -.318E-03 -.339E-03 0.897E-03
0.107E+01 0.108E+01 0.288E+04 -.108E+01 -.106E+01 -.288E+04 0.647E-02 -.184E-01 -.102E+01 0.712E-04 -.186E-03 0.473E-03
0.451E+00 -.206E+01 0.106E+04 -.457E+00 0.207E+01 -.106E+04 0.805E-02 -.108E-01 -.373E+00 -.158E-03 0.736E-03 0.184E-02
-.212E+01 0.347E+00 0.107E+04 0.213E+01 -.323E+00 -.107E+04 -.779E-02 -.221E-01 -.411E+00 0.956E-04 0.387E-03 0.202E-02
-.281E+01 -.292E+01 0.107E+04 0.281E+01 0.294E+01 -.107E+04 0.205E-03 -.280E-01 -.377E+00 0.256E-03 0.813E-03 0.173E-02
0.414E+01 0.862E+00 0.107E+04 -.412E+01 -.830E+00 -.107E+04 -.115E-01 -.335E-01 -.340E+00 0.130E-03 -.394E-04 0.171E-02
-.852E-01 0.147E+01 0.106E+04 0.835E-01 -.148E+01 -.106E+04 0.239E-02 0.769E-02 -.392E+00 -.107E-03 0.823E-04 0.210E-02
0.340E+01 0.439E+01 0.106E+04 -.335E+01 -.438E+01 -.106E+04 -.527E-01 -.268E-02 -.407E+00 0.199E-03 -.741E-03 0.196E-02
0.434E+00 -.173E+01 0.107E+04 -.413E+00 0.175E+01 -.107E+04 -.234E-01 -.236E-01 -.347E+00 0.702E-03 0.131E-03 0.205E-02
0.116E+01 0.256E+01 0.106E+04 -.110E+01 -.254E+01 -.106E+04 -.692E-01 -.145E-01 -.455E+00 0.597E-03 -.384E-03 0.236E-02
-.391E+01 0.291E+00 0.108E+04 0.388E+01 -.250E+00 -.108E+04 0.229E-01 -.416E-01 -.391E+00 -.131E-03 0.448E-04 0.195E-02
-.539E+00 -.602E+01 0.107E+04 0.545E+00 0.601E+01 -.107E+04 -.624E-02 0.367E-02 -.354E+00 0.300E-03 0.346E-03 0.177E-02
0.184E+01 0.696E+00 0.108E+04 -.184E+01 -.699E+00 -.108E+04 0.456E-02 0.246E-02 -.317E+00 -.950E-04 -.380E-03 0.163E-02
0.276E+01 -.526E+01 0.107E+04 -.277E+01 0.525E+01 -.107E+04 0.886E-02 0.114E-01 -.356E+00 -.398E-03 0.267E-03 0.189E-02
-.329E+01 0.396E+01 0.106E+04 0.327E+01 -.396E+01 -.106E+04 0.155E-01 0.126E-02 -.404E+00 -.341E-03 -.350E-03 0.269E-02
-.231E+00 0.690E+00 0.106E+04 0.212E+00 -.709E+00 -.106E+04 0.208E-01 0.200E-01 -.423E+00 -.685E-03 -.145E-03 0.254E-02
-.802E+00 0.582E+01 0.107E+04 0.760E+00 -.582E+01 -.107E+04 0.415E-01 0.489E-02 -.415E+00 -.457E-03 -.686E-03 0.225E-02
-.226E-01 -.297E+01 0.105E+04 0.254E-01 0.288E+01 -.105E+04 -.271E-02 0.889E-01 -.504E+00 0.890E-04 -.803E-04 0.248E-02
0.105E+02 0.180E+02 -.744E+03 -.105E+02 -.180E+02 0.744E+03 -.384E-01 -.244E-02 0.290E+00 0.287E-04 -.886E-03 0.234E-02
0.161E+02 -.546E+01 -.734E+03 -.161E+02 0.546E+01 0.734E+03 0.814E-02 0.174E-03 0.363E+00 -.215E-03 0.549E-04 0.244E-02
0.105E+02 0.979E+01 -.769E+03 -.105E+02 -.978E+01 0.769E+03 0.192E-01 -.797E-02 0.352E+00 0.882E-04 -.657E-03 0.246E-02
