iterations/neb1_max2_image04_iter5_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 2024.09.26 13:02:31
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 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 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 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 26 2.80 27 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 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 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 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
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 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 24 2.77 18 2.77 31 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 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 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 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78
42 2.78 51 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 48 2.77 39 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 17 2.77 41 2.77 21 2.77 45 2.77 40 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 37 2.77 46 2.77 22 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 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 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.77 48 2.77 24 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 39 2.76 26 2.76 19 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 53 2.77 45 2.77 32 2.77 40 2.77 34 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 37 2.77 30 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.235- 66 2.69 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 43 2.80
51 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 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 2.79 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 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 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 66 2.77 52 2.78 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 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.19 61 2.75 64 2.76 41 2.77 63 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.568 0.370 0.325- 71 1.33 66 1.93
66 0.455 0.556 0.301- 69 1.01 65 1.93 62 2.19 49 2.69 60 2.77
67 0.246 0.505 0.330- 70 0.97 68 1.57
68 0.103 0.646 0.329- 70 0.96 67 1.57
69 0.432 0.541 0.334- 66 1.01
70 0.152 0.552 0.317- 68 0.96 67 0.97
71 0.599 0.359 0.370- 65 1.33
72 0.329 0.479 0.391-
73 0.472 0.456 0.394-
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)
0.660708180 0.663055870 0.000715500
0.410936910 0.913074880 0.000544560
0.410925050 0.663149710 0.000794980
0.160758090 0.913095360 0.001000480
0.910653620 0.412930900 0.000750480
0.911072260 0.162714280 0.001071360
0.660984610 0.412943010 0.000864950
0.160982900 0.162938620 0.000696750
0.910777660 0.913046200 0.001136410
0.910480230 0.663218120 0.000611230
0.660689600 0.912997290 0.000782610
0.160745470 0.663140420 0.000655520
0.660980860 0.162719230 0.000944510
0.411135780 0.412808940 0.000765070
0.410998020 0.162797390 0.000890880
0.160886290 0.412844090 0.000605850
0.744307260 0.745848060 0.079789630
0.744678650 0.495467090 0.079846470
0.494445560 0.746129140 0.079705430
0.994291360 0.495716150 0.079386310
0.494555760 0.995733240 0.079969340
0.244716740 0.245851500 0.079827010
0.244608080 0.996199370 0.079700930
0.994952380 0.245353440 0.079903230
0.494635420 0.495689410 0.079671220
0.244263580 0.745776200 0.079724300
0.244558160 0.495491150 0.079413560
0.994497030 0.745615630 0.079804740
0.744955090 0.245214990 0.079951900
0.744337630 0.995682160 0.080117290
0.494607200 0.245637600 0.079950830
0.994874240 0.995052350 0.080425750
0.328547780 0.328163690 0.157491010
0.077752530 0.578118550 0.156753190
0.077636530 0.328090080 0.157319470
0.827865150 0.577995380 0.157300570
0.578112740 0.078618720 0.157928570
0.577948750 0.828586310 0.157745250
0.327801330 0.078934950 0.157749000
0.827678490 0.829214730 0.157584330
0.578677060 0.578248840 0.157266060
0.579389480 0.327956820 0.157362390
0.328031050 0.578572520 0.156874710
0.828917040 0.327348140 0.157699430
0.327174040 0.830187900 0.157132850
0.077884240 0.078462360 0.157948690
0.078398190 0.827854180 0.158203730
0.828497770 0.078133500 0.158094780
0.412695370 0.409686480 0.235465030
0.411657510 0.160342750 0.237021920
0.160008650 0.409805660 0.235334120
0.661976440 0.160721520 0.237119810
0.161476010 0.660891120 0.235955560
0.910914220 0.911514010 0.237310800
0.909430300 0.662008350 0.235462490
0.661141770 0.911589500 0.237084860
0.161135940 0.160721710 0.237010850
0.910815760 0.411132970 0.236776160
0.911473450 0.161025090 0.237367910
0.662797150 0.411057310 0.236638820
0.411321140 0.911957710 0.236925960
0.411962190 0.663590900 0.234909020
0.161461620 0.911940750 0.237148880
0.661357410 0.661713660 0.236889250
0.568415590 0.370356140 0.325039950
0.455173770 0.555921970 0.301112290
0.246083330 0.504766280 0.329866620
0.103244450 0.645569820 0.329300860
0.432023760 0.541418710 0.333672820
0.152376220 0.551967090 0.317427410
0.599410860 0.358733430 0.369698220
0.328710230 0.479487320 0.391262790
0.471789130 0.455980720 0.393505880
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)
0.66070818 0.66305587 0.00071550
0.41093691 0.91307488 0.00054456
0.41092505 0.66314971 0.00079498
0.16075809 0.91309536 0.00100048
0.91065362 0.41293090 0.00075048
0.91107226 0.16271428 0.00107136
0.66098461 0.41294301 0.00086495
0.16098290 0.16293862 0.00069675
0.91077766 0.91304620 0.00113641
0.91048023 0.66321812 0.00061123
0.66068960 0.91299729 0.00078261
0.16074547 0.66314042 0.00065552
0.66098086 0.16271923 0.00094451
0.41113578 0.41280894 0.00076507
0.41099802 0.16279739 0.00089088
0.16088629 0.41284409 0.00060585
0.74430726 0.74584806 0.07978963
0.74467865 0.49546709 0.07984647
0.49444556 0.74612914 0.07970543
0.99429136 0.49571615 0.07938631
0.49455576 0.99573324 0.07996934
0.24471674 0.24585150 0.07982701
0.24460808 0.99619937 0.07970093
0.99495238 0.24535344 0.07990323
0.49463542 0.49568941 0.07967122
0.24426358 0.74577620 0.07972430
0.24455816 0.49549115 0.07941356
0.99449703 0.74561563 0.07980474
0.74495509 0.24521499 0.07995190
0.74433763 0.99568216 0.08011729
0.49460720 0.24563760 0.07995083
0.99487424 0.99505235 0.08042575
0.32854778 0.32816369 0.15749101
0.07775253 0.57811855 0.15675319
0.07763653 0.32809008 0.15731947
0.82786515 0.57799538 0.15730057
0.57811274 0.07861872 0.15792857
0.57794875 0.82858631 0.15774525
0.32780133 0.07893495 0.15774900
0.82767849 0.82921473 0.15758433
0.57867706 0.57824884 0.15726606
0.57938948 0.32795682 0.15736239
0.32803105 0.57857252 0.15687471
0.82891704 0.32734814 0.15769943
0.32717404 0.83018790 0.15713285
0.07788424 0.07846236 0.15794869
0.07839819 0.82785418 0.15820373
0.82849777 0.07813350 0.15809478
0.41269537 0.40968648 0.23546503
0.41165751 0.16034275 0.23702192
0.16000865 0.40980566 0.23533412
0.66197644 0.16072152 0.23711981
0.16147601 0.66089112 0.23595556
0.91091422 0.91151401 0.23731080
0.90943030 0.66200835 0.23546249
0.66114177 0.91158950 0.23708486
0.16113594 0.16072171 0.23701085
0.91081576 0.41113297 0.23677616
0.91147345 0.16102509 0.23736791
0.66279715 0.41105731 0.23663882
0.41132114 0.91195771 0.23692596
0.41196219 0.66359090 0.23490902
0.16146162 0.91194075 0.23714888
0.66135741 0.66171366 0.23688925
0.56841559 0.37035614 0.32503995
0.45517377 0.55592197 0.30111229
0.24608333 0.50476628 0.32986662
0.10324445 0.64556982 0.32930086
0.43202376 0.54141871 0.33367282
0.15237622 0.55196709 0.31742741
0.59941086 0.35873343 0.36969822
0.32871023 0.47948732 0.39126279
0.47178913 0.45598072 0.39350588
position of ions in cartesian coordinates (Angst):
11.00082126 6.36635502 0.02078700
9.61760009 8.76692162 0.01582078
8.23202115 6.36725603 0.02309609
6.84400634 8.76711826 0.02906636
12.38538605 3.96477103 0.02180325
11.00296437 1.56230707 0.03112559
9.61739811 3.96488731 0.02512888
2.68804308 1.56446108 0.02024227
15.15912497 8.76664625 0.03301545
13.77091815 6.36791287 0.01775771
12.38615280 8.76617664 0.02273671
5.45825393 6.36716683 0.01904444
8.23025374 1.56235460 0.02744029
6.84660617 3.96360003 0.02222713
5.45915254 1.56310505 0.02588221
4.07231023 3.96393752 0.01760140
12.38663010 7.16128724 2.31808122
11.00277350 4.75724526 2.31973256
9.61799684 7.16398604 2.31563501
13.77158504 4.75963662 2.30636380
11.00288624 9.56056887 2.32330223
4.07601503 2.36055211 2.31916720
8.23432555 9.56504443 2.31550427
12.39104076 2.35576997 2.32138157
8.23180191 4.75937987 2.31464112
6.84229802 7.16059727 2.31618322
5.45812156 4.75747627 2.30715548
15.15917032 7.15905555 2.31852020
9.61857859 2.35444063 2.32279555
13.77190942 9.56007842 2.32760053
6.84533956 2.35849834 2.32276447
16.54609217 9.55403128 2.33656204
5.46173473 3.15087559 4.57549374
4.06680519 5.55082626 4.55405829
2.67949902 3.15016882 4.57051009
12.38254519 5.54964363 4.56996100
6.84529638 0.75486050 4.58820591
11.00088539 7.95570155 4.58288002
4.07187209 0.75789679 4.58298897
13.77309739 7.96173535 4.57820491
9.62122707 5.55207724 4.56895840
8.24164453 3.14888932 4.57175702
6.84413440 5.55518506 4.55758874
11.00475718 3.14304506 4.58154884
8.22944987 7.97107927 4.56508833
1.29844679 0.75335920 4.58879045
5.45836031 7.94867198 4.59619997
9.61860010 0.75020164 4.59303471
6.84658799 3.93361962 6.84082711
5.45285707 1.53953674 6.88605852
4.04573654 3.93476393 6.83702385
8.23021743 1.54317351 6.88890246
5.45388448 6.34557009 6.85507819
15.15214538 8.75193487 6.89445118
13.75257139 6.35629722 6.84075331
12.38336195 8.75265969 6.88788707
2.67745049 1.54317534 6.88573691
12.37721695 3.94750814 6.87891859
10.99804839 1.54608825 6.89611036
9.62704027 3.94678169 6.87492854
9.61566704 8.75619507 6.88327065
8.24596553 6.37149213 6.82467367
6.84540578 8.75603223 6.88974701
11.00057873 6.35346774 6.88220413
8.35501659 3.55598793 9.44319460
8.12819071 5.33770499 8.74803836
5.52644718 4.84653177 9.58342101
4.72334421 6.19846207 9.56698432
7.79113081 5.19845141 9.69400030
4.74918121 5.29973206 9.22203195
8.63422812 3.44439206 10.74062507
6.30239064 4.60381492 11.36712785
7.75838430 4.37811544 11.43229502
--------------------------------------------------------------------------------------------------------
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 4613 (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) : 0.4226986E+04 (-0.2538320E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14371.485593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007321 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963575
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -404003.22015920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72008325
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00320547
eigenvalues EBANDS = 2477.14955068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.98582794 eV
energy without entropy = 4226.98903341 energy(sigma->0) = 4226.98689643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4327588E+04 (-0.3925285E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14371.485593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007321 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963575
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -404003.22015920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72008325
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00329292
eigenvalues EBANDS = -1850.44467873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60190308 eV
energy without entropy = -100.60519600 energy(sigma->0) = -100.60300072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3244119E+03 (-0.3030799E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14371.485593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007321 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963575
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -404003.22015920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72008325
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00973163
eigenvalues EBANDS = -2174.86304245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.01382809 eV
energy without entropy = -425.02355972 energy(sigma->0) = -425.01707197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8619960E+01 (-0.8510035E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14371.485593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007321 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963575
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -404003.22015920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72008325
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01074679
eigenvalues EBANDS = -2183.48401751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.63378798 eV
energy without entropy = -433.64453477 energy(sigma->0) = -433.63737024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.3025048E+00 (-0.3017343E+00)
number of electron 674.0000009 magnetization 69.8643719
augmentation part 188.2598373 magnetization 53.6777262
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14371.485593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99851E+01 rms(broyden)= 0.99847E+01
rms(prec ) = 0.10063E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963575
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -404003.22015920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72008325
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01075228
eigenvalues EBANDS = -2183.78652778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.93629276 eV
energy without entropy = -433.94704504 energy(sigma->0) = -433.93987685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9675
total energy-change (2. order) : 0.4421553E+02 (-0.1069045E+02)
number of electron 674.0000010 magnetization 67.5958487
augmentation part 200.1965066 magnetization 51.5294268
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.936743 electrons x Angstroem
Tr[quadrupol] -14358.261565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025671 eV
added-field ion interaction 7.895387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78180E+01 rms(broyden)= 0.78167E+01
rms(prec ) = 0.85668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52203061
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403157.18720405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51123371
PAW double counting = 52074.07626192 -50366.02366858
entropy T*S EENTRO = 0.01284711
eigenvalues EBANDS = -2908.46026444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.72076450 eV
