./iterations/neb1_max2_image04_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 09:48:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 16 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 40 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 24 2.77 18 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78
42 2.78 51 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 48 2.77 39 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 17 2.77 41 2.77 45 2.77 21 2.77 40 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 53 2.77 45 2.77 40 2.77 32 2.77 34 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.829 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 37 2.77 30 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.235- 66 2.70 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 43 2.80
51 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.21 61 2.75 64 2.76 41 2.77 63 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.569 0.370 0.325- 71 1.34 66 1.92
66 0.454 0.555 0.302- 69 0.96 65 1.92 62 2.21 49 2.70
67 0.245 0.505 0.330- 70 0.96 68 1.56
68 0.103 0.645 0.329- 70 0.95 67 1.56
69 0.433 0.543 0.333- 66 0.96
70 0.153 0.553 0.318- 68 0.95 67 0.96
71 0.598 0.361 0.370- 65 1.34
72 0.332 0.479 0.391-
73 0.470 0.455 0.393-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660701630 0.663055170 0.000717200
0.410930860 0.913074810 0.000546020
0.410920570 0.663150850 0.000801870
0.160755770 0.913093010 0.001007500
0.910645030 0.412930440 0.000752160
0.911067460 0.162712590 0.001073130
0.660979000 0.412944380 0.000869720
0.160978020 0.162934330 0.000694120
0.910773920 0.913045860 0.001142740
0.910474620 0.663219620 0.000614080
0.660682870 0.912998140 0.000783990
0.160742090 0.663142240 0.000661990
0.660976870 0.162719890 0.000946440
0.411133960 0.412809390 0.000769960
0.410994170 0.162794990 0.000890370
0.160880360 0.412844180 0.000605970
0.744301630 0.745845980 0.079790130
0.744676600 0.495460660 0.079849440
0.494443190 0.746124690 0.079708870
0.994280630 0.495709500 0.079382250
0.494551090 0.995732700 0.079969480
0.244706730 0.245841550 0.079821060
0.244602880 0.996196270 0.079701000
0.994941060 0.245340080 0.079902150
0.494632610 0.495681940 0.079678730
0.244258650 0.745767790 0.079733120
0.244554590 0.495481050 0.079412290
0.994493080 0.745612690 0.079810070
0.744952020 0.245208330 0.079955760
0.744333250 0.995676460 0.080119900
0.494606760 0.245633230 0.079952170
0.994872480 0.995040090 0.080432180
0.328556260 0.328142660 0.157490930
0.077745240 0.578103510 0.156754940
0.077611890 0.328071580 0.157310370
0.827858480 0.577985960 0.157302490
0.578113180 0.078610770 0.157931800
0.577945100 0.828575720 0.157749040
0.327796290 0.078923770 0.157750060
0.827673770 0.829210270 0.157588820
0.578672910 0.578236570 0.157274990
0.579395750 0.327942860 0.157368830
0.328019880 0.578560140 0.156883290
0.828908960 0.327333900 0.157708660
0.327171750 0.830174920 0.157143120
0.077875930 0.078445250 0.157952790
0.078408460 0.827820290 0.158223460
0.828500960 0.078117390 0.158101620
0.412697730 0.409652170 0.235463230
0.411659940 0.160319290 0.237019910
0.160008690 0.409751210 0.235315450
0.661986160 0.160686430 0.237115850
0.161479330 0.660847250 0.235979020
0.910909590 0.911495640 0.237315610
0.909425440 0.661983520 0.235457670
0.661139220 0.911574170 0.237086150
0.161129950 0.160701200 0.237007950
0.910805900 0.411115080 0.236776370
0.911465520 0.161011390 0.237373600
0.662810600 0.411054580 0.236637810
0.411318080 0.911936570 0.236928670
0.411982770 0.663540390 0.234930530
0.161462330 0.911920860 0.237157260
0.661349530 0.661696340 0.236895080
0.568807080 0.369699180 0.324827690
0.454455260 0.555288700 0.302040180
0.245400460 0.504992190 0.329822790
0.103463050 0.645238310 0.329273990
0.432953450 0.542679140 0.333076750
0.152805000 0.552622450 0.317561150
0.597611340 0.360591260 0.370038210
0.331573170 0.479001580 0.391150540
0.470365300 0.454842050 0.392898880
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66070163 0.66305517 0.00071720
0.41093086 0.91307481 0.00054602
0.41092057 0.66315085 0.00080187
0.16075577 0.91309301 0.00100750
0.91064503 0.41293044 0.00075216
0.91106746 0.16271259 0.00107313
0.66097900 0.41294438 0.00086972
0.16097802 0.16293433 0.00069412
0.91077392 0.91304586 0.00114274
0.91047462 0.66321962 0.00061408
0.66068287 0.91299814 0.00078399
0.16074209 0.66314224 0.00066199
0.66097687 0.16271989 0.00094644
0.41113396 0.41280939 0.00076996
0.41099417 0.16279499 0.00089037
0.16088036 0.41284418 0.00060597
0.74430163 0.74584598 0.07979013
0.74467660 0.49546066 0.07984944
0.49444319 0.74612469 0.07970887
0.99428063 0.49570950 0.07938225
0.49455109 0.99573270 0.07996948
0.24470673 0.24584155 0.07982106
0.24460288 0.99619627 0.07970100
0.99494106 0.24534008 0.07990215
0.49463261 0.49568194 0.07967873
0.24425865 0.74576779 0.07973312
0.24455459 0.49548105 0.07941229
0.99449308 0.74561269 0.07981007
0.74495202 0.24520833 0.07995576
0.74433325 0.99567646 0.08011990
0.49460676 0.24563323 0.07995217
0.99487248 0.99504009 0.08043218
0.32855626 0.32814266 0.15749093
0.07774524 0.57810351 0.15675494
0.07761189 0.32807158 0.15731037
0.82785848 0.57798596 0.15730249
0.57811318 0.07861077 0.15793180
0.57794510 0.82857572 0.15774904
0.32779629 0.07892377 0.15775006
0.82767377 0.82921027 0.15758882
0.57867291 0.57823657 0.15727499
0.57939575 0.32794286 0.15736883
0.32801988 0.57856014 0.15688329
0.82890896 0.32733390 0.15770866
0.32717175 0.83017492 0.15714312
0.07787593 0.07844525 0.15795279
0.07840846 0.82782029 0.15822346
0.82850096 0.07811739 0.15810162
0.41269773 0.40965217 0.23546323
0.41165994 0.16031929 0.23701991
0.16000869 0.40975121 0.23531545
0.66198616 0.16068643 0.23711585
0.16147933 0.66084725 0.23597902
0.91090959 0.91149564 0.23731561
0.90942544 0.66198352 0.23545767
0.66113922 0.91157417 0.23708615
0.16112995 0.16070120 0.23700795
0.91080590 0.41111508 0.23677637
0.91146552 0.16101139 0.23737360
0.66281060 0.41105458 0.23663781
0.41131808 0.91193657 0.23692867
0.41198277 0.66354039 0.23493053
0.16146233 0.91192086 0.23715726
0.66134953 0.66169634 0.23689508
0.56880708 0.36969918 0.32482769
0.45445526 0.55528870 0.30204018
0.24540046 0.50499219 0.32982279
0.10346305 0.64523831 0.32927399
0.43295345 0.54267914 0.33307675
0.15280500 0.55262245 0.31756115
0.59761134 0.36059126 0.37003821
0.33157317 0.47900158 0.39115054
0.47036530 0.45484205 0.39289888
position of ions in cartesian coordinates (Angst):
11.00074476 6.36634830 0.02083639
9.61753263 8.76692095 0.01586320
8.23197780 6.36726697 0.02329626
6.84396759 8.76709570 0.02927031
12.38528826 3.96476662 0.02185206
11.00290179 1.56229084 0.03117702
9.61734350 3.96490046 0.02526746
2.68796520 1.56441989 0.02016586
15.15908162 8.76664299 0.03319935
13.77086427 6.36792727 0.01784051
12.38608290 8.76618480 0.02277680
5.45822655 6.36718430 0.01923241
8.23021317 1.56236093 0.02749636
6.84658849 3.96360435 0.02236920
5.45909655 1.56308201 0.02586740
4.07224498 3.96393839 0.01760489
12.38655615 7.16126727 2.31809574
11.00271513 4.75718352 2.31981884
9.61794590 7.16394331 2.31573495
13.77142921 4.75957277 2.30624585
11.00283147 9.56056368 2.32330629
4.07584889 2.36045657 2.31899434
8.23425071 9.56501467 2.31550630
12.39084120 2.35564169 2.32135020
8.23172934 4.75930815 2.31485931
6.84219674 7.16051652 2.31643947
5.45802599 4.75737930 2.30711858
15.15911023 7.15902732 2.31867505
9.61850763 2.35437669 2.32290770
13.77182926 9.56002369 2.32767636
6.84531045 2.35845638 2.32280340
16.54600470 9.55391356 2.33674885
5.46171217 3.15067367 4.57549141
4.06664099 5.55068185 4.55410913
2.67912328 3.14999119 4.57024571
12.38241902 5.54955319 4.57001678
6.84525719 0.75478416 4.58829975
11.00078622 7.95559987 4.58299013
4.07175423 0.75778944 4.58301976
13.77302034 7.96169252 4.57833535
9.62111304 5.55195943 4.56921784
8.24163666 3.14875528 4.57194411
6.84394193 5.55506620 4.55783801
11.00458866 3.14290833 4.58181699
8.22935252 7.97095465 4.56538669
1.29825981 0.75319492 4.58890956
5.45828630 7.94834658 4.59677318
9.61854616 0.75004696 4.59323343
6.84642396 3.93329019 6.84077481
5.45275396 1.53931149 6.88600012
4.04543514 3.93424112 6.83648145
8.23013068 1.54283659 6.88878741
5.45367809 6.34514887 6.85575975
15.15199222 8.75175849 6.89459092
13.75237986 6.35605881 6.84061328
12.38324870 8.75251250 6.88792455
2.67727039 1.54297841 6.88565265
12.37700846 3.94733637 6.87892470
10.99788452 1.54595671 6.89627567
9.62717426 3.94675548 6.87489919
9.61551592 8.75599210 6.88334938
8.24591369 6.37100715 6.82529859
6.84530339 8.75584126 6.88999047
11.00039536 6.35330144 6.88237351
8.35571518 3.54968010 9.43702794
8.11671417 5.33162462 8.77499580
5.52012859 4.84870085 9.58214764
4.72393010 6.19527907 9.56620368
7.80842532 5.21055347 9.67668303
4.75756801 5.30602452 9.22591742
8.62457581 3.46223008 10.75050260
6.33143909 4.59915107 11.36386671
7.73628628 4.36718246 11.41466021
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4613 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4230444E+04 (-0.2538933E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14372.031966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007322 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963677
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -404054.21597020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08799285
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00397870
eigenvalues EBANDS = 2471.63390583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.44417608 eV
energy without entropy = 4230.44815478 energy(sigma->0) = 4230.44550231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4331298E+04 (-0.3927731E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14372.031966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007322 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963677
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -404054.21597020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08799285
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00321986
eigenvalues EBANDS = -1859.67167065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.85420185 eV
energy without entropy = -100.85742171 energy(sigma->0) = -100.85527513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3239365E+03 (-0.3027878E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14372.031966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007322 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963677