0.234E+01 -.368E+01 -.765E+03 -.237E+01 0.365E+01 0.765E+03 0.269E-01 0.286E-01 0.412E+00 -.856E-05 0.253E-03 0.242E-02
0.256E+01 0.148E+02 -.778E+03 -.254E+01 -.148E+02 0.778E+03 -.185E-01 0.124E-01 0.367E+00 -.250E-04 -.224E-03 0.219E-02
-.429E+01 -.550E+01 -.781E+03 0.429E+01 0.550E+01 0.780E+03 0.237E-02 0.264E-02 0.402E+00 0.170E-03 0.793E-03 0.201E-02
0.328E+01 0.622E+01 -.782E+03 -.328E+01 -.625E+01 0.781E+03 0.472E-02 0.315E-01 0.383E+00 0.240E-03 -.109E-03 0.200E-02
0.699E+01 -.615E+01 -.774E+03 -.697E+01 0.621E+01 0.774E+03 -.129E-01 -.577E-01 0.398E+00 -.275E-03 0.770E-03 0.231E-02
-.171E+02 -.782E+01 -.745E+03 0.171E+02 0.781E+01 0.745E+03 0.537E-02 0.150E-01 0.383E+00 0.567E-04 0.986E-04 0.242E-02
-.951E+01 0.151E+02 -.741E+03 0.959E+01 -.151E+02 0.740E+03 -.762E-01 0.706E-02 0.404E+00 -.599E-04 -.748E-03 0.261E-02
-.192E+01 -.938E+01 -.718E+03 0.192E+01 0.940E+01 0.718E+03 -.758E-02 -.143E-01 0.280E+00 0.167E-03 -.113E-03 0.243E-02
-.106E+02 0.623E+01 -.770E+03 0.106E+02 -.630E+01 0.770E+03 0.346E-02 0.708E-01 0.409E+00 -.579E-04 -.533E-03 0.273E-02
-.657E+01 -.170E+02 -.755E+03 0.657E+01 0.170E+02 0.755E+03 0.328E-02 -.557E-01 0.437E+00 0.341E-03 0.661E-03 0.217E-02
-.169E+01 -.185E+01 -.786E+03 0.168E+01 0.185E+01 0.786E+03 0.150E-01 0.186E-02 0.378E+00 0.167E-03 0.709E-04 0.244E-02
0.415E+01 -.199E+02 -.770E+03 -.415E+01 0.199E+02 0.770E+03 0.291E-02 0.705E-01 0.248E+00 -.235E-03 0.645E-03 0.246E-02
-.407E+01 0.662E+01 -.783E+03 0.409E+01 -.662E+01 0.783E+03 -.128E-01 -.370E-02 0.372E+00 -.382E-03 -.722E-04 0.268E-02
0.121E+02 0.605E+02 -.242E+04 -.121E+02 -.610E+02 0.241E+04 0.563E-01 0.558E+00 0.173E+01 0.101E-03 -.462E-03 0.122E-02
0.281E+02 0.620E+02 -.260E+04 -.281E+02 -.622E+02 0.260E+04 -.246E-01 0.156E+00 0.986E+00 0.119E-03 -.136E-03 0.650E-03
0.720E+02 0.555E+02 -.250E+04 -.725E+02 -.563E+02 0.250E+04 0.443E+00 0.812E+00 0.223E+01 -.468E-04 -.369E-03 0.117E-02
-.133E+02 0.685E+02 -.258E+04 0.133E+02 -.685E+02 0.258E+04 -.273E-01 0.518E-01 0.894E+00 0.801E-05 -.200E-03 0.657E-03
0.255E+02 -.842E+02 -.246E+04 -.252E+02 0.850E+02 0.246E+04 -.311E+00 -.783E+00 0.216E+01 -.102E-03 0.920E-04 0.127E-02
0.111E+02 -.241E+02 -.262E+04 -.111E+02 0.241E+02 0.262E+04 0.554E-01 -.671E-01 0.877E+00 -.227E-03 0.435E-03 0.722E-03
0.523E+02 -.277E+02 -.257E+04 -.526E+02 0.280E+02 0.257E+04 0.370E+00 -.235E+00 0.118E+01 -.153E-04 0.238E-03 0.105E-02
0.858E+01 0.905E+01 -.264E+04 -.860E+01 -.901E+01 0.264E+04 0.163E-01 -.434E-01 0.971E+00 0.168E-03 0.404E-03 0.503E-03