energy without entropy = -389.73361161 energy(sigma->0) = -389.72504687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.4379267E+03 (-0.4448128E+02)
number of electron 674.0000009 magnetization 66.2675759
augmentation part 181.1533649 magnetization 46.7981011
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.963077 electrons x Angstroem
Tr[quadrupol] -14368.394465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.418405 eV
added-field ion interaction -307.990096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15449E+02 rms(broyden)= 0.15448E+02
rms(prec ) = 0.20890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5235
0.9266 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1044.24381306
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403992.50086997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.66853686
PAW double counting = 55261.78970008 -53578.60348750
entropy T*S EENTRO = -0.00948726
eigenvalues EBANDS = -2160.06363832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.64743382 eV
energy without entropy = -827.63794656 energy(sigma->0) = -827.64427140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.3420617E+03 (-0.1018609E+02)
number of electron 674.0000010 magnetization 62.7807333
augmentation part 194.6562581 magnetization 52.0562179
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.956856 electrons x Angstroem
Tr[quadrupol] -14375.501943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026785 eV
added-field ion interaction 39.468679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86591E+01 rms(broyden)= 0.86587E+01
rms(prec ) = 0.97528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5956
1.3157 0.3268 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.09420853
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403834.01953071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.61020885
PAW double counting = 57005.62367204 -55343.84941829
entropy T*S EENTRO = 0.00494513
eigenvalues EBANDS = -2302.87783310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.58574831 eV
energy without entropy = -485.59069344 energy(sigma->0) = -485.58739669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.5585574E+02 (-0.7853018E+01)
number of electron 674.0000010 magnetization 59.6939580
augmentation part 199.9628856 magnetization 50.3386773
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.975397 electrons x Angstroem
Tr[quadrupol] -14351.314360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027833 eV
added-field ion interaction -37.323245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64222E+01 rms(broyden)= 0.64220E+01
rms(prec ) = 0.88551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.7505 0.6558 0.3178 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.30123710
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403088.65387631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.31849900
PAW double counting = 60387.94564702 -58762.52549297
entropy T*S EENTRO = -0.01806861
eigenvalues EBANDS = -2885.92595735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.73001290 eV
energy without entropy = -429.71194428 energy(sigma->0) = -429.72399002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.6302878E+02 (-0.3187092E+01)
number of electron 674.0000010 magnetization 57.7395573
augmentation part 199.8211805 magnetization 43.1612970
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.455647 electrons x Angstroem
Tr[quadrupol] -14383.016577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061988 eV
added-field ion interaction -42.670586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25565E+01 rms(broyden)= 0.25563E+01
rms(prec ) = 0.28416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.9264 0.6016 0.6016 0.3045 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.91973985
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403795.66906194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.45557664
PAW double counting = 61386.91509726 -59760.91666889
entropy T*S EENTRO = -0.03186034
eigenvalues EBANDS = -2116.20205779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.70123598 eV
energy without entropy = -366.66937564 energy(sigma->0) = -366.69061587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.7926194E+00 (-0.1619198E+01)
number of electron 674.0000010 magnetization 56.3567486
augmentation part 201.2910457 magnetization 40.7440520
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.597302 electrons x Angstroem
Tr[quadrupol] -14376.522316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010437 eV
added-field ion interaction -22.855581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23591E+01 rms(broyden)= 0.23587E+01
rms(prec ) = 0.24509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
2.0633 0.5964 0.5964 0.1154 0.2924 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.78629598
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403627.05840823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14199302
PAW double counting = 61993.98020632 -60374.06799196
entropy T*S EENTRO = -0.00578395
eigenvalues EBANDS = -2295.51292700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.90861658 eV
energy without entropy = -365.90283264 energy(sigma->0) = -365.90668860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.4228028E-01 (-0.4860509E+00)
number of electron 674.0000010 magnetization 54.5065231
augmentation part 201.2720753 magnetization 37.8837671
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.114325 electrons x Angstroem
Tr[quadrupol] -14376.494837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 4.715701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15159E+01 rms(broyden)= 0.15157E+01
rms(prec ) = 0.17705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
2.1273 0.6913 0.6913 0.5720 0.1154 0.3272 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.36763376
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403616.74142973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04489279
PAW double counting = 62321.10970128 -60703.24461857
entropy T*S EENTRO = -0.00294061
eigenvalues EBANDS = -2330.31213502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.95089687 eV
energy without entropy = -365.94795626 energy(sigma->0) = -365.94991666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) :-0.7034141E+01 (-0.3317504E+00)
number of electron 674.0000010 magnetization 53.2834644
augmentation part 200.9282943 magnetization 37.7905225
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.326881 electrons x Angstroem
Tr[quadrupol] -14371.545533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003126 eV
added-field ion interaction 9.582137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15213E+01 rms(broyden)= 0.15212E+01
rms(prec ) = 0.16539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
1.9970 0.8319 0.8319 0.5628 0.5628 0.1154 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.23132606
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403557.53482422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99614080
PAW double counting = 62455.85663611 -60838.11515213
entropy T*S EENTRO = -0.00475535
eigenvalues EBANDS = -2396.24240856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.98503807 eV
energy without entropy = -372.98028272 energy(sigma->0) = -372.98345295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.2034875E+01 (-0.1903709E+00)
number of electron 674.0000010 magnetization 52.1739802
augmentation part 200.6827102 magnetization 35.9316994
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.198383 electrons x Angstroem
Tr[quadrupol] -14370.857370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001151 eV
added-field ion interaction 5.223461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12389E+01 rms(broyden)= 0.12388E+01
rms(prec ) = 0.13795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
1.8512 0.9573 0.9573 0.6101 0.6101 0.1154 0.2697 0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87462404
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403552.86081872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.88872627
PAW double counting = 62266.02882893 -60645.27896067
entropy T*S EENTRO = 0.00168568
eigenvalues EBANDS = -2400.50199769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.01991294 eV
energy without entropy = -375.02159862 energy(sigma->0) = -375.02047483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.3047015E+01 (-0.1141423E+00)
number of electron 674.0000010 magnetization 49.4176925
augmentation part 200.4991053 magnetization 33.5819280
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.114497 electrons x Angstroem
Tr[quadrupol] -14371.404908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction 6.089254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99947E+00 rms(broyden)= 0.99944E+00
rms(prec ) = 0.10791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
1.6145 1.3965 1.1775 0.5642 0.5642 0.5303 0.1154 0.3194 0.3194 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.74118556
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403567.93759035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.72610829
PAW double counting = 62099.56480666 -60476.50101651
entropy T*S EENTRO = -0.00248818
eigenvalues EBANDS = -2389.48593273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.06692804 eV
energy without entropy = -378.06443986 energy(sigma->0) = -378.06609865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.5971428E+01 (-0.1773153E+00)
number of electron 674.0000010 magnetization 47.4801961
augmentation part 200.3878825 magnetization 32.1797051
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.434865 electrons x Angstroem
Tr[quadrupol] -14370.506492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005532 eV
added-field ion interaction 15.342485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80416E+00 rms(broyden)= 0.80412E+00
rms(prec ) = 0.83683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
1.7217 1.7217 1.0085 0.5992 0.5992 0.7003 0.1154 0.3836 0.3098 0.3098
0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.98926716
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403553.80559350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.53701991
PAW double counting = 62144.11842562 -60521.59087546
entropy T*S EENTRO = -0.00183745
eigenvalues EBANDS = -2414.11276109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03835558 eV
energy without entropy = -384.03651813 energy(sigma->0) = -384.03774310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.3795890E+01 (-0.8722169E-01)
number of electron 674.0000010 magnetization 44.9674395
augmentation part 200.3892234 magnetization 30.0649316
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.545092 electrons x Angstroem
Tr[quadrupol] -14370.067112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008692 eV
added-field ion interaction 30.615800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65363E+00 rms(broyden)= 0.65360E+00
rms(prec ) = 0.67208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
1.8845 1.8845 0.9417 0.9417 0.6144 0.6144 0.4898 0.1154 0.3296 0.2924
0.2804 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.25942194
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403535.10808655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.61950936
PAW double counting = 62173.20746689 -60551.36155903
entropy T*S EENTRO = -0.00340856
eigenvalues EBANDS = -2448.27558899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.83424571 eV
energy without entropy = -387.83083714 energy(sigma->0) = -387.83310952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10906
total energy-change (2. order) :-0.3793790E+01 (-0.7896940E-01)
number of electron 674.0000010 magnetization 42.1875128
augmentation part 200.4306962 magnetization 28.2523871
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.570031 electrons x Angstroem
Tr[quadrupol] -14369.529115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009506 eV
added-field ion interaction 35.418087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59397E+00 rms(broyden)= 0.59396E+00
rms(prec ) = 0.60712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
2.2436 1.8618 1.1062 1.1062 0.5976 0.5976 0.5706 0.5706 0.1154 0.3090
0.3090 0.2521 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.06089599
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403518.26645045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.93914667
PAW double counting = 62130.59084467 -60508.84242494
entropy T*S EENTRO = -0.01450364
eigenvalues EBANDS = -2470.92354354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.62803600 eV
energy without entropy = -391.61353236 energy(sigma->0) = -391.62320146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11463
total energy-change (2. order) :-0.3332335E+01 (-0.9243524E-01)
number of electron 674.0000010 magnetization 39.1017199
augmentation part 200.4271039 magnetization 26.3842604
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.587397 electrons x Angstroem
Tr[quadrupol] -14369.482956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010094 eV
added-field ion interaction 38.249664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64112E+00 rms(broyden)= 0.64111E+00
rms(prec ) = 0.66566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
2.6774 1.8690 1.3034 1.3034 0.5923 0.5923 0.6110 0.6110 0.1154 0.3113
0.3113 0.2597 0.2045 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.89188473
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403513.38230037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.79352086
PAW double counting = 62076.57799350 -60454.64954652
entropy T*S EENTRO = -0.01643914
eigenvalues EBANDS = -2480.00348316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.96037087 eV
energy without entropy = -394.94393174 energy(sigma->0) = -394.95489116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.2928070E+01 (-0.9027921E-01)
number of electron 674.0000010 magnetization 36.2981693
augmentation part 200.3917972 magnetization 24.6349165
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.602522 electrons x Angstroem
Tr[quadrupol] -14369.569951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010620 eV
added-field ion interaction 37.436832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52989E+00 rms(broyden)= 0.52988E+00
rms(prec ) = 0.54359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
3.0625 2.0945 1.4153 1.4153 0.6003 0.6003 0.6407 0.6407 0.4565 0.1154