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -404054.21597020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08799285
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01015836
eigenvalues EBANDS = -2183.61513242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.79072512 eV
energy without entropy = -424.80088348 energy(sigma->0) = -424.79411124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8587656E+01 (-0.8477811E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14372.031966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007322 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963677
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -404054.21597020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08799285
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01080686
eigenvalues EBANDS = -2192.20343667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37838086 eV
energy without entropy = -433.38918772 energy(sigma->0) = -433.38198315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2980642E+00 (-0.2972071E+00)
number of electron 674.0000009 magnetization 69.8646327
augmentation part 188.3100738 magnetization 53.6920723
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14372.031966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10142E+02 rms(broyden)= 0.10142E+02
rms(prec ) = 0.10219E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963677
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -404054.21597020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08799285
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01079151
eigenvalues EBANDS = -2192.50148550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.67644505 eV
energy without entropy = -433.68723656 energy(sigma->0) = -433.68004222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.4542664E+02 (-0.1070712E+02)
number of electron 674.0000010 magnetization 67.5188137
augmentation part 200.2023742 magnetization 51.2725590
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.893333 electrons x Angstroem
Tr[quadrupol] -14359.078673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023347 eV
added-field ion interaction 7.533202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78048E+01 rms(broyden)= 0.78035E+01
rms(prec ) = 0.85261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.16217010
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403217.37558832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.13661357
PAW double counting = 52206.72619496 -50498.70246478
entropy T*S EENTRO = 0.00867927
eigenvalues EBANDS = -2906.63607143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.24980083 eV
energy without entropy = -388.25848010 energy(sigma->0) = -388.25269392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.4541072E+03 (-0.4736388E+02)
number of electron 674.0000008 magnetization 66.1704304
augmentation part 180.8982114 magnetization 46.5732465
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.082767 electrons x Angstroem
Tr[quadrupol] -14369.239413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.467587 eV
added-field ion interaction -313.313567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15525E+02 rms(broyden)= 0.15524E+02
rms(prec ) = 0.21010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5377
0.9513 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1038.87116099
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -404066.89268725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90014594
PAW double counting = 55603.18056595 -53921.17025457
entropy T*S EENTRO = -0.00546070
eigenvalues EBANDS = -2153.67118303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.35704686 eV
energy without entropy = -842.35158616 energy(sigma->0) = -842.35522663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10017
total energy-change (2. order) : 0.3520804E+03 (-0.1066552E+02)
number of electron 674.0000010 magnetization 62.7587032
augmentation part 194.5807611 magnetization 51.7107155
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.084872 electrons x Angstroem
Tr[quadrupol] -14376.150883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034431 eV
added-field ion interaction 44.753589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88143E+01 rms(broyden)= 0.88139E+01
rms(prec ) = 0.99340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
1.3393 0.3271 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.37147194
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403892.57195266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.99670472
PAW double counting = 57430.86741583 -55770.77392216
entropy T*S EENTRO = 0.00502176
eigenvalues EBANDS = -2312.60209592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.27669068 eV
energy without entropy = -490.28171244 energy(sigma->0) = -490.27836460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.6198390E+02 (-0.8068147E+01)
number of electron 674.0000009 magnetization 59.7246671
augmentation part 200.0067336 magnetization 50.4467967
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.882631 electrons x Angstroem
Tr[quadrupol] -14350.552864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022791 eV
added-field ion interaction -46.944398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63390E+01 rms(broyden)= 0.63388E+01
rms(prec ) = 0.87043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.7490 0.6567 0.3266 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.68512583
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403132.49800290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.58716108
PAW double counting = 60875.07634420 -59251.00431335
entropy T*S EENTRO = -0.01622960
eigenvalues EBANDS = -2889.55354129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.29279022 eV
energy without entropy = -428.27656062 energy(sigma->0) = -428.28738035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.6105134E+02 (-0.3212026E+01)
number of electron 674.0000010 magnetization 57.5811551
augmentation part 199.8906372 magnetization 43.5568934
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.585095 electrons x Angstroem
Tr[quadrupol] -14382.063894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073504 eV
added-field ion interaction -55.930383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25695E+01 rms(broyden)= 0.25693E+01
rms(prec ) = 0.30345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
1.9030 0.6422 0.6422 0.3114 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.64842766
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403830.94562577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.73908999
PAW double counting = 61813.27649825 -60187.54692469
entropy T*S EENTRO = -0.01966598
eigenvalues EBANDS = -2127.82391073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.24144546 eV
energy without entropy = -367.22177948 energy(sigma->0) = -367.23489013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.1007934E+01 (-0.1622864E+01)
number of electron 674.0000010 magnetization 56.2975942
augmentation part 201.3341367 magnetization 41.1719739
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.509689 electrons x Angstroem
Tr[quadrupol] -14378.062252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007600 eV
added-field ion interaction -14.943052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24965E+01 rms(broyden)= 0.24961E+01
rms(prec ) = 0.26470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.0781 0.5928 0.5928 0.1171 0.2947 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.70166317
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403689.67471898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.58062288
PAW double counting = 62435.23163326 -60815.06695332
entropy T*S EENTRO = 0.00202399
eigenvalues EBANDS = -2301.43844838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.23351156 eV
energy without entropy = -366.23553554 energy(sigma->0) = -366.23418622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.8082609E-01 (-0.4788430E+00)
number of electron 674.0000010 magnetization 54.7604000
augmentation part 201.3478258 magnetization 37.9069352
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.174015 electrons x Angstroem
Tr[quadrupol] -14377.498854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000886 eV
added-field ion interaction 7.697737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17854E+01 rms(broyden)= 0.17853E+01
rms(prec ) = 0.21831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
2.1394 0.6295 0.6295 0.5335 0.1171 0.3255 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.34916602
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403677.65533240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61108467
PAW double counting = 62796.36315620 -61178.66498735
entropy T*S EENTRO = -0.00337223
eigenvalues EBANDS = -2332.74471837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.31433765 eV
energy without entropy = -366.31096542 energy(sigma->0) = -366.31321358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) :-0.5282904E+01 (-0.3281596E+00)
number of electron 674.0000010 magnetization 53.4873604
augmentation part 201.0404059 magnetization 37.9716084
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.372012 electrons x Angstroem
Tr[quadrupol] -14371.950285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004049 eV
added-field ion interaction 12.016584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15331E+01 rms(broyden)= 0.15330E+01
rms(prec ) = 0.16576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
1.9912 0.7727 0.7727 0.5972 0.5972 0.1171 0.2911 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.66485009
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403605.17762205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.38633403
PAW double counting = 63022.66408159 -61406.23190198
entropy T*S EENTRO = -0.00794749
eigenvalues EBANDS = -2409.32570142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.59724142 eV
energy without entropy = -371.58929393 energy(sigma->0) = -371.59459225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.2801105E+01 (-0.2084146E+00)
number of electron 674.0000010 magnetization 52.5105724
augmentation part 200.7686867 magnetization 36.3220324
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.167249 electrons x Angstroem