0.132E+02 0.180E+02 -.264E+04 -.133E+02 -.181E+02 0.264E+04 0.398E-01 0.109E+00 0.979E+00 0.535E-04 -.186E-04 0.683E-03
-.121E+01 0.124E+02 -.262E+04 0.111E+01 -.124E+02 0.262E+04 0.104E+00 0.138E-01 0.987E+00 0.313E-04 -.333E-03 0.103E-02
-.285E+02 0.193E+02 -.263E+04 0.285E+02 -.194E+02 0.263E+04 0.312E-01 0.285E-01 0.941E+00 -.182E-03 -.104E-03 0.726E-03
-.810E+02 0.229E+02 -.252E+04 0.812E+02 -.231E+02 0.252E+04 -.173E+00 0.122E+00 0.704E+00 -.821E-04 -.415E-03 0.107E-02
-.133E+02 -.235E+02 -.263E+04 0.133E+02 0.235E+02 0.263E+04 -.228E-01 -.303E-01 0.942E+00 0.112E-03 0.350E-03 0.607E-03
-.467E+02 -.850E+02 -.247E+04 0.471E+02 0.852E+02 0.247E+04 -.409E+00 -.152E+00 0.203E+00 0.825E-04 0.196E-04 0.119E-02
-.600E+01 -.536E+02 -.262E+04 0.605E+01 0.538E+02 0.262E+04 -.576E-01 -.102E+00 0.925E+00 -.502E-04 0.377E-03 0.826E-03
-.371E+02 -.291E+02 -.261E+04 0.371E+02 0.291E+02 0.261E+04 -.198E-01 -.185E-01 0.901E+00 0.347E-04 0.138E-03 0.957E-03
-.251E+02 0.236E+02 -.225E+03 0.249E+02 -.235E+02 0.220E+03 0.578E+00 -.156E+01 0.501E+01 -.239E-04 -.255E-06 -.359E-04
-.630E+02 -.544E+02 -.267E+03 0.675E+02 0.582E+02 0.263E+03 -.453E+01 -.352E+01 0.389E+01 -.149E-04 -.329E-04 -.137E-04
-.339E+02 0.280E+02 -.316E+03 0.412E+02 -.312E+02 0.318E+03 -.718E+01 0.320E+01 -.251E+01 0.143E-04 -.178E-04 -.300E-04
0.209E+02 -.929E+02 -.330E+03 -.213E+02 0.101E+03 0.333E+03 0.261E+00 -.793E+01 -.255E+01 0.201E-04 -.368E-04 -.523E-04
-.184E+02 -.103E+03 -.168E+04 -.846E+01 0.923E+02 0.168E+04 0.268E+02 0.106E+02 0.875E+00 -.272E-04 -.197E-03 -.124E-03
0.174E+03 -.193E+01 -.182E+04 -.207E+03 -.216E+02 0.180E+04 0.327E+02 0.236E+02 0.201E+02 0.162E-03 -.143E-03 -.188E-03
-.193E+03 0.273E+03 -.167E+04 0.211E+03 -.311E+03 0.168E+04 -.184E+02 0.389E+02 -.130E+02 -.240E-03 0.153E-03 -.498E-03
0.255E+03 0.317E+02 -.166E+04 -.304E+03 -.391E+02 0.168E+04 0.493E+02 0.736E+01 -.131E+02 0.873E-04 -.787E-04 -.504E-03
-.191E+03 -.167E+03 -.172E+04 0.193E+03 0.178E+03 0.173E+04 -.233E+01 -.100E+02 -.124E+02 -.166E-03 -.150E-03 -.482E-03
-----------------------------------------------------------------------------------------------
-.771E+02 -.609E+02 0.129E+02 -.199E-12 0.199E-12 -.275E-10 0.771E+02 0.609E+02 -.130E+02 -.189E-03 -.486E-03 0.927E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00230 6.36571 0.01893 0.000847 -0.001566 -0.007180
9.61913 8.76632 0.01610 -0.000520 -0.001532 -0.001673
8.23257 6.36681 0.01668 0.001398 -0.001119 -0.005133