0.3085 0.3085 0.2629 0.2045 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.07852663
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403515.60270794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.84683531
PAW double counting = 62014.40375025 -60392.12287123
entropy T*S EENTRO = -0.01460832
eigenvalues EBANDS = -2478.30536471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.88844079 eV
energy without entropy = -397.87383247 energy(sigma->0) = -397.88357135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.2798724E+01 (-0.6678844E-01)
number of electron 674.0000010 magnetization 29.7052964
augmentation part 200.2914578 magnetization 19.0419236
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.559583 electrons x Angstroem
Tr[quadrupol] -14370.081326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009161 eV
added-field ion interaction 33.099330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47933E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.49041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
4.1427 2.4093 1.5042 1.5042 0.6063 0.6063 0.7207 0.7207 0.5479 0.1154
0.3648 0.3095 0.3095 0.2562 0.2064 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.74248424
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403526.89954672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.75614106
PAW double counting = 61948.00914583 -60325.19111059
entropy T*S EENTRO = -0.01186827
eigenvalues EBANDS = -2463.92040919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.68716441 eV
energy without entropy = -400.67529614 energy(sigma->0) = -400.68320832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13300
total energy-change (2. order) :-0.5931083E+01 (-0.2518382E+00)
number of electron 674.0000010 magnetization 24.9948297
augmentation part 200.0351466 magnetization 16.9643434
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.317679 electrons x Angstroem
Tr[quadrupol] -14371.859907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002952 eV
added-field ion interaction 14.999398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48449E+00 rms(broyden)= 0.48447E+00
rms(prec ) = 0.51244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
5.0091 2.4774 1.5564 1.5564 0.7579 0.7579 0.6077 0.6077 0.4937 0.4937
0.1154 0.3033 0.3033 0.2980 0.2628 0.2046 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64876013
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403561.15061159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99129856
PAW double counting = 61785.59006469 -60161.50206438
entropy T*S EENTRO = -0.02245752
eigenvalues EBANDS = -2414.00123660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.61824749 eV
energy without entropy = -406.59578997 energy(sigma->0) = -406.61076165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12383
total energy-change (2. order) :-0.2447880E+01 (-0.9911107E-01)
number of electron 674.0000010 magnetization 23.2741155
augmentation part 199.9569974 magnetization 17.2541323
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.090922 electrons x Angstroem
Tr[quadrupol] -14373.529544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 2.665275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51000E+00 rms(broyden)= 0.50999E+00
rms(prec ) = 0.55418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
5.1008 2.4887 1.5660 1.5660 0.7578 0.7578 0.6084 0.6084 0.4784 0.4784
0.1154 0.3061 0.3061 0.2639 0.2639 0.2026 0.2026 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31734816
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403584.01681479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03773657
PAW double counting = 61706.42589564 -60082.03183345
entropy T*S EENTRO = -0.02902235
eigenvalues EBANDS = -2379.59743695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06612795 eV
energy without entropy = -409.03710559 energy(sigma->0) = -409.05645383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.4191051E+00 (-0.1412675E-01)
number of electron 674.0000010 magnetization 23.5705296
augmentation part 199.9340582 magnetization 18.4082154
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.006942 electrons x Angstroem
Tr[quadrupol] -14374.345679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.141365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50086E+00 rms(broyden)= 0.50086E+00
rms(prec ) = 0.53574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
5.0418 2.4632 1.5548 1.5548 0.7694 0.7694 0.6075 0.6075 0.3809 0.5074
0.5074 0.1154 0.2960 0.2960 0.3080 0.2893 0.2454 0.2064 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79367861
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403594.52391278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73054208
PAW double counting = 61689.15887411 -60064.79333528
entropy T*S EENTRO = -0.02779143
eigenvalues EBANDS = -2366.65128759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48523305 eV
energy without entropy = -409.45744162 energy(sigma->0) = -409.47596924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) : 0.1225124E+00 (-0.1344609E-02)
number of electron 674.0000010 magnetization 25.4469701
augmentation part 199.9393707 magnetization 20.1185467
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.014697 electrons x Angstroem
Tr[quadrupol] -14374.157315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.211579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50198E+00 rms(broyden)= 0.50198E+00
rms(prec ) = 0.54093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
5.1176 2.4194 1.5387 1.5387 1.1670 0.8002 0.8002 0.6064 0.6064 0.5332
0.5332 0.1154 0.3360 0.3360 0.3179 0.3179 0.2560 0.2077 0.2006 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86388701
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403592.64264573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84327226
PAW double counting = 61693.25494580 -60068.90345527
entropy T*S EENTRO = -0.02835761
eigenvalues EBANDS = -2368.57836634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36272065 eV
energy without entropy = -409.33436305 energy(sigma->0) = -409.35326812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) : 0.5810627E+00 (-0.8057778E-02)
number of electron 674.0000010 magnetization 27.7956395
augmentation part 199.9778309 magnetization 21.2615497
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.078740 electrons x Angstroem
Tr[quadrupol] -14373.320586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 0.898592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46206E+00 rms(broyden)= 0.46205E+00
rms(prec ) = 0.49243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
5.9303 2.7094 2.3874 1.5558 1.5558 0.9060 0.9060 0.6031 0.6031 0.6583
0.6583 0.5422 0.1154 0.3495 0.3102 0.3102 0.2716 0.2589 0.2056 0.1999
0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55072493
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403582.83639679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38142149
PAW double counting = 61715.70790675 -60091.42047711
entropy T*S EENTRO = -0.02871706
eigenvalues EBANDS = -2378.96411939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78165796 eV
energy without entropy = -408.75294090 energy(sigma->0) = -408.77208560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13615
total energy-change (2. order) :-0.2318441E+00 (-0.1744818E-01)
number of electron 674.0000010 magnetization 32.5493708
augmentation part 199.9714317 magnetization 24.5161488
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.138077 electrons x Angstroem
Tr[quadrupol] -14373.020381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction 1.575759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50458E+00 rms(broyden)= 0.50457E+00
rms(prec ) = 0.51794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
6.2934 4.9624 2.3885 1.5536 1.5536 0.9996 0.9996 0.6040 0.6040 0.6772
0.6772 0.5386 0.1154 0.3783 0.3094 0.3094 0.3013 0.2602 0.2446 0.2056
0.1999 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22751566
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403583.61599412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41042834
PAW double counting = 61726.74225701 -60102.40981053
entropy T*S EENTRO = -0.01729636
eigenvalues EBANDS = -2379.17860130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01350207 eV
energy without entropy = -408.99620571 energy(sigma->0) = -409.00773661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14073
total energy-change (2. order) : 0.7327123E+00 (-0.2240353E-01)
number of electron 674.0000010 magnetization 28.5089280
augmentation part 199.9456621 magnetization 18.7411300
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.303163 electrons x Angstroem
Tr[quadrupol] -14372.346708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002689 eV
added-field ion interaction 18.836625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63825E+00 rms(broyden)= 0.63824E+00
rms(prec ) = 0.65662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
6.8707 3.6306 2.3551 1.5757 1.5757 0.9988 0.9988 0.6039 0.6039 0.6794
0.6794 0.5490 0.2727 0.1154 0.3799 0.3099 0.3099 0.3063 0.2598 0.2488
0.2056 0.1999 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.48625128
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403572.32258652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54150122
PAW double counting = 61757.60938051 -60133.22348745
entropy T*S EENTRO = -0.00649714
eigenvalues EBANDS = -2408.19335086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.28078973 eV
energy without entropy = -408.27429259 energy(sigma->0) = -408.27862402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11892
total energy-change (2. order) :-0.1004984E+01 (-0.1082024E-01)
number of electron 674.0000010 magnetization 21.4334363
augmentation part 199.9451214 magnetization 12.8540002
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.161394 electrons x Angstroem
Tr[quadrupol] -14373.582024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction 5.694150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56793E+00 rms(broyden)= 0.56793E+00
rms(prec ) = 0.59408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
9.0075 2.2435 1.7704 1.7704 1.6840 1.6840 1.0095 1.0095 0.6045 0.6045
0.6646 0.6646 0.4981 0.4981 0.1154 0.3350 0.3130 0.3130 0.2956 0.2583
0.2482 0.2056 0.1998 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34570218
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403591.08522983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37246954
PAW double counting = 61723.26037882 -60098.86121939
entropy T*S EENTRO = -0.01166369
eigenvalues EBANDS = -2376.13421029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28577344 eV
energy without entropy = -409.27410975 energy(sigma->0) = -409.28188554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14469
total energy-change (2. order) :-0.1024428E+01 (-0.4023365E-01)
number of electron 674.0000010 magnetization 16.0625208
augmentation part 199.9196327 magnetization 10.7067167
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.072804 electrons x Angstroem
Tr[quadrupol] -14376.359326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -1.699736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64788E+00 rms(broyden)= 0.64787E+00
rms(prec ) = 0.67738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
10.5569 2.0423 2.0423 2.1891 1.7491 1.7491 1.0197 1.0197 0.6048 0.6048
0.6619 0.6619 0.5143 0.5143 0.1154 0.3346 0.3346 0.3080 0.3080 0.2600
0.2579 0.1999 0.2057 0.2105 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95242340
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403621.81429880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24034825
PAW double counting = 61691.35578072 -60067.26305252
entropy T*S EENTRO = -0.03113515
eigenvalues EBANDS = -2337.57826641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31020128 eV
energy without entropy = -410.27906613 energy(sigma->0) = -410.29982289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13454
total energy-change (2. order) :-0.5553381E+00 (-0.1771393E-01)
number of electron 674.0000010 magnetization 6.5279326
augmentation part 199.8953285 magnetization 3.6115940
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.223833 electrons x Angstroem
Tr[quadrupol] -14378.358947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction -3.890084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63331E+00 rms(broyden)= 0.63330E+00
rms(prec ) = 0.64703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
14.4073 2.1530 2.1530 2.1310 1.8447 1.8447 1.0252 1.0252 0.6049 0.6049
0.6597 0.6597 0.5383 0.5383 0.4468 0.1154 0.3715 0.3090 0.3090 0.2949
0.2587 0.2455 0.2056 0.1998 0.1765 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.76076496
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403640.37289750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56753808
PAW double counting = 61678.23817719 -60054.48104973
entropy T*S EENTRO = -0.01063348
eigenvalues EBANDS = -2316.39543809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86553934 eV
energy without entropy = -410.85490586 energy(sigma->0) = -410.86199485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14469
total energy-change (2. order) :-0.1035339E+01 (-0.3788620E-01)
number of electron 674.0000010 magnetization 4.9372258
augmentation part 199.9121136 magnetization 3.8999646
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.424400 electrons x Angstroem
Tr[quadrupol] -14381.160761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005269 eV
added-field ion interaction -22.570746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36062E+00 rms(broyden)= 0.36060E+00
rms(prec ) = 0.38072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
15.2436 2.1305 2.1305 2.1176 1.8604 1.8604 1.0052 1.0052 0.6050 0.6050
0.6446 0.6446 0.5594 0.5594 0.1154 0.3703 0.3703 0.3043 0.3043 0.3007
0.2581 0.2561 0.2561 0.2056 0.1998 0.1742 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.07629964
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403668.83077190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45907079
PAW double counting = 61631.75058231 -60008.33518907
entropy T*S EENTRO = 0.01334698
eigenvalues EBANDS = -2268.86221631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90087833 eV
energy without entropy = -411.91422531 energy(sigma->0) = -411.90532733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.2013198E+00 (-0.2243346E-02)
