iterations/neb0_image04_iter54_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 2024.09.22 14:36:00
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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 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- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 10 2.78 27 2.79 28 2.80
26 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80
31 2.80
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 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 38 2.77 19 2.77 21 2.77 30 2.77 40 2.77 20 2.77 28 2.78
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 20 2.77 29 2.77 19 2.78 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.079- 34 2.75 36 2.77 35 2.77 18 2.77 17 2.77 28 2.77 27 2.78 22 2.78
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 30 2.77 31 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.77 20 2.78
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 39 2.77 45 2.77 19 2.77 22 2.77 24 2.77 21 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 19 2.77 42 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.75 43 2.76 26 2.77 33 2.77 28 2.77 22 2.77 25 2.77 31 2.77
20 2.78 14 2.79 16 2.79 12 2.79
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 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 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.80
31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 29 2.77 37 2.77 27 2.77 25 2.77
22 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 30 2.77 23 2.77 24 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77
34 2.77 40 2.79 58 2.81 64 2.82
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.80 56 2.81 52 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 45 2.77 40 2.77 21 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 33 2.76 23 2.77 45 2.77 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 28 2.77 17 2.77 38 2.77 55 2.77 47 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.577 0.157- 25 2.76 47 2.76 26 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 53 2.80 49 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.77 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.82
46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 53 2.78 48 2.78 26 2.78
28 2.79 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.80 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.79 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 55 2.79 51 2.79 54 2.80 63 2.80 43 2.80
34 2.82
54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 34 2.80
51 2.81
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 52 2.77 54 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.77 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 56 2.77 64 2.77 63 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81
36 2.82
65 0.586 0.351 0.327- 71 1.03 66 2.09
66 0.454 0.556 0.306- 69 1.04 65 2.09 62 2.29
67 0.240 0.508 0.331- 70 0.98 68 1.55
68 0.107 0.655 0.332- 70 0.98 67 1.55
69 0.430 0.587 0.340- 66 1.04
70 0.155 0.569 0.314- 68 0.98 67 0.98
71 0.601 0.343 0.362- 65 1.03
72 0.344 0.452 0.382-
73 0.459 0.479 0.383-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660382370 0.662841410 0.000887560
0.410568570 0.912982670 0.000693530
0.410598950 0.663024920 0.001095280
0.160529000 0.912856090 0.001308740
0.910258260 0.412790190 0.000920970
0.910775380 0.162552520 0.001188580
0.660600370 0.412893980 0.001078380
0.160614010 0.162667560 0.000662330
0.910590670 0.912909620 0.001469380
0.910200260 0.663118630 0.000840630
0.660331460 0.912932500 0.000957620
0.160603660 0.662970530 0.001036050
0.660616780 0.162738110 0.001080460
0.410863940 0.412741380 0.001114150
0.410688790 0.162616630 0.000942110
0.160596510 0.412736870 0.000743540
0.743894630 0.745739830 0.079878470
0.743957700 0.495359340 0.080108020
0.493974490 0.745986640 0.079930770
0.993797400 0.495600190 0.079429550
0.494114470 0.995560090 0.080062930
0.244184360 0.245324710 0.079624660
0.244420560 0.995595100 0.079906990
0.994308210 0.244807810 0.079896920
0.494180430 0.495674540 0.080112310
0.244023000 0.745422830 0.080279200
0.244216870 0.495379300 0.079686390
0.994347590 0.745434040 0.080174310
0.744627820 0.245023830 0.080134620
0.744036720 0.995519770 0.080235030
0.494442310 0.245367500 0.080055780
0.994849250 0.994302200 0.080756530
0.328445400 0.327250700 0.157219100
0.077434230 0.577499680 0.156838130
0.076567340 0.327340430 0.156933210
0.827244720 0.577651330 0.157329190
0.578026290 0.078438460 0.157940670
0.577711310 0.828172900 0.157788100
0.327480280 0.078391890 0.157717990
0.827304760 0.828934400 0.157721700
0.578186030 0.577703880 0.157750810
0.579256440 0.327682830 0.157814000
0.327786530 0.577497330 0.157480810
0.827643280 0.327378840 0.158062980
0.327322710 0.829045940 0.157606540
0.077550580 0.077518250 0.157980280
0.078703240 0.826287020 0.159026180
0.828270950 0.077683800 0.158216870
0.413754160 0.407803040 0.236131010
0.411735340 0.159556910 0.236994800
0.160596320 0.406957360 0.234466610
0.661889980 0.160139740 0.237524350
0.162231800 0.658084620 0.236990830
0.910447360 0.910917570 0.237556540
0.908742640 0.661114590 0.235357890
0.660677320 0.911093590 0.237115360
0.160933510 0.159478720 0.236887400
0.910156060 0.410387840 0.236871290
0.911042460 0.160484560 0.237458560
0.661567500 0.410301290 0.238004320
0.411294440 0.910780880 0.237036350
0.411955450 0.661418480 0.235736830
0.161355820 0.911120300 0.237496280
0.660760480 0.660849850 0.237093290
0.585660840 0.350644310 0.326992530
0.453893960 0.555953530 0.306176390
0.239827430 0.508423880 0.331252660
0.107156020 0.654878400 0.331540070
0.430105670 0.586983720 0.340491260
0.155069290 0.568936860 0.313610590
0.600973000 0.342863670 0.361934480
0.343810890 0.452324920 0.382351990
0.459397570 0.478871830 0.382991360
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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66038237 0.66284141 0.00088756
0.41056857 0.91298267 0.00069353
0.41059895 0.66302492 0.00109528
0.16052900 0.91285609 0.00130874
0.91025826 0.41279019 0.00092097
0.91077538 0.16255252 0.00118858
0.66060037 0.41289398 0.00107838
0.16061401 0.16266756 0.00066233
0.91059067 0.91290962 0.00146938
0.91020026 0.66311863 0.00084063
0.66033146 0.91293250 0.00095762
0.16060366 0.66297053 0.00103605
0.66061678 0.16273811 0.00108046
0.41086394 0.41274138 0.00111415
0.41068879 0.16261663 0.00094211
0.16059651 0.41273687 0.00074354
0.74389463 0.74573983 0.07987847
0.74395770 0.49535934 0.08010802
0.49397449 0.74598664 0.07993077
0.99379740 0.49560019 0.07942955
0.49411447 0.99556009 0.08006293
0.24418436 0.24532471 0.07962466
0.24442056 0.99559510 0.07990699
0.99430821 0.24480781 0.07989692
0.49418043 0.49567454 0.08011231
0.24402300 0.74542283 0.08027920
0.24421687 0.49537930 0.07968639
0.99434759 0.74543404 0.08017431
0.74462782 0.24502383 0.08013462
0.74403672 0.99551977 0.08023503
0.49444231 0.24536750 0.08005578
0.99484925 0.99430220 0.08075653
0.32844540 0.32725070 0.15721910
0.07743423 0.57749968 0.15683813
0.07656734 0.32734043 0.15693321
0.82724472 0.57765133 0.15732919
0.57802629 0.07843846 0.15794067
0.57771131 0.82817290 0.15778810
0.32748028 0.07839189 0.15771799
0.82730476 0.82893440 0.15772170
0.57818603 0.57770388 0.15775081
0.57925644 0.32768283 0.15781400
0.32778653 0.57749733 0.15748081
0.82764328 0.32737884 0.15806298
0.32732271 0.82904594 0.15760654
0.07755058 0.07751825 0.15798028
0.07870324 0.82628702 0.15902618
0.82827095 0.07768380 0.15821687
0.41375416 0.40780304 0.23613101
0.41173534 0.15955691 0.23699480
0.16059632 0.40695736 0.23446661
0.66188998 0.16013974 0.23752435
0.16223180 0.65808462 0.23699083
0.91044736 0.91091757 0.23755654
0.90874264 0.66111459 0.23535789
0.66067732 0.91109359 0.23711536
0.16093351 0.15947872 0.23688740
0.91015606 0.41038784 0.23687129
0.91104246 0.16048456 0.23745856
0.66156750 0.41030129 0.23800432
0.41129444 0.91078088 0.23703635
0.41195545 0.66141848 0.23573683
0.16135582 0.91112030 0.23749628
0.66076048 0.66084985 0.23709329
0.58566084 0.35064431 0.32699253
0.45389396 0.55595353 0.30617639
0.23982743 0.50842388 0.33125266
0.10715602 0.65487840 0.33154007
0.43010567 0.58698372 0.34049126
0.15506929 0.56893686 0.31361059
0.60097300 0.34286367 0.36193448
0.34381089 0.45232492 0.38235199
0.45939757 0.47887183 0.38299136
position of ions in cartesian coordinates (Angst):
10.99601997 6.36429579 0.02578576
9.61300497 8.76603615 0.02014872
8.22771377 6.36605776 0.03182053
6.84013989 8.76482078 0.03802205
12.38022249 3.96341995 0.02675640
10.99877600 1.56075390 0.03453112
9.61286610 3.96441649 0.03132954
2.68245058 1.56185846 0.01924228
15.15629441 8.76533475 0.04268903
13.76726237 6.36695752 0.02442233
12.38182272 8.76555444 0.02782117
5.45573980 6.36553554 0.03009975
8.22632174 1.56253585 0.03138997
6.84321766 3.96295130 0.03236875
5.45472201 1.56136946 0.02737057
4.06850301 3.96290799 0.02160163
12.38145510 7.16024797 2.32066226
10.99418289 4.75621063 2.32733125
9.61198399 7.16261772 2.32218171
13.76546548 4.75852316 2.30762006
10.99703362 9.55890623 2.32602127
4.06719227 2.35549408 2.31328847
8.22889660 9.55924238 2.32149084
12.38087403 2.35053105 2.32119828
8.22667489 4.75923703 2.32745588
6.83767169 7.15720428 2.33230444
5.45371756 4.75640228 2.31508188
15.15650657 7.15731191 2.32925713
9.61389032 2.35260517 2.32810404
13.76767278 9.55851910 2.33102119
6.84201403 2.35590493 2.32581355
16.54165636 9.54682856 2.34617203
5.45553843 3.14210944 4.56759415
4.05984546 5.54488408 4.55652606
2.66348930 3.14297099 4.55928836
12.37375909 5.54634015 4.57079253
6.84333854 0.75312971 4.58855750
10.99596097 7.95173207 4.58412498
4.06530214 0.75268257 4.58208811
13.76739961 7.95904364 4.58219590
9.61276192 5.54684471 4.58304161
8.23865053 3.14625855 4.58487743
6.83546303 5.54486151 4.57519746
10.99080511 3.14333978 4.59211090
8.22476758 7.96011460 4.57885022
1.28951389 0.74429428 4.58970827
5.45305476 7.93362473 4.62009419
9.61359232 0.74588382 4.59658178
6.84788580 3.91553565 6.86017552
5.44936360 1.53199145 6.88527070
4.03646248 3.90741582 6.81182068
8.22603365 1.53758751 6.90065541
5.44670603 6.31862330 6.88515536
15.14366272 8.74620801 6.90159060
13.73999259 6.34771566 6.83771452
12.37546334 8.74789808 6.88877326
2.66831567 1.53124070 6.88215047
12.36577210 3.94035370 6.88168244
10.99027346 1.54089831 6.89874405
9.60921613 3.93952268 6.91459969
9.60884711 8.74489558 6.88647783
8.23384793 6.35063347 6.84872364
6.83968450 8.74815453 6.89983991
10.98917193 6.34517375 6.88813207
8.43694125 3.36672403 9.49992188
8.11417638 5.33800794 8.89516280
5.47736425 4.88165028 9.62368894
4.81831291 6.28783866 9.63203889
8.02245229 5.63594543 9.89209256
4.87310995 5.46266785 9.11114424
8.56357404 3.29201794 10.51506983
6.31923662 4.34301409 11.10824775
7.74789587 4.59790521 11.12682299
--------------------------------------------------------------------------------------------------------
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 4605 (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 : 9008
total energy-change (2. order) : 0.4225694E+04 (-0.2539090E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14316.055932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009606 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194332
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404981.10405320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97926901
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00464094
eigenvalues EBANDS = 2472.91202668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.69422557 eV
energy without entropy = 4225.68958463 energy(sigma->0) = 4225.69267859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330979E+04 (-0.3930307E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14316.055932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009606 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194332
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404981.10405320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97926901
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00265748
eigenvalues EBANDS = -1858.05958424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.28468377 eV
energy without entropy = -105.28202629 energy(sigma->0) = -105.28379795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3214177E+03 (-0.3009376E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14316.055932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009606 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194332
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404981.10405320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97926901
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00503478
eigenvalues EBANDS = -2179.48494729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.70235456 eV
energy without entropy = -426.70738934 energy(sigma->0) = -426.70403282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8457472E+01 (-0.8355588E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14316.055932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009606 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194332
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404981.10405320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97926901
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00915166
eigenvalues EBANDS = -2187.94653611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15982650 eV
energy without entropy = -435.16897816 energy(sigma->0) = -435.16287706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2847636E+00 (-0.2838018E+00)
number of electron 674.0000010 magnetization 69.7828924
augmentation part 188.6891548 magnetization 54.6485111
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14316.055932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99488E+01 rms(broyden)= 0.99484E+01
rms(prec ) = 0.10016E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66194332
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404981.10405320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97926901
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00922953
eigenvalues EBANDS = -2188.23137755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44459007 eV
energy without entropy = -435.45381960 energy(sigma->0) = -435.44766658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.5753198E+02 (-0.1143997E+02)
number of electron 674.0000010 magnetization 66.5007135
augmentation part 198.5355058 magnetization 48.0427325
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.162622 electrons x Angstroem
Tr[quadrupol] -14306.744367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000774 eV