Tr[quadrupol] -14371.131432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000818 eV
added-field ion interaction 4.903403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13100E+01 rms(broyden)= 0.13099E+01
rms(prec ) = 0.14680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
1.9075 0.9022 0.9022 0.5989 0.5989 0.1171 0.2907 0.2746 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.55489901
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403603.27481101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85626278
PAW double counting = 62745.30779178 -61124.73061471
entropy T*S EENTRO = 0.00162722
eigenvalues EBANDS = -2409.54416689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.39834601 eV
energy without entropy = -374.39997322 energy(sigma->0) = -374.39888841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.2840567E+01 (-0.1110333E+00)
number of electron 674.0000010 magnetization 49.5188556
augmentation part 200.5673921 magnetization 33.6978262
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.120524 electrons x Angstroem
Tr[quadrupol] -14371.760195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction 6.410307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10948E+01 rms(broyden)= 0.10948E+01
rms(prec ) = 0.12022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
1.8661 1.2105 1.2105 0.5541 0.5541 0.4998 0.1171 0.3242 0.3242 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06219708
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403620.82030240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77710730
PAW double counting = 62620.98889922 -60998.49640852
entropy T*S EENTRO = 0.00017773
eigenvalues EBANDS = -2396.18124956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.23891334 eV
energy without entropy = -377.23909107 energy(sigma->0) = -377.23897258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.7030933E+01 (-0.2301026E+00)
number of electron 674.0000010 magnetization 47.5185767
augmentation part 200.3773365 magnetization 32.1459777
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.444467 electrons x Angstroem
Tr[quadrupol] -14370.871220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005779 eV
added-field ion interaction 15.683113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81741E+00 rms(broyden)= 0.81736E+00
rms(prec ) = 0.86538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.9070 1.3200 1.3200 0.5885 0.5885 0.6952 0.1171 0.4022 0.3163 0.3163
0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.32964855
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403612.40078042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.75555319
PAW double counting = 62702.66070804 -61080.70922524
entropy T*S EENTRO = 0.00220059
eigenvalues EBANDS = -2415.33861698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.26984646 eV
energy without entropy = -384.27204704 energy(sigma->0) = -384.27057999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10515
total energy-change (2. order) :-0.3754365E+01 (-0.8936911E-01)
number of electron 674.0000010 magnetization 45.7135212
augmentation part 200.3775008 magnetization 30.7772431
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.521066 electrons x Angstroem
Tr[quadrupol] -14370.520449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007943 eV
added-field ion interaction 29.268537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72340E+00 rms(broyden)= 0.72338E+00
rms(prec ) = 0.76031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
1.9037 1.7396 0.9449 0.9449 0.6053 0.6053 0.1171 0.4169 0.3458 0.3028
0.3028 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.91290831
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403595.79295603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.95897914
PAW double counting = 62717.75715838 -61096.29453789
entropy T*S EENTRO = -0.00136489
eigenvalues EBANDS = -2445.99506411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.02421127 eV
energy without entropy = -388.02284638 energy(sigma->0) = -388.02375631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.2489393E+01 (-0.4609943E-01)
number of electron 674.0000010 magnetization 42.5752174
augmentation part 200.4200833 magnetization 28.2945462
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.531484 electrons x Angstroem
Tr[quadrupol] -14370.022443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008264 eV
added-field ion interaction 31.439453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63683E+00 rms(broyden)= 0.63682E+00
rms(prec ) = 0.66501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
2.4099 1.6500 1.1196 1.1196 0.5972 0.5972 0.5833 0.5833 0.1171 0.3139
0.3139 0.2612 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.08350432
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403581.84575615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.18633222
PAW double counting = 62678.93561387 -61057.50251361
entropy T*S EENTRO = -0.01019123
eigenvalues EBANDS = -2462.79125904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.51360380 eV
energy without entropy = -390.50341257 energy(sigma->0) = -390.51020673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.3980240E+01 (-0.1215016E+00)
number of electron 674.0000010 magnetization 40.1608516
augmentation part 200.4280937 magnetization 27.2447888
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.575837 electrons x Angstroem
Tr[quadrupol] -14369.817050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009701 eV
added-field ion interaction 35.781168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67185E+00 rms(broyden)= 0.67184E+00
rms(prec ) = 0.70268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
2.6471 1.7433 1.2597 1.2597 0.5866 0.5866 0.6092 0.6092 0.1171 0.3149
0.3149 0.2840 0.2055 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.42378248
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403572.78063604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.59217977
PAW double counting = 62618.45417703 -60996.95286899
entropy T*S EENTRO = -0.01551890
eigenvalues EBANDS = -2477.64562543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49384427 eV
energy without entropy = -394.47832537 energy(sigma->0) = -394.48867130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2301886E+01 (-0.6276709E-01)
number of electron 674.0000010 magnetization 37.6390918
augmentation part 200.4112240 magnetization 25.5762672
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.583125 electrons x Angstroem
Tr[quadrupol] -14370.037479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009948 eV
added-field ion interaction 37.973870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57365E+00 rms(broyden)= 0.57364E+00
rms(prec ) = 0.59397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
2.9015 2.1052 1.3793 1.3793 0.5918 0.5918 0.6521 0.6521 0.4564 0.1171
0.3123 0.3123 0.2707 0.2057 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.61623731
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403573.51114047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.06603641
PAW double counting = 62557.60829908 -60935.80385117
entropy T*S EENTRO = -0.01459733
eigenvalues EBANDS = -2480.18738025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.79573059 eV
energy without entropy = -396.78113326 energy(sigma->0) = -396.79086481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.2541604E+01 (-0.5635694E-01)
number of electron 674.0000010 magnetization 33.1416870
augmentation part 200.3504864 magnetization 22.0303653
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.549991 electrons x Angstroem
Tr[quadrupol] -14370.464302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008849 eV
added-field ion interaction 32.534232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51285E+00 rms(broyden)= 0.51285E+00
rms(prec ) = 0.52695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
3.4969 2.3981 1.4614 1.4614 0.5994 0.5994 0.6912 0.6912 0.1171 0.4688
0.4222 0.3150 0.3150 0.2625 0.2070 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.17769690
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403584.48992151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.18823810
PAW double counting = 62473.22631765 -60850.77110963
entropy T*S EENTRO = -0.01256619
eigenvalues EBANDS = -2465.08665581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.33733467 eV
energy without entropy = -399.32476848 energy(sigma->0) = -399.33314594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12692
total energy-change (2. order) :-0.4342277E+01 (-0.1323095E+00)
number of electron 674.0000010 magnetization 26.8111320
augmentation part 200.1749926 magnetization 17.3472938
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.397364 electrons x Angstroem
Tr[quadrupol] -14371.813625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004619 eV
added-field ion interaction 22.320115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46249E+00 rms(broyden)= 0.46248E+00
rms(prec ) = 0.48212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
4.7853 2.4169 1.5606 1.5606 0.7757 0.7757 0.6015 0.6015 0.5468 0.5468
0.1171 0.3100 0.3100 0.3188 0.2648 0.2055 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.96781087
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403609.95887974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.78590390
PAW double counting = 62339.66088901 -60716.11157294
entropy T*S EENTRO = -0.01452602
eigenvalues EBANDS = -2431.43990277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67961189 eV
energy without entropy = -403.66508587 energy(sigma->0) = -403.67476988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13480
total energy-change (2. order) :-0.4406221E+01 (-0.1875791E+00)
number of electron 674.0000010 magnetization 23.8705065
augmentation part 200.0323459 magnetization 16.9962076
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.135554 electrons x Angstroem
Tr[quadrupol] -14373.851243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 5.996353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54746E+00 rms(broyden)= 0.54744E+00
rms(prec ) = 0.59462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
5.1299 2.4303 1.5943 1.5943 0.7932 0.7932 0.6019 0.6019 0.5435 0.5435
0.1171 0.3268 0.3039 0.3039 0.2719 0.2279 0.2085 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64812997