number of electron 674.0000010 magnetization 6.2655530
augmentation part 199.9395237 magnetization 5.4870133
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.436249 electrons x Angstroem
Tr[quadrupol] -14381.026811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005568 eV
added-field ion interaction -31.010512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29341E+00 rms(broyden)= 0.29341E+00
rms(prec ) = 0.31173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
15.3566 2.2401 2.2401 2.0448 1.8814 1.8814 0.9634 0.9634 0.6754 0.6754
0.6069 0.6069 0.6201 0.6201 0.5910 0.5910 0.1154 0.3819 0.3603 0.3099
0.3099 0.2942 0.2586 0.2468 0.2056 0.1998 0.1754 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.63623475
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403667.56115349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21328433
PAW double counting = 61630.28701490 -60007.04742816
entropy T*S EENTRO = 0.00605836
eigenvalues EBANDS = -2261.46420808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10219816 eV
energy without entropy = -412.10825652 energy(sigma->0) = -412.10421761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.1398992E+00 (-0.2462392E-02)
number of electron 674.0000010 magnetization 5.7851313
augmentation part 199.9734921 magnetization 4.8467341
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.408766 electrons x Angstroem
Tr[quadrupol] -14379.901681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004888 eV
added-field ion interaction -32.715703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27338E+00 rms(broyden)= 0.27338E+00
rms(prec ) = 0.28290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
17.5329 2.2946 2.2946 2.0282 2.0282 1.8503 0.9992 0.9992 0.9823 0.9823
0.6048 0.6048 0.5979 0.5979 0.5877 0.5877 0.4797 0.1154 0.3551 0.3101
0.3101 0.2952 0.2587 0.2524 0.2415 0.2056 0.1998 0.1753 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.93172302
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403648.74581685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01995341
PAW double counting = 61665.82237149 -60042.92735898
entropy T*S EENTRO = 0.01159072
eigenvalues EBANDS = -2278.18255944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24209740 eV
energy without entropy = -412.25368812 energy(sigma->0) = -412.24596097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.3198754E+00 (-0.3913568E-02)
number of electron 674.0000010 magnetization 3.8729951
augmentation part 200.0297738 magnetization 3.0276887
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.424496 electrons x Angstroem
Tr[quadrupol] -14379.345733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005272 eV
added-field ion interaction -35.241181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26962E+00 rms(broyden)= 0.26962E+00
rms(prec ) = 0.30064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
19.3270 2.1829 2.1829 2.1532 2.1532 1.7325 1.0857 1.0857 1.0186 1.0186
0.6048 0.6048 0.5970 0.5970 0.5850 0.5850 0.5154 0.1154 0.3666 0.3107
0.3107 0.3070 0.2873 0.2583 0.2469 0.2056 0.1998 0.1903 0.1753 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.40586186
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403629.00121439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59216066
PAW double counting = 61696.06318270 -60073.67169122
entropy T*S EENTRO = 0.00969714
eigenvalues EBANDS = -2294.78796875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56197277 eV
energy without entropy = -412.57166991 energy(sigma->0) = -412.56520515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.7766507E-01 (-0.2213433E-02)
number of electron 674.0000010 magnetization 2.4725728
augmentation part 200.0626983 magnetization 1.9224068
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.441873 electrons x Angstroem
Tr[quadrupol] -14379.715844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005712 eV
added-field ion interaction -36.683816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16060E+00 rms(broyden)= 0.16060E+00
rms(prec ) = 0.17426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
21.6253 2.3343 2.3343 2.0042 2.0042 1.5884 1.3757 1.3757 0.9979 0.9979
0.6035 0.6035 0.7062 0.7062 0.5474 0.5474 0.5884 0.5297 0.1154 0.3500
0.3095 0.3095 0.3006 0.2801 0.2588 0.2461 0.2056 0.1998 0.1706 0.1755
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.96278667
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403623.55254433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37935604
PAW double counting = 61692.78233946 -60070.61933000
entropy T*S EENTRO = 0.00348471
eigenvalues EBANDS = -2298.42372962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63963785 eV
energy without entropy = -412.64312256 energy(sigma->0) = -412.64079942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.2802508E+00 (-0.2121960E-02)
number of electron 674.0000010 magnetization 2.3815960
augmentation part 200.1104554 magnetization 2.1238933
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.411181 electrons x Angstroem
Tr[quadrupol] -14379.661391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004946 eV
added-field ion interaction -32.908963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12679E+00 rms(broyden)= 0.12679E+00
rms(prec ) = 0.14000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
21.9911 2.4317 2.4317 1.9516 1.9516 1.5476 1.5476 1.4831 0.9653 0.9653
0.7561 0.7561 0.6031 0.6031 0.5488 0.5488 0.6033 0.5446 0.1154 0.3526
0.3263 0.3099 0.3099 0.2977 0.2708 0.2590 0.2462 0.2056 0.1998 0.1753
0.1713 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.73840600
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403606.01045776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93011687
PAW double counting = 61691.30632959 -60069.39776906
entropy T*S EENTRO = 0.00062850
eigenvalues EBANDS = -2319.31514205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91988868 eV
energy without entropy = -412.92051718 energy(sigma->0) = -412.92009818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.2075536E+00 (-0.1227451E-02)
number of electron 674.0000010 magnetization 2.3763386
augmentation part 200.1426167 magnetization 2.1486297
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.358239 electrons x Angstroem
Tr[quadrupol] -14378.955243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003754 eV
added-field ion interaction -27.602884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82485E-01 rms(broyden)= 0.82481E-01
rms(prec ) = 0.88619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
22.0958 2.5881 2.5881 1.8923 1.8923 1.6326 1.6326 1.4748 1.0056 1.0056
0.7798 0.7798 0.6035 0.6035 0.5747 0.5747 0.5815 0.5815 0.5058 0.1154
0.3572 0.3095 0.3095 0.3160 0.2887 0.2595 0.2579 0.2454 0.2056 0.1998
0.1753 0.1712 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.04567610
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403582.49864724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59334623
PAW double counting = 61704.55689202 -60082.87637879
entropy T*S EENTRO = -0.00037104
eigenvalues EBANDS = -2347.77595875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12744224 eV
energy without entropy = -413.12707121 energy(sigma->0) = -413.12731857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.2061764E+00 (-0.1045597E-02)
number of electron 674.0000010 magnetization 1.7633141
augmentation part 200.1566970 magnetization 1.5321756
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.303424 electrons x Angstroem
Tr[quadrupol] -14378.100295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002693 eV
added-field ion interaction -22.474037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80061E-01 rms(broyden)= 0.80059E-01
rms(prec ) = 0.83689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
22.5523 2.6952 2.6952 1.8844 1.8844 1.7837 1.6159 1.6159 1.0379 1.0379
0.8054 0.8054 0.6037 0.6037 0.6590 0.6590 0.5444 0.5444 0.5167 0.4211
0.1154 0.3491 0.3102 0.3102 0.3011 0.2890 0.2588 0.2470 0.2470 0.2056
0.1998 0.1753 0.1711 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.17558455
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403558.08738581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29870250
PAW double counting = 61714.01049766 -60092.41533117
entropy T*S EENTRO = -0.00088664
eigenvalues EBANDS = -2377.14279902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33361869 eV
energy without entropy = -413.33273205 energy(sigma->0) = -413.33332315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.1431316E+00 (-0.1284426E-02)
number of electron 674.0000010 magnetization 1.0791668
augmentation part 200.1657761 magnetization 0.9453608
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.244497 electrons x Angstroem
Tr[quadrupol] -14377.245092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001749 eV
added-field ion interaction -16.650457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62598E-01 rms(broyden)= 0.62596E-01
rms(prec ) = 0.66693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
23.0221 2.8260 2.8260 2.2607 1.8936 1.8936 1.5949 1.5949 1.0373 1.0373
0.8676 0.8676 0.6037 0.6037 0.7121 0.7121 0.5438 0.5438 0.5877 0.5191
0.1154 0.3575 0.3296 0.3102 0.3102 0.2988 0.2753 0.2591 0.2459 0.2423
0.2056 0.1998 0.1753 0.1711 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.00010854
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403530.41987435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05993978
PAW double counting = 61708.89609383 -60087.23775291
entropy T*S EENTRO = -0.00130907
eigenvalues EBANDS = -2410.60195538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47675033 eV
energy without entropy = -413.47544126 energy(sigma->0) = -413.47631397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.9170686E-01 (-0.1176495E-02)
number of electron 674.0000010 magnetization 0.5914758
augmentation part 200.1795209 magnetization 0.5720021
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.195401 electrons x Angstroem
Tr[quadrupol] -14376.399056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001117 eV
added-field ion interaction -12.140991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68756E-01 rms(broyden)= 0.68755E-01
rms(prec ) = 0.78628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
23.1822 3.0128 3.0128 2.4737 1.9004 1.9004 1.5633 1.5633 0.9913 0.9913
0.9026 0.9026 0.6035 0.6035 0.7314 0.7314 0.7035 0.5540 0.5540 0.5115
0.1154 0.3717 0.3453 0.3101 0.3101 0.3036 0.2812 0.2594 0.2509 0.2443
0.1998 0.2056 0.2079 0.1753 0.1711 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.51020633
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403505.17970968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88519288
PAW double counting = 61703.99030808 -60082.28272135
entropy T*S EENTRO = -0.00132112
eigenvalues EBANDS = -2440.31841156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56845719 eV
energy without entropy = -413.56713607 energy(sigma->0) = -413.56801682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.6511517E-01 (-0.9582444E-03)
number of electron 674.0000010 magnetization 0.3573674
augmentation part 200.1944193 magnetization 0.4169411
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.144111 electrons x Angstroem
Tr[quadrupol] -14375.435895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction -8.094196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53893E-01 rms(broyden)= 0.53891E-01
rms(prec ) = 0.61606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
23.1843 3.2251 3.2251 2.6204 1.9084 1.9084 1.4918 1.4918 1.2883 1.0236
1.0236 0.8283 0.8283 0.6035 0.6035 0.6377 0.6377 0.5670 0.5670 0.5292
0.5292 0.1154 0.3568 0.3315 0.3103 0.3103 0.2977 0.2793 0.2588 0.2470
0.2439 0.2056 0.1998 0.1753 0.1705 0.1705 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55751060
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403479.86803597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74073897
PAW double counting = 61706.59352376 -60084.89438246
entropy T*S EENTRO = -0.00104585
eigenvalues EBANDS = -2469.58988064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63357235 eV
energy without entropy = -413.63252650 energy(sigma->0) = -413.63322374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.8272837E-01 (-0.9948705E-03)
number of electron 674.0000010 magnetization 0.1544669
augmentation part 200.2087205 magnetization 0.2407134
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.082524 electrons x Angstroem
Tr[quadrupol] -14374.317010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -2.665323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39943E-01 rms(broyden)= 0.39941E-01
rms(prec ) = 0.41264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
23.2384 4.4703 2.6737 2.6737 1.9204 1.9204 1.8123 1.4739 1.4739 1.0679
1.0679 0.8259 0.8259 0.6036 0.6036 0.7067 0.7067 0.5401 0.5401 0.5710
0.5710 0.1154 0.3916 0.3572 0.3100 0.3100 0.3165 0.2920 0.2785 0.2587
0.2466 0.2427 0.2056 0.1998 0.1753 0.1711 0.1702 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98679252
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403452.05955890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58393198
PAW double counting = 61719.24673067 -60097.61901183
entropy T*S EENTRO = -0.00094042
eigenvalues EBANDS = -2502.68224397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71630072 eV
energy without entropy = -413.71536031 energy(sigma->0) = -413.71598725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12084
total energy-change (2. order) :-0.8640758E-01 (-0.1095484E-02)
number of electron 674.0000010 magnetization -0.0947173
augmentation part 200.2162052 magnetization -0.0095121
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.018476 electrons x Angstroem
Tr[quadrupol] -14372.866455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.486480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35994E-01 rms(broyden)= 0.35992E-01
rms(prec ) = 0.38785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
23.4768 6.0928 2.5999 2.5999 1.9239 1.9239 2.0846 1.5443 1.5443 1.0410
1.0410 0.8702 0.8702 0.7495 0.7495 0.6035 0.6035 0.5983 0.5983 0.5472
0.5472 0.5023 0.1154 0.3851 0.3482 0.3101 0.3101 0.3069 0.2931 0.2747
0.2588 0.2464 0.2429 0.2056 0.1998 0.1753 0.1711 0.1702 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16582509
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403422.45560674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43533023