6.84477 8.76688 0.02454 0.002399 -0.001769 -0.004616
12.38795 3.96443 0.02043 0.002009 -0.000717 -0.004800
11.00436 1.56240 0.03034 0.001027 0.000067 -0.000704
9.61805 3.96427 0.02035 0.001106 -0.000715 -0.007290
2.68907 1.56595 0.02085 0.001040 -0.002194 -0.002695
15.16066 8.76620 0.03008 0.002786 -0.000481 -0.003809
13.77263 6.36717 0.01583 0.002745 -0.001578 -0.002758
12.38788 8.76580 0.02308 0.002809 -0.001296 -0.001459
5.45945 6.36625 0.01443 0.003547 0.001121 -0.005351
8.23133 1.56258 0.02589 0.002229 -0.000154 -0.003282
6.84678 3.96365 0.01866 0.002659 -0.000839 -0.010892
5.46026 1.56293 0.02467 0.000455 -0.000802 -0.007507
4.07372 3.96410 0.01474 0.000160 -0.000977 -0.010714
12.38833 7.16110 2.31641 0.001789 -0.000586 -0.006532
11.00387 4.75796 2.31503 -0.000269 0.001716 -0.008549
9.61854 7.16418 2.31283 0.003260 -0.002587 -0.007466
13.77503 4.76046 2.30782 0.001543 -0.001378 -0.006404
11.00392 9.56133 2.32267 0.000541 0.002680 -0.008293
4.07754 2.36200 2.31809 -0.000888 0.001397 -0.005070
8.23471 9.56615 2.31315 -0.001796 -0.002319 -0.002694
12.39366 2.35912 2.32260 -0.003047 0.000928 -0.005968
8.23212 4.76048 2.31000 -0.001925 0.000218 -0.008980
6.84466 7.16137 2.31213 0.000178 -0.003334 -0.006226
5.45909 4.75966 2.30486 -0.002117 -0.001115 -0.012597
15.16071 7.15943 2.31520 0.001256 0.000564 -0.005658
9.61915 2.35677 2.32064 -0.001280 0.003590 -0.005911
13.77405 9.56094 2.32552 0.002035 0.001051 -0.004496
6.84605 2.35951 2.32007 -0.001333 -0.000168 -0.012297
16.54776 9.55601 2.33278 0.000236 0.003215 -0.008546
5.46160 3.15387 4.57090 -0.006390 -0.003752 -0.017817
4.06990 5.55424 4.55331 -0.005197 -0.000949 -0.009199
2.68550 3.15366 4.57492 -0.003972 -0.000922 -0.014063
12.38455 5.55169 4.56699 -0.002378 0.003827 -0.007808
6.84665 0.75711 4.58510 -0.002114 -0.002419 -0.013117
11.00304 7.95772 4.57846 0.002084 -0.000600 -0.009336
4.07340 0.75843 4.58041 0.000609 0.000542 -0.010460
13.77421 7.96212 4.57554 0.001219 0.002308 -0.006731
9.62100 5.55441 4.56450 0.001132 0.002081 -0.021007
8.23871 3.15255 4.56890 -0.001654 -0.003526 -0.020455
6.84621 5.55573 4.55510 -0.004221 0.002990 -0.012587
11.00516 3.14841 4.57711 0.000482 0.000133 -0.015269
8.23173 7.96944 4.56175 -0.001765 0.005208 -0.016699
1.30107 0.75562 4.58395 -0.001632 0.000623 -0.006984
5.45978 7.95234 4.58656 -0.001334 0.007199 -0.017633
9.61865 0.75372 4.58852 0.001555 0.001977 -0.011412
6.84744 3.93972 6.84009 -0.002276 -0.001016 -0.050340