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403640.76674948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25177897
PAW double counting = 62242.38959005 -60618.40206528
entropy T*S EENTRO = -0.02654056
eigenvalues EBANDS = -2385.61064212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.08583264 eV
energy without entropy = -408.05929208 energy(sigma->0) = -408.07698579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) :-0.9994461E+00 (-0.3592977E-01)
number of electron 674.0000010 magnetization 23.1486010
augmentation part 199.9899655 magnetization 17.6301468
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.011716 electrons x Angstroem
Tr[quadrupol] -14375.185105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.308527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54147E+00 rms(broyden)= 0.54146E+00
rms(prec ) = 0.58838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
5.1227 2.4285 1.5930 1.5930 0.7938 0.7938 0.6018 0.6018 0.5445 0.5445
0.1171 0.3274 0.3046 0.3046 0.2715 0.2300 0.2081 0.1975 0.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34378318
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403657.73787703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45929848
PAW double counting = 62214.58258780 -60590.60605921
entropy T*S EENTRO = -0.02813069
eigenvalues EBANDS = -2362.52954709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08527874 eV
energy without entropy = -409.05714805 energy(sigma->0) = -409.07590184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.1461173E+00 (-0.3466769E-02)
number of electron 674.0000010 magnetization 24.5024975
augmentation part 199.9796674 magnetization 19.3572736
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.048011 electrons x Angstroem
Tr[quadrupol] -14375.522465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -0.834602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53074E+00 rms(broyden)= 0.53074E+00
rms(prec ) = 0.57254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
5.0787 2.3814 1.5734 1.5734 0.6927 0.8158 0.8158 0.6002 0.6002 0.5624
0.5624 0.1171 0.3517 0.3186 0.3186 0.3042 0.2621 0.2066 0.1983 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81764477
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403662.80623758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34436629
PAW double counting = 62205.25432113 -60581.25929553
entropy T*S EENTRO = -0.02698566
eigenvalues EBANDS = -2356.98587524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23139601 eV
energy without entropy = -409.20441035 energy(sigma->0) = -409.22240079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) : 0.4860719E+00 (-0.3929697E-02)
number of electron 674.0000010 magnetization 27.0127589
augmentation part 200.0062809 magnetization 21.0699752
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.000733 electrons x Angstroem
Tr[quadrupol] -14374.775704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52139E+00 rms(broyden)= 0.52139E+00
rms(prec ) = 0.57349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
5.3550 2.2007 2.3365 1.5559 1.5559 0.8995 0.8995 0.5972 0.5972 0.6375
0.6375 0.4840 0.1171 0.3495 0.3145 0.3145 0.2791 0.2641 0.2059 0.1985
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66286655
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403653.74352594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79484181
PAW double counting = 62230.52541155 -60606.63352821
entropy T*S EENTRO = -0.02856544
eigenvalues EBANDS = -2366.75349027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74532412 eV
energy without entropy = -408.71675868 energy(sigma->0) = -408.73580231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11943
total energy-change (2. order) : 0.4123754E+00 (-0.1119368E-01)
number of electron 674.0000010 magnetization 30.2302052
augmentation part 200.0254344 magnetization 22.5741704
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.056727 electrons x Angstroem
Tr[quadrupol] -14374.115637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction 0.647615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43308E+00 rms(broyden)= 0.43307E+00
rms(prec ) = 0.45062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
6.1247 4.0903 2.3222 1.5682 1.5682 1.0024 1.0024 0.5976 0.5976 0.6856
0.6856 0.4846 0.4846 0.1171 0.3135 0.3135 0.3206 0.2676 0.2577 0.2060
0.1984 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29983541
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403649.29334573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32470978
PAW double counting = 62258.02763868 -60634.05462421
entropy T*S EENTRO = -0.02057023
eigenvalues EBANDS = -2372.04725828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.33294877 eV
energy without entropy = -408.31237853 energy(sigma->0) = -408.32609202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13694
total energy-change (2. order) :-0.3539187E+00 (-0.2249598E-01)
number of electron 674.0000010 magnetization 34.0173872
augmentation part 200.0033814 magnetization 24.8117614
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.074085 electrons x Angstroem
Tr[quadrupol] -14373.835907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 0.845772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51395E+00 rms(broyden)= 0.51394E+00
rms(prec ) = 0.52377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
5.9259 5.8706 2.3506 1.5549 1.5549 1.0316 1.0316 0.5976 0.5976 0.6913
0.6913 0.5181 0.5181 0.1171 0.3284 0.3143 0.3143 0.2733 0.2619 0.2057
0.1983 0.2138 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49792598
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403652.20722732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40397030
PAW double counting = 62274.59868063 -60650.40783823
entropy T*S EENTRO = -0.01031082
eigenvalues EBANDS = -2369.99273378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68686742 eV
energy without entropy = -408.67655660 energy(sigma->0) = -408.68343048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) : 0.6569124E+00 (-0.9335265E-02)
number of electron 674.0000010 magnetization 25.6714290
augmentation part 199.9965891 magnetization 15.5607283
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.222280 electrons x Angstroem
Tr[quadrupol] -14372.991248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001445 eV
added-field ion interaction 14.475172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64997E+00 rms(broyden)= 0.64996E+00
rms(prec ) = 0.65915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
7.8236 2.1612 2.2279 1.6408 1.6408 1.0734 1.0294 1.0294 0.5977 0.5977
0.6965 0.6965 0.5455 0.5455 0.1171 0.3408 0.3151 0.3151 0.2916 0.2643
0.2429 0.2060 0.1984 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.12604119
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403637.62391701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28988116
PAW double counting = 62314.85793696 -60690.73474401
entropy T*S EENTRO = -0.00446168
eigenvalues EBANDS = -2398.37135748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02995504 eV
energy without entropy = -408.02549336 energy(sigma->0) = -408.02846782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14395
total energy-change (2. order) :-0.1656889E+01 (-0.4853529E-01)
number of electron 674.0000010 magnetization 19.6657554
augmentation part 199.9899247 magnetization 12.0345223
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.044217 electrons x Angstroem
Tr[quadrupol] -14376.130514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -1.692126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58159E+00 rms(broyden)= 0.58158E+00
rms(prec ) = 0.61687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
9.8259 1.8373 1.8373 2.1424 1.7326 1.7326 1.0332 1.0332 0.5978 0.5978
0.6988 0.6988 0.5656 0.5656 0.1171 0.3478 0.3157 0.3157 0.3073 0.2651
0.2512 0.2060 0.1984 0.2126 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96013191
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403677.70161354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40263424
PAW double counting = 62236.84781267 -60612.72937158
entropy T*S EENTRO = -0.01917838
eigenvalues EBANDS = -2341.87792531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68684420 eV
energy without entropy = -409.66766581 energy(sigma->0) = -409.68045140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14061
total energy-change (2. order) :-0.2775494E+00 (-0.3280521E-01)
number of electron 674.0000010 magnetization 11.5162695
augmentation part 199.9580099 magnetization 6.7535621
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.246812 electrons x Angstroem
Tr[quadrupol] -14378.608971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001782 eV
added-field ion interaction -6.499634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59555E+00 rms(broyden)= 0.59554E+00
rms(prec ) = 0.61156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
12.6513 2.0888 2.0888 2.0527 1.8687 1.8687 1.0400 1.0400 0.5975 0.5975
0.6963 0.6963 0.5771 0.5771 0.4348 0.1171 0.3743 0.3124 0.3124 0.3020
0.2646 0.2467 0.2060 0.1984 0.1691 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15089893
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403704.55469327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95018875
PAW double counting = 62199.59702452 -60575.72219665
entropy T*S EENTRO = -0.03065263
eigenvalues EBANDS = -2309.78562908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96439361 eV
energy without entropy = -409.93374097 energy(sigma->0) = -409.95417606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13789
total energy-change (2. order) :-0.1019841E+01 (-0.2968139E-01)
number of electron 674.0000010 magnetization 5.5540968
augmentation part 199.9224960 magnetization 3.9352202
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.413697 electrons x Angstroem
Tr[quadrupol] -14380.985094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005007 eV
added-field ion interaction -23.237549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52246E+00 rms(broyden)= 0.52244E+00
rms(prec ) = 0.53186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
15.5012 2.1041 2.1041 2.0328 1.9178 1.9178 0.9944 0.9944 0.7076 0.7076
0.5969 0.5969 0.5627 0.5627 0.4564 0.4564 0.1171 0.3336 0.3158 0.3158