PAW double counting = 61734.79426339 -60113.22556270
entropy T*S EENTRO = -0.00094045
eigenvalues EBANDS = -2534.34401635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80270830 eV
energy without entropy = -413.80176785 energy(sigma->0) = -413.80239482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.6015027E-01 (-0.6185493E-03)
number of electron 674.0000010 magnetization -0.1689536
augmentation part 200.2173373 magnetization -0.0751132
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.009493 electrons x Angstroem
Tr[quadrupol] -14372.041967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.221623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30656E-01 rms(broyden)= 0.30655E-01
rms(prec ) = 0.32221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
23.5738 7.9218 2.6808 2.6808 2.2145 1.9198 1.9198 1.5471 1.5471 1.0431
1.0431 0.8693 0.8693 0.8026 0.8026 0.6035 0.6035 0.6495 0.6495 0.5486
0.5486 0.5238 0.4424 0.1154 0.3529 0.3101 0.3101 0.3084 0.3084 0.2056
0.1998 0.2836 0.2714 0.2587 0.2459 0.2432 0.1753 0.1711 0.1702 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87393496
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403406.82358929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35183605
PAW double counting = 61737.73353310 -60116.15049630
entropy T*S EENTRO = -0.00083726
eigenvalues EBANDS = -2550.67523906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86285857 eV
energy without entropy = -413.86202131 energy(sigma->0) = -413.86257948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.6581604E-01 (-0.3432608E-03)
number of electron 674.0000010 magnetization -0.0882505
augmentation part 200.2180814 magnetization -0.0118804
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.020407 electrons x Angstroem
Tr[quadrupol] -14371.482031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.389755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26533E-01 rms(broyden)= 0.26533E-01
rms(prec ) = 0.28021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
23.3774 9.1026 2.7323 2.7323 2.2345 1.9192 1.9192 1.4991 1.4991 1.1692
1.1692 0.8511 0.8511 0.8529 0.8529 0.6035 0.6035 0.6656 0.6656 0.6123
0.5433 0.5433 0.5174 0.1154 0.3744 0.3525 0.3100 0.3100 0.3184 0.2926
0.2808 0.2056 0.1998 0.2582 0.2562 0.2464 0.2423 0.1753 0.1711 0.1702
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04205724
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403397.77980359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27889061
PAW double counting = 61738.14629414 -60116.55264133
entropy T*S EENTRO = -0.00089671
eigenvalues EBANDS = -2560.89057420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92867461 eV
energy without entropy = -413.92777790 energy(sigma->0) = -413.92837570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.3416420E-01 (-0.9778119E-04)
number of electron 674.0000010 magnetization 0.0444518
augmentation part 200.2166899 magnetization 0.0915875
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.023200 electrons x Angstroem
Tr[quadrupol] -14371.301317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.095422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21730E-01 rms(broyden)= 0.21730E-01
rms(prec ) = 0.23424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
23.1128 10.0480 2.8181 2.8181 1.9215 1.9215 2.1074 1.4583 1.4583 1.3677
1.3677 0.9402 0.9402 0.8506 0.8506 0.6035 0.6035 0.6915 0.6915 0.6487
0.5465 0.5465 0.5032 0.4452 0.1154 0.3609 0.3454 0.3100 0.3100 0.3105
0.2956 0.2766 0.2056 0.1998 0.2588 0.2498 0.2426 0.2453 0.1753 0.1711
0.1702 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74772096
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403396.16972670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25430272
PAW double counting = 61738.13015774 -60116.53289120
entropy T*S EENTRO = -0.00105421
eigenvalues EBANDS = -2562.21934734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96283881 eV
energy without entropy = -413.96178460 energy(sigma->0) = -413.96248740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.3026936E-01 (-0.7291845E-04)
number of electron 674.0000010 magnetization 0.0622479
augmentation part 200.2126724 magnetization 0.0747906
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.005032 electrons x Angstroem
Tr[quadrupol] -14371.213599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.387755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20719E-01 rms(broyden)= 0.20719E-01
rms(prec ) = 0.25639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
23.0570 10.5401 2.9995 2.9995 1.9235 1.9235 1.9808 1.9808 1.4761 1.4761
1.0531 1.0218 1.0218 0.8581 0.8581 0.7212 0.7212 0.6035 0.6035 0.6286
0.5475 0.5475 0.5157 0.5157 0.1154 0.4052 0.3553 0.3104 0.3104 0.3173
0.3082 0.2936 0.2056 0.1998 0.2754 0.2588 0.2472 0.2472 0.2413 0.1753
0.1711 0.1702 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04006926
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403397.16158707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24190370
PAW double counting = 61737.57163737 -60115.96216177
entropy T*S EENTRO = -0.00119268
eigenvalues EBANDS = -2560.54977621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99310817 eV
energy without entropy = -413.99191548 energy(sigma->0) = -413.99271060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.2184316E-01 (-0.4370045E-04)
number of electron 674.0000010 magnetization 0.0332196
augmentation part 200.2061008 magnetization 0.0350200
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.016245 electrons x Angstroem
Tr[quadrupol] -14371.304973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.542515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10142E-01 rms(broyden)= 0.10141E-01
rms(prec ) = 0.12188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
23.0650 10.9742 3.1579 3.1579 1.9245 1.9245 2.0127 2.0127 1.4878 1.4878
1.1450 1.0427 1.0427 0.8653 0.8653 0.7622 0.7622 0.6035 0.6035 0.5466
0.5466 0.5971 0.5971 0.5779 0.4936 0.1154 0.3722 0.3531 0.3233 0.3103
0.3103 0.3004 0.2945 0.2754 0.2056 0.1998 0.2588 0.2469 0.2464 0.2418
0.1753 0.1711 0.1702 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10979194
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403401.95573200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24661671
PAW double counting = 61733.79905631 -60112.15274019
entropy T*S EENTRO = -0.00111311
eigenvalues EBANDS = -2553.88883020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01495132 eV
energy without entropy = -414.01383822 energy(sigma->0) = -414.01458029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.1721205E-01 (-0.2236164E-04)
number of electron 674.0000010 magnetization -0.0209404
augmentation part 200.2025636 magnetization -0.0157915
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.029314 electrons x Angstroem
Tr[quadrupol] -14371.374076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -3.045881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75318E-02 rms(broyden)= 0.75312E-02
rms(prec ) = 0.83271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
23.3325 10.4924 2.7627 2.2949 2.2949 1.8340 1.8340 1.4692 1.4692 1.0620
1.0620 1.0097 0.7632 0.7632 0.7308 0.7308 0.7035 0.6304 0.5426 0.5426
0.4372 0.1252 0.3703 0.3466 0.3466 0.1790 0.1681 0.1693 0.1713 0.2006
0.2068 0.3167 0.3091 0.2964 0.2752 0.2752 0.2568 0.2531 0.2433 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60640887
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403405.30885787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24382588
PAW double counting = 61731.91667823 -60110.25687418
entropy T*S EENTRO = -0.00109561
eigenvalues EBANDS = -2549.06024792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03216337 eV
energy without entropy = -414.03106777 energy(sigma->0) = -414.03179817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.1278810E-01 (-0.2971494E-04)
number of electron 674.0000010 magnetization -0.0090780
augmentation part 200.1984307 magnetization 0.0042572
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.042620 electrons x Angstroem
Tr[quadrupol] -14371.606622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.902460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99021E-02 rms(broyden)= 0.99014E-02
rms(prec ) = 0.13325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
23.2785 11.0416 2.8977 2.3183 2.3183 1.8331 1.8331 1.4757 1.4757 1.3719
1.0732 1.0732 0.7997 0.7997 0.7249 0.7249 0.6964 0.6964 0.5836 0.5836
0.5732 0.1194 0.3818 0.3643 0.3505 0.3396 0.1789 0.1681 0.1693 0.1713
0.2006 0.2068 0.3068 0.2934 0.2915 0.2759 0.2438 0.2458 0.2568 0.2545
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74980102
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403410.74115790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25117813
PAW double counting = 61728.76639664 -60107.08841885
entropy T*S EENTRO = -0.00105189
eigenvalues EBANDS = -2543.80969785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04495147 eV
energy without entropy = -414.04389958 energy(sigma->0) = -414.04460084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9409
total energy-change (2. order) :-0.6901524E-02 (-0.8612110E-05)
number of electron 674.0000010 magnetization -0.0009261
augmentation part 200.1976700 magnetization 0.0084982
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.051118 electrons x Angstroem
Tr[quadrupol] -14371.658891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -2.566089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52048E-02 rms(broyden)= 0.52037E-02
rms(prec ) = 0.63613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
23.2972 11.3972 3.2367 1.8389 1.8389 2.3647 2.1062 1.8714 1.4626 1.4626
1.1132 1.1132 0.7916 0.7916 0.6917 0.6917 0.7496 0.7496 0.5643 0.5643
0.5700 0.4952 0.0897 0.3824 0.3539 0.3519 0.1755 0.1712 0.1700 0.1680
0.1999 0.2061 0.3202 0.3202 0.3038 0.2921 0.2771 0.2587 0.2552 0.2471
0.2471 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08614950
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403411.73426814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24864283
PAW double counting = 61728.77085603 -60107.09522375
entropy T*S EENTRO = -0.00111990
eigenvalues EBANDS = -2543.15488878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05185299 eV
energy without entropy = -414.05073309 energy(sigma->0) = -414.05147969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9314
total energy-change (2. order) :-0.6051096E-02 (-0.8009322E-05)
number of electron 674.0000010 magnetization -0.0064986
augmentation part 200.1966357 magnetization 0.0000965
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.060480 electrons x Angstroem
Tr[quadrupol] -14371.605952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -4.840560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78732E-02 rms(broyden)= 0.78728E-02
rms(prec ) = 0.11531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
23.2985 11.5163 3.4717 2.5323 1.8386 1.8386 1.9150 1.9150 1.4196 1.4196
1.1804 1.1804 0.8998 0.8998 0.6775 0.6775 0.7392 0.7392 0.5639 0.5639
0.5865 0.5865 0.0739 0.3959 0.3672 0.3672 0.3531 0.1680 0.1701 0.1712
0.1753 0.1999 0.2060 0.3213 0.3038 0.2981 0.2912 0.2759 0.2587 0.2426
0.2469 0.2469 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81164802
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403413.31566936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24784816
PAW double counting = 61728.67072682 -60106.99815183
entropy T*S EENTRO = -0.00115863
eigenvalues EBANDS = -2539.30114649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05790409 eV
energy without entropy = -414.05674546 energy(sigma->0) = -414.05751788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7490
total energy-change (2. order) :-0.2377101E-02 (-0.2291810E-05)
number of electron 674.0000010 magnetization -0.0037607
augmentation part 200.1960188 magnetization 0.0030589
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.065344 electrons x Angstroem
Tr[quadrupol] -14371.597174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -6.204588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51584E-02 rms(broyden)= 0.51583E-02
rms(prec ) = 0.75513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
23.2457 11.9340 3.9295 2.5164 1.8379 1.8379 2.0300 2.0300 1.4143 1.4143
1.3967 1.0882 1.0882 0.7450 0.7450 0.7724 0.7724 0.7195 0.5942 0.5942
0.6205 0.6205 0.5382 0.0797 0.3858 0.3643 0.3554 0.3339 0.1764 0.1680
0.1702 0.1711 0.1999 0.2059 0.3095 0.2997 0.2960 0.2882 0.2759 0.2587
0.2483 0.2467 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44760182
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403414.44985719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24846395
PAW double counting = 61728.49147138 -60106.81997688
entropy T*S EENTRO = -0.00116589
eigenvalues EBANDS = -2536.80481762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06028119 eV
energy without entropy = -414.05911530 energy(sigma->0) = -414.05989256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7728
total energy-change (2. order) :-0.2222595E-02 (-0.3276631E-05)
number of electron 674.0000010 magnetization -0.0085730
augmentation part 200.1958251 magnetization -0.0038495
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.070860 electrons x Angstroem
Tr[quadrupol] -14371.636879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -6.939809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24472E-02 rms(broyden)= 0.24468E-02
rms(prec ) = 0.32768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
17.3365 10.8989 3.8061 2.6363 1.7197 1.7197 1.8385 1.6232 1.6232 1.0357
1.0357 0.9711 0.8011 0.7122 0.7122 0.6224 0.6224 0.5814 0.5814 0.0492
0.4691 0.3993 0.3703 0.3590 0.1680 0.1707 0.1707 0.1748 0.1999 0.3246
0.3099 0.2846 0.2846 0.2935 0.2762 0.2563 0.2384 0.2436 0.2458 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.71235891
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403415.89835166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25007384
PAW double counting = 61728.25013183 -60106.58038031
entropy T*S EENTRO = -0.00115288
eigenvalues EBANDS = -2534.62318274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06250378 eV
energy without entropy = -414.06135091 energy(sigma->0) = -414.06211949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6294
total energy-change (2. order) :-0.1919035E-03 (-0.7565372E-06)
number of electron 674.0000010 magnetization -0.0051841
augmentation part 200.1963952 magnetization 0.0002328