5.45728 1.54577 6.88257 -0.004470 -0.008062 -0.011649
4.05597 3.94194 6.84151 -0.004494 0.002576 -0.004681
8.23158 1.54945 6.88539 0.002431 -0.001292 -0.016489
5.45474 6.35063 6.84325 0.000954 0.010233 -0.015417
15.15462 8.75505 6.88919 -0.001826 0.000772 -0.011160
13.75421 6.36028 6.84111 -0.003136 -0.002955 -0.003506
12.38474 8.75693 6.88386 -0.003341 -0.002668 -0.011243
2.68100 1.54623 6.88245 -0.000617 0.000287 -0.015274
12.37881 3.95101 6.87500 0.008637 0.001968 -0.009117
10.99883 1.55039 6.88834 0.004738 -0.001935 -0.014460
9.62321 3.94861 6.86612 0.000245 0.012289 -0.019637
9.61642 8.75721 6.87684 0.002811 0.005892 -0.005701
8.24485 6.37175 6.82637 0.012307 0.012989 -0.018735
6.84692 8.75655 6.88034 -0.004066 0.001977 -0.005237
11.00097 6.35425 6.87472 -0.003219 0.000709 0.001526
8.33423 3.66104 9.74610 0.404064 -1.466585 0.571907
8.26441 5.50034 8.87013 0.012846 0.191114 0.333789
5.55828 4.89342 9.55878 0.146227 -0.002671 0.017090
4.69380 6.17212 9.55804 -0.122455 0.155342 0.108382
7.59944 4.98299 9.42151 -0.028041 0.098708 0.640472
4.70012 5.24893 9.25214 -0.137524 0.012882 0.038199
8.49267 3.26611 10.73627 -0.091477 0.624191 -0.901875
6.41999 4.40656 11.59165 0.010122 -0.050362 0.340888
7.81319 4.62205 11.25857 -0.199744 0.401584 -0.531602
-----------------------------------------------------------------------------------
total drift: -0.000345 -0.000016 -0.003635
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1967693473 eV
energy without entropy= -454.1947265492 energy(sigma->0) = -454.19608841
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.370 0.214 7.216 7.800
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.789
52 0.375 0.215 7.203 7.793
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.209 7.802
61 0.376 0.216 7.201 7.793
62 0.383 0.225 7.216 7.824
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.049 0.712 0.349 2.109
66 1.134 0.651 0.328 2.114
67 1.165 0.653 0.354 2.172
68 1.182 0.634 0.355 2.170
69 0.153 0.627 0.000 0.779
70 0.148 0.639 0.000 0.787
71 0.152 0.627 0.000 0.780
72 0.154 0.625 0.000 0.779
73 0.528 0.675 0.091 1.294
--------------------------------------------------
tot 29.35 21.46 462.33 513.14
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): 5896.251
User time (sec): 4650.890
System time (sec): 1245.362
Elapsed time (sec): 5900.419
Maximum memory used (kb): 213844.
Average memory used (kb): N/A
Minor page faults: 142468
Major page faults: 6
Voluntary context switches: 3209