0.2912 0.2650 0.2471 0.2060 0.1984 0.1690 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40975921
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403729.12969986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77755335
PAW double counting = 62173.93061834 -60550.50357234
entropy T*S EENTRO = 0.00988722
eigenvalues EBANDS = -2267.90944596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98423421 eV
energy without entropy = -410.99412143 energy(sigma->0) = -410.98752995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) :-0.8426052E+00 (-0.1301283E-01)
number of electron 674.0000010 magnetization 4.9967598
augmentation part 199.9696800 magnetization 4.0844883
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.518203 electrons x Angstroem
Tr[quadrupol] -14382.142884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007856 eV
added-field ion interaction -36.838322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28775E+00 rms(broyden)= 0.28774E+00
rms(prec ) = 0.29845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
16.0019 2.0950 2.0950 2.0328 1.9293 1.9293 0.9409 0.9409 0.7538 0.7538
0.5967 0.5967 0.5796 0.5796 0.3980 0.3980 0.1171 0.3455 0.3455 0.3078
0.3078 0.3083 0.2641 0.2462 0.2060 0.1984 0.1691 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.80613666
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403740.07341971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83911927
PAW double counting = 62141.47994719 -60518.32747740
entropy T*S EENTRO = 0.01027767
eigenvalues EBANDS = -2242.99208894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82683944 eV
energy without entropy = -411.83711711 energy(sigma->0) = -411.83026533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) :-0.1339103E+00 (-0.1276195E-02)
number of electron 674.0000010 magnetization 5.4786381
augmentation part 199.9924442 magnetization 4.6781875
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.515959 electrons x Angstroem
Tr[quadrupol] -14381.833039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007788 eV
added-field ion interaction -41.297079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24853E+00 rms(broyden)= 0.24853E+00
rms(prec ) = 0.25592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
16.6382 2.2029 2.2029 1.9624 1.9778 1.9778 0.8668 0.8668 0.7931 0.7931
0.7379 0.7379 0.5978 0.5978 0.6149 0.6149 0.4743 0.1171 0.3610 0.3133
0.3133 0.3040 0.2784 0.2647 0.2461 0.2060 0.1984 0.1691 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.34744754
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403734.41482647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66050543
PAW double counting = 62140.88921924 -60517.85981384
entropy T*S EENTRO = 0.00726042
eigenvalues EBANDS = -2244.02120784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96074970 eV
energy without entropy = -411.96801012 energy(sigma->0) = -411.96316984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) :-0.1671225E+00 (-0.1949945E-02)
number of electron 674.0000010 magnetization 5.1004786
augmentation part 200.0238534 magnetization 4.2817321
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.498736 electrons x Angstroem
Tr[quadrupol] -14381.123385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007277 eV
added-field ion interaction -41.406597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25852E+00 rms(broyden)= 0.25852E+00
rms(prec ) = 0.27298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
18.4642 2.2037 2.2037 2.1041 2.1041 1.7785 1.1290 1.1290 0.9234 0.9234
0.5976 0.5976 0.6573 0.6573 0.6226 0.6226 0.4966 0.1171 0.3848 0.3319
0.3143 0.3143 0.2956 0.2646 0.2465 0.2060 0.1691 0.1984 0.1861 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.23844114
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403718.04246183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43504889
PAW double counting = 62161.38911419 -60538.65208308
entropy T*S EENTRO = 0.00945453
eigenvalues EBANDS = -2259.93605189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12787224 eV
energy without entropy = -412.13732677 energy(sigma->0) = -412.13102375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2732569E+00 (-0.2815602E-02)
number of electron 674.0000010 magnetization 3.2568738
augmentation part 200.0782453 magnetization 2.4935119
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.482498 electrons x Angstroem
Tr[quadrupol] -14380.532828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006811 eV
added-field ion interaction -40.058431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20563E+00 rms(broyden)= 0.20562E+00
rms(prec ) = 0.22518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
21.0268 2.2928 2.2928 1.9665 1.9665 1.5799 1.3233 1.3233 1.0268 1.0268
0.5975 0.5975 0.6394 0.6394 0.6028 0.6028 0.5573 0.5145 0.1171 0.3513
0.3136 0.3136 0.3038 0.2805 0.2649 0.2458 0.2060 0.1984 0.1690 0.1862
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.58707261
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403694.52854181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02186752
PAW double counting = 62188.86226829 -60566.64161576
entropy T*S EENTRO = 0.00735869
eigenvalues EBANDS = -2284.14020445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40112910 eV
energy without entropy = -412.40848778 energy(sigma->0) = -412.40358199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.1289623E+00 (-0.1968990E-02)
number of electron 674.0000010 magnetization 2.1632298
augmentation part 200.1195104 magnetization 1.7282543
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.480032 electrons x Angstroem
Tr[quadrupol] -14380.806610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006741 eV
added-field ion interaction -38.421496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14548E+00 rms(broyden)= 0.14547E+00
rms(prec ) = 0.15729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
22.1273 2.3390 2.3390 1.8354 1.8354 1.6096 1.6096 1.3757 1.0978 1.0978
0.6982 0.6982 0.5970 0.5970 0.6051 0.6051 0.6123 0.5009 0.1171 0.3826
0.3441 0.3141 0.3141 0.2982 0.2652 0.2622 0.2459 0.2060 0.1984 0.1864
0.1691 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.22407775
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403684.34549974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75088467
PAW double counting = 62183.96035880 -60561.99784014
entropy T*S EENTRO = 0.00240946
eigenvalues EBANDS = -2295.55514806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53009143 eV
energy without entropy = -412.53250089 energy(sigma->0) = -412.53089459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.1685479E+00 (-0.1643708E-02)
number of electron 674.0000010 magnetization 2.2193452
augmentation part 200.1643730 magnetization 2.0152727
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.438941 electrons x Angstroem
Tr[quadrupol] -14380.487005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005636 eV
added-field ion interaction -33.822908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10984E+00 rms(broyden)= 0.10983E+00
rms(prec ) = 0.12700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
22.1617 2.4382 2.4382 1.8812 1.8812 1.6793 1.6793 1.2831 1.0936 1.0936
0.7235 0.7235 0.5969 0.5969 0.6161 0.6161 0.5889 0.5126 0.5126 0.1171
0.3542 0.3142 0.3142 0.3263 0.2970 0.2655 0.2546 0.2454 0.2060 0.1984
0.1864 0.1691 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.82377048
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403664.37696142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42570199
PAW double counting = 62182.22753714 -60560.49709666
entropy T*S EENTRO = -0.00032006
eigenvalues EBANDS = -2319.73193657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69863929 eV
energy without entropy = -412.69831923 energy(sigma->0) = -412.69853260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.2212476E+00 (-0.9647540E-03)
number of electron 674.0000010 magnetization 2.0145569
augmentation part 200.1861081 magnetization 1.8120983
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.383800 electrons x Angstroem
Tr[quadrupol] -14379.662218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004309 eV
added-field ion interaction -28.428874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81801E-01 rms(broyden)= 0.81798E-01
rms(prec ) = 0.88177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
22.5580 2.6851 2.6851 1.6982 1.6982 1.7832 1.7832 1.4877 1.0512 1.0512
0.7764 0.7764 0.5974 0.5974 0.6308 0.6308 0.6118 0.6118 0.4742 0.4742
0.1171 0.3524 0.3143 0.3143 0.3093 0.2923 0.2651 0.2468 0.2468 0.2060
0.1984 0.1864 0.1691 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.21913113
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403640.87375769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10689007
PAW double counting = 62194.65680904 -60573.09347456
entropy T*S EENTRO = -0.00065080
eigenvalues EBANDS = -2348.36549986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91988684 eV
energy without entropy = -412.91923604 energy(sigma->0) = -412.91966991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.2046093E+00 (-0.1036609E-02)
number of electron 674.0000010 magnetization 1.5030205
augmentation part 200.1952221 magnetization 1.3300502
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.318132 electrons x Angstroem
Tr[quadrupol] -14378.667741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002961 eV
added-field ion interaction -22.615539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73049E-01 rms(broyden)= 0.73048E-01
rms(prec ) = 0.76963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
23.0448 2.8037 2.8037 1.7368 1.7368 1.7594 1.6998 1.6998 1.0387 1.0387
0.8113 0.8113 0.5975 0.5975 0.6316 0.6316 0.6351 0.6351 0.5317 0.5317
0.1171 0.3617 0.3354 0.3143 0.3143 0.3018 0.2779 0.2649 0.2460 0.2413
0.2060 0.1984 0.1864 0.1691 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.03381531
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403613.07853172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81097531
PAW double counting = 62200.23581324 -60578.70881865
entropy T*S EENTRO = -0.00104012
eigenvalues EBANDS = -2381.84737529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12449610 eV
energy without entropy = -413.12345599 energy(sigma->0) = -413.12414940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.8683829E-01 (-0.5902515E-03)