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.073037 electrons x Angstroem
Tr[quadrupol] -14371.642612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -7.370904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31090E-02 rms(broyden)= 0.31088E-02
rms(prec ) = 0.42817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
17.7113 11.3356 3.8851 2.5409 2.1974 1.7964 1.7964 1.7684 1.3725 1.3725
1.0712 0.8631 0.8450 0.7410 0.7410 0.6221 0.6221 0.5744 0.5744 0.0492
0.4686 0.4686 0.3782 0.3604 0.1680 0.1707 0.1707 0.1749 0.1999 0.3443
0.3214 0.3020 0.2951 0.2951 0.2774 0.2727 0.2544 0.2383 0.2436 0.2459
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28125498
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403416.29097633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25035847
PAW double counting = 61727.98696479 -60106.31792475
entropy T*S EENTRO = -0.00112185
eigenvalues EBANDS = -2533.79925022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06269569 eV
energy without entropy = -414.06157384 energy(sigma->0) = -414.06232174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6843
total energy-change (2. order) :-0.9778065E-03 (-0.1193966E-05)
number of electron 674.0000010 magnetization -0.0044257
augmentation part 200.1963920 magnetization -0.0008531
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.075891 electrons x Angstroem
Tr[quadrupol] -14371.662889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -7.658984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25630E-02 rms(broyden)= 0.25628E-02
rms(prec ) = 0.36996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
17.8674 11.4636 4.2921 2.5724 1.8227 1.8227 2.0863 1.7393 1.7393 1.2046
1.2046 0.8191 0.8191 0.8425 0.8425 0.7358 0.6024 0.6024 0.6126 0.5222
0.5222 0.0493 0.3909 0.3705 0.3541 0.1748 0.1707 0.1707 0.1679 0.2008
0.2036 0.3243 0.3077 0.2919 0.2919 0.2780 0.2731 0.2620 0.2438 0.2438
0.2472 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.99316266
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403416.96360134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25068382
PAW double counting = 61727.74140221 -60106.07129091
entropy T*S EENTRO = -0.00113985
eigenvalues EBANDS = -2532.84088932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06367349 eV
energy without entropy = -414.06253365 energy(sigma->0) = -414.06329355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6378
total energy-change (2. order) :-0.4725848E-03 (-0.5634281E-06)
number of electron 674.0000010 magnetization -0.0043787
augmentation part 200.1963076 magnetization -0.0016769
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.078086 electrons x Angstroem
Tr[quadrupol] -14371.712077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction -7.647509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71798E-03 rms(broyden)= 0.71713E-03
rms(prec ) = 0.86323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
17.9484 11.5110 4.5685 2.6329 1.8348 1.8348 2.1650 1.8071 1.8071 1.2376
1.2376 1.0869 0.7533 0.7533 0.8013 0.8013 0.7171 0.5974 0.5974 0.6008
0.6008 0.0498 0.4549 0.3886 0.3641 0.3528 0.3238 0.1679 0.1707 0.1707
0.1749 0.2002 0.2069 0.3075 0.2955 0.2789 0.2768 0.2594 0.2594 0.2441
0.2441 0.2472 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00462699
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403417.81897562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25154970
PAW double counting = 61727.36922298 -60105.69765681
entropy T*S EENTRO = -0.00114019
eigenvalues EBANDS = -2531.99977237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06414608 eV
energy without entropy = -414.06300589 energy(sigma->0) = -414.06376602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5513
total energy-change (2. order) :-0.2426849E-03 (-0.2869760E-06)
number of electron 674.0000010 magnetization -0.0039723
augmentation part 200.1962795 magnetization -0.0017445
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.079876 electrons x Angstroem
Tr[quadrupol] -14371.747470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -7.584528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76556E-03 rms(broyden)= 0.76496E-03
rms(prec ) = 0.88308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
17.9476 11.5764 4.7337 2.6612 1.8134 1.8134 2.3741 1.9746 1.2938 1.2938
1.5041 1.4111 0.7830 0.7830 0.8248 0.8248 0.7442 0.5999 0.5999 0.5953
0.5953 0.0477 0.4567 0.3887 0.3697 0.3580 0.3491 0.3243 0.1679 0.1707
0.1707 0.1749 0.1995 0.2090 0.3066 0.2923 0.2769 0.2742 0.2692 0.2577
0.2435 0.2472 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06760017
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403418.40326189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25231390
PAW double counting = 61727.25308547 -60105.58157176
entropy T*S EENTRO = -0.00114040
eigenvalues EBANDS = -2531.47941347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06438876 eV
energy without entropy = -414.06324836 energy(sigma->0) = -414.06400863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6223
total energy-change (2. order) :-0.2564955E-03 (-0.3863042E-06)
number of electron 674.0000010 magnetization -0.0052620
augmentation part 200.1963274 magnetization -0.0035887
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.078672 electrons x Angstroem
Tr[quadrupol] -14371.981120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.245090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17113E-02 rms(broyden)= 0.17110E-02
rms(prec ) = 0.25551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
13.6728 9.9345 4.8645 2.5876 2.5876 1.5753 1.5753 1.6478 1.6478 1.3444
0.8413 0.8413 0.8665 0.8665 0.8512 0.5747 0.5747 0.6433 0.5671 0.0411
0.3940 0.3518 0.3518 0.3571 0.3475 0.1749 0.1678 0.1705 0.1708 0.3214
0.2115 0.3036 0.2849 0.2771 0.2691 0.2621 0.2428 0.2428 0.2478 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40704391
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403418.84657170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25290864
PAW double counting = 61727.21367343 -60105.54245345
entropy T*S EENTRO = -0.00113226
eigenvalues EBANDS = -2535.37611305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06464526 eV
energy without entropy = -414.06351300 energy(sigma->0) = -414.06426784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3923
total energy-change (2. order) :-0.8337732E-04 (-0.9744198E-07)
number of electron 674.0000010 magnetization -0.0026753
augmentation part 200.1963001 magnetization -0.0009156
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.078711 electrons x Angstroem
Tr[quadrupol] -14372.097547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -1.133108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10513E-02 rms(broyden)= 0.10508E-02
rms(prec ) = 0.15490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
13.6820 9.9665 4.9846 2.7375 2.7375 1.5650 1.5650 1.7219 1.7219 1.3368
0.8296 0.8296 0.9362 0.9362 0.8387 0.6979 0.5835 0.5835 0.5860 0.0375
0.3627 0.3627 0.3914 0.3872 0.1749 0.1678 0.1704 0.1709 0.3410 0.3410
0.2084 0.3182 0.3027 0.2848 0.2770 0.2652 0.2633 0.2428 0.2428 0.2478
0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51902499
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.04274501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25311535
PAW double counting = 61727.18879951 -60105.51783818
entropy T*S EENTRO = -0.00113469
eigenvalues EBANDS = -2537.29194982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06472864 eV
energy without entropy = -414.06359395 energy(sigma->0) = -414.06435041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4783
total energy-change (2. order) :-0.9328646E-04 (-0.1486189E-06)
number of electron 674.0000010 magnetization -0.0026219
augmentation part 200.1962765 magnetization -0.0015571
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.079659 electrons x Angstroem
Tr[quadrupol] -14372.154252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction -0.196067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41214E-03 rms(broyden)= 0.41092E-03
rms(prec ) = 0.48481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
13.6937 9.9226 5.2965 2.7755 2.7755 1.5650 1.5650 1.7919 1.7919 1.2414
1.0831 1.0259 0.8478 0.8478 0.8081 0.7736 0.5741 0.5741 0.6275 0.5728
0.0310 0.3714 0.3714 0.3926 0.3646 0.1678 0.1708 0.1708 0.1749 0.3382
0.2098 0.3172 0.3004 0.2993 0.2781 0.2753 0.2364 0.2547 0.2547 0.2499
0.2477 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45606227
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.21753621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25335513
PAW double counting = 61727.18278000 -60105.51208193
entropy T*S EENTRO = -0.00113933
eigenvalues EBANDS = -2538.05426108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06482192 eV
energy without entropy = -414.06368259 energy(sigma->0) = -414.06444215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4138
total energy-change (2. order) :-0.1321897E-03 (-0.1025530E-06)
number of electron 674.0000010 magnetization -0.0028185
augmentation part 200.1962127 magnetization -0.0018264
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.080654 electrons x Angstroem
Tr[quadrupol] -14372.188336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 0.282763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74102E-03 rms(broyden)= 0.74040E-03
rms(prec ) = 0.10598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
13.7372 9.8814 5.4513 2.8817 2.8817 1.5573 1.5573 1.8004 1.8004 1.3539
1.3539 0.8331 0.8331 0.9250 0.8550 0.8550 0.6807 0.5817 0.5817 0.5625
0.0281 0.4305 0.4147 0.3685 0.3685 0.3678 0.1678 0.1750 0.1710 0.1704
0.2015 0.3318 0.2223 0.3162 0.3012 0.3012 0.2787 0.2764 0.2544 0.2544
0.2452 0.2452 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93488764
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.38471660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25355275
PAW double counting = 61727.18842936 -60105.51801372
entropy T*S EENTRO = -0.00114096
eigenvalues EBANDS = -2538.36595181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06495411 eV
energy without entropy = -414.06381315 energy(sigma->0) = -414.06457379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3139
total energy-change (2. order) :-0.7581138E-04 (-0.4136431E-07)
number of electron 674.0000010 magnetization -0.0020056
augmentation part 200.1962254 magnetization -0.0010607
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.081065 electrons x Angstroem
Tr[quadrupol] -14372.206810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 0.526074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35559E-03 rms(broyden)= 0.35434E-03
rms(prec ) = 0.48686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
13.6984 9.7934 5.9113 3.0668 2.9182 1.9404 1.9404 1.5654 1.5654 1.5124
1.2284 1.0045 1.0045 0.8173 0.8173 0.8020 0.7787 0.5907 0.5907 0.5875
0.5875 0.0257 0.3993 0.3993 0.3897 0.3624 0.3558 0.1875 0.1676 0.1747
0.1710 0.1703 0.2122 0.3206 0.3038 0.3038 0.2948 0.2764 0.2743 0.2442
0.2442 0.2530 0.2530 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17819675
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.47055197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25352581
PAW double counting = 61727.16544681 -60105.49496461
entropy T*S EENTRO = -0.00113926
eigenvalues EBANDS = -2538.52354268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06502992 eV
energy without entropy = -414.06389067 energy(sigma->0) = -414.06465017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) :-0.5515503E-04 (-0.4599375E-07)
number of electron 674.0000010 magnetization 0.0017867
augmentation part 200.1962284 magnetization 0.0025394
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.081721 electrons x Angstroem
Tr[quadrupol] -14372.212555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 0.530330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39717E-03 rms(broyden)= 0.39605E-03
rms(prec ) = 0.57611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
12.4665 7.8996 6.2942 2.7128 2.1195 1.6098 1.6098 1.7060 1.4316 0.9365
0.8653 0.8653 0.8426 0.8426 0.6397 0.6397 0.6847 0.6327 0.0318 0.4981
0.4146 0.4146 0.3613 0.3613 0.3617 0.1709 0.1700 0.1673 0.1918 0.2027
0.3182 0.3042 0.2323 0.2913 0.2719 0.2719 0.2754 0.2427 0.2593 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18244908
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.54450803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25348826
PAW double counting = 61727.16261781 -60105.49219216
entropy T*S EENTRO = -0.00113859
eigenvalues EBANDS = -2538.45380069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06508508 eV
energy without entropy = -414.06394649 energy(sigma->0) = -414.06470555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.2335251E-04 (-0.6850563E-07)
number of electron 674.0000010 magnetization -0.0000227
augmentation part 200.1962066 magnetization -0.0002351
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.082177 electrons x Angstroem
Tr[quadrupol] -14372.204618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 0.288104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18768E-03 rms(broyden)= 0.18529E-03
rms(prec ) = 0.27195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
12.6058 6.9720 6.9720 2.9896 2.1495 1.5927 1.5927 1.5822 1.3912 1.3912
0.8629 0.7833 0.7833 0.7613 0.7613 0.6272 0.6272 0.6813 0.6341 0.0214
0.4407 0.3967 0.3649 0.3649 0.3679 0.3601 0.1710 0.1699 0.1674 0.1935
0.2006 0.3137 0.3036 0.2939 0.2726 0.2726 0.2751 0.2325 0.2560 0.2429
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94022085
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.61491670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25356845
PAW double counting = 61727.16952631 -60105.49902119
entropy T*S EENTRO = -0.00113881
eigenvalues EBANDS = -2538.14134657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06510843 eV
energy without entropy = -414.06396962 energy(sigma->0) = -414.06472883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2790
total energy-change (2. order) :-0.2750909E-04 (-0.1918855E-07)
number of electron 674.0000010 magnetization 0.0001365
augmentation part 200.1962324 magnetization 0.0002828
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.082564 electrons x Angstroem
Tr[quadrupol] -14372.195287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 0.043122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13264E-03 rms(broyden)= 0.12925E-03