added-field ion interaction 0.400000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67922E+01 rms(broyden)= 0.67921E+01
rms(prec ) = 0.70037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05156427
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404246.80642422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.45618453
PAW double counting = 52075.45866722 -50366.61511609
entropy T*S EENTRO = 0.00057737
eigenvalues EBANDS = -2783.84654099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.91261280 eV
energy without entropy = -377.91319017 energy(sigma->0) = -377.91280526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.1465352E+03 (-0.1836308E+02)
number of electron 674.0000010 magnetization 63.6772493
augmentation part 193.8085835 magnetization 52.0358465
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.208155 electrons x Angstroem
Tr[quadrupol] -14327.812947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.142649 eV
added-field ion interaction -38.373049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94828E+01 rms(broyden)= 0.94826E+01
rms(prec ) = 0.10952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
1.3762 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.13664015
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -405031.27456506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49336131
PAW double counting = 57165.38419160 -55502.02704286
entropy T*S EENTRO = -0.00756456
eigenvalues EBANDS = -2047.54133652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.44784082 eV
energy without entropy = -524.44027625 energy(sigma->0) = -524.44531930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) : 0.8099879E+02 (-0.7885555E+01)
number of electron 674.0000011 magnetization 62.1961033
augmentation part 199.4049271 magnetization 48.8330904
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 1.894637 electrons x Angstroem
Tr[quadrupol] -14319.471680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.105017 eV
added-field ion interaction -0.992680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63892E+01 rms(broyden)= 0.63889E+01
rms(prec ) = 0.80144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
1.6774 0.4971 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55464037
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404543.28525195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16725116
PAW double counting = 60165.38848428 -58535.09462579
entropy T*S EENTRO = 0.00321209
eigenvalues EBANDS = -2462.57123631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.44905104 eV
energy without entropy = -443.45226313 energy(sigma->0) = -443.45012174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.1036103E+02 (-0.4538817E+01)
number of electron 674.0000010 magnetization 60.0193572
augmentation part 199.9671040 magnetization 47.2474049
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -2.093677 electrons x Angstroem
Tr[quadrupol] -14311.275870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128241 eV
added-field ion interaction -11.396577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70300E+01 rms(broyden)= 0.70297E+01
rms(prec ) = 0.97963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8159
2.1177 0.7137 0.3034 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.12751974
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404298.55586867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16375911
PAW double counting = 61122.84513024 -59501.90276635
entropy T*S EENTRO = 0.00742391
eigenvalues EBANDS = -2697.88375345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.81008037 eV
energy without entropy = -453.81750428 energy(sigma->0) = -453.81255500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) : 0.5083889E+02 (-0.4778419E+01)
number of electron 674.0000011 magnetization 58.0146990
augmentation part 201.3793935 magnetization 39.5857973
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.450256 electrons x Angstroem
Tr[quadrupol] -14319.234188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061532 eV
added-field ion interaction 20.875327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48120E+01 rms(broyden)= 0.48117E+01
rms(prec ) = 0.57717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.3058 0.7584 0.2904 0.2904 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.46613335
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404475.95296158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.18000609
PAW double counting = 62126.86430079 -60514.52025320
entropy T*S EENTRO = 0.00081109
eigenvalues EBANDS = -2495.39770551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.97119386 eV
energy without entropy = -402.97200495 energy(sigma->0) = -402.97146422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9602
total energy-change (2. order) : 0.2528297E+02 (-0.8444942E+00)
number of electron 674.0000011 magnetization 57.1395368
augmentation part 201.3411184 magnetization 41.6379057
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.362077 electrons x Angstroem
Tr[quadrupol] -14319.700091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003835 eV
added-field ion interaction 4.131516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26575E+01 rms(broyden)= 0.26574E+01
rms(prec ) = 0.29297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.9826 0.7921 0.7921 0.2838 0.2838 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78001874
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404535.78951559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.35427609
PAW double counting = 62746.37742769 -61138.23690169
entropy T*S EENTRO = 0.01571157
eigenvalues EBANDS = -2389.57771570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.68822378 eV
energy without entropy = -377.70393535 energy(sigma->0) = -377.69346097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.1535776E+01 (-0.6972453E+00)
number of electron 674.0000011 magnetization 56.0483468
augmentation part 201.1950898 magnetization 39.9377400
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.301235 electrons x Angstroem
Tr[quadrupol] -14317.728365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002655 eV
added-field ion interaction 3.437273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20702E+01 rms(broyden)= 0.20701E+01
rms(prec ) = 0.24886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.9349 0.8232 0.8232 0.5168 0.2687 0.2687 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08695586
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404500.45978523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16258108
PAW double counting = 61922.34200481 -60303.17660180
entropy T*S EENTRO = -0.00489362
eigenvalues EBANDS = -2434.49118397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.15244775 eV
energy without entropy = -376.14755413 energy(sigma->0) = -376.15081654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.8573174E+00 (-0.2516532E+00)
number of electron 674.0000011 magnetization 54.6701418
augmentation part 200.9367312 magnetization 38.8248620
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.108492 electrons x Angstroem
Tr[quadrupol] -14318.002576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction 1.237956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13982E+01 rms(broyden)= 0.13982E+01
rms(prec ) = 0.15102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
1.9904 0.8665 0.8665 0.7101 0.2779 0.2779 0.1087 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88994956
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404517.94302383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.56021017
PAW double counting = 61930.14540062 -60310.10393863
entropy T*S EENTRO = -0.00660499
eigenvalues EBANDS = -2413.94023319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.00976519 eV
energy without entropy = -377.00316020 energy(sigma->0) = -377.00756353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.2358088E+01 (-0.1119916E+00)
number of electron 674.0000010 magnetization 52.6031559
augmentation part 200.8107788 magnetization 36.1024198
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.104282 electrons x Angstroem
Tr[quadrupol] -14318.599614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -1.189923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11516E+01 rms(broyden)= 0.11516E+01
rms(prec ) = 0.12817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
2.0060 0.9690 0.9690 0.6605 0.1087 0.2820 0.2820 0.2888 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46209665
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404547.58043617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.23874831
PAW double counting = 62084.72597410 -60465.74115728
entropy T*S EENTRO = -0.00678913
eigenvalues EBANDS = -2380.85476505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.36785347 eV
energy without entropy = -379.36106433 energy(sigma->0) = -379.36559042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.5973188E+01 (-0.1443937E+00)
number of electron 674.0000010 magnetization 50.2256006
augmentation part 200.6683084 magnetization 33.8605572
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.206798 electrons x Angstroem
Tr[quadrupol] -14319.281512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction -3.593702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12840E+01 rms(broyden)= 0.12839E+01
rms(prec ) = 0.16002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
1.9718 1.1486 1.1486 0.6954 0.5572 0.5572 0.2745 0.2745 0.1087 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05738490
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404583.05581131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33200461
PAW double counting = 62066.43001877 -60446.28714705
entropy T*S EENTRO = 0.00281575
eigenvalues EBANDS = -2347.20878225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.34104146 eV
energy without entropy = -385.34385721 energy(sigma->0) = -385.34198004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.4383414E+01 (-0.2134815E+00)
number of electron 674.0000010 magnetization 47.2018345
augmentation part 200.3125060 magnetization 31.7907474
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.139665 electrons x Angstroem
Tr[quadrupol] -14320.187341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction -2.010375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10067E+01 rms(broyden)= 0.10067E+01
rms(prec ) = 0.11857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
1.8639 1.4221 1.4221 1.0140 0.5824 0.5824 0.1087 0.2757 0.2757 0.2582
0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64139246
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404618.47544002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.82957838
PAW double counting = 61944.50562980 -60322.00714101
entropy T*S EENTRO = 0.00402426
eigenvalues EBANDS = -2317.61097410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.72445510 eV
energy without entropy = -389.72847937 energy(sigma->0) = -389.72579652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.4669100E+01 (-0.1420012E+00)
number of electron 674.0000010 magnetization 45.6723953
augmentation part 200.0942885 magnetization 30.9467534
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.029893 electrons x Angstroem
Tr[quadrupol] -14321.202662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -0.251906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70152E+00 rms(broyden)= 0.70149E+00
rms(prec ) = 0.72147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
1.8495 1.5302 1.5302 0.9639 0.5389 0.5389 0.4806 0.1087 0.2745 0.2745
0.2468 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40040587
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404649.94705652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45873982
PAW double counting = 61860.52952085 -60236.48085110
entropy T*S EENTRO = 0.00357891
eigenvalues EBANDS = -2290.74636785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.39355491 eV
energy without entropy = -394.39713382 energy(sigma->0) = -394.39474788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.2064273E+01 (-0.3192231E-01)
number of electron 674.0000010 magnetization 42.5841762
augmentation part 200.0812226 magnetization 28.2292399
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.015700 electrons x Angstroem
Tr[quadrupol] -14321.457532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.085460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65473E+00 rms(broyden)= 0.65472E+00
rms(prec ) = 0.67066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
1.9942 1.9942 1.3039 0.6989 0.6989 0.7257 0.7257 0.1087 0.2748 0.2748
0.3203 0.2391 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56687075
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404655.66983355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.92762502
PAW double counting = 61847.02396569 -60222.92744290
entropy T*S EENTRO = -0.00068692
eigenvalues EBANDS = -2285.76680157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.45782836 eV
energy without entropy = -396.45714144 energy(sigma->0) = -396.45759939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.2701469E+01 (-0.6933900E-01)
number of electron 674.0000010 magnetization 39.5764505
augmentation part 200.1495089 magnetization 26.2777805
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.020960 electrons x Angstroem
Tr[quadrupol] -14321.788296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.073520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65604E+00 rms(broyden)= 0.65603E+00
rms(prec ) = 0.68001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
2.5496 2.0747 0.8988 0.8988 0.9923 0.7333 0.7333 0.3931 0.1087 0.2753
0.2753 0.2792 0.2047 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72584473
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404657.28528648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.23095529
PAW double counting = 61816.93023518 -60192.89059744
entropy T*S EENTRO = -0.00800477
eigenvalues EBANDS = -2285.25091851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.15929688 eV
energy without entropy = -399.15129211 energy(sigma->0) = -399.15662863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.2043861E+01 (-0.6846675E-01)
number of electron 674.0000010 magnetization 37.5537707
augmentation part 200.1917041 magnetization 25.3872747
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.069453 electrons x Angstroem
Tr[quadrupol] -14321.824522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -2.035847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60683E+00 rms(broyden)= 0.60682E+00