number of electron 674.0000010 magnetization 1.0031323
augmentation part 200.2026854 magnetization 0.9132584
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.278431 electrons x Angstroem
Tr[quadrupol] -14378.051552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002268 eV
added-field ion interaction -18.962550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66928E-01 rms(broyden)= 0.66927E-01
rms(prec ) = 0.74958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
23.3264 2.8994 2.8994 2.0208 1.7565 1.7565 1.6785 1.6785 1.0054 1.0054
0.8757 0.8757 0.7056 0.7056 0.5974 0.5974 0.6172 0.6172 0.5980 0.5081
0.4181 0.1171 0.3515 0.3142 0.3142 0.3083 0.2919 0.2651 0.2473 0.2466
0.1984 0.2060 0.2057 0.1864 0.1691 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.68749629
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403594.03536403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65818047
PAW double counting = 62197.09576795 -60575.54654991
entropy T*S EENTRO = -0.00143208
eigenvalues EBANDS = -2404.50009890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21133439 eV
energy without entropy = -413.20990231 energy(sigma->0) = -413.21085703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.6848931E-01 (-0.7437380E-03)
number of electron 674.0000010 magnetization 0.4970059
augmentation part 200.2140922 magnetization 0.4850814
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.233946 electrons x Angstroem
Tr[quadrupol] -14377.296541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction -14.536876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61940E-01 rms(broyden)= 0.61939E-01
rms(prec ) = 0.72307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
23.4389 3.1452 3.1452 2.3635 1.7701 1.7701 1.6147 1.6147 1.0768 1.0768
1.1200 0.7764 0.7764 0.5972 0.5972 0.6709 0.6709 0.6121 0.6121 0.5166
0.5166 0.1171 0.3592 0.3337 0.3144 0.3144 0.3000 0.2780 0.2648 0.2451
0.2451 0.2060 0.1984 0.1864 0.1691 0.1717 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11383763
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403571.88569003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51470413
PAW double counting = 62194.79025804 -60573.22562990
entropy T*S EENTRO = -0.00110431
eigenvalues EBANDS = -2431.01686507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27982370 eV
energy without entropy = -413.27871938 energy(sigma->0) = -413.27945559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12588
total energy-change (2. order) :-0.1044813E+00 (-0.1790299E-02)
number of electron 674.0000010 magnetization 0.4075126
augmentation part 200.2399033 magnetization 0.4688130
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.142769 electrons x Angstroem
Tr[quadrupol] -14375.620969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -7.593423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41980E-01 rms(broyden)= 0.41978E-01
rms(prec ) = 0.46035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
23.3525 3.1741 3.1741 3.1113 1.7840 1.7840 1.5370 1.5370 1.5528 1.1165
1.1165 0.8071 0.8071 0.5973 0.5973 0.6230 0.6230 0.6511 0.6511 0.5967
0.5091 0.4325 0.1171 0.3530 0.3141 0.3141 0.3223 0.2982 0.2733 0.2646
0.2454 0.2431 0.2060 0.1984 0.1864 0.1691 0.1716 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05829493
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403529.52851012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27541376
PAW double counting = 62201.91616216 -60580.41118342
entropy T*S EENTRO = -0.00113533
eigenvalues EBANDS = -2480.12401284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38430504 eV
energy without entropy = -413.38316971 energy(sigma->0) = -413.38392660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12229
total energy-change (2. order) :-0.7812945E-01 (-0.1255599E-02)
number of electron 674.0000010 magnetization 0.1499125
augmentation part 200.2546301 magnetization 0.1986304
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.059201 electrons x Angstroem
Tr[quadrupol] -14374.010756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -2.265551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38179E-01 rms(broyden)= 0.38177E-01
rms(prec ) = 0.40763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
23.4366 5.6731 2.6646 2.6646 1.7898 1.7898 1.8456 1.6157 1.6157 1.0698
1.0698 0.8671 0.8671 0.5973 0.5973 0.6908 0.6908 0.6217 0.6217 0.5605
0.5605 0.5132 0.1171 0.3864 0.3520 0.3142 0.3142 0.3140 0.2979 0.2707
0.2647 0.2453 0.2432 0.2060 0.1984 0.1864 0.1691 0.1717 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38666153
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403493.63795812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10815789
PAW double counting = 62217.03896351 -60595.60016021
entropy T*S EENTRO = -0.00117126
eigenvalues EBANDS = -2521.18759366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46243449 eV
energy without entropy = -413.46126323 energy(sigma->0) = -413.46204407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11708
total energy-change (2. order) :-0.6861399E-01 (-0.7965422E-03)
number of electron 674.0000010 magnetization -0.0569851
augmentation part 200.2556725 magnetization -0.0046040
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.012486 electrons x Angstroem
Tr[quadrupol] -14372.828974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.366061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34228E-01 rms(broyden)= 0.34227E-01
rms(prec ) = 0.38108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
23.5647 7.3275 2.7015 2.7015 1.7833 1.7833 1.9401 1.6570 1.6570 1.0734
1.0734 0.9277 0.9277 0.7249 0.7249 0.5973 0.5973 0.6175 0.6175 0.6033
0.6033 0.4881 0.4881 0.1171 0.3555 0.3385 0.3142 0.3142 0.3066 0.2961
0.2646 0.2693 0.2453 0.2431 0.2060 0.1984 0.1864 0.1691 0.1717 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28624916
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403469.95069071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99989395
PAW double counting = 62224.45458407 -60602.99690276
entropy T*S EENTRO = -0.00117411
eigenvalues EBANDS = -2546.75367390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53104849 eV
energy without entropy = -413.52987438 energy(sigma->0) = -413.53065712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.7408190E-01 (-0.4143920E-03)
number of electron 674.0000010 magnetization -0.1068835
augmentation part 200.2522451 magnetization -0.0498740
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.000692 electrons x Angstroem
Tr[quadrupol] -14372.284216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.018235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28512E-01 rms(broyden)= 0.28511E-01
rms(prec ) = 0.30457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
23.6068 9.1383 2.8462 2.8462 1.7824 1.7824 1.9815 1.6053 1.6053 1.2471
1.0869 1.0869 0.8197 0.5973 0.5973 0.7393 0.7393 0.6214 0.6214 0.6198
0.6061 0.6061 0.5325 0.1171 0.3857 0.3522 0.3142 0.3142 0.3173 0.2984
0.2777 0.2650 0.2595 0.2452 0.2431 0.2060 0.1984 0.1864 0.1691 0.1717
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63408014
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403460.53405228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92142268
PAW double counting = 62224.50829554 -60603.00665088
entropy T*S EENTRO = -0.00111973
eigenvalues EBANDS = -2556.55777168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60513039 eV
energy without entropy = -413.60401066 energy(sigma->0) = -413.60475715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.6189258E-01 (-0.1952077E-03)
number of electron 674.0000010 magnetization -0.0552814
augmentation part 200.2488983 magnetization -0.0099265
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.003011 electrons x Angstroem
Tr[quadrupol] -14372.020302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.079280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24209E-01 rms(broyden)= 0.24209E-01
rms(prec ) = 0.25852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
23.4716 9.8530 2.9136 2.9136 1.7856 1.7856 1.9194 1.5727 1.5727 1.4498
1.0554 1.0554 1.0022 0.5973 0.5973 0.7317 0.7027 0.7027 0.6233 0.6233
0.6301 0.6301 0.4966 0.4966 0.1171 0.3675 0.3531 0.3142 0.3142 0.3149
0.2981 0.2733 0.2648 0.2513 0.2454 0.2428 0.2060 0.1984 0.1864 0.1691
0.1717 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57303434
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403457.57884387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86981001
PAW double counting = 62223.57849603 -60602.05404871
entropy T*S EENTRO = -0.00120611
eigenvalues EBANDS = -2559.48493047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66702297 eV
energy without entropy = -413.66581686 energy(sigma->0) = -413.66662094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.2306222E-01 (-0.5716351E-04)
number of electron 674.0000010 magnetization -0.0081742
augmentation part 200.2471513 magnetization 0.0241001
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.010258 electrons x Angstroem
Tr[quadrupol] -14371.924065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.698614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18452E-01 rms(broyden)= 0.18451E-01
rms(prec ) = 0.20020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
23.3179 10.4679 2.9950 2.9950 1.7898 1.7898 1.8209 1.8209 1.5663 1.5663
1.2342 1.0626 1.0626 0.5973 0.5973 0.7453 0.7453 0.6203 0.6203 0.7230
0.6644 0.6644 0.5282 0.5282 0.1171 0.3995 0.3566 0.3142 0.3142 0.3337
0.3137 0.2979 0.2720 0.2648 0.2489 0.2456 0.2427 0.2060 0.1984 0.1864
0.1691 0.1717 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95369777
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403458.80785582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86098065
PAW double counting = 62223.33637344 -60601.81159458
entropy T*S EENTRO = -0.00124736
eigenvalues EBANDS = -2557.65110510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69008519 eV
energy without entropy = -413.68883784 energy(sigma->0) = -413.68966941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.2463331E-01 (-0.6871030E-04)
number of electron 674.0000010 magnetization -0.0017826
augmentation part 200.2428204 magnetization 0.0209929
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.036248 electrons x Angstroem
Tr[quadrupol] -14371.958925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -3.225708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14913E-01 rms(broyden)= 0.14912E-01