rms(prec ) = 0.18417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
12.5767 7.3309 7.3309 3.0572 2.3766 1.6393 1.6393 1.5530 1.5236 1.5236
0.8675 0.8342 0.8342 0.8064 0.8064 0.6479 0.6479 0.6858 0.6325 0.0332
0.5529 0.4223 0.4223 0.3835 0.1709 0.1699 0.1673 0.1935 0.2003 0.3643
0.3511 0.3300 0.2256 0.3134 0.2991 0.2430 0.2484 0.2594 0.2594 0.2800
0.2754 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69523720
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.64345673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25344928
PAW double counting = 61727.14480075 -60105.47428599
entropy T*S EENTRO = -0.00113846
eigenvalues EBANDS = -2537.86774123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06513594 eV
energy without entropy = -414.06399749 energy(sigma->0) = -414.06475646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.1625447E-04 (-0.1795583E-07)
number of electron 674.0000010 magnetization -0.0003222
augmentation part 200.1962447 magnetization -0.0002363
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.082896 electrons x Angstroem
Tr[quadrupol] -14372.172651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -0.451365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64279E-04 rms(broyden)= 0.56958E-04
rms(prec ) = 0.64353E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
12.5382 7.5613 7.5613 3.1269 2.4825 1.6685 1.6685 1.6202 1.5367 1.3947
0.6642 0.6642 0.9187 0.8798 0.8798 0.7893 0.7893 0.7021 0.6601 0.0253
0.5422 0.4879 0.4047 0.4047 0.3802 0.3644 0.3488 0.1709 0.1700 0.1674
0.1904 0.2007 0.3268 0.3133 0.2995 0.2254 0.2801 0.2756 0.2612 0.2612
0.2427 0.2556 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20074898
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.67159350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25343186
PAW double counting = 61727.13391864 -60105.46339517
entropy T*S EENTRO = -0.00113829
eigenvalues EBANDS = -2537.34512394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06515220 eV
energy without entropy = -414.06401390 energy(sigma->0) = -414.06477276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2619
total energy-change (2. order) :-0.1068656E-04 (-0.1471678E-07)
number of electron 674.0000010 magnetization -0.0004738
augmentation part 200.1962522 magnetization -0.0002942
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.083150 electrons x Angstroem
Tr[quadrupol] -14372.160945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -0.700836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13181E-03 rms(broyden)= 0.12841E-03
rms(prec ) = 0.18219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
12.5234 7.9613 7.9613 3.1522 2.5642 1.6493 1.6493 1.7857 1.5705 1.3434
1.3434 0.6558 0.6558 0.8027 0.8027 0.8622 0.8023 0.8023 0.0274 0.6837
0.6107 0.6091 0.4643 0.4112 0.4112 0.1673 0.1696 0.1710 0.1799 0.3631
0.3631 0.3457 0.2021 0.3106 0.3106 0.2201 0.2955 0.2749 0.2749 0.2609
0.2609 0.2418 0.2513 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95127601
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.67481234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25339038
PAW double counting = 61727.13053416 -60105.45998777
entropy T*S EENTRO = -0.00113802
eigenvalues EBANDS = -2537.09242453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06516288 eV
energy without entropy = -414.06402486 energy(sigma->0) = -414.06478354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2554
total energy-change (2. order) :-0.9624309E-05 (-0.1187741E-07)
number of electron 674.0000010 magnetization -0.0004738
augmentation part 200.1962522 magnetization -0.0002942
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.083303 electrons x Angstroem
Tr[quadrupol] -14372.148633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -0.950665 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70144626
Ewald energy TEWEN = 353511.87736591
-Hartree energ DENC = -403419.66775103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25334263
PAW double counting = 61727.13396619 -60105.46335497
entropy T*S EENTRO = -0.00113821
eigenvalues EBANDS = -2536.84968262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06517251 eV
energy without entropy = -414.06403430 energy(sigma->0) = -414.06479310
--------------------------------------------------------------------------------------------------------
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 -73.8813 2 -73.8694 3 -73.8765 4 -73.8859 5 -73.8804
6 -73.8838 7 -73.8806 8 -73.8827 9 -73.8904 10 -73.8714
11 -73.8804 12 -73.8691 13 -73.8858 14 -73.8801 15 -73.8859
16 -73.8756 17 -74.3939 18 -74.4080 19 -74.3862 20 -74.3951
21 -74.3905 22 -74.4026 23 -74.3891 24 -74.4112 25 -74.3956
26 -74.3927 27 -74.3988 28 -74.3922 29 -74.4074 30 -74.4007
31 -74.4011 32 -74.4034 33 -74.4098 34 -74.3911 35 -74.4214
36 -74.3970 37 -74.3922 38 -74.3843 39 -74.3955 40 -74.3970
41 -74.3963 42 -74.3948 43 -74.4018 44 -74.3933 45 -74.3846
46 -74.3975 47 -74.4245 48 -74.3867 49 -73.8880 50 -73.8695
51 -73.9146 52 -73.8884 53 -73.9492 54 -73.8525 55 -73.8962
56 -73.8859 57 -73.8835 58 -73.8813 59 -73.8800 60 -73.8992
61 -73.8894 62 -73.9373 63 -73.8592 64 -73.8811 65 -38.7242
66 -38.8788 67 -39.5397 68 -40.1267 69 -75.0432 70 -76.1887
71 -77.4226 72 -76.2945 73 -95.0412
E-fermi : -0.2302 XC(G=0): -5.1349 alpha+bet : -5.3852
Fermi energy: -0.2301800520
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8546 1.00000
2 -21.2848 1.00000
3 -20.7341 1.00000
4 -18.5745 1.00000
5 -11.4628 1.00000
6 -9.8278 1.00000
7 -9.0137 1.00000
8 -8.8292 1.00000
9 -8.4657 1.00000
10 -7.9897 1.00000
11 -7.9893 1.00000
12 -7.9876 1.00000
13 -7.9857 1.00000
14 -7.9844 1.00000
15 -7.9789 1.00000
16 -7.5215 1.00000
17 -7.3350 1.00000
18 -7.2998 1.00000
19 -7.0586 1.00000
20 -7.0569 1.00000
21 -7.0539 1.00000
22 -6.9906 1.00000
23 -6.9174 1.00000
24 -6.9148 1.00000
25 -6.9138 1.00000
26 -6.9075 1.00000
27 -6.8993 1.00000
28 -6.8958 1.00000
29 -6.8942 1.00000
30 -6.8936 1.00000
31 -6.8923 1.00000
32 -6.4538 1.00000
33 -6.4526 1.00000
34 -6.4506 1.00000
35 -6.1713 1.00000
36 -6.1606 1.00000
37 -6.1531 1.00000
38 -6.1522 1.00000
39 -6.1495 1.00000
40 -6.1483 1.00000
41 -6.1454 1.00000
42 -6.1430 1.00000
43 -6.1422 1.00000
44 -6.1400 1.00000
45 -6.1391 1.00000
46 -6.1356 1.00000
47 -6.1346 1.00000
48 -6.1294 1.00000
49 -6.1281 1.00000
50 -6.0564 1.00000
51 -6.0482 1.00000
52 -6.0454 1.00000
53 -5.9895 1.00000
54 -5.9850 1.00000
55 -5.9834 1.00000
56 -5.9804 1.00000
57 -5.9786 1.00000
58 -5.9743 1.00000
59 -5.8676 1.00000
60 -5.8159 1.00000
61 -5.7931 1.00000
62 -5.7887 1.00000
63 -5.7879 1.00000
64 -5.7793 1.00000
65 -5.7113 1.00000
66 -5.6684 1.00000
67 -5.6639 1.00000
68 -5.6601 1.00000
69 -5.6595 1.00000
70 -5.6564 1.00000
71 -5.6550 1.00000
72 -5.3371 1.00000
73 -5.3177 1.00000
74 -5.3148 1.00000
75 -5.3118 1.00000
76 -5.3099 1.00000
77 -5.3068 1.00000
78 -5.2630 1.00000
79 -5.2238 1.00000
80 -5.2176 1.00000
81 -5.1661 1.00000
82 -5.1650 1.00000
83 -5.1602 1.00000
84 -5.1521 1.00000
85 -5.1489 1.00000
86 -5.1460 1.00000
87 -5.1209 1.00000
88 -5.1138 1.00000
89 -5.1109 1.00000
90 -5.1072 1.00000
91 -5.1069 1.00000
92 -5.1065 1.00000
93 -5.0112 1.00000
94 -4.7188 1.00000
95 -4.7125 1.00000
96 -4.7076 1.00000
97 -4.6979 1.00000
98 -4.6954 1.00000
99 -4.6908 1.00000
100 -4.6524 1.00000
101 -4.6518 1.00000
102 -4.6465 1.00000
103 -4.6436 1.00000
104 -4.6413 1.00000
105 -4.6391 1.00000
106 -4.6378 1.00000
107 -4.6353 1.00000
108 -4.6345 1.00000
109 -4.6328 1.00000
110 -4.6278 1.00000
111 -4.5954 1.00000
112 -4.5171 1.00000
113 -4.5092 1.00000
114 -4.5067 1.00000
115 -4.5054 1.00000
116 -4.5029 1.00000
117 -4.5009 1.00000
118 -4.2877 1.00000
119 -4.2389 1.00000
120 -4.2232 1.00000
121 -4.2189 1.00000
122 -4.2181 1.00000
123 -4.2083 1.00000
124 -4.2034 1.00000
125 -4.2005 1.00000
126 -4.1933 1.00000
127 -4.1352 1.00000
128 -4.1339 1.00000
129 -4.1277 1.00000
130 -4.1040 1.00000
131 -4.0888 1.00000
132 -4.0710 1.00000
133 -4.0621 1.00000
134 -4.0578 1.00000
135 -4.0545 1.00000
136 -4.0487 1.00000
137 -4.0482 1.00000
138 -3.9807 1.00000
139 -3.9186 1.00000
140 -3.9151 1.00000
141 -3.9139 1.00000
142 -3.9086 1.00000
143 -3.9016 1.00000
144 -3.8964 1.00000
145 -3.8929 1.00000
146 -3.8924 1.00000
147 -3.8666 1.00000
148 -3.7813 1.00000
149 -3.7795 1.00000
150 -3.6913 1.00000
151 -3.6853 1.00000
152 -3.6805 1.00000
153 -3.6748 1.00000
154 -3.6716 1.00000
155 -3.6699 1.00000
156 -3.5899 1.00000
157 -3.5892 1.00000
158 -3.5771 1.00000
159 -3.5058 1.00000
160 -3.4314 1.00000
161 -3.4285 1.00000
162 -3.4276 1.00000
163 -3.4244 1.00000
164 -3.4177 1.00000
165 -3.4162 1.00000
166 -3.3329 1.00000
167 -3.3244 1.00000
168 -3.3208 1.00000
169 -3.3201 1.00000
170 -3.3147 1.00000
171 -3.3057 1.00000
172 -3.2994 1.00000
173 -3.2924 1.00000
174 -3.2611 1.00000
175 -3.2496 1.00000
176 -3.2452 1.00000
177 -3.2366 1.00000
178 -3.2344 1.00000
179 -3.2321 1.00000
180 -3.2295 1.00000
181 -3.2285 1.00000
182 -3.2259 1.00000
183 -3.2209 1.00000
184 -3.2192 1.00000
185 -3.2170 1.00000
186 -3.2149 1.00000
187 -3.2119 1.00000
188 -3.2071 1.00000
189 -3.2048 1.00000
190 -3.1993 1.00000
191 -3.1967 1.00000
192 -3.1943 1.00000
193 -3.1704 1.00000
194 -3.1181 1.00000
195 -3.0940 1.00000
196 -3.0883 1.00000
197 -3.0835 1.00000
198 -3.0798 1.00000
199 -3.0645 1.00000
200 -3.0560 1.00000
201 -3.0304 1.00000
202 -3.0208 1.00000
203 -3.0163 1.00000
204 -3.0110 1.00000
205 -2.9982 1.00000
206 -2.9673 1.00000
207 -2.9481 1.00000
208 -2.9329 1.00000
209 -2.9224 1.00000
210 -2.9192 1.00000
211 -2.9042 1.00000
212 -2.8945 1.00000
213 -2.8909 1.00000
214 -2.8787 1.00000
215 -2.7252 1.00000
216 -2.5632 1.00000
217 -2.5272 1.00000
218 -2.5251 1.00000
219 -2.5159 1.00000
220 -2.5136 1.00000
221 -2.5107 1.00000
222 -2.5067 1.00000
223 -2.4642 1.00000
224 -2.4606 1.00000
225 -2.4550 1.00000
226 -2.4538 1.00000
227 -2.4529 1.00000
228 -2.4434 1.00000
229 -2.4013 1.00000
230 -2.3943 1.00000
231 -2.3885 1.00000
232 -2.3387 1.00000
233 -2.3301 1.00000
234 -2.3032 1.00000
235 -2.2557 1.00000
236 -2.2508 1.00000
237 -2.2483 1.00000
238 -2.2443 1.00000
239 -2.2424 1.00000
240 -2.2362 1.00000
241 -2.2084 1.00000
242 -2.1618 1.00000
243 -2.1586 1.00000
244 -2.1498 1.00000
245 -2.1326 1.00000
246 -2.0637 1.00000
247 -2.0373 1.00000
248 -1.8821 1.00000
249 -1.8702 1.00000
250 -1.8603 1.00000
251 -1.8581 1.00000
252 -1.8569 1.00000
253 -1.8514 1.00000
254 -1.8181 1.00000
255 -1.7979 1.00000
256 -1.7893 1.00000
257 -1.7814 1.00000
258 -1.7769 1.00000
259 -1.7735 1.00000
260 -1.7701 1.00000
261 -1.7676 1.00000
262 -1.7475 1.00000
263 -1.7425 1.00000
264 -1.7396 1.00000
265 -1.7363 1.00000
266 -1.7351 1.00000
267 -1.7295 1.00000
268 -1.5792 1.00000
269 -1.5752 1.00000
270 -1.5663 1.00000
271 -1.5632 1.00000
272 -1.5561 1.00000
273 -1.5542 1.00000
274 -1.5507 1.00000
275 -1.4980 1.00000
276 -1.4948 1.00000
277 -1.4927 1.00000
278 -1.4767 1.00000
279 -1.4701 1.00000
280 -1.4514 1.00000
281 -1.4423 1.00000
282 -1.4390 1.00000
283 -1.4378 1.00000
284 -1.4265 1.00000
285 -1.4182 1.00000
286 -1.4075 1.00000
287 -1.3764 1.00000
288 -1.3008 1.00000
289 -1.2938 1.00000
290 -1.2902 1.00000
291 -1.2847 1.00000
292 -1.2772 1.00000
293 -1.2736 1.00000
294 -1.2638 1.00000
295 -1.1748 1.00000
296 -1.1706 1.00000
297 -1.1676 1.00000
298 -0.9959 1.00000
299 -0.9861 1.00000
300 -0.9607 1.00000
301 -0.7708 1.00000
302 -0.7658 1.00000
303 -0.7630 1.00000
304 -0.7617 1.00000
305 -0.7585 1.00000
306 -0.7572 1.00000
307 -0.6983 1.00000
308 -0.6943 1.00000
309 -0.6114 1.00000
310 -0.5715 1.00000
311 -0.5666 1.00000
312 -0.5646 1.00000
313 -0.5599 1.00000
314 -0.5482 1.00000
315 -0.5095 1.00000
316 -0.4498 1.00000
317 -0.4389 1.00000
318 -0.4120 1.00000
319 -0.3633 1.00054
320 -0.3608 1.00069
321 -0.3591 1.00081
322 -0.2571 0.89079
323 -0.2430 0.70943
324 -0.2002 0.08015
325 -0.1988 0.06785
326 -0.1954 0.04135
327 -0.1921 0.02070
328 -0.1888 0.00318
329 -0.1877 -0.00170
330 -0.1843 -0.01441
331 -0.1830 -0.01837
332 -0.1824 -0.01994
333 -0.1739 -0.03375
334 -0.1716 -0.03499
335 -0.1654 -0.03474
336 -0.1284 -0.00713
337 -0.1277 -0.00679
338 -0.1240 -0.00525
339 0.0125 -0.00000
340 0.0305 -0.00000
341 0.0360 -0.00000
342 0.0419 -0.00000
343 0.0493 -0.00000
344 0.0498 -0.00000
345 0.0527 -0.00000
346 0.0593 -0.00000
347 0.0675 -0.00000
348 0.0717 -0.00000
349 0.0737 -0.00000
350 0.0756 -0.00000
351 0.0795 -0.00000
352 0.0820 -0.00000
353 0.1558 -0.00000
354 0.3540 -0.00000
355 0.3572 -0.00000
356 0.3588 -0.00000
357 0.3829 -0.00000
358 0.3836 -0.00000
359 0.3850 -0.00000
360 0.4416 -0.00000
361 0.6961 -0.00000
362 0.7237 -0.00000
363 0.7593 -0.00000
364 1.3296 0.00000
365 1.8367 0.00000
366 1.8388 0.00000
367 1.8402 0.00000
368 1.8408 0.00000
369 1.8424 0.00000
370 1.8444 0.00000
371 2.0276 0.00000
372 2.1351 0.00000
373 2.1452 0.00000
374 2.1512 0.00000
375 2.1618 0.00000
376 2.1676 0.00000
377 2.1797 0.00000
378 2.2045 0.00000
379 2.2845 0.00000
380 2.3633 0.00000
381 2.3658 0.00000
382 2.3791 0.00000
383 2.3807 0.00000
384 2.3902 0.00000
385 2.4329 0.00000
386 2.5035 0.00000
387 2.5116 0.00000
388 2.5194 0.00000
389 2.8444 0.00000
390 2.8504 0.00000
391 2.8606 0.00000
392 3.2598 0.00000
393 3.4680 0.00000
394 3.4840 0.00000
395 3.4996 0.00000
396 3.5193 0.00000
397 3.5539 0.00000
398 3.7357 0.00000
399 4.4115 0.00000
400 4.4424 0.00000
401 4.4749 0.00000
402 4.4838 0.00000
403 4.5617 0.00000
404 4.6323 0.00000
405 4.7943 0.00000
406 5.1625 0.00000
407 5.2513 0.00000
408 5.3124 0.00000
409 5.3490 0.00000
410 5.3737 0.00000
411 5.3901 0.00000
412 5.3963 0.00000
413 5.4325 0.00000
414 5.6312 0.00000
415 5.7805 0.00000
416 5.7915 0.00000
417 5.8165 0.00000
418 5.8571 0.00000
419 5.9079 0.00000
420 5.9248 0.00000
421 5.9574 0.00000
422 6.1110 0.00000
423 6.2069 0.00000
424 6.2643 0.00000
425 6.3650 0.00000
426 6.3828 0.00000
427 6.3919 0.00000
428 6.4019 0.00000
429 6.4439 0.00000
430 6.6265 0.00000
431 6.6654 0.00000
432 6.7202 0.00000
433 6.7924 0.00000
434 6.8033 0.00000
435 6.8322 0.00000
436 6.8512 0.00000
437 7.0287 0.00000
438 7.1555 0.00000
439 7.1624 0.00000
440 7.1770 0.00000
441 7.1923 0.00000
442 7.2412 0.00000
443 7.2611 0.00000
444 7.3062 0.00000
445 7.3393 0.00000
446 7.3641 0.00000
447 7.3792 0.00000
448 7.4876 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.8546 1.00000
2 -21.2848 1.00000
3 -20.7340 1.00000
4 -18.5744 1.00000
5 -11.4627 1.00000
6 -9.5845 1.00000
7 -9.0172 1.00000
8 -8.8990 1.00000
9 -8.8280 1.00000
10 -8.2921 1.00000
11 -8.2909 1.00000
12 -8.2277 1.00000
13 -7.6057 1.00000
14 -7.4899 1.00000
15 -7.4022 1.00000
16 -7.3994 1.00000
17 -7.2732 1.00000