rms(prec ) = 0.63527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.6795 2.1256 0.9949 0.9949 0.8479 0.8479 0.6323 0.1087 0.4024 0.2750
0.2750 0.3432 0.2475 0.2119 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61634975
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404656.52859090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97822452
PAW double counting = 61774.66418117 -60150.41542478
entropy T*S EENTRO = -0.01498649
eigenvalues EBANDS = -2284.89138663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.20315825 eV
energy without entropy = -401.18817176 energy(sigma->0) = -401.19816275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.1585131E+01 (-0.3172201E-01)
number of electron 674.0000010 magnetization 35.4653508
augmentation part 200.1846917 magnetization 24.1587079
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.088946 electrons x Angstroem
Tr[quadrupol] -14321.887908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -3.403365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56020E+00 rms(broyden)= 0.56020E+00
rms(prec ) = 0.58706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
2.7895 2.0843 1.0548 1.0548 0.8848 0.8848 0.6286 0.5002 0.5002 0.1087
0.2749 0.2749 0.3223 0.2450 0.2057 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24874095
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404654.37302534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.79889124
PAW double counting = 61748.53984218 -60124.09929777
entropy T*S EENTRO = -0.01965232
eigenvalues EBANDS = -2286.27226361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.78828957 eV
energy without entropy = -402.76863724 energy(sigma->0) = -402.78173879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11530
total energy-change (2. order) :-0.1789055E+01 (-0.3340326E-01)
number of electron 674.0000010 magnetization 28.5440873
augmentation part 200.1507962 magnetization 18.0854430
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.081096 electrons x Angstroem
Tr[quadrupol] -14322.020378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -3.344955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51215E+00 rms(broyden)= 0.51215E+00
rms(prec ) = 0.52646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8567
3.7367 1.9698 1.4956 1.4956 0.9376 0.9376 0.6453 0.6453 0.6808 0.4003
0.1087 0.2750 0.2750 0.3081 0.2443 0.2060 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30719059
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404652.55475051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.35234084
PAW double counting = 61745.34920485 -60121.04476927
entropy T*S EENTRO = -0.01376922
eigenvalues EBANDS = -2288.36126740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.57734501 eV
energy without entropy = -404.56357579 energy(sigma->0) = -404.57275527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14168
total energy-change (2. order) :-0.4256717E+01 (-0.2174157E+00)
number of electron 674.0000010 magnetization 24.3055968
augmentation part 200.0595443 magnetization 16.6375424
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.038879 electrons x Angstroem
Tr[quadrupol] -14322.460112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.371637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49510E+00 rms(broyden)= 0.49508E+00
rms(prec ) = 0.50997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
5.6252 2.0436 1.6320 1.6320 0.9550 0.9550 0.7510 0.6526 0.6526 0.4658
0.1087 0.2748 0.2748 0.3266 0.2527 0.2425 0.2049 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28065668
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404642.04281294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.76127864
PAW double counting = 61725.58033372 -60101.95566061
entropy T*S EENTRO = -0.02377177
eigenvalues EBANDS = -2300.82256059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83406175 eV
energy without entropy = -408.81028998 energy(sigma->0) = -408.82613783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12849
total energy-change (2. order) :-0.2752988E+01 (-0.7668970E-01)
number of electron 674.0000010 magnetization 23.5479043
augmentation part 200.0180492 magnetization 18.0258637
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.049942 electrons x Angstroem
Tr[quadrupol] -14322.390968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -1.761940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56010E+00 rms(broyden)= 0.56009E+00
rms(prec ) = 0.57331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
5.6176 2.0420 1.6307 1.6307 0.9547 0.9547 0.7517 0.6522 0.6522 0.4663
0.1087 0.2748 0.2748 0.3266 0.2530 0.2425 0.2049 0.2023 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89032456
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404628.40611788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29253344
PAW double counting = 61665.69538903 -60042.26395676
entropy T*S EENTRO = -0.02802135
eigenvalues EBANDS = -2314.15567561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58704945 eV
energy without entropy = -411.55902810 energy(sigma->0) = -411.57770900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.8019271E+00 (-0.3855284E-02)
number of electron 674.0000010 magnetization 23.5395839
augmentation part 200.0142080 magnetization 18.4215207
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.058728 electrons x Angstroem
Tr[quadrupol] -14322.273030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.071919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56034E+00 rms(broyden)= 0.56034E+00
rms(prec ) = 0.57352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
5.6090 2.0115 1.6085 1.6085 0.9518 0.9518 0.7628 0.6440 0.6440 0.4730
0.4726 0.1087 0.2748 0.2748 0.3308 0.2655 0.2439 0.2053 0.2031 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58031823
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404623.75129678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50691453
PAW double counting = 61650.33849609 -60026.92759276
entropy T*S EENTRO = -0.02623508
eigenvalues EBANDS = -2318.49805591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38897657 eV
energy without entropy = -412.36274150 energy(sigma->0) = -412.38023155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) : 0.5566211E-01 (-0.7983211E-03)
number of electron 674.0000010 magnetization 23.1997861
augmentation part 200.0165971 magnetization 18.0877661
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.058625 electrons x Angstroem
Tr[quadrupol] -14322.264767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.068272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56074E+00 rms(broyden)= 0.56074E+00
rms(prec ) = 0.57394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
5.6140 2.0146 1.6087 1.6087 0.9518 0.9518 0.7635 0.6438 0.6438 0.4614
0.4718 0.1087 0.2748 0.2748 0.3308 0.2653 0.2439 0.2053 0.2031 0.1861
0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58396521
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404623.69053082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56184664
PAW double counting = 61650.16691116 -60026.75772514
entropy T*S EENTRO = -0.02624552
eigenvalues EBANDS = -2318.56001110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33331446 eV
energy without entropy = -412.30706894 energy(sigma->0) = -412.32456596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.7179683E-01 (-0.5959162E-03)
number of electron 674.0000010 magnetization 26.0410184
augmentation part 200.0133014 magnetization 21.1352896
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.052080 electrons x Angstroem
Tr[quadrupol] -14322.240648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -1.837360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56369E+00 rms(broyden)= 0.56369E+00
rms(prec ) = 0.57498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8983
5.8177 1.7157 1.9715 1.5141 1.5141 0.9175 0.9175 0.8532 0.6273 0.6273
0.4210 0.4210 0.4364 0.2749 0.2749 0.3279 0.1087 0.2610 0.2438 0.2054
0.2022 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81489856
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404621.61571239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48421671
PAW double counting = 61638.97865074 -60015.51690032
entropy T*S EENTRO = -0.02489974
eigenvalues EBANDS = -2320.91383996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40511129 eV
energy without entropy = -412.38021155 energy(sigma->0) = -412.39681138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16901
total energy-change (2. order) : 0.1152457E+01 (-0.3836861E-01)
number of electron 674.0000010 magnetization 28.3422949
augmentation part 200.1316655 magnetization 21.0386051
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101486 electrons x Angstroem
Tr[quadrupol] -14322.429832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction -3.580380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50106E+00 rms(broyden)= 0.50105E+00
rms(prec ) = 0.51101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
6.4883 2.6918 2.0235 1.5171 1.5171 0.9332 0.9332 0.8643 0.5842 0.5842
0.6046 0.6046 0.4713 0.1087 0.2749 0.2749 0.3147 0.3147 0.2649 0.2438
0.2054 0.2022 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07165646
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404636.58144512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80011380
PAW double counting = 61702.78687412 -60079.47375953
entropy T*S EENTRO = -0.02505687
eigenvalues EBANDS = -2304.21951198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25265402 eV
energy without entropy = -411.22759715 energy(sigma->0) = -411.24430173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17521
total energy-change (2. order) : 0.1411701E+01 (-0.5084583E-01)
number of electron 674.0000010 magnetization 30.5448064
augmentation part 200.2271082 magnetization 21.5678089
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.142011 electrons x Angstroem
Tr[quadrupol] -14322.675778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction -5.010098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66955E+00 rms(broyden)= 0.66953E+00
rms(prec ) = 0.70607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
6.8166 3.7059 2.0443 1.5678 1.5678 0.9916 0.9916 0.7887 0.6463 0.6463
0.6242 0.6242 0.4677 0.1087 0.2749 0.2749 0.3089 0.3089 0.3048 0.2054
0.2022 0.2433 0.2292 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64164990
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404649.69668071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54446783
PAW double counting = 61758.06237000 -60134.94237666
entropy T*S EENTRO = -0.00822479
eigenvalues EBANDS = -2289.83063408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84095341 eV
energy without entropy = -409.83272862 energy(sigma->0) = -409.83821181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17285
total energy-change (2. order) : 0.2577774E+01 (-0.6351175E-01)
number of electron 674.0000010 magnetization 34.1160392
augmentation part 200.3149282 magnetization 24.1032917
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.203157 electrons x Angstroem
Tr[quadrupol] -14322.913679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001207 eV
added-field ion interaction -7.167332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84575E+00 rms(broyden)= 0.84574E+00
rms(prec ) = 0.89348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
6.6583 4.8758 2.0179 1.6187 1.6187 1.0221 1.0221 0.6828 0.6828 0.7250
0.6327 0.6327 0.4592 0.2749 0.2749 0.3256 0.3256 0.3263 0.1087 0.2507
0.2439 0.2054 0.2022 0.1950 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48379792
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404662.93518298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.21307345
PAW double counting = 61843.93266087 -60221.48498397
entropy T*S EENTRO = -0.00925015
eigenvalues EBANDS = -2273.85176937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.26317911 eV
energy without entropy = -407.25392897 energy(sigma->0) = -407.26009573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17459
total energy-change (2. order) : 0.4641876E+01 (-0.1655262E+00)
number of electron 674.0000010 magnetization 30.3046757
augmentation part 200.4276127 magnetization 18.9568891
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.292694 electrons x Angstroem
Tr[quadrupol] -14323.237516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002506 eV
added-field ion interaction -8.579567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10503E+01 rms(broyden)= 0.10503E+01
rms(prec ) = 0.10959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
7.1516 3.8068 2.0637 1.5968 1.5968 1.0319 1.0319 0.7334 0.6696 0.6696
0.6301 0.6301 0.3035 0.4170 0.3636 0.3636 0.2749 0.2749 0.3273 0.1087
0.2548 0.2441 0.2054 0.2022 0.1954 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07026460
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404686.21865296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.28858530
PAW double counting = 61979.52150511 -60358.01936322
entropy T*S EENTRO = -0.00271994
eigenvalues EBANDS = -2247.64939713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62130312 eV
energy without entropy = -402.61858318 energy(sigma->0) = -402.62039648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16845
total energy-change (2. order) :-0.3589774E+01 (-0.1320871E+00)
number of electron 674.0000010 magnetization 22.4758232
augmentation part 200.3477724 magnetization 12.4141440
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.213702 electrons x Angstroem
Tr[quadrupol] -14322.840916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001336 eV
added-field ion interaction -6.901724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88101E+00 rms(broyden)= 0.88100E+00
rms(prec ) = 0.93681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
9.6380 2.1659 1.7059 1.7059 1.6717 1.6717 1.1431 1.1431 0.7149 0.7149
0.6866 0.5945 0.5945 0.5259 0.5259 0.3765 0.1087 0.2749 0.2749 0.3333
0.2917 0.2591 0.2438 0.2054 0.2021 0.1914 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74927796
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404658.52279345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.27307568
PAW double counting = 61865.22016344 -60243.15737614
entropy T*S EENTRO = -0.00939102
eigenvalues EBANDS = -2278.15250906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.21107747 eV
energy without entropy = -406.20168646 energy(sigma->0) = -406.20794713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17726
total energy-change (2. order) :-0.3879235E+01 (-0.2655341E+00)
number of electron 674.0000010 magnetization 16.7108760