rms(prec ) = 0.18590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
23.2250 10.8707 3.1232 3.1232 1.7920 1.7920 1.9507 1.9507 1.5828 1.5828
1.2922 1.0556 1.0556 0.8413 0.8413 0.7142 0.7142 0.5973 0.5973 0.6200
0.6200 0.5731 0.5731 0.5557 0.5205 0.1171 0.3828 0.3526 0.3141 0.3141
0.3235 0.3094 0.2963 0.2717 0.2646 0.2477 0.2451 0.2429 0.2060 0.1984
0.1864 0.1691 0.1717 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.42656794
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403463.23222968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86263776
PAW double counting = 62222.50029724 -60600.97410258
entropy T*S EENTRO = -0.00123971
eigenvalues EBANDS = -2550.72731529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71471851 eV
energy without entropy = -413.71347880 energy(sigma->0) = -413.71430527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10659
total energy-change (2. order) :-0.1485536E-01 (-0.3189662E-04)
number of electron 674.0000010 magnetization -0.0427942
augmentation part 200.2383020 magnetization -0.0235961
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.054741 electrons x Angstroem
Tr[quadrupol] -14372.046205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -5.524735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90896E-02 rms(broyden)= 0.90890E-02
rms(prec ) = 0.11076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
23.4092 10.4717 2.6605 2.3124 2.3124 1.7294 1.7294 1.4939 1.4939 1.2280
1.2280 0.9090 0.9090 0.6749 0.6749 0.7025 0.7025 0.6566 0.6566 0.5738
0.4050 0.1546 0.3536 0.3536 0.3557 0.1672 0.1698 0.1710 0.1866 0.1982
0.2074 0.3103 0.3103 0.3169 0.2984 0.2725 0.2653 0.2418 0.2507 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12749205
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403467.86239967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86898559
PAW double counting = 62220.84245619 -60599.30299277
entropy T*S EENTRO = -0.00118543
eigenvalues EBANDS = -2543.83259564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72957386 eV
energy without entropy = -413.72838843 energy(sigma->0) = -413.72917872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.1274564E-01 (-0.3957332E-04)
number of electron 674.0000010 magnetization -0.0335618
augmentation part 200.2326798 magnetization -0.0103348
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.074339 electrons x Angstroem
Tr[quadrupol] -14372.398953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -5.062851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91588E-02 rms(broyden)= 0.91578E-02
rms(prec ) = 0.11419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
23.3432 11.0713 2.8828 2.3259 2.3259 1.7266 1.7266 1.4735 1.4735 1.4650
1.0608 1.0608 1.0242 0.6768 0.6768 0.6988 0.6988 0.6695 0.6695 0.6102
0.5784 0.1117 0.3937 0.3576 0.3576 0.1672 0.1694 0.1713 0.1865 0.1983
0.2070 0.3218 0.3218 0.3133 0.2984 0.2726 0.2647 0.2647 0.2419 0.2479
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58930246
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403475.11378981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88182006
PAW double counting = 62217.29464556 -60595.73224766
entropy T*S EENTRO = -0.00115564
eigenvalues EBANDS = -2537.09156028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74231950 eV
energy without entropy = -413.74116386 energy(sigma->0) = -413.74193428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9721
total energy-change (2. order) :-0.1204491E-01 (-0.1194263E-04)
number of electron 674.0000010 magnetization -0.0146220
augmentation part 200.2313371 magnetization 0.0032124
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.084392 electrons x Angstroem
Tr[quadrupol] -14372.506279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -4.236733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48384E-02 rms(broyden)= 0.48376E-02
rms(prec ) = 0.56955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
23.3090 11.6069 3.1927 2.4013 1.7235 1.7235 2.0720 1.8205 1.5073 1.5073
1.1647 1.0693 1.0693 0.6746 0.6746 0.7292 0.7292 0.6587 0.6587 0.6298
0.6051 0.4605 0.1135 0.3943 0.3580 0.3580 0.1694 0.1673 0.1716 0.1869
0.1983 0.2067 0.3162 0.3162 0.3170 0.2995 0.2726 0.2673 0.2635 0.2420
0.2461 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41537283
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403476.74392210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87702217
PAW double counting = 62217.49578307 -60595.93563910
entropy T*S EENTRO = -0.00120755
eigenvalues EBANDS = -2536.29243956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75436441 eV
energy without entropy = -413.75315686 energy(sigma->0) = -413.75396189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9475
total energy-change (2. order) :-0.7631118E-02 (-0.1045531E-04)
number of electron 674.0000010 magnetization -0.0055553
augmentation part 200.2308279 magnetization 0.0057290
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.093436 electrons x Angstroem
Tr[quadrupol] -14372.400185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -7.478538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72211E-02 rms(broyden)= 0.72207E-02
rms(prec ) = 0.10438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
23.3089 11.7505 3.4225 2.6001 1.7226 1.7226 1.8269 1.8269 1.4926 1.4926
1.2963 1.1289 1.1289 0.6730 0.6730 0.7394 0.7394 0.6498 0.6498 0.6200
0.6200 0.5458 0.1031 0.3963 0.3775 0.1693 0.1673 0.1717 0.1869 0.1982
0.2067 0.3565 0.3362 0.3362 0.3123 0.3051 0.2973 0.2720 0.2655 0.2593
0.2420 0.2459 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.17352130
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403478.24218438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87434973
PAW double counting = 62217.20976281 -60595.65093094
entropy T*S EENTRO = -0.00123224
eigenvalues EBANDS = -2531.55594763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76199553 eV
energy without entropy = -413.76076329 energy(sigma->0) = -413.76158478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8165
total energy-change (2. order) :-0.3521888E-02 (-0.3674623E-05)
number of electron 674.0000010 magnetization -0.0024253
augmentation part 200.2305397 magnetization 0.0053955
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.098837 electrons x Angstroem
Tr[quadrupol] -14372.373129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -9.090388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56112E-02 rms(broyden)= 0.56110E-02
rms(prec ) = 0.82990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
23.3103 12.0503 3.8868 2.5610 1.7280 1.7280 1.8774 1.8774 1.7635 1.4755
1.4755 1.1071 1.1071 0.6762 0.6762 0.7713 0.7713 0.6731 0.6731 0.6667
0.6177 0.6177 0.5375 0.1063 0.3959 0.3577 0.3577 0.1694 0.1716 0.1673
0.1874 0.1983 0.2067 0.3288 0.3134 0.3076 0.3010 0.2940 0.2710 0.2655
0.2416 0.2433 0.2506 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.56164056
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403479.27305131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87320591
PAW double counting = 62216.77981944 -60595.22089881
entropy T*S EENTRO = -0.00123887
eigenvalues EBANDS = -2528.91566015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76551741 eV
energy without entropy = -413.76427855 energy(sigma->0) = -413.76510446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7765
total energy-change (2. order) :-0.2544326E-02 (-0.3270380E-05)
number of electron 674.0000010 magnetization -0.0113410
augmentation part 200.2304003 magnetization -0.0063973
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.104144 electrons x Angstroem
Tr[quadrupol] -14372.391372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction -10.199990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30081E-02 rms(broyden)= 0.30078E-02
rms(prec ) = 0.41207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
17.7104 10.6459 3.8326 2.6757 2.0908 1.6350 1.6350 1.4112 1.4112 1.3783
1.3783 0.7744 0.7744 0.6325 0.6325 0.6629 0.6629 0.6135 0.5593 0.0715
0.4498 0.4062 0.3759 0.3569 0.1673 0.1691 0.1716 0.1877 0.1985 0.3295
0.3133 0.3133 0.2993 0.2840 0.2714 0.2544 0.2506 0.2460 0.2424 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45200786
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403480.57648347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87327675
PAW double counting = 62216.01253418 -60594.45143379
entropy T*S EENTRO = -0.00123686
eigenvalues EBANDS = -2526.50739223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76806174 eV
energy without entropy = -413.76682488 energy(sigma->0) = -413.76764945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6346
total energy-change (2. order) :-0.3329395E-03 (-0.9849244E-06)
number of electron 674.0000010 magnetization 0.0068894
augmentation part 200.2307655 magnetization 0.0129999
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.106292 electrons x Angstroem
Tr[quadrupol] -14372.405664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -10.727463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24746E-02 rms(broyden)= 0.24743E-02
rms(prec ) = 0.30767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
17.3188 11.7015 3.9791 2.6414 1.7337 1.7337 2.1073 1.8282 1.3140 1.3140
1.3606 0.6173 0.6173 0.7804 0.7804 0.7164 0.7164 0.6131 0.6131 0.5690
0.0699 0.4255 0.3752 0.3621 0.1673 0.1691 0.1716 0.1877 0.1985 0.3473
0.3219 0.3219 0.3032 0.2956 0.2747 0.2697 0.2515 0.2493 0.2468 0.2437
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.92452080
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403481.16213495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87384360
PAW double counting = 62215.34305873 -60593.77952985
entropy T*S EENTRO = -0.00120582
eigenvalues EBANDS = -2525.39761300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76839468 eV
energy without entropy = -413.76718886 energy(sigma->0) = -413.76799274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6999
total energy-change (2. order) :-0.1168227E-02 (-0.1746053E-05)
number of electron 674.0000010 magnetization 0.0043474
augmentation part 200.2308115 magnetization 0.0051766
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.109862 electrons x Angstroem
Tr[quadrupol] -14372.449939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction -10.760032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17853E-02 rms(broyden)= 0.17850E-02