18 -7.1045 1.00000
19 -7.0746 1.00000
20 -7.0668 1.00000
21 -7.0592 1.00000
22 -7.0561 1.00000
23 -6.9873 1.00000
24 -6.8870 1.00000
25 -6.8841 1.00000
26 -6.8306 1.00000
27 -6.7290 1.00000
28 -6.7281 1.00000
29 -6.6922 1.00000
30 -6.6625 1.00000
31 -6.6602 1.00000
32 -6.5621 1.00000
33 -6.5580 1.00000
34 -6.5278 1.00000
35 -6.4475 1.00000
36 -6.4444 1.00000
37 -6.4390 1.00000
38 -6.3394 1.00000
39 -6.3288 1.00000
40 -6.3264 1.00000
41 -6.3022 1.00000
42 -6.2982 1.00000
43 -6.1937 1.00000
44 -6.1872 1.00000
45 -6.1778 1.00000
46 -6.1410 1.00000
47 -6.0937 1.00000
48 -6.0846 1.00000
49 -6.0172 1.00000
50 -6.0139 1.00000
51 -5.9949 1.00000
52 -5.9879 1.00000
53 -5.9709 1.00000
54 -5.9667 1.00000
55 -5.9539 1.00000
56 -5.9424 1.00000
57 -5.9395 1.00000
58 -5.9276 1.00000
59 -5.9230 1.00000
60 -5.9153 1.00000
61 -5.9105 1.00000
62 -5.9046 1.00000
63 -5.8437 1.00000
64 -5.8297 1.00000
65 -5.7726 1.00000
66 -5.7567 1.00000
67 -5.7497 1.00000
68 -5.6974 1.00000
69 -5.6647 1.00000
70 -5.6504 1.00000
71 -5.5834 1.00000
72 -5.5783 1.00000
73 -5.5685 1.00000
74 -5.5651 1.00000
75 -5.4986 1.00000
76 -5.4970 1.00000
77 -5.3825 1.00000
78 -5.3773 1.00000
79 -5.2734 1.00000
80 -5.2657 1.00000
81 -5.2220 1.00000
82 -5.1991 1.00000
83 -5.1965 1.00000
84 -5.1539 1.00000
85 -5.1394 1.00000
86 -5.0827 1.00000
87 -5.0500 1.00000
88 -5.0353 1.00000
89 -5.0266 1.00000
90 -5.0091 1.00000
91 -4.9814 1.00000
92 -4.9776 1.00000
93 -4.9597 1.00000
94 -4.9344 1.00000
95 -4.9010 1.00000
96 -4.8587 1.00000
97 -4.8526 1.00000
98 -4.7996 1.00000
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soft charge-density along one line, spin component 1
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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) -37.74576
E6 (eV) : -19.9656
E8 (eV) : -17.7801
% E8 : 47.10
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 389064.16619388346.17040************ -468.08530 -185.54474 -2.02752
Hartree399298.68263398763.56949************ -286.23238 -179.61330 39.34139
E(xc) -2990.41553 -2990.97427 -3008.74071 -0.68678 -0.16334 -0.16207
Local ************************806377.11206 730.09924 369.75704 -46.67352
n-local 308.02333 304.20865 241.74597 -0.70470 3.30380 0.53281
augment 3336.25396 3338.13389 3450.00206 0.71325 -1.29252 -0.17639
Kinetic 9860.21361 9871.00185 10149.27903 23.13164 -6.25063 8.25790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69409 -39.62296 -26.44544 0.01402 0.00114 0.04072
-------------------------------------------------------------------------------------
Total -66.15517 -62.55867 -4.67306 -1.75102 0.19744 -0.86667
in kB -34.27215 -32.40896 -2.42091 -0.90713 0.10228 -0.44898
external pressure = -23.03 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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0.109E+01 0.238E+01 0.106E+04 -.102E+01 -.238E+01 -.106E+04 -.603E-01 0.326E-02 -.436E+00 0.921E-04 0.609E-04 -.906E-02
-.321E+01 0.312E+00 0.107E+04 0.319E+01 -.264E+00 -.107E+04 0.182E-01 -.356E-01 -.395E+00 -.187E-03 -.122E-05 -.946E-02
-.521E+00 -.541E+01 0.107E+04 0.522E+00 0.541E+01 -.107E+04 0.360E-02 -.421E-03 -.334E+00 0.131E-03 -.190E-03 -.950E-02
0.169E+01 0.722E+00 0.108E+04 -.168E+01 -.726E+00 -.108E+04 -.733E-02 0.157E-01 -.307E+00 0.213E-03 -.803E-05 -.952E-02
0.236E+01 -.470E+01 0.107E+04 -.236E+01 0.470E+01 -.107E+04 0.113E-01 -.366E-02 -.345E+00 -.840E-04 -.222E-04 -.935E-02
-.259E+01 0.362E+01 0.106E+04 0.258E+01 -.363E+01 -.106E+04 0.111E-01 0.511E-02 -.397E+00 -.206E-03 0.385E-04 -.923E-02
-.240E+00 0.440E+00 0.106E+04 0.215E+00 -.462E+00 -.106E+04 0.309E-01 0.229E-01 -.419E+00 -.132E-03 0.976E-05 -.933E-02
-.629E+00 0.521E+01 0.107E+04 0.581E+00 -.521E+01 -.107E+04 0.409E-01 0.138E-02 -.415E+00 0.102E-03 0.740E-04 -.953E-02
0.797E-01 -.237E+01 0.105E+04 -.745E-01 0.227E+01 -.105E+04 -.129E-02 0.889E-01 -.502E+00 -.479E-05 -.266E-05 -.930E-02
0.925E+01 0.167E+02 -.746E+03 -.922E+01 -.167E+02 0.746E+03 -.706E-01 -.916E-03 0.246E+00 0.111E-03 -.164E-04 -.920E-02
0.138E+02 -.492E+01 -.733E+03 -.138E+02 0.491E+01 0.732E+03 0.334E-01 0.128E-01 0.373E+00 -.149E-03 0.897E-04 -.914E-02
0.832E+01 0.914E+01 -.763E+03 -.836E+01 -.913E+01 0.763E+03 0.659E-01 0.576E-03 0.402E+00 -.728E-04 -.184E-04 -.937E-02
0.227E+01 -.397E+01 -.764E+03 -.230E+01 0.393E+01 0.764E+03 0.251E-01 0.376E-01 0.420E+00 -.108E-05 0.162E-03 -.896E-02
0.275E+01 0.133E+02 -.779E+03 -.273E+01 -.133E+02 0.779E+03 -.206E-01 0.108E-01 0.358E+00 0.163E-03 -.166E-03 -.891E-02
-.413E+01 -.582E+01 -.781E+03 0.412E+01 0.581E+01 0.781E+03 0.952E-02 0.110E-01 0.402E+00 0.720E-04 -.308E-04 -.866E-02
0.226E+01 0.577E+01 -.781E+03 -.226E+01 -.578E+01 0.781E+03 -.750E-03 0.137E-01 0.388E+00 -.410E-04 -.144E-03 -.906E-02
0.697E+01 -.574E+01 -.773E+03 -.695E+01 0.581E+01 0.772E+03 -.220E-01 -.788E-01 0.402E+00 -.146E-03 0.724E-04 -.878E-02
-.151E+02 -.708E+01 -.747E+03 0.151E+02 0.705E+01 0.746E+03 -.240E-01 0.361E-01 0.351E+00 -.911E-04 0.355E-04 -.889E-02
-.750E+01 0.136E+02 -.743E+03 0.759E+01 -.136E+02 0.743E+03 -.111E+00 0.278E-01 0.461E+00 0.217E-04 0.599E-04 -.906E-02
-.181E+01 -.736E+01 -.720E+03 0.177E+01 0.736E+01 0.720E+03 0.306E-01 -.161E-01 0.297E+00 0.241E-03 -.341E-04 -.912E-02
-.905E+01 0.522E+01 -.771E+03 0.903E+01 -.529E+01 0.771E+03 -.155E-02 0.914E-01 0.387E+00 -.618E-04 0.739E-04 -.920E-02
-.649E+01 -.154E+02 -.755E+03 0.649E+01 0.155E+02 0.755E+03 0.658E-02 -.954E-01 0.420E+00 0.137E-03 -.686E-04 -.895E-02
-.195E+01 -.112E+01 -.786E+03 0.192E+01 0.113E+01 0.786E+03 0.252E-01 -.168E-01 0.371E+00 0.140E-03 0.297E-04 -.921E-02
0.393E+01 -.184E+02 -.775E+03 -.394E+01 0.183E+02 0.774E+03 0.242E-02 0.973E-01 0.184E+00 -.653E-04 -.234E-04 -.893E-02
-.292E+01 0.604E+01 -.783E+03 0.292E+01 -.603E+01 0.783E+03 -.180E-01 -.535E-02 0.362E+00 -.265E-03 -.420E-04 -.897E-02
0.996E+01 0.567E+02 -.243E+04 -.990E+01 -.572E+02 0.243E+04 -.115E-01 0.498E+00 0.134E+01 0.262E-03 -.111E-05 -.284E-02
0.244E+02 0.563E+02 -.261E+04 -.244E+02 -.565E+02 0.260E+04 0.150E-01 0.209E+00 0.962E+00 0.301E-03 -.357E-03 -.264E-02
0.649E+02 0.549E+02 -.250E+04 -.654E+02 -.558E+02 0.250E+04 0.571E+00 0.849E+00 0.220E+01 0.875E-04 0.165E-03 -.292E-02
-.942E+01 0.632E+02 -.258E+04 0.943E+01 -.633E+02 0.258E+04 -.222E-01 0.130E+00 0.821E+00 -.149E-03 -.221E-03 -.265E-02
0.211E+02 -.785E+02 -.246E+04 -.208E+02 0.794E+02 0.245E+04 -.340E+00 -.885E+00 0.237E+01 0.133E-04 0.165E-03 -.272E-02
0.124E+02 -.244E+02 -.262E+04 -.125E+02 0.245E+02 0.262E+04 0.669E-01 -.878E-01 0.884E+00 -.424E-03 -.118E-03 -.261E-02
0.509E+02 -.267E+02 -.257E+04 -.513E+02 0.269E+02 0.256E+04 0.395E+00 -.231E+00 0.124E+01 -.215E-03 0.499E-03 -.284E-02
0.814E+01 0.641E+01 -.264E+04 -.816E+01 -.638E+01 0.264E+04 0.208E-01 -.221E-01 0.964E+00 0.631E-04 -.178E-03 -.266E-02
0.105E+02 0.164E+02 -.264E+04 -.106E+02 -.165E+02 0.264E+04 0.515E-01 0.117E+00 0.960E+00 0.156E-03 -.289E-03 -.284E-02
-.263E+01 0.120E+02 -.261E+04 0.253E+01 -.120E+02 0.261E+04 0.101E+00 0.180E-01 0.978E+00 -.157E-03 0.402E-03 -.282E-02
-.262E+02 0.185E+02 -.263E+04 0.262E+02 -.185E+02 0.263E+04 -.108E-03 0.521E-01 0.921E+00 -.311E-03 -.149E-03 -.274E-02
-.726E+02 0.231E+02 -.252E+04 0.728E+02 -.232E+02 0.252E+04 -.281E+00 0.144E+00 0.653E+00 -.204E-03 0.243E-03 -.280E-02
-.138E+02 -.242E+02 -.263E+04 0.138E+02 0.242E+02 0.263E+04 -.419E-01 -.532E-01 0.983E+00 0.248E-03 -.318E-03 -.270E-02
-.418E+02 -.769E+02 -.246E+04 0.420E+02 0.769E+02 0.246E+04 -.326E+00 -.103E+00 0.647E+00 0.226E-03 0.706E-04 -.292E-02
-.634E+01 -.518E+02 -.262E+04 0.640E+01 0.519E+02 0.262E+04 -.577E-01 -.175E+00 0.988E+00 0.113E-03 -.268E-03 -.265E-02
-.367E+02 -.287E+02 -.261E+04 0.368E+02 0.288E+02 0.261E+04 -.387E-01 -.497E-01 0.993E+00 -.208E-04 0.331E-03 -.265E-02
-.138E+02 0.367E+02 -.245E+03 0.138E+02 -.362E+02 0.246E+03 0.240E+00 0.624E-01 0.197E+01 -.617E-05 -.704E-05 0.186E-03
-.355E+02 -.233E+02 -.239E+03 0.382E+02 0.245E+02 0.234E+03 -.188E+01 -.779E+00 0.596E+01 0.963E-05 0.626E-05 0.140E-03
-.306E+02 0.395E+02 -.313E+03 0.381E+02 -.436E+02 0.316E+03 -.676E+01 0.419E+01 -.310E+01 0.410E-04 -.164E-04 0.205E-03
0.230E+02 -.932E+02 -.332E+03 -.233E+02 0.102E+03 0.336E+03 0.450E+00 -.811E+01 -.298E+01 -.182E-05 0.409E-04 0.193E-03
-.691E+02 -.172E+03 -.168E+04 0.530E+02 0.175E+03 0.169E+04 0.151E+02 -.292E+01 -.163E+02 -.138E-04 -.972E-06 0.110E-02
0.168E+03 -.665E+01 -.181E+04 -.198E+03 -.135E+02 0.178E+04 0.293E+02 0.200E+02 0.229E+02 0.156E-04 0.500E-04 0.113E-02
-.237E+03 0.255E+03 -.162E+04 0.272E+03 -.283E+03 0.161E+04 -.334E+02 0.239E+02 0.444E+01 -.681E-04 0.241E-04 0.122E-02
0.264E+03 -.101E+02 -.166E+04 -.309E+03 0.190E+02 0.166E+04 0.455E+02 -.106E+02 -.605E+00 0.788E-04 -.454E-04 0.128E-02
-.106E+03 -.476E+02 -.177E+04 0.109E+03 0.545E+02 0.179E+04 -.498E+01 -.221E+01 -.151E+02 -.358E-04 -.409E-04 0.131E-02
-----------------------------------------------------------------------------------------------
-.436E+02 -.238E+02 0.199E+01 0.227E-12 0.142E-12 0.273E-10 0.436E+02 0.238E+02 -.161E+01 0.818E-05 -.323E-04 -.379E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00082 6.36636 0.02079 0.004089 -0.003279 -0.003571
9.61760 8.76692 0.01582 0.006224 -0.001099 0.003502
8.23202 6.36726 0.02310 -0.001809 -0.004241 -0.021740
6.84401 8.76712 0.02907 -0.000387 -0.001252 -0.010009
12.38539 3.96477 0.02180 0.005984 -0.002191 -0.007006
11.00296 1.56231 0.03113 -0.000235 0.000409 -0.001305
9.61740 3.96489 0.02513 -0.001102 -0.003272 -0.013609
2.68804 1.56446 0.02024 -0.001685 0.003756 0.001248
15.15912 8.76665 0.03302 0.003454 -0.001481 -0.001917
13.77092 6.36791 0.01776 0.003928 -0.002352 -0.005660
12.38615 8.76618 0.02274 0.002866 -0.000077 0.006877
5.45825 6.36717 0.01904 0.001370 -0.006285 -0.013227
8.23025 1.56235 0.02744 0.000323 0.002297 -0.001686
6.84661 3.96360 0.02223 -0.003478 0.000289 -0.006787
5.45915 1.56311 0.02588 0.003550 0.000580 -0.006414
4.07231 3.96394 0.01760 0.004325 0.000704 -0.016121
12.38663 7.16129 2.31808 0.000663 -0.002585 0.000282
11.00277 4.75725 2.31973 -0.008535 0.002267 -0.001784
9.61800 7.16399 2.31564 -0.006686 0.004898 -0.003716
13.77159 4.75964 2.30636 0.013495 0.004558 0.012127
11.00289 9.56057 2.32330 -0.006749 -0.003323 0.008447
4.07602 2.36055 2.31917 -0.003915 -0.003069 -0.016015
8.23433 9.56504 2.31550 -0.001155 -0.006490 0.007183
12.39104 2.35577 2.32138 0.006246 0.004233 0.001894
8.23180 4.75938 2.31464 -0.002683 0.012547 -0.009556
6.84230 7.16060 2.31618 0.005126 0.004197 0.001165
5.45812 4.75748 2.30716 -0.002860 0.012323 0.016779
15.15917 7.15906 2.31852 0.007076 -0.006155 0.005623
9.61858 2.35444 2.32280 0.001586 0.000024 -0.000744
13.77191 9.56008 2.32760 0.005976 0.001026 -0.001082
6.84534 2.35850 2.32276 -0.006944 -0.005263 -0.007618
16.54609 9.55403 2.33656 0.003998 -0.010242 0.005153
5.46173 3.15088 4.57549 -0.031718 -0.002132 -0.061387
4.06681 5.55083 4.55406 0.016042 0.004141 -0.006445
2.67950 3.15017 4.57051 0.024579 0.007936 0.002426
12.38255 5.54964 4.56996 0.000058 0.002073 -0.018598
6.84530 0.75486 4.58821 0.005877 0.004897 -0.018429
11.00089 7.95570 4.58288 0.002219 0.001032 -0.020052
4.07187 0.75790 4.58299 -0.001211 -0.002943 -0.019877
13.77310 7.96174 4.57820 -0.003728 -0.012368 -0.007998
9.62123 5.55208 4.56896 -0.009155 -0.000891 -0.018840
8.24164 3.14889 4.57176 -0.016302 0.015717 0.005470
6.84413 5.55519 4.55759 -0.002537 -0.017353 0.018304
11.00476 3.14305 4.58155 -0.019365 0.025439 -0.012675
8.22945 7.97108 4.56509 0.005056 -0.020881 -0.013792
1.29845 0.75336 4.58879 0.001275 -0.007198 -0.021111
5.45836 7.94867 4.59620 -0.001840 -0.016621 -0.008010
9.61860 0.75020 4.59303 -0.008517 0.002847 -0.017549
6.84659 3.93362 6.84083 0.048206 0.004499 0.094599
5.45286 1.53954 6.88606 0.015433 0.028837 -0.016662
4.04574 3.93476 6.83702 0.053740 0.000574 0.005547
8.23022 1.54317 6.88890 -0.004807 0.045396 0.060585
5.45388 6.34557 6.85508 -0.015250 -0.054717 0.058618
15.15215 8.75193 6.89445 0.002078 -0.000507 -0.007127
13.75257 6.35630 6.84075 -0.004297 0.001891 0.010213
12.38336 8.75266 6.88789 -0.003683 0.003997 -0.011927
2.67745 1.54318 6.88574 0.004173 -0.004293 -0.014567
12.37722 3.94751 6.87892 -0.003059 0.001533 -0.017157
10.99805 1.54609 6.89611 -0.003332 0.004904 -0.026643
9.62704 3.94678 6.87493 -0.132062 -0.020541 0.167413
9.61567 8.75620 6.88327 -0.003439 -0.009059 -0.024706
8.24597 6.37149 6.82467 -0.063525 -0.097763 0.130390
6.84541 8.75603 6.88975 -0.001346 -0.008424 -0.029434
11.00058 6.35347 6.88220 0.005741 -0.001086 -0.042418
8.35502 3.55599 9.44319 0.152280 0.549502 2.478584
8.12819 5.33770 8.74804 0.792924 0.479449 0.558966
5.52645 4.84653 9.58342 0.677306 0.125070 0.520266
4.72334 6.19846 9.56698 0.142144 0.409387 0.428302
7.79113 5.19845 9.69400 -1.030748 0.563569 -1.369668
4.74918 5.29973 9.22203 -0.843178 -0.192909 -0.893552
8.63423 3.44439 10.74063 1.285548 -4.753055 -3.104454
6.30239 4.60381 11.36713 0.672395 -1.797973 0.530617
7.75838 4.37812 11.43230 -1.736029 4.746570 0.812061
-----------------------------------------------------------------------------------
total drift: -0.000296 0.000144 -0.001817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.8109348264 eV
energy without entropy= -451.8097966193 energy(sigma->0) = -451.81055542
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 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 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 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 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.838
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.199 7.837
49 0.372 0.215 7.215 7.802
50 0.375 0.214 7.205 7.793
51 0.367 0.213 7.210 7.790
52 0.375 0.216 7.202 7.793
53 0.361 0.215 7.204 7.780
54 0.374 0.213 7.206 7.794
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.214 7.203 7.794
59 0.375 0.214 7.202 7.791
60 0.375 0.218 7.205 7.798
61 0.376 0.215 7.202 7.793
62 0.380 0.225 7.212 7.817
63 0.374 0.213 7.206 7.792
64 0.375 0.215 7.203 7.793
65 0.736 0.292 0.137 1.165
66 1.120 0.681 0.324 2.124
67 1.166 0.672 0.362 2.201
68 1.190 0.645 0.362 2.196
69 0.151 0.631 0.000 0.782
70 0.147 0.643 0.000 0.790
71 0.154 0.632 0.000 0.786
72 0.155 0.622 0.000 0.778
73 0.522 0.674 0.112 1.307
--------------------------------------------------
tot 29.02 21.10 462.13 512.25
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): 5832.972
User time (sec): 4611.721
System time (sec): 1221.250
Elapsed time (sec): 5838.773
Maximum memory used (kb): 215508.
Average memory used (kb): N/A
Minor page faults: 164556
Major page faults: 9
Voluntary context switches: 3371