augmentation part 200.3186518 magnetization 9.4178695
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.096685 electrons x Angstroem
Tr[quadrupol] -14321.665900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -3.411031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69941E+00 rms(broyden)= 0.69940E+00
rms(prec ) = 0.76893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
12.8936 1.7138 1.7138 2.1372 1.8672 1.8672 1.2058 1.2058 0.7901 0.7901
0.6745 0.5993 0.5993 0.5254 0.5254 0.4359 0.1087 0.2749 0.2749 0.3241
0.3241 0.2979 0.2542 0.2442 0.2054 0.2021 0.1908 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24103282
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404588.57945764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49848431
PAW double counting = 61703.41165651 -60081.26826877
entropy T*S EENTRO = -0.02028838
eigenvalues EBANDS = -2351.76194693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09031296 eV
energy without entropy = -410.07002458 energy(sigma->0) = -410.08355017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17080
total energy-change (2. order) :-0.1911960E+01 (-0.6111312E-01)
number of electron 674.0000010 magnetization 11.5151336
augmentation part 200.3100821 magnetization 7.4346559
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.035596 electrons x Angstroem
Tr[quadrupol] -14320.463663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -1.255813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61801E+00 rms(broyden)= 0.61799E+00
rms(prec ) = 0.65437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
15.6679 2.0354 2.0354 2.0531 1.6336 1.6336 1.1932 1.1932 0.8190 0.8190
0.6729 0.6022 0.6022 0.5681 0.5681 0.4618 0.2749 0.2749 0.3489 0.3298
0.3298 0.1087 0.2663 0.2554 0.2437 0.2054 0.2021 0.1911 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39648736
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404529.53097065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06454336
PAW double counting = 61645.23157558 -60023.63943164
entropy T*S EENTRO = -0.02494419
eigenvalues EBANDS = -2411.88800823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00227331 eV
energy without entropy = -411.97732911 energy(sigma->0) = -411.99395857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16526
total energy-change (2. order) :-0.1488033E+01 (-0.2268683E-01)
number of electron 674.0000010 magnetization 8.3826130
augmentation part 200.3357144 magnetization 6.5043456
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.046477 electrons x Angstroem
Tr[quadrupol] -14319.439755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.362360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51718E+00 rms(broyden)= 0.51716E+00
rms(prec ) = 0.54302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
16.7107 2.1076 2.1076 2.0183 1.5889 1.5889 1.1888 1.1888 0.8247 0.8247
0.6796 0.6079 0.6079 0.5768 0.5768 0.4610 0.2749 0.2749 0.3464 0.3300
0.3300 0.1087 0.2654 0.2586 0.2429 0.2057 0.2025 0.2037 0.1899 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01463481
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404483.81210127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10236081
PAW double counting = 61571.24548434 -59949.67172447
entropy T*S EENTRO = 0.00552923
eigenvalues EBANDS = -2459.76296516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49030659 eV
energy without entropy = -413.49583582 energy(sigma->0) = -413.49214967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14905
total energy-change (2. order) :-0.9137868E+00 (-0.7642474E-02)
number of electron 674.0000010 magnetization 8.3627512
augmentation part 200.3417972 magnetization 7.1231809
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.096416 electrons x Angstroem
Tr[quadrupol] -14318.906469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 2.538516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38519E+00 rms(broyden)= 0.38518E+00
rms(prec ) = 0.41174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
16.7013 2.1075 2.1075 2.0177 1.5894 1.5894 1.1892 1.1892 0.8241 0.8241
0.6799 0.6071 0.6071 0.5761 0.5761 0.4607 0.2749 0.2749 0.3468 0.3287
0.3287 0.2639 0.2590 0.2429 0.1087 0.2055 0.2020 0.1888 0.1983 0.0179
0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19058217
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404460.28577435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96766679
PAW double counting = 61520.01441821 -59898.23659454
entropy T*S EENTRO = 0.01669940
eigenvalues EBANDS = -2484.45956616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40409337 eV
energy without entropy = -414.42079277 energy(sigma->0) = -414.40965983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.2623268E+00 (-0.1093485E-03)
number of electron 674.0000010 magnetization 8.5320804
augmentation part 200.3400585 magnetization 7.2942045
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.096305 electrons x Angstroem
Tr[quadrupol] -14318.907420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 2.535597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38246E+00 rms(broyden)= 0.38246E+00
rms(prec ) = 0.40864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
16.5971 2.1000 2.1000 2.0212 1.6018 1.6018 1.1917 1.1917 0.8198 0.8198
0.6785 0.5992 0.5992 0.5716 0.5716 0.4591 0.2757 0.2757 0.2749 0.2749
0.3522 0.3293 0.3293 0.1087 0.2701 0.2558 0.2436 0.2054 0.2021 0.1917
0.1827 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18766389
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404460.33957157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70515275
PAW double counting = 61520.11932677 -59898.33754657
entropy T*S EENTRO = 0.01658898
eigenvalues EBANDS = -2484.40650949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66642012 eV
energy without entropy = -414.68300910 energy(sigma->0) = -414.67194978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.6941979E-01 (-0.9726353E-04)
number of electron 674.0000010 magnetization 7.2563047
augmentation part 200.3300294 magnetization 6.0090452
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.092264 electrons x Angstroem
Tr[quadrupol] -14318.947838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 1.603355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38652E+00 rms(broyden)= 0.38652E+00
rms(prec ) = 0.41174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
17.7636 2.1045 2.1045 2.0074 1.5959 1.5959 1.1862 1.1862 0.8862 0.8862
0.8201 0.8201 0.6143 0.6143 0.6532 0.5899 0.5899 0.4626 0.3705 0.3705
0.2749 0.2749 0.3343 0.1087 0.2897 0.2607 0.2448 0.2480 0.2054 0.2021
0.1909 0.1089 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25544356
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404462.56301398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65439065
PAW double counting = 61526.97510327 -59905.19547193
entropy T*S EENTRO = 0.01642710
eigenvalues EBANDS = -2481.26719369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73583991 eV
energy without entropy = -414.75226701 energy(sigma->0) = -414.74131561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16138
total energy-change (2. order) :-0.4238784E+00 (-0.2854146E-02)
number of electron 674.0000010 magnetization 4.1387525
augmentation part 200.3015059 magnetization 3.0744389
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.080968 electrons x Angstroem
Tr[quadrupol] -14318.713699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 1.165467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31477E+00 rms(broyden)= 0.31477E+00
rms(prec ) = 0.34343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
19.9529 2.1967 2.1967 1.7852 1.4450 1.4450 1.3876 1.3876 1.2020 1.2020
0.8031 0.8031 0.6557 0.6557 0.6480 0.5886 0.5886 0.4793 0.4157 0.4157
0.2749 0.2749 0.3465 0.1087 0.2983 0.2983 0.2562 0.2460 0.2428 0.2054
0.2021 0.1910 0.1089 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81761251
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404456.86125974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17505715
PAW double counting = 61557.88587191 -59936.24569901
entropy T*S EENTRO = 0.01660971
eigenvalues EBANDS = -2486.33638594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15971829 eV
energy without entropy = -415.17632800 energy(sigma->0) = -415.16525486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17591
total energy-change (2. order) :-0.4333934E+00 (-0.7216956E-02)
number of electron 674.0000010 magnetization 3.1464691
augmentation part 200.2596769 magnetization 2.5757189
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.076296 electrons x Angstroem
Tr[quadrupol] -14317.933660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 0.187666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17804E+00 rms(broyden)= 0.17804E+00
rms(prec ) = 0.20361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
20.5870 2.3532 2.3532 1.4363 1.4363 1.6779 1.4497 1.4497 1.1837 1.1837
0.7765 0.7765 0.7015 0.7015 0.6764 0.5574 0.5574 0.4500 0.4500 0.4422
0.4422 0.2749 0.2749 0.3305 0.3305 0.1087 0.2878 0.2569 0.2439 0.2439
0.2054 0.2021 0.1909 0.1089 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83983335
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404437.47901065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57179541
PAW double counting = 61588.38416599 -59966.86250833
entropy T*S EENTRO = 0.00626155
eigenvalues EBANDS = -2504.44212416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59311173 eV
energy without entropy = -415.59937328 energy(sigma->0) = -415.59519892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15597
total energy-change (2. order) :-0.2354439E+00 (-0.1851779E-02)
number of electron 674.0000010 magnetization 2.8486422
augmentation part 200.2228129 magnetization 2.4801621
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.098851 electrons x Angstroem
Tr[quadrupol] -14317.897348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction 4.077304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16152E+00 rms(broyden)= 0.16151E+00
rms(prec ) = 0.18708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
21.2884 2.4753 2.4753 1.4357 1.4357 1.7198 1.4953 1.4953 1.1357 1.1357
0.7899 0.7899 0.7546 0.7546 0.6781 0.5747 0.5747 0.5872 0.5872 0.4307
0.4307 0.2749 0.2749 0.3448 0.3332 0.1087 0.2942 0.2595 0.2444 0.2484
0.2054 0.2021 0.2210 0.1909 0.1089 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72935548
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404431.56644735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32334941
PAW double counting = 61604.04863617 -59982.49578717
entropy T*S EENTRO = 0.00320321
eigenvalues EBANDS = -2514.25934047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82855560 eV
energy without entropy = -415.83175881 energy(sigma->0) = -415.82962334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14184
total energy-change (2. order) :-0.2070735E+00 (-0.8009638E-03)
number of electron 674.0000010 magnetization 2.6991113
augmentation part 200.2090836 magnetization 2.3769813
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.111871 electrons x Angstroem
Tr[quadrupol] -14317.822935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction 6.617021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14883E+00 rms(broyden)= 0.14883E+00
rms(prec ) = 0.17268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
22.3183 2.5748 2.5748 1.4361 1.4361 1.7468 1.5563 1.5563 1.0897 1.0897
0.9438 0.9438 0.7639 0.7639 0.6039 0.6039 0.6377 0.6377 0.6308 0.4316
0.4316 0.3918 0.2749 0.2749 0.3332 0.1087 0.3065 0.2860 0.2567 0.2428
0.2450 0.2054 0.2021 0.1909 0.1089 0.1779 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26899249
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404428.45283428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13118674
PAW double counting = 61609.22983682 -59987.64448518
entropy T*S EENTRO = 0.00275271
eigenvalues EBANDS = -2519.95955354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03562911 eV
energy without entropy = -416.03838182 energy(sigma->0) = -416.03654668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14636
total energy-change (2. order) :-0.2649815E+00 (-0.1235415E-02)
number of electron 674.0000010 magnetization 2.2269323
augmentation part 200.1980287 magnetization 1.8981079
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.098128 electrons x Angstroem
Tr[quadrupol] -14317.529313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction 6.389690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10615E+00 rms(broyden)= 0.10615E+00
rms(prec ) = 0.11197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
23.3592 2.5108 2.5108 1.4365 1.4365 1.6307 1.5569 1.5569 1.3052 1.3052
1.0239 1.0239 0.7683 0.7683 0.6413 0.6413 0.6067 0.6067 0.6406 0.4495
0.4495 0.4313 0.3773 0.2749 0.2749 0.1087 0.3096 0.3096 0.2812 0.2563
0.2442 0.2427 0.2054 0.2021 0.1909 0.1089 0.1511 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04174636
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404423.62168916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88177369
PAW double counting = 61628.11601610 -60006.61142011
entropy T*S EENTRO = 0.00217552
eigenvalues EBANDS = -2524.49768814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30061062 eV
energy without entropy = -416.30278614 energy(sigma->0) = -416.30133580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13300
total energy-change (2. order) :-0.2725744E+00 (-0.6167063E-03)
number of electron 674.0000010 magnetization 1.8529476
augmentation part 200.2205913 magnetization 1.5849616
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.100716 electrons x Angstroem
Tr[quadrupol] -14317.179683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction 6.558238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76399E-01 rms(broyden)= 0.76398E-01
rms(prec ) = 0.77885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
23.5805 2.4211 2.4211 1.8012 1.8012 1.4358 1.4358 1.4573 1.4573 1.3731
1.0400 1.0400 0.7957 0.7957 0.6741 0.6741 0.6757 0.5878 0.5878 0.4925
0.4925 0.4047 0.4047 0.2749 0.2749 0.1087 0.3351 0.3243 0.2977 0.2694
0.2558 0.2445 0.2416 0.2054 0.2021 0.1909 0.1089 0.1510 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21027912
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404412.45016845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55936410
PAW double counting = 61626.37322818 -60004.95506528
entropy T*S EENTRO = 0.00130940
eigenvalues EBANDS = -2535.70060719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57318501 eV
energy without entropy = -416.57449440 energy(sigma->0) = -416.57362147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12981
total energy-change (2. order) :-0.1852649E+00 (-0.5773009E-03)
number of electron 674.0000010 magnetization 1.6516583
augmentation part 200.2400714 magnetization 1.4268127
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.111501 electrons x Angstroem
Tr[quadrupol] -14316.885262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 7.260479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60583E-01 rms(broyden)= 0.60582E-01
rms(prec ) = 0.62280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
23.4770 2.5537 2.5537 2.0033 2.0033 1.4357 1.4357 1.5323 1.5323 1.0962
1.0962 1.0437 0.8386 0.8386 0.7549 0.6990 0.6990 0.5881 0.5881 0.5669
0.5669 0.4179 0.4179 0.3853 0.2749 0.2749 0.1087 0.3280 0.3084 0.2965
0.2624 0.2546 0.2443 0.2409 0.2054 0.2021 0.1909 0.1089 0.1511 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.91245340
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404401.70775074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33630354
PAW double counting = 61616.44608542 -59995.02585518
entropy T*S EENTRO = 0.00091495
eigenvalues EBANDS = -2547.10907644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75844993 eV
energy without entropy = -416.75936488 energy(sigma->0) = -416.75875492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13198
total energy-change (2. order) :-0.9877927E-01 (-0.6894570E-03)
number of electron 674.0000010 magnetization 0.8358358
augmentation part 200.2328387 magnetization 0.6126450
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.108518 electrons x Angstroem
Tr[quadrupol] -14316.524158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 6.742471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57058E-01 rms(broyden)= 0.57057E-01
rms(prec ) = 0.58609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
23.7157 3.4145 2.3897 2.3897 1.4366 1.4366 1.5906 1.5906 1.5375 1.2660
1.2660 0.8964 0.8964 0.7498 0.7498 0.7129 0.7129 0.6960 0.5868 0.5868
0.6590 0.4783 0.4187 0.4187 0.2749 0.2749 0.1087 0.3473 0.3122 0.3122
0.2915 0.2604 0.2526 0.2444 0.2413 0.2054 0.2021 0.1909 0.1089 0.1511
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.39446374
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404393.21828019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25516773
PAW double counting = 61610.22494475 -59988.68192031
entropy T*S EENTRO = 0.00048784
eigenvalues EBANDS = -2555.22056789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85722920 eV
energy without entropy = -416.85771705 energy(sigma->0) = -416.85739182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13618
total energy-change (2. order) :-0.5135259E-02 (-0.8140250E-03)
number of electron 674.0000010 magnetization 0.3169633
augmentation part 200.2253967 magnetization 0.2419318
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.112614 electrons x Angstroem
Tr[quadrupol] -14316.100683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction 6.324977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50614E-01 rms(broyden)= 0.50613E-01
rms(prec ) = 0.53384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
23.8941 4.2772 2.3625 2.3625 1.4367 1.4367 1.4853 1.4853 1.5170 1.5170
1.3233 0.9660 0.9660 0.7664 0.7664 0.7947 0.7008 0.7008 0.5853 0.5853
0.6155 0.5100 0.4330 0.4330 0.3817 0.2749 0.2749 0.3374 0.1087 0.3043
0.3043 0.2859 0.2054 0.2021 0.2584 0.2497 0.2445 0.2406 0.1909 0.1089
0.1511 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97694392
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404380.99200914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22975289
PAW double counting = 61590.23441570 -59968.49874106
entropy T*S EENTRO = -0.00013509
eigenvalues EBANDS = -2567.20106681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86236446 eV
energy without entropy = -416.86222938 energy(sigma->0) = -416.86231943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12201
total energy-change (2. order) :-0.6180498E-01 (-0.4401650E-03)
number of electron 674.0000010 magnetization 0.0527706
augmentation part 200.2140333 magnetization 0.0803701
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.103997 electrons x Angstroem
Tr[quadrupol] -14315.840042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 5.220406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49129E-01 rms(broyden)= 0.49129E-01
rms(prec ) = 0.52818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
23.9499 4.7087 2.3508 2.3508 1.4367 1.4367 1.6716 1.6716 1.5007 1.5007
1.2947 1.0272 1.0272 0.7792 0.7792 0.7099 0.7099 0.6701 0.6701 0.5870
0.5870 0.5401 0.5401 0.4253 0.4253 0.3741 0.2749 0.2749 0.3224 0.3224
0.1087 0.2987 0.2791 0.2054 0.2021 0.2578 0.2491 0.2410 0.2443 0.1909
0.1089 0.1511 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87242764
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404374.74960281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16133653
PAW double counting = 61587.29458626 -59965.48519031
entropy T*S EENTRO = -0.00000699
eigenvalues EBANDS = -2572.40619488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92416945 eV
energy without entropy = -416.92416246 energy(sigma->0) = -416.92416712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11853
total energy-change (2. order) :-0.6929235E-01 (-0.3716793E-03)
number of electron 674.0000010 magnetization -0.2964229
augmentation part 200.2097886 magnetization -0.2263574
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.092339 electrons x Angstroem
Tr[quadrupol] -14315.681153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 4.359700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44042E-01 rms(broyden)= 0.44042E-01
rms(prec ) = 0.47173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
24.1583 5.9079 2.5109 2.1799 2.1799 1.4367 1.4367 1.5330 1.5330 1.5152
1.5152 1.1185 1.1185 0.8002 0.8002 0.7664 0.7664 0.6925 0.6925 0.5884
0.5884 0.6035 0.5153 0.4595 0.4128 0.4128 0.2749 0.2749 0.3485 0.1087
0.3226 0.3045 0.2978 0.2054 0.2021 0.2734 0.2576 0.2408 0.2446 0.2476
0.1909 0.1089 0.1511 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01178784
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404371.32136886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09589838
PAW double counting = 61590.21841473 -59968.40372377
entropy T*S EENTRO = 0.00019752
eigenvalues EBANDS = -2574.98314274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99346179 eV
energy without entropy = -416.99365932 energy(sigma->0) = -416.99352763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12910
total energy-change (2. order) :-0.1066568E+00 (-0.8768999E-03)
number of electron 674.0000010 magnetization -0.2891077
augmentation part 200.2089269 magnetization -0.1705447
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.074182 electrons x Angstroem
Tr[quadrupol] -14315.463031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 3.059795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38773E-01 rms(broyden)= 0.38773E-01
rms(prec ) = 0.40368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
24.8130 6.8739 2.4918 2.1111 1.7869 1.7869 1.3054 1.3054 1.3781 1.3781
0.8786 0.8786 0.7509 0.7509 0.6637 0.6637 0.5816 0.5816 0.4958 0.4958
0.3857 0.3857 0.1043 0.3961 0.1486 0.1544 0.1684 0.3492 0.3492 0.3156
0.3156 0.1912 0.2022 0.2041 0.2926 0.2699 0.2611 0.2459 0.2437 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71197218
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.68563424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99543985
PAW double counting = 61595.35243760 -59973.56693332
entropy T*S EENTRO = 0.00068861
eigenvalues EBANDS = -2578.29656438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10011859 eV
energy without entropy = -417.10080720 energy(sigma->0) = -417.10034813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12090
total energy-change (2. order) :-0.6035653E-01 (-0.3616887E-03)
number of electron 674.0000010 magnetization -0.5650088
augmentation part 200.2093614 magnetization -0.4627568
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.062067 electrons x Angstroem
Tr[quadrupol] -14315.414766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 2.374875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26554E-01 rms(broyden)= 0.26553E-01
rms(prec ) = 0.27364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
25.0781 7.6981 2.2645 2.2645 1.2912 1.2912 1.7740 1.7740 1.4296 1.4296
0.8618 0.8618 0.9000 0.8156 0.6633 0.6633 0.6030 0.6030 0.5494 0.5494
0.1043 0.3826 0.3826 0.4334 0.3949 0.1486 0.1546 0.1684 0.3560 0.1912
0.2022 0.2041 0.3196 0.3196 0.3072 0.2904 0.2683 0.2612 0.2457 0.2412
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02710047
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.26171850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93843876
PAW double counting = 61602.72775166 -59981.02044222
entropy T*S EENTRO = 0.00061521
eigenvalues EBANDS = -2577.96069562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16047512 eV
energy without entropy = -417.16109033 energy(sigma->0) = -417.16068019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.3001576E-01 (-0.2119829E-03)
number of electron 674.0000010 magnetization -0.1364247
augmentation part 200.2165663 magnetization 0.0207742
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.060770 electrons x Angstroem
Tr[quadrupol] -14315.337732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 2.143946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35053E-01 rms(broyden)= 0.35053E-01
rms(prec ) = 0.35785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
24.5229 9.1999 2.3950 2.3950 1.3061 1.3061 1.7494 1.7494 1.4447 1.4447
1.1399 0.8942 0.8942 0.6595 0.6595 0.7048 0.7048 0.5854 0.5854 0.5519
0.4884 0.1036 0.3718 0.3718 0.4084 0.1434 0.1546 0.1681 0.3742 0.3569
0.1910 0.2021 0.2049 0.3185 0.3185 0.3028 0.2856 0.2667 0.2622 0.2408
0.2469 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79617579
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404363.08730709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88277900
PAW double counting = 61596.88761721 -59975.20599862
entropy T*S EENTRO = 0.00078819
eigenvalues EBANDS = -2580.85302047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19049088 eV
energy without entropy = -417.19127907 energy(sigma->0) = -417.19075361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12027
total energy-change (2. order) :-0.5934672E-01 (-0.2910462E-03)
number of electron 674.0000010 magnetization -0.0519991
augmentation part 200.2122868 magnetization 0.0027361
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043170 electrons x Angstroem
Tr[quadrupol] -14315.370634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.394227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17631E-01 rms(broyden)= 0.17630E-01
rms(prec ) = 0.22072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
24.4358 9.6886 2.3504 2.3504 1.3241 1.3241 1.8960 1.4455 1.4455 1.4293
1.4293 0.9282 0.9282 0.8569 0.6577 0.6577 0.6500 0.6500 0.5991 0.5991
0.5309 0.1024 0.3677 0.3677 0.4214 0.4028 0.1410 0.1541 0.1679 0.3500
0.3500 0.1910 0.2020 0.2048 0.3210 0.3108 0.3033 0.2833 0.2662 0.2585
0.2408 0.2469 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04651027
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.23205856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85744161
PAW double counting = 61605.10272909 -59983.45815037
entropy T*S EENTRO = 0.00031858
eigenvalues EBANDS = -2576.95510332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24983759 eV
energy without entropy = -417.25015617 energy(sigma->0) = -417.24994378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.2860528E-01 (-0.7169781E-04)
number of electron 674.0000010 magnetization -0.1099011
augmentation part 200.2150729 magnetization -0.0820493
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.039289 electrons x Angstroem
Tr[quadrupol] -14315.360949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.151648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11397E-01 rms(broyden)= 0.11397E-01
rms(prec ) = 0.13764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
24.5852 10.0228 2.4777 2.4777 2.2521 1.3268 1.3268 1.5754 1.5754 1.4627
1.4627 0.9093 0.9093 0.8205 0.6611 0.6611 0.6974 0.6974 0.5561 0.5561
0.5440 0.1021 0.3818 0.3818 0.4358 0.4039 0.4039 0.3764 0.1480 0.1506
0.1682 0.3497 0.1911 0.2020 0.2020 0.3152 0.3152 0.3050 0.2843 0.2658
0.2579 0.2409 0.2472 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80394036
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.20604400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83271105
PAW double counting = 61604.93674892 -59983.29815397
entropy T*S EENTRO = 0.00026228
eigenvalues EBANDS = -2576.73638263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27844287 eV
energy without entropy = -417.27870516 energy(sigma->0) = -417.27853030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) :-0.3207801E-01 (-0.7972632E-04)
number of electron 674.0000010 magnetization -0.0229941
augmentation part 200.2210900 magnetization 0.0090815
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.037479 electrons x Angstroem
Tr[quadrupol] -14315.332313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 0.986787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89671E-02 rms(broyden)= 0.89668E-02
rms(prec ) = 0.93412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
14.1416 10.4103 2.5170 2.1639 2.1639 1.2177 1.2177 1.5360 1.5360 1.0383
1.0383 0.8641 0.8641 0.8382 0.6708 0.6708 0.5883 0.5883 0.4916 0.0996
0.4050 0.4050 0.1509 0.1509 0.1683 0.3564 0.3564 0.3192 0.3192 0.3329
0.1913 0.3081 0.2038 0.2897 0.2699 0.2410 0.2410 0.2580 0.2580 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63908392
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404365.10615379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79284390
PAW double counting = 61601.24111491 -59979.60238263
entropy T*S EENTRO = 0.00033088
eigenvalues EBANDS = -2577.66383317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31052088 eV
energy without entropy = -417.31085176 energy(sigma->0) = -417.31063117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11091
total energy-change (2. order) :-0.2376128E-01 (-0.4824562E-04)
number of electron 674.0000010 magnetization 0.0604792
augmentation part 200.2210274 magnetization 0.0711220
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.030834 electrons x Angstroem
Tr[quadrupol] -14315.351236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.719825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58424E-02 rms(broyden)= 0.58421E-02
rms(prec ) = 0.62379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
14.0164 11.0822 2.7004 2.2759 2.2759 1.2139 1.2139 1.5266 1.5266 1.0547
1.0547 0.8757 0.8757 0.8417 0.6356 0.6356 0.6187 0.6187 0.6274 0.0996
0.4468 0.4209 0.4209 0.1406 0.1503 0.1679 0.3226 0.3226 0.3483 0.3483
0.1910 0.2039 0.3083 0.3083 0.2873 0.2387 0.2387 0.2504 0.2504 0.2639
0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37213503
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.33291012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77841189
PAW double counting = 61602.78104466 -59981.14682523
entropy T*S EENTRO = 0.00032116
eigenvalues EBANDS = -2576.17493467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33428216 eV
energy without entropy = -417.33460332 energy(sigma->0) = -417.33438921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.9861847E-02 (-0.1962383E-04)
number of electron 674.0000010 magnetization 0.0309345
augmentation part 200.2196469 magnetization 0.0227892
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.026671 electrons x Angstroem
Tr[quadrupol] -14315.355728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.463482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61193E-02 rms(broyden)= 0.61191E-02
rms(prec ) = 0.69049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
14.6767 11.3341 3.2035 2.2730 2.2730 1.1961 1.1961 1.5286 1.5286 1.1389
1.1389 0.8729 0.8729 0.8038 0.8038 0.7124 0.7124 0.6028 0.6028 0.4631
0.0990 0.4153 0.4153 0.1318 0.1514 0.1678 0.3279 0.3279 0.3631 0.3466
0.1910 0.2040 0.3127 0.3127 0.3001 0.2873 0.2667 0.2383 0.2391 0.2547
0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11579939
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404367.16139973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77551540
PAW double counting = 61604.52073375 -59982.88974177
entropy T*S EENTRO = 0.00033596
eigenvalues EBANDS = -2575.09386212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34414401 eV
energy without entropy = -417.34447997 energy(sigma->0) = -417.34425599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8955
total energy-change (2. order) :-0.6112883E-02 (-0.9895449E-05)
number of electron 674.0000010 magnetization -0.0122264
augmentation part 200.2204351 magnetization -0.0151983
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.024414 electrons x Angstroem
Tr[quadrupol] -14315.393819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.298384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44307E-02 rms(broyden)= 0.44306E-02
rms(prec ) = 0.52331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
15.8159 11.4734 3.3406 2.2613 2.2613 1.1836 1.1836 1.5314 1.5314 1.2639
1.2639 0.8712 0.8712 0.8882 0.8882 0.6518 0.6518 0.6389 0.6389 0.5930
0.4532 0.0992 0.4117 0.4117 0.1383 0.1507 0.1680 0.3631 0.3228 0.3228
0.1911 0.2038 0.3188 0.3188 0.3097 0.2967 0.2287 0.2795 0.2667 0.2577
0.2406 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95070417
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404367.06358332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76715929
PAW double counting = 61604.04193771 -59982.41223552
entropy T*S EENTRO = 0.00037097
eigenvalues EBANDS = -2576.02308531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35025689 eV
energy without entropy = -417.35062786 energy(sigma->0) = -417.35038055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8502
total energy-change (2. order) :-0.2994439E-02 (-0.5526989E-05)
number of electron 674.0000010 magnetization 0.0013489
augmentation part 200.2211756 magnetization 0.0069370
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.023234 electrons x Angstroem
Tr[quadrupol] -14315.404826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.651554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33708E-02 rms(broyden)= 0.33706E-02
rms(prec ) = 0.41526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
15.7816 11.7695 3.5939 2.2097 2.2097 1.8430 1.1790 1.1790 1.5218 1.5218
1.1159 1.1159 0.8845 0.8845 0.7550 0.7550 0.7130 0.7130 0.6036 0.6036
0.4951 0.0988 0.4291 0.4291 0.1406 0.1501 0.1681 0.3643 0.3643 0.3176
0.3176 0.1910 0.2038 0.3158 0.3158 0.2936 0.2936 0.2310 0.2786 0.2667
0.2585 0.2402 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30387562
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.71500703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76022530
PAW double counting = 61603.34234303 -59981.71271952
entropy T*S EENTRO = 0.00039269
eigenvalues EBANDS = -2576.72083653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35325133 eV
energy without entropy = -417.35364402 energy(sigma->0) = -417.35338222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8278
total energy-change (2. order) :-0.2413899E-02 (-0.5104145E-05)
number of electron 674.0000010 magnetization -0.0067918
augmentation part 200.2210879 magnetization -0.0052100
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.022011 electrons x Angstroem
Tr[quadrupol] -14315.408390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.695941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25712E-02 rms(broyden)= 0.25710E-02
rms(prec ) = 0.26495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
10.1118 10.1118 4.0526 1.2783 1.2783 2.0614 2.0614 1.8324 1.1920 1.1920
1.1394 0.9316 0.9316 0.7713 0.6828 0.6828 0.5876 0.5876 0.5224 0.4684
0.0974 0.1273 0.1498 0.3966 0.3782 0.1680 0.1908 0.3374 0.3125 0.3125
0.3199 0.3057 0.2750 0.2750 0.2775 0.2663 0.2384 0.2384 0.2486 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34826500
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.82643799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75799223
PAW double counting = 61603.65881845 -59982.03020011
entropy T*S EENTRO = 0.00038375
eigenvalues EBANDS = -2576.65296167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35566523 eV
energy without entropy = -417.35604898 energy(sigma->0) = -417.35579314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7256
total energy-change (2. order) :-0.5226434E-03 (-0.2046495E-05)
number of electron 674.0000010 magnetization -0.0127028
augmentation part 200.2214778 magnetization -0.0094617
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.021797 electrons x Angstroem
Tr[quadrupol] -14315.407909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.744533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19553E-02 rms(broyden)= 0.19551E-02
rms(prec ) = 0.20413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
10.2633 10.2633 4.1841 2.2644 1.9588 1.9588 1.2969 1.2969 1.2224 1.2224
1.1401 0.9259 0.9259 0.7800 0.6819 0.6819 0.5917 0.5917 0.5358 0.0976
0.4643 0.1273 0.1498 0.3910 0.3910 0.1680 0.1908 0.3209 0.3209 0.3444
0.3385 0.3069 0.2966 0.2396 0.2396 0.2403 0.2494 0.2566 0.2705 0.2715
0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39685710
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.73023941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75565881
PAW double counting = 61603.18932009 -59981.56024561
entropy T*S EENTRO = 0.00039530
eigenvalues EBANDS = -2576.79640927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35618787 eV
energy without entropy = -417.35658317 energy(sigma->0) = -417.35631964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6586
total energy-change (2. order) :-0.3511116E-03 (-0.7473215E-06)
number of electron 674.0000010 magnetization -0.0162917
augmentation part 200.2213657 magnetization -0.0116673
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.021804 electrons x Angstroem
Tr[quadrupol] -14315.403610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.745079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14673E-02 rms(broyden)= 0.14670E-02
rms(prec ) = 0.15242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
10.3208 10.3208 4.2218 2.3343 1.9797 1.9797 1.3051 1.3051 1.2877 1.2877
1.1250 0.9225 0.9225 0.7638 0.7638 0.6065 0.6065 0.6515 0.5750 0.4996
0.0974 0.1237 0.4272 0.4272 0.1498 0.1680 0.3673 0.1908 0.3225 0.3225
0.3376 0.3076 0.3076 0.2418 0.2418 0.2771 0.2679 0.2679 0.2409 0.2586
0.2529 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39740294
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.66091623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75461086
PAW double counting = 61603.07968325 -59981.44976136
entropy T*S EENTRO = 0.00038833
eigenvalues EBANDS = -2576.86642189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35653898 eV
energy without entropy = -417.35692732 energy(sigma->0) = -417.35666843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5511
total energy-change (2. order) :-0.1725430E-03 (-0.2730780E-06)
number of electron 674.0000010 magnetization -0.0150871
augmentation part 200.2214496 magnetization -0.0096602
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.021804 electrons x Angstroem
Tr[quadrupol] -14315.399367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.745076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13189E-02 rms(broyden)= 0.13185E-02
rms(prec ) = 0.13486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
10.3512 10.3512 4.2015 2.3843 2.0383 2.0383 1.2986 1.2986 1.2893 1.2893
1.1220 0.9619 0.9619 0.7857 0.7857 0.6469 0.6469 0.6339 0.6339 0.5519
0.0926 0.1038 0.4214 0.4214 0.1502 0.1678 0.3775 0.3775 0.3258 0.3258
0.1907 0.3313 0.2053 0.3169 0.3045 0.2821 0.2760 0.2659 0.2622 0.2435
0.2435 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39739971
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.59004261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75384071
PAW double counting = 61602.92699127 -59981.29654629
entropy T*S EENTRO = 0.00038419
eigenvalues EBANDS = -2576.93721361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35671153 eV
energy without entropy = -417.35709571 energy(sigma->0) = -417.35683959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5455
total energy-change (2. order) :-0.2783997E-03 (-0.2098351E-06)
number of electron 674.0000010 magnetization -0.0073726
augmentation part 200.2213716 magnetization -0.0023341
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.021839 electrons x Angstroem
Tr[quadrupol] -14315.393101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.747869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11237E-02 rms(broyden)= 0.11233E-02
rms(prec ) = 0.11963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
10.3373 10.3373 4.4621 2.3936 2.1448 2.1448 1.3264 1.3264 0.9533 0.9533
1.0727 1.0727 1.0989 1.0467 1.0467 0.7157 0.7157 0.6496 0.6496 0.5475
0.5475 0.0933 0.1124 0.4391 0.4273 0.1501 0.3772 0.3421 0.3421 0.1680
0.1907 0.1973 0.3360 0.3321 0.3057 0.3057 0.2813 0.2758 0.2433 0.2433
0.2634 0.2493 0.2434 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40019231
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.52099713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75314854
PAW double counting = 61602.83611713 -59981.20481586
entropy T*S EENTRO = 0.00038042
eigenvalues EBANDS = -2577.00949045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35698992 eV
energy without entropy = -417.35737035 energy(sigma->0) = -417.35711673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4602
total energy-change (2. order) :-0.1188355E-03 (-0.2299927E-06)
number of electron 674.0000010 magnetization -0.0073992
augmentation part 200.2212525 magnetization -0.0043632
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.021923 electrons x Angstroem
Tr[quadrupol] -14315.381909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.623755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72995E-03 rms(broyden)= 0.72935E-03
rms(prec ) = 0.74936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
10.8215 5.0169 2.8866 1.4294 1.4294 2.0631 2.0631 1.2924 1.2924 1.1847
1.1847 0.8610 0.8610 0.7582 0.6566 0.6566 0.6891 0.5577 0.5385 0.4888
0.4888 0.0990 0.1365 0.4041 0.1522 0.3603 0.3603 0.3568 0.1688 0.1875
0.1916 0.3179 0.3114 0.2984 0.2818 0.2674 0.2432 0.2432 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27607818
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.52897947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75318995
PAW double counting = 61602.83639549 -59981.20438571
entropy T*S EENTRO = 0.00037822
eigenvalues EBANDS = -2576.87826053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35710876 eV
energy without entropy = -417.35748698 energy(sigma->0) = -417.35723483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4811
total energy-change (2. order) :-0.7578546E-04 (-0.1681884E-06)
number of electron 674.0000010 magnetization -0.0062783
augmentation part 200.2213162 magnetization -0.0033641
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.022029 electrons x Angstroem
Tr[quadrupol] -14315.374205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.565892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58459E-03 rms(broyden)= 0.58384E-03
rms(prec ) = 0.59782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
10.8086 5.0739 2.8899 1.4111 1.4111 2.1415 2.1415 1.3452 1.3452 1.1689
1.1689 0.9267 0.9267 0.6855 0.6855 0.7116 0.7116 0.5513 0.5513 0.5380
0.5380 0.0993 0.4519 0.1336 0.3730 0.3730 0.3793 0.1522 0.1689 0.1823
0.1912 0.3323 0.3202 0.3017 0.2955 0.2811 0.2672 0.2489 0.2489 0.2417
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21821574
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.48787350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75272675
PAW double counting = 61602.69621659 -59981.06342134
entropy T*S EENTRO = 0.00037981
eigenvalues EBANDS = -2576.86190370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35718455 eV
energy without entropy = -417.35756436 energy(sigma->0) = -417.35731115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.7693357E-04 (-0.3711911E-07)
number of electron 674.0000010 magnetization -0.0036864
augmentation part 200.2212344 magnetization -0.0009836
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.022039 electrons x Angstroem
Tr[quadrupol] -14315.367849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.500820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52607E-03 rms(broyden)= 0.52525E-03
rms(prec ) = 0.53982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
10.7850 5.5588 2.8620 2.1522 2.1522 1.4203 1.4203 1.3795 1.2306 1.2306
1.2396 0.9798 0.9798 0.7718 0.7718 0.6741 0.6045 0.6045 0.6178 0.6178
0.5220 0.1002 0.1118 0.4329 0.4329 0.1499 0.3817 0.3817 0.1678 0.1842
0.1911 0.3399 0.3201 0.2399 0.2399 0.2470 0.2511 0.2667 0.2667 0.3012
0.2956 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15314328
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.47858780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75265563
PAW double counting = 61602.67431893 -59981.04100518
entropy T*S EENTRO = 0.00037743
eigenvalues EBANDS = -2576.80663887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35726148 eV
energy without entropy = -417.35763891 energy(sigma->0) = -417.35738729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4135
total energy-change (2. order) :-0.9676561E-04 (-0.7200396E-07)
number of electron 674.0000010 magnetization -0.0043332
augmentation part 200.2210527 magnetization -0.0022160
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.021951 electrons x Angstroem
Tr[quadrupol] -14315.360525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.429375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46082E-03 rms(broyden)= 0.45988E-03
rms(prec ) = 0.49884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
10.8143 5.6175 2.8403 2.4727 1.4170 1.4170 2.1202 1.4341 1.4341 1.2059
1.2059 0.9928 0.9928 0.7869 0.7869 0.7211 0.7211 0.6133 0.6133 0.6040
0.5218 0.4623 0.4623 0.1072 0.1072 0.3871 0.3871 0.3786 0.1509 0.1681
0.3434 0.1842 0.1911 0.2077 0.3136 0.3028 0.2969 0.2819 0.2660 0.2433
0.2433 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08169858
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.48246061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75270221
PAW double counting = 61602.69703062 -59981.06315318
entropy T*S EENTRO = 0.00037984
eigenvalues EBANDS = -2576.73203082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35735824 eV
energy without entropy = -417.35773809 energy(sigma->0) = -417.35748486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4369
total energy-change (2. order) :-0.1514130E-03 (-0.7369455E-07)
number of electron 674.0000010 magnetization -0.0056068
augmentation part 200.2209607 magnetization -0.0034782
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.022796 electrons x Angstroem
Tr[quadrupol] -14315.307930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.532168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76272E-03 rms(broyden)= 0.76213E-03
rms(prec ) = 0.96618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
11.0794 5.6279 2.9231 2.6272 1.4776 1.4776 1.9657 1.9657 1.3695 1.3149
0.9565 0.9565 1.1086 1.1086 0.8879 0.6796 0.6796 0.6411 0.6411 0.5961
0.5961 0.0691 0.5118 0.1056 0.4458 0.4458 0.3936 0.3936 0.1523 0.3602
0.1677 0.3365 0.1844 0.1906 0.2044 0.2947 0.3033 0.3092 0.2808 0.2659
0.2425 0.2425 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18449058
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.44265754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75239958
PAW double counting = 61602.66794380 -59981.03366078
entropy T*S EENTRO = 0.00038299
eigenvalues EBANDS = -2575.87488341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35750966 eV
energy without entropy = -417.35789265 energy(sigma->0) = -417.35763732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3721
total energy-change (2. order) :-0.1193148E-03 (-0.5408988E-07)
number of electron 674.0000010 magnetization 0.0071888
augmentation part 200.2208868 magnetization 0.0095380
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.022676 electrons x Angstroem
Tr[quadrupol] -14315.284333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.123431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61659E-03 rms(broyden)= 0.61588E-03
rms(prec ) = 0.62626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
9.3972 3.6205 3.3633 2.1589 1.8882 1.8882 1.4938 1.2427 0.9606 0.9606
1.0328 1.0328 0.9209 0.5511 0.5511 0.7124 0.6806 0.6806 0.6222 0.0347
0.5237 0.4712 0.3891 0.3742 0.3742 0.1493 0.1674 0.3389 0.1892 0.2012
0.3074 0.3016 0.2920 0.2788 0.2295 0.2374 0.2653 0.2481 0.2481 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77575412
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.40943680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75217605
PAW double counting = 61602.66038986 -59981.02601390
entropy T*S EENTRO = 0.00038148
eigenvalues EBANDS = -2575.49935489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35762897 eV
energy without entropy = -417.35801045 energy(sigma->0) = -417.35775613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5249
total energy-change (2. order) :-0.1747336E-05 (-0.1001390E-06)
number of electron 674.0000010 magnetization 0.0071888
augmentation part 200.2208868 magnetization 0.0095380
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.022296 electrons x Angstroem
Tr[quadrupol] -14315.274890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.078206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57411746
Ewald energy TEWEN = 354492.43784180
-Hartree energ DENC = -404366.46773685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75286812
PAW double counting = 61602.84326655 -59981.20973327
entropy T*S EENTRO = 0.00037687
eigenvalues EBANDS = -2575.23926471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35763072 eV
energy without entropy = -417.35800759 energy(sigma->0) = -417.35775634
--------------------------------------------------------------------------------------------------------
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 -73.9248 2 -73.9146 3 -73.9224 4 -73.9355 5 -73.9221
6 -73.9241 7 -73.9230 8 -73.9189 9 -73.9432 10 -73.9156
11 -73.9269 12 -73.9161 13 -73.9341 14 -73.9332 15 -73.9299
16 -73.9182 17 -74.4419 18 -74.4529 19 -74.4281 20 -74.4372
21 -74.4400 22 -74.4442 23 -74.4323 24 -74.4510 25 -74.4357
26 -74.4375 27 -74.4473 28 -74.4421 29 -74.4518 30 -74.4515
31 -74.4514 32 -74.4418 33 -74.4521 34 -74.4386 35 -74.4613
36 -74.4436 37 -74.4422 38 -74.4289 39 -74.4404 40 -74.4478
41 -74.4308 42 -74.4317 43 -74.4400 44 -74.4294 45 -74.4242
46 -74.4404 47 -74.4753 48 -74.4330 49 -73.9206 50 -73.9274
51 -73.9690 52 -73.9412 53 -74.0685 54 -73.8863 55 -73.9405
56 -73.9359 57 -73.9414 58 -73.9222 59 -73.9308 60 -73.9134
61 -73.9340 62 -73.9667 63 -73.8927 64 -73.9311 65 -39.8928
66 -39.5168 67 -39.7185 68 -40.2876 69 -76.4799 70 -76.6450
71 -76.6226 72 -75.8884 73 -94.8808
E-fermi : -0.2763 XC(G=0): -5.1028 alpha+bet : -5.3839
Fermi energy: -0.2762769907
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2630 1.00000
2 -21.1408 1.00000
3 -20.6516 1.00000
4 -20.3528 1.00000
5 -12.2424 1.00000
6 -9.8719 1.00000
7 -9.4152 1.00000
8 -8.9426 1.00000
9 -8.5144 1.00000
10 -8.0386 1.00000
11 -8.0327 1.00000
12 -8.0316 1.00000
13 -8.0296 1.00000
14 -8.0274 1.00000
15 -8.0218 1.00000
16 -7.4508 1.00000
17 -7.3549 1.00000
18 -7.2284 1.00000
19 -7.1047 1.00000
20 -7.1025 1.00000
21 -7.0967 1.00000
22 -6.9903 1.00000
23 -6.9597 1.00000
24 -6.9576 1.00000
25 -6.9532 1.00000
26 -6.9437 1.00000
27 -6.9395 1.00000
28 -6.9380 1.00000
29 -6.9360 1.00000
30 -6.9257 1.00000
31 -6.8438 1.00000
32 -6.5000 1.00000
33 -6.4968 1.00000
34 -6.4958 1.00000
35 -6.3169 1.00000
36 -6.2004 1.00000
37 -6.1993 1.00000
38 -6.1964 1.00000
39 -6.1921 1.00000
40 -6.1912 1.00000
41 -6.1899 1.00000
42 -6.1872 1.00000
43 -6.1857 1.00000
44 -6.1840 1.00000
45 -6.1826 1.00000
46 -6.1806 1.00000
47 -6.1758 1.00000
48 -6.1733 1.00000
49 -6.1700 1.00000
50 -6.1114 1.00000
51 -6.0931 1.00000
52 -6.0899 1.00000
53 -6.0415 1.00000
54 -6.0332 1.00000
55 -6.0300 1.00000
56 -6.0235 1.00000
57 -6.0206 1.00000
58 -6.0173 1.00000
59 -5.9716 1.00000
60 -5.8510 1.00000
61 -5.8392 1.00000
62 -5.8338 1.00000
63 -5.8318 1.00000
64 -5.8192 1.00000
65 -5.7381 1.00000
66 -5.7102 1.00000
67 -5.7081 1.00000
68 -5.7051 1.00000
69 -5.6982 1.00000
70 -5.6966 1.00000
71 -5.6833 1.00000
72 -5.5899 1.00000
73 -5.3663 1.00000
74 -5.3594 1.00000
75 -5.3564 1.00000
76 -5.3540 1.00000
77 -5.3520 1.00000
78 -5.3435 1.00000
79 -5.2734 1.00000
80 -5.2602 1.00000
81 -5.2473 1.00000
82 -5.2072 1.00000
83 -5.2016 1.00000
84 -5.1941 1.00000
85 -5.1931 1.00000
86 -5.1881 1.00000
87 -5.1841 1.00000
88 -5.1598 1.00000
89 -5.1546 1.00000
90 -5.1533 1.00000
91 -5.1497 1.00000
92 -5.1475 1.00000
93 -5.1426 1.00000
94 -4.8055 1.00000
95 -4.7624 1.00000
96 -4.7568 1.00000
97 -4.7431 1.00000
98 -4.7390 1.00000
99 -4.7339 1.00000
100 -4.7234 1.00000
101 -4.6973 1.00000
102 -4.6933 1.00000
103 -4.6915 1.00000
104 -4.6879 1.00000
105 -4.6829 1.00000
106 -4.6819 1.00000
107 -4.6806 1.00000
108 -4.6777 1.00000
109 -4.6755 1.00000
110 -4.6723 1.00000
111 -4.6606 1.00000
112 -4.6365 1.00000
113 -4.5575 1.00000
114 -4.5558 1.00000
115 -4.5511 1.00000
116 -4.5495 1.00000
117 -4.5459 1.00000
118 -4.5399 1.00000
119 -4.2970 1.00000
120 -4.2714 1.00000
121 -4.2690 1.00000
122 -4.2622 1.00000
123 -4.2594 1.00000
124 -4.2528 1.00000
125 -4.2448 1.00000
126 -4.2435 1.00000
127 -4.2355 1.00000
128 -4.1863 1.00000
129 -4.1806 1.00000
130 -4.1625 1.00000
131 -4.1367 1.00000
132 -4.1187 1.00000
133 -4.1158 1.00000
134 -4.1018 1.00000
135 -4.0987 1.00000
136 -4.0960 1.00000
137 -4.0937 1.00000
138 -3.9742 1.00000
139 -3.9662 1.00000
140 -3.9634 1.00000
141 -3.9601 1.00000
142 -3.9556 1.00000
143 -3.9498 1.00000
144 -3.9407 1.00000
145 -3.9367 1.00000
146 -3.9327 1.00000
147 -3.8300 1.00000
148 -3.8244 1.00000
149 -3.8089 1.00000
150 -3.7337 1.00000
151 -3.7279 1.00000
152 -3.7263 1.00000
153 -3.7204 1.00000
154 -3.7129 1.00000
155 -3.6801 1.00000
156 -3.6381 1.00000
157 -3.6200 1.00000
158 -3.6196 1.00000
159 -3.5213 1.00000
160 -3.4821 1.00000
161 -3.4756 1.00000
162 -3.4695 1.00000
163 -3.4653 1.00000
164 -3.4639 1.00000
165 -3.4573 1.00000
166 -3.4048 1.00000
167 -3.3684 1.00000
168 -3.3677 1.00000
169 -3.3626 1.00000
170 -3.3558 1.00000
171 -3.3519 1.00000
172 -3.3450 1.00000
173 -3.3424 1.00000
174 -3.3109 1.00000
175 -3.3017 1.00000
176 -3.2958 1.00000
177 -3.2846 1.00000
178 -3.2800 1.00000
179 -3.2781 1.00000
180 -3.2765 1.00000
181 -3.2726 1.00000
182 -3.2707 1.00000
183 -3.2686 1.00000
184 -3.2631 1.00000
185 -3.2606 1.00000
186 -3.2585 1.00000
187 -3.2526 1.00000
188 -3.2493 1.00000
189 -3.2464 1.00000
190 -3.2433 1.00000
191 -3.2390 1.00000
192 -3.2353 1.00000
193 -3.2314 1.00000
194 -3.1787 1.00000
195 -3.1445 1.00000
196 -3.1388 1.00000
197 -3.1325 1.00000
198 -3.1272 1.00000
199 -3.1236 1.00000
200 -3.1066 1.00000
201 -3.0833 1.00000
202 -3.0753 1.00000
203 -3.0641 1.00000
204 -3.0569 1.00000
205 -3.0532 1.00000
206 -3.0385 1.00000
207 -3.0090 1.00000
208 -2.9854 1.00000
209 -2.9734 1.00000
210 -2.9668 1.00000
211 -2.9565 1.00000
212 -2.9510 1.00000
213 -2.9390 1.00000
214 -2.9365 1.00000
215 -2.9050 1.00000
216 -2.8098 1.00000
217 -2.5735 1.00000
218 -2.5687 1.00000
219 -2.5606 1.00000
220 -2.5588 1.00000
221 -2.5531 1.00000
222 -2.5496 1.00000
223 -2.5112 1.00000
224 -2.5071 1.00000
225 -2.5017 1.00000
226 -2.4990 1.00000
227 -2.4937 1.00000
228 -2.4903 1.00000
229 -2.4536 1.00000
230 -2.4439 1.00000
231 -2.4373 1.00000
232 -2.4306 1.00000
233 -2.3921 1.00000
234 -2.3707 1.00000
235 -2.3672 1.00000
236 -2.3005 1.00000
237 -2.2959 1.00000
238 -2.2929 1.00000
239 -2.2873 1.00000
240 -2.2841 1.00000
241 -2.2783 1.00000
242 -2.2758 1.00000
243 -2.2106 1.00000
244 -2.2046 1.00000
245 -2.2021 1.00000
246 -2.1929 1.00000
247 -2.1457 1.00000
248 -2.0863 1.00000
249 -1.9298 1.00000
250 -1.9145 1.00000
251 -1.9118 1.00000
252 -1.8995 1.00000
253 -1.8979 1.00000
254 -1.8965 1.00000
255 -1.8674 1.00000
256 -1.8377 1.00000
257 -1.8370 1.00000
258 -1.8301 1.00000
259 -1.8204 1.00000
260 -1.8178 1.00000
261 -1.8152 1.00000
262 -1.8139 1.00000
263 -1.7939 1.00000
264 -1.7890 1.00000
265 -1.7843 1.00000
266 -1.7831 1.00000
267 -1.7818 1.00000
268 -1.7735 1.00000
269 -1.6224 1.00000
270 -1.6171 1.00000
271 -1.6131 1.00000
272 -1.6062 1.00000
273 -1.5986 1.00000
274 -1.5934 1.00000
275 -1.5581 1.00000
276 -1.5474 1.00000
277 -1.5447 1.00000
278 -1.5402 1.00000
279 -1.5329 1.00000
280 -1.5137 1.00000
281 -1.5015 1.00000
282 -1.4931 1.00000
283 -1.4887 1.00000
284 -1.4805 1.00000
285 -1.4755 1.00000
286 -1.4632 1.00000
287 -1.4486 1.00000
288 -1.3544 1.00000
289 -1.3422 1.00000
290 -1.3364 1.00000
291 -1.3317 1.00000
292 -1.3250 1.00000
293 -1.3188 1.00000
294 -1.3098 1.00000
295 -1.2233 1.00000
296 -1.2190 1.00000
297 -1.2129 1.00000
298 -1.0499 1.00000
299 -1.0241 1.00000
300 -1.0146 1.00000
301 -0.8248 1.00000
302 -0.8132 1.00000
303 -0.8115 1.00000
304 -0.8076 1.00000
305 -0.8033 1.00000
306 -0.8021 1.00000
307 -0.7460 1.00000
308 -0.7406 1.00000
309 -0.6749 1.00000
310 -0.6281 1.00000
311 -0.6182 1.00000
312 -0.6117 1.00000
313 -0.6058 1.00000
314 -0.5921 1.00000
315 -0.5500 1.00000
316 -0.4959 1.00000
317 -0.4850 1.00000
318 -0.4513 1.00000
319 -0.4104 1.00049
320 -0.4078 1.00063
321 -0.4044 1.00087
322 -0.3092 0.94463
323 -0.2857 0.65570
324 -0.2526 0.14462
325 -0.2482 0.09767
326 -0.2430 0.05237
327 -0.2405 0.03511
328 -0.2389 0.02441
329 -0.2357 0.00682
330 -0.2312 -0.01163
331 -0.2289 -0.01873
332 -0.2213 -0.03260
333 -0.2199 -0.03383
334 -0.2151 -0.03546
335 -0.2044 -0.03030
336 -0.1743 -0.00703
337 -0.1725 -0.00622
338 -0.1669 -0.00415
339 -0.0416 -0.00000
340 -0.0234 -0.00000
341 -0.0082 -0.00000
342 -0.0059 -0.00000
343 0.0035 -0.00000
344 0.0068 -0.00000
345 0.0077 -0.00000
346 0.0121 -0.00000
347 0.0194 -0.00000
348 0.0236 -0.00000
349 0.0285 -0.00000
350 0.0296 -0.00000
351 0.0371 -0.00000
352 0.0414 -0.00000
353 0.1343 -0.00000
354 0.3054 -0.00000
355 0.3101 -0.00000
356 0.3138 -0.00000
357 0.3373 -0.00000
358 0.3374 -0.00000
359 0.3399 -0.00000
360 0.4108 -0.00000
361 0.6638 -0.00000
362 0.6853 -0.00000
363 0.7195 -0.00000
364 1.7900 0.00000
365 1.7926 0.00000
366 1.7952 0.00000
367 1.7957 0.00000
368 1.7967 0.00000
369 1.7981 0.00000
370 2.0033 0.00000
371 2.0405 0.00000
372 2.0947 0.00000
373 2.1066 0.00000
374 2.1112 0.00000
375 2.1225 0.00000
376 2.1325 0.00000
377 2.1599 0.00000
378 2.2340 0.00000
379 2.3103 0.00000
380 2.3213 0.00000
381 2.3283 0.00000
382 2.3323 0.00000
383 2.3387 0.00000
384 2.3968 0.00000
385 2.4556 0.00000
386 2.4638 0.00000
387 2.4846 0.00000
388 2.7952 0.00000
389 2.8032 0.00000
390 2.8169 0.00000
391 3.2702 0.00000
392 3.4063 0.00000
393 3.4278 0.00000
394 3.4462 0.00000
395 3.4747 0.00000
396 3.5120 0.00000
397 3.7134 0.00000
398 4.2420 0.00000
399 4.3876 0.00000
400 4.4280 0.00000
401 4.4366 0.00000
402 4.4683 0.00000
403 4.5294 0.00000
404 4.8187 0.00000
405 5.0145 0.00000
406 5.1845 0.00000
407 5.2452 0.00000
408 5.2626 0.00000
409 5.3060 0.00000
410 5.3319 0.00000
411 5.3424 0.00000
412 5.3816 0.00000
413 5.5444 0.00000
414 5.7001 0.00000
415 5.7325 0.00000
416 5.7680 0.00000
417 5.8268 0.00000
418 5.8492 0.00000
419 5.8689 0.00000
420 5.8869 0.00000
421 6.0675 0.00000
422 6.1567 0.00000
423 6.2339 0.00000
424 6.3162 0.00000
425 6.3543 0.00000
426 6.3785 0.00000
427 6.3866 0.00000
428 6.4029 0.00000
429 6.4942 0.00000
430 6.5649 0.00000
431 6.7211 0.00000
432 6.7491 0.00000
433 6.8017 0.00000
434 6.8204 0.00000
435 6.8481 0.00000
436 6.9733 0.00000
437 7.0217 0.00000
438 7.0472 0.00000
439 7.0984 0.00000
440 7.1165 0.00000
441 7.1720 0.00000
442 7.2118 0.00000
443 7.2712 0.00000
444 7.3060 0.00000
445 7.3272 0.00000
446 7.3667 0.00000
447 7.3992 0.00000
448 7.4372 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2629 1.00000
2 -21.1407 1.00000
3 -20.6515 1.00000
4 -20.3528 1.00000
5 -12.2423 1.00000
6 -9.6292 1.00000
7 -9.4144 1.00000
8 -8.9545 1.00000
9 -8.9349 1.00000
10 -8.3375 1.00000
11 -8.3348 1.00000
12 -8.2751 1.00000
13 -7.6434 1.00000
14 -7.4491 1.00000
15 -7.4441 1.00000
16 -7.3277 1.00000
17 -7.3118 1.00000
18 -7.1379 1.00000
19 -7.1198 1.00000
20 -7.1100 1.00000
21 -7.1019 1.00000
22 -7.0698 1.00000
23 -6.9325 1.00000
24 -6.9279 1.00000
25 -6.8764 1.00000
26 -6.8610 1.00000
27 -6.7734 1.00000
28 -6.7716 1.00000
29 -6.7373 1.00000
30 -6.7065 1.00000
31 -6.7042 1.00000
32 -6.6088 1.00000
33 -6.6026 1.00000
34 -6.5771 1.00000
35 -6.4970 1.00000
36 -6.4915 1.00000
37 -6.4833 1.00000
38 -6.3867 1.00000
39 -6.3740 1.00000
40 -6.3716 1.00000
41 -6.3485 1.00000
42 -6.3425 1.00000
43 -6.2694 1.00000
44 -6.2367 1.00000
45 -6.2273 1.00000
46 -6.2009 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.73677
E6 (eV) : -19.9561
E8 (eV) : -17.7807
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 389938.59917389560.24779************ -259.86223 -223.48258 -0.84782
Hartree400205.55252399892.87575************ -190.34612 -184.54475 23.70458
E(xc) -2991.21239 -2991.26794 -3009.26150 -0.27507 -0.18932 -0.11082
Local ************************808589.83221 435.31612 410.02911 -26.08560
n-local 307.16472 300.67755 240.95829 1.19799 2.80140 2.00273
augment 3337.01745 3339.00820 3449.10035 0.35640 -1.61109 -0.75242
Kinetic 9878.26939 9869.05403 10135.15848 13.78713 -1.80715 2.79494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71442 -39.64306 -26.81408 0.02322 0.01887 -0.01426
-------------------------------------------------------------------------------------
Total -65.83070 -67.16079 -6.20315 0.19745 1.21448 0.69132
in kB -34.10406 -34.79312 -3.21359 0.10229 0.62917 0.35815
external pressure = -24.04 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.591E-01 -.581E+00 0.288E+04 -.720E-01 0.591E+00 -.288E+04 0.124E-01 -.803E-02 -.107E+01 0.489E-03 0.164E-02 -.537E-02
-.350E-01 -.163E+01 0.107E+04 0.243E-01 0.166E+01 -.107E+04 0.154E-01 -.309E-01 -.352E+00 -.160E-02 -.105E-03 -.172E-01
-.214E+01 0.707E+00 0.107E+04 0.213E+01 -.674E+00 -.107E+04 0.263E-01 -.434E-01 -.445E+00 -.347E-02 0.444E-04 -.176E-01
-.235E+01 -.199E+01 0.107E+04 0.234E+01 0.205E+01 -.107E+04 0.963E-02 -.576E-01 -.351E+00 -.125E-02 -.285E-02 -.167E-01
0.331E+01 0.529E+00 0.108E+04 -.330E+01 -.488E+00 -.108E+04 0.264E-02 -.499E-01 -.306E+00 -.231E-02 0.156E-02 -.178E-01
-.529E+00 0.131E+01 0.106E+04 0.513E+00 -.132E+01 -.106E+04 0.182E-01 0.950E-02 -.366E+00 0.787E-03 -.263E-02 -.167E-01
0.241E+01 0.316E+01 0.108E+04 -.239E+01 -.318E+01 -.107E+04 -.199E-01 0.260E-01 -.337E+00 -.274E-05 -.641E-03 -.171E-01
0.100E+01 -.160E+01 0.107E+04 -.975E+00 0.160E+01 -.107E+04 -.335E-01 0.913E-02 -.362E+00 -.194E-02 -.329E-02 -.166E-01
0.158E+01 0.209E+01 0.107E+04 -.152E+01 -.211E+01 -.107E+04 -.475E-01 0.205E-01 -.402E+00 -.425E-02 -.229E-03 -.174E-01
-.311E+01 0.672E+00 0.107E+04 0.308E+01 -.608E+00 -.107E+04 0.119E-01 -.664E-01 -.434E+00 0.227E-02 0.125E-02 -.171E-01
-.212E+00 -.548E+01 0.106E+04 0.225E+00 0.551E+01 -.106E+04 -.194E-01 -.329E-01 -.355E+00 0.150E-02 -.467E-03 -.171E-01
0.178E+01 0.838E+00 0.108E+04 -.177E+01 -.837E+00 -.108E+04 -.241E-01 -.680E-02 -.333E+00 0.351E-02 0.263E-02 -.174E-01
0.248E+01 -.501E+01 0.107E+04 -.247E+01 0.502E+01 -.106E+04 -.130E-01 -.222E-01 -.360E+00 0.135E-02 0.189E-02 -.169E-01
-.254E+01 0.369E+01 0.107E+04 0.255E+01 -.369E+01 -.107E+04 -.170E-01 -.761E-02 -.386E+00 0.441E-03 0.132E-02 -.167E-01
-.668E+00 0.731E+00 0.106E+04 0.650E+00 -.751E+00 -.106E+04 0.185E-01 0.122E-01 -.420E+00 0.164E-02 0.448E-03 -.161E-01
-.108E+01 0.467E+01 0.107E+04 0.103E+01 -.467E+01 -.107E+04 0.361E-01 0.414E-03 -.417E+00 0.380E-02 0.965E-03 -.169E-01
0.435E+00 -.219E+01 0.105E+04 -.414E+00 0.207E+01 -.105E+04 -.231E-01 0.117E+00 -.526E+00 -.477E-03 0.383E-04 -.165E-01
0.950E+01 0.164E+02 -.735E+03 -.944E+01 -.164E+02 0.735E+03 -.662E-01 0.135E-01 0.354E+00 0.295E-02 0.105E-02 -.167E-01
0.150E+02 -.455E+01 -.730E+03 -.150E+02 0.454E+01 0.730E+03 0.149E-01 -.472E-03 0.396E+00 0.130E-02 0.241E-02 -.168E-01
0.835E+01 0.898E+01 -.750E+03 -.845E+01 -.897E+01 0.750E+03 0.121E+00 -.317E-03 0.483E+00 -.210E-02 -.856E-04 -.169E-01
0.109E+01 -.319E+01 -.759E+03 -.111E+01 0.315E+01 0.759E+03 0.415E-01 0.384E-01 0.442E+00 -.322E-02 0.110E-02 -.173E-01
0.343E+01 0.138E+02 -.773E+03 -.339E+01 -.138E+02 0.773E+03 -.369E-01 -.181E-01 0.399E+00 0.257E-02 -.623E-03 -.173E-01
-.470E+01 -.622E+01 -.775E+03 0.469E+01 0.620E+01 0.775E+03 0.924E-02 0.120E-01 0.426E+00 -.112E-02 -.196E-02 -.174E-01
0.254E+01 0.502E+01 -.775E+03 -.255E+01 -.503E+01 0.775E+03 -.561E-02 0.312E-02 0.414E+00 -.233E-03 -.289E-02 -.171E-01
0.667E+01 -.516E+01 -.769E+03 -.665E+01 0.523E+01 0.769E+03 -.232E-01 -.878E-01 0.393E+00 0.384E-03 0.132E-02 -.176E-01
-.161E+02 -.675E+01 -.750E+03 0.161E+02 0.670E+01 0.750E+03 -.211E-01 0.394E-01 0.393E+00 -.134E-02 -.199E-03 -.178E-01
-.714E+01 0.141E+02 -.745E+03 0.726E+01 -.141E+02 0.745E+03 -.141E+00 -.912E-02 0.476E+00 0.250E-02 0.127E-02 -.175E-01
-.101E+01 -.704E+01 -.726E+03 0.936E+00 0.705E+01 0.726E+03 0.573E-01 0.372E-02 0.266E+00 0.323E-02 0.138E-02 -.175E-01
-.108E+02 0.577E+01 -.773E+03 0.108E+02 -.580E+01 0.773E+03 0.503E-01 0.332E-01 0.358E+00 -.341E-02 0.315E-03 -.180E-01
-.619E+01 -.167E+02 -.758E+03 0.620E+01 0.167E+02 0.757E+03 -.132E-01 -.596E-01 0.405E+00 -.385E-03 -.275E-02 -.176E-01
-.209E+01 -.205E+01 -.781E+03 0.205E+01 0.205E+01 0.781E+03 0.331E-01 -.490E-02 0.421E+00 -.251E-02 -.178E-02 -.177E-01
0.481E+01 -.199E+02 -.785E+03 -.480E+01 0.196E+02 0.785E+03 -.118E-01 0.213E+00 0.273E-01 0.113E-02 0.687E-03 -.179E-01
-.352E+01 0.687E+01 -.779E+03 0.354E+01 -.685E+01 0.779E+03 -.345E-01 -.347E-01 0.408E+00 0.176E-03 0.743E-03 -.180E-01
0.161E+02 0.582E+02 -.244E+04 -.158E+02 -.586E+02 0.244E+04 -.344E+00 0.446E+00 0.737E+00 0.283E-02 0.197E-02 -.842E-02
0.289E+02 0.557E+02 -.260E+04 -.289E+02 -.559E+02 0.260E+04 -.400E-01 0.140E+00 0.981E+00 0.150E-02 -.351E-04 -.889E-02
0.681E+02 0.527E+02 -.249E+04 -.686E+02 -.536E+02 0.249E+04 0.494E+00 0.914E+00 0.198E+01 0.923E-03 0.175E-02 -.767E-02
-.763E+01 0.689E+02 -.258E+04 0.766E+01 -.689E+02 0.258E+04 -.474E-01 -.129E-01 0.779E+00 0.169E-02 0.149E-02 -.101E-01
0.265E+02 -.813E+02 -.244E+04 -.260E+02 0.822E+02 0.244E+04 -.530E+00 -.877E+00 0.266E+01 0.202E-02 0.337E-03 -.816E-02
0.147E+02 -.234E+02 -.262E+04 -.148E+02 0.236E+02 0.262E+04 0.869E-01 -.166E+00 0.916E+00 0.651E-03 0.372E-03 -.102E-01
0.508E+02 -.214E+02 -.256E+04 -.513E+02 0.216E+02 0.256E+04 0.490E+00 -.237E+00 0.130E+01 -.230E-03 0.660E-03 -.887E-02
0.769E+01 0.781E+01 -.263E+04 -.773E+01 -.775E+01 0.263E+04 0.372E-01 -.707E-01 0.983E+00 0.213E-03 -.944E-03 -.100E-01
0.883E+01 0.110E+02 -.263E+04 -.889E+01 -.111E+02 0.263E+04 0.619E-01 0.138E+00 0.973E+00 -.146E-02 -.112E-02 -.888E-02
-.104E+02 0.120E+02 -.261E+04 0.102E+02 -.120E+02 0.261E+04 0.167E+00 0.843E-03 0.972E+00 -.256E-02 0.826E-03 -.880E-02
-.308E+02 0.183E+02 -.262E+04 0.307E+02 -.183E+02 0.262E+04 0.173E-01 0.825E-03 0.941E+00 -.174E-02 0.387E-03 -.101E-01
-.797E+02 0.240E+02 -.253E+04 0.797E+02 -.242E+02 0.253E+04 -.144E-01 0.100E+00 0.425E+00 -.127E-02 0.117E-02 -.954E-02
-.168E+02 -.307E+02 -.262E+04 0.168E+02 0.307E+02 0.262E+04 -.360E-01 -.882E-02 0.102E+01 -.932E-03 -.318E-02 -.979E-02
-.422E+02 -.760E+02 -.246E+04 0.424E+02 0.758E+02 0.246E+04 -.290E+00 0.649E-01 0.560E+00 0.527E-03 -.103E-02 -.968E-02
-.509E+01 -.575E+02 -.261E+04 0.520E+01 0.578E+02 0.261E+04 -.110E+00 -.240E+00 0.103E+01 0.602E-04 -.192E-02 -.991E-02
-.450E+02 -.288E+02 -.260E+04 0.450E+02 0.288E+02 0.260E+04 0.217E-01 -.263E-01 0.101E+01 -.235E-02 -.761E-03 -.979E-02
-.998E+01 0.270E+02 -.219E+03 0.962E+01 -.273E+02 0.213E+03 0.680E+00 -.286E+00 0.673E+01 0.815E-05 0.116E-03 0.391E-03
-.198E+02 0.355E+01 -.234E+03 0.202E+02 -.497E+01 0.229E+03 -.580E+00 0.143E+01 0.567E+01 0.147E-04 -.187E-04 0.179E-03
-.127E+02 0.446E+02 -.321E+03 0.178E+02 -.497E+02 0.326E+03 -.482E+01 0.491E+01 -.412E+01 0.152E-03 0.489E-05 0.517E-03
0.257E+02 -.855E+02 -.346E+03 -.264E+02 0.925E+02 0.350E+03 0.595E+00 -.702E+01 -.427E+01 0.684E-04 0.614E-04 0.545E-03
-.113E+03 -.243E+03 -.169E+04 0.116E+03 0.278E+03 0.169E+04 -.338E+01 -.347E+02 -.546E+01 0.155E-04 -.190E-03 0.254E-02
0.157E+03 -.233E+02 -.181E+04 -.180E+03 0.105E+02 0.178E+04 0.223E+02 0.135E+02 0.320E+02 0.552E-03 0.407E-04 0.289E-02
-.182E+03 0.247E+03 -.169E+04 0.204E+03 -.276E+03 0.172E+04 -.216E+02 0.289E+02 -.231E+02 -.355E-04 0.406E-03 0.306E-02
0.273E+03 0.850E+02 -.170E+04 -.322E+03 -.945E+02 0.170E+04 0.474E+02 0.906E+01 -.442E+01 0.361E-03 0.243E-03 0.325E-02
-.144E+03 -.582E+02 -.181E+04 0.145E+03 0.632E+02 0.183E+04 0.409E+00 -.483E+01 -.178E+02 0.710E-04 0.145E-03 0.310E-02
-----------------------------------------------------------------------------------------------
-.408E+02 -.108E+02 0.149E+02 0.284E-13 0.227E-12 -.125E-10 0.408E+02 0.108E+02 -.142E+02 0.103E-02 0.701E-03 -.743E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99602 6.36430 0.02579 0.004429 0.002224 -0.007979
9.61300 8.76604 0.02015 0.006268 -0.001116 0.004413
8.22771 6.36606 0.03182 0.002127 -0.002662 -0.010135
6.84014 8.76482 0.03802 0.001359 0.002509 -0.002962
12.38022 3.96342 0.02676 0.003259 -0.002244 -0.014726
10.99878 1.56075 0.03453 -0.002711 0.002432 -0.006222
9.61287 3.96442 0.03133 0.002349 -0.002734 -0.006987
2.68245 1.56186 0.01924 -0.001919 0.003769 -0.005795
15.15629 8.76533 0.04269 0.000477 0.000200 -0.005806
13.76726 6.36696 0.02442 0.003398 0.000029 -0.007510
12.38182 8.76555 0.02782 0.001189 0.001127 0.000430
5.45574 6.36554 0.03010 -0.002336 0.000853 -0.016883
8.22632 1.56254 0.03139 0.002008 -0.001076 -0.003450
6.84322 3.96295 0.03237 -0.000196 0.001890 -0.018107
5.45472 1.56137 0.02737 0.006248 0.002478 -0.008827
4.06850 3.96291 0.02160 -0.000167 0.002884 -0.023466
12.38146 7.16025 2.32066 0.002795 -0.006791 0.003319
10.99418 4.75621 2.32733 0.010473 -0.009493 -0.008044
9.61198 7.16262 2.32218 -0.001282 -0.004558 -0.001724
13.76547 4.75852 2.30762 0.005903 -0.006933 -0.001919
10.99703 9.55891 2.32602 0.002503 0.000044 0.005221
4.06719 2.35549 2.31329 -0.007849 0.001454 -0.011636
8.22890 9.55924 2.32149 -0.006120 0.007856 -0.004739
12.38087 2.35053 2.32120 0.003644 0.001283 0.005172
8.22667 4.75924 2.32746 -0.009206 -0.001193 -0.008509
6.83767 7.15720 2.33230 -0.004627 -0.001952 -0.003493
5.45372 4.75640 2.31508 -0.009407 -0.003589 -0.000098
15.15651 7.15731 2.32926 0.001478 -0.009703 0.003557
9.61389 2.35261 2.32810 0.000994 -0.004897 0.003811
13.76767 9.55852 2.33102 0.001778 -0.006865 0.005248
6.84201 2.35590 2.32581 -0.009528 -0.000118 -0.003965
16.54166 9.54683 2.34617 -0.002300 -0.007938 0.005573
5.45554 3.14211 4.56759 -0.000908 0.005741 0.005070
4.05985 5.54488 4.55653 0.011589 -0.002034 0.028380
2.66349 3.14297 4.55929 0.018856 0.003943 0.005281
12.37376 5.54634 4.57079 0.008093 -0.005988 -0.007313
6.84334 0.75313 4.58856 0.000056 -0.008002 -0.000704
10.99596 7.95173 4.58412 -0.005570 -0.008723 0.001073
4.06530 0.75268 4.58209 -0.006525 -0.008058 -0.010195
13.76740 7.95904 4.58220 -0.002436 -0.015690 0.003983
9.61276 5.54684 4.58304 -0.014720 -0.006544 -0.009496
8.23865 3.14626 4.58488 -0.021745 0.004986 -0.009566
6.83546 5.54486 4.57520 -0.010994 0.005053 0.031176
10.99081 3.14334 4.59211 -0.004841 -0.000416 -0.000628
8.22477 7.96011 4.57885 -0.003481 -0.020608 0.008060
1.28951 0.74429 4.58971 -0.008042 -0.003593 -0.003177
5.45305 7.93362 4.62009 -0.000412 -0.029168 0.022019
9.61359 0.74588 4.59658 -0.006159 -0.013487 0.002592
6.84789 3.91554 6.86018 0.002674 0.012615 0.045871
5.44936 1.53199 6.88527 0.004407 0.009051 -0.030243
4.03646 3.90742 6.81182 0.024684 -0.003893 0.025957
8.22603 1.53759 6.90066 -0.017020 -0.003498 -0.010978
5.44671 6.31862 6.88516 -0.021508 -0.017469 0.066797
15.14366 8.74621 6.90159 0.000029 -0.012413 -0.017881
13.73999 6.34772 6.83771 0.009773 -0.021021 0.018278
12.37546 8.74790 6.88877 0.000621 -0.010160 -0.013665
2.66832 1.53124 6.88215 0.004597 0.005142 -0.018167
12.36577 3.94035 6.88168 0.000278 -0.008628 -0.029053
10.99027 1.54090 6.89874 -0.010575 -0.006457 -0.013122
9.60922 3.93952 6.91460 -0.023774 -0.003752 -0.005378
9.60885 8.74490 6.88648 -0.019596 -0.019438 -0.025463
8.23385 6.35063 6.84872 -0.035674 -0.073842 0.109000
6.83968 8.74815 6.89984 0.000576 -0.028132 -0.031043
10.98917 6.34517 6.88813 0.001823 -0.011805 -0.039902
8.43694 3.36672 9.49992 0.316547 -0.590033 1.113575
8.11418 5.33801 8.89516 -0.173823 -0.000284 1.066960
5.47736 4.88165 9.62369 0.337347 -0.219962 0.404959
4.81831 6.28784 9.63204 -0.064348 -0.076179 0.045381
8.02245 5.63595 9.89209 0.274811 0.284932 -0.248270
4.87311 5.46267 9.11114 -0.348320 0.705581 -0.202977
8.56357 3.29202 10.51507 -0.529661 0.464894 -1.222623
6.31924 4.34301 11.10825 -0.904535 -0.438635 -0.030629
7.74790 4.59791 11.12682 1.212873 0.208801 -0.877702
-----------------------------------------------------------------------------------
total drift: -0.000457 -0.000144 -0.003054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0944017132 eV
energy without entropy= -455.0947785810 energy(sigma->0) = -455.09452734
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
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 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 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 0.273 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.793
51 0.372 0.214 7.213 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.193 7.768
54 0.374 0.211 7.208 7.793
55 0.376 0.214 7.210 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.215 7.201 7.791
60 0.375 0.217 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.212 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.215 7.202 7.792
65 1.106 0.573 0.313 1.992
66 1.075 0.598 0.293 1.966
67 1.154 0.687 0.352 2.193
68 1.172 0.619 0.350 2.141
69 0.150 0.633 0.000 0.783
70 0.147 0.641 0.000 0.788
71 0.152 0.627 0.000 0.779
72 0.153 0.631 0.000 0.784
73 0.520 0.671 0.101 1.293
--------------------------------------------------
tot 29.31 21.29 462.24 512.84
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): 6372.667
User time (sec): 5179.571
System time (sec): 1193.095
Elapsed time (sec): 6384.932
Maximum memory used (kb): 216396.
Average memory used (kb): N/A
Minor page faults: 320213
Major page faults: 0
Voluntary context switches: 3367