rms(prec ) = 0.23791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
17.3496 11.7535 4.4016 2.6517 1.7478 1.7478 2.1148 1.7347 1.6416 1.2963
1.2963 0.9322 0.9322 0.6201 0.6201 0.7031 0.7031 0.6924 0.6924 0.5655
0.0699 0.4876 0.3912 0.3664 0.3555 0.1673 0.1691 0.1716 0.1879 0.1986
0.3247 0.3120 0.3120 0.2972 0.2312 0.2791 0.2663 0.2713 0.2504 0.2466
0.2429 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.89192936
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403482.07411297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87443944
PAW double counting = 62215.06345928 -60593.49888542
entropy T*S EENTRO = -0.00123623
eigenvalues EBANDS = -2524.45582218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76956291 eV
energy without entropy = -413.76832668 energy(sigma->0) = -413.76915083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6447
total energy-change (2. order) :-0.4841335E-03 (-0.6418163E-06)
number of electron 674.0000010 magnetization -0.0015592
augmentation part 200.2308728 magnetization -0.0010211
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.112659 electrons x Angstroem
Tr[quadrupol] -14372.507127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -10.697782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95342E-03 rms(broyden)= 0.95290E-03
rms(prec ) = 0.11430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
17.3465 11.7465 4.8489 2.6578 1.7560 1.7560 2.1688 1.8444 1.8444 1.3218
1.3218 1.0644 0.8440 0.6191 0.6191 0.7185 0.7185 0.6958 0.6958 0.5693
0.0699 0.4808 0.4233 0.3978 0.1673 0.1691 0.1716 0.1879 0.1986 0.3663
0.3560 0.3246 0.3107 0.3107 0.2955 0.2797 0.2731 0.2666 0.2330 0.2504
0.2431 0.2444 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95416163
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403482.97648514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87520869
PAW double counting = 62214.73281383 -60593.16787506
entropy T*S EENTRO = -0.00123417
eigenvalues EBANDS = -2523.61730263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77004704 eV
energy without entropy = -413.76881286 energy(sigma->0) = -413.76963565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6041
total energy-change (2. order) :-0.2291090E-03 (-0.3058074E-06)
number of electron 674.0000010 magnetization 0.0003383
augmentation part 200.2309518 magnetization 0.0018052
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.114304 electrons x Angstroem
Tr[quadrupol] -14372.549400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -10.512964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68263E-03 rms(broyden)= 0.68196E-03
rms(prec ) = 0.75721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
17.3883 11.8287 5.1959 2.6718 2.3447 2.2228 1.7352 1.7352 1.3526 1.3526
1.4232 1.1950 0.9161 0.9161 0.6175 0.6175 0.7250 0.7250 0.6499 0.6499
0.5678 0.0693 0.4991 0.3939 0.1673 0.1691 0.1716 0.3666 0.1879 0.1985
0.3560 0.3248 0.3120 0.3120 0.2987 0.2814 0.2776 0.2708 0.2334 0.2566
0.2495 0.2431 0.2442 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.13896880
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403483.50933101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87569504
PAW double counting = 62214.59014141 -60593.02538935
entropy T*S EENTRO = -0.00122829
eigenvalues EBANDS = -2523.26979856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77027615 eV
energy without entropy = -413.76904786 energy(sigma->0) = -413.76986672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5872
total energy-change (2. order) :-0.3115084E-03 (-0.3901166E-06)
number of electron 674.0000010 magnetization -0.0004242
augmentation part 200.2309660 magnetization 0.0003913
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.113086 electrons x Angstroem
Tr[quadrupol] -14372.877465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -4.327673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19381E-02 rms(broyden)= 0.19378E-02
rms(prec ) = 0.28987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
12.5934 11.0896 5.1997 2.4964 2.4964 1.4874 1.4874 1.6485 1.6485 1.3982
0.9478 0.9478 0.8077 0.7731 0.7731 0.6326 0.6326 0.5717 0.5717 0.4863
0.0608 0.3901 0.3901 0.3365 0.3365 0.1873 0.1672 0.1691 0.1716 0.3199
0.3077 0.2822 0.2715 0.2365 0.2567 0.2567 0.2549 0.2403 0.2443 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32426706
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403483.95844587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87628529
PAW double counting = 62214.66725399 -60593.10331710
entropy T*S EENTRO = -0.00121837
eigenvalues EBANDS = -2529.00607846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77058766 eV
energy without entropy = -413.76936928 energy(sigma->0) = -413.77018153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3844
total energy-change (2. order) :-0.6910190E-04 (-0.9827035E-07)
number of electron 674.0000010 magnetization -0.0025557
augmentation part 200.2309263 magnetization -0.0017079
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.112901 electrons x Angstroem
Tr[quadrupol] -14373.037110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -1.288915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10717E-02 rms(broyden)= 0.10713E-02
rms(prec ) = 0.16248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
12.7355 10.7662 5.2943 2.4881 2.4881 1.4936 1.4936 1.7412 1.7412 1.6163
0.9985 0.9985 0.8200 0.7901 0.7901 0.6349 0.6349 0.6536 0.5853 0.0551
0.4805 0.4325 0.4003 0.3675 0.3366 0.3366 0.1672 0.1691 0.1715 0.1874
0.3189 0.3063 0.2814 0.2717 0.2339 0.2579 0.2579 0.2390 0.2502 0.2443
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36302659
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.08455130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87637494
PAW double counting = 62214.78570462 -60593.22257479
entropy T*S EENTRO = -0.00122218
eigenvalues EBANDS = -2531.91808046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77065676 eV
energy without entropy = -413.76943458 energy(sigma->0) = -413.77024936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5641
total energy-change (2. order) :-0.1475984E-03 (-0.2532374E-06)
number of electron 674.0000010 magnetization -0.0038725
augmentation part 200.2308729 magnetization -0.0026873
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.114155 electrons x Angstroem
Tr[quadrupol] -14373.113419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 0.059148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10140E-02 rms(broyden)= 0.10134E-02
rms(prec ) = 0.14202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
12.9108 10.6107 5.6656 2.5608 2.5608 1.4706 1.4706 1.9307 1.7179 1.7179
1.0070 1.0070 0.8437 0.8437 0.6338 0.6338 0.7369 0.7369 0.6588 0.0287
0.5711 0.4841 0.3938 0.3830 0.1672 0.1691 0.1716 0.1872 0.3363 0.3363
0.3323 0.3145 0.3071 0.2784 0.2717 0.2326 0.2578 0.2545 0.2393 0.2486
0.2448 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71108179
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.21468834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87638931
PAW double counting = 62214.83509109 -60593.27247820
entropy T*S EENTRO = -0.00122811
eigenvalues EBANDS = -2533.13563771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77080436 eV
energy without entropy = -413.76957624 energy(sigma->0) = -413.77039499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4062
total energy-change (2. order) :-0.1805422E-03 (-0.1149686E-06)
number of electron 674.0000010 magnetization -0.0037983
augmentation part 200.2308111 magnetization -0.0024790
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.115259 electrons x Angstroem
Tr[quadrupol] -14373.143371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 0.403610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10947E-02 rms(broyden)= 0.10943E-02
rms(prec ) = 0.15994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
12.8617 10.5368 5.8906 2.6850 2.6850 2.0646 1.4741 1.4741 1.7100 1.7100
1.0906 0.9769 0.9769 0.6259 0.6259 0.8123 0.7381 0.7381 0.7325 0.6346
0.0386 0.5202 0.4472 0.3954 0.3831 0.1672 0.1692 0.1716 0.1873 0.3351
0.3351 0.3279 0.3125 0.3066 0.2316 0.2769 0.2713 0.2594 0.2392 0.2529
0.2478 0.2442 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05553566
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.42238911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87657116
PAW double counting = 62214.83031106 -60593.26797371
entropy T*S EENTRO = -0.00122951
eigenvalues EBANDS = -2533.27247626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77098490 eV
energy without entropy = -413.76975539 energy(sigma->0) = -413.77057506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.8681340E-04 (-0.4345426E-07)
number of electron 674.0000010 magnetization -0.0020694
augmentation part 200.2308123 magnetization -0.0008070
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.115696 electrons x Angstroem
Tr[quadrupol] -14373.149601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction 0.405140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69269E-03 rms(broyden)= 0.69206E-03
rms(prec ) = 0.10059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
12.8641 10.5247 6.2869 2.9126 2.9126 2.0689 1.4403 1.4403 1.6713 1.6713
1.4355 0.9656 0.9656 0.6545 0.6545 0.8211 0.8211 0.7415 0.7415 0.6683
0.5577 0.0388 0.4642 0.4061 0.3820 0.3791 0.1672 0.1692 0.1716 0.1873
0.3357 0.3357 0.3271 0.3119 0.3059 0.2307 0.2765 0.2713 0.2580 0.2370
0.2516 0.2477 0.2448 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05706271
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.50932429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87657277
PAW double counting = 62214.81586080 -60593.25355957
entropy T*S EENTRO = -0.00122695
eigenvalues EBANDS = -2533.18712299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77107171 eV
energy without entropy = -413.76984476 energy(sigma->0) = -413.77066273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.6637914E-04 (-0.5676172E-07)
number of electron 674.0000010 magnetization 0.0000900
augmentation part 200.2308289 magnetization 0.0008693
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.116184 electrons x Angstroem
Tr[quadrupol] -14373.156862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 0.406847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25939E-03 rms(broyden)= 0.25769E-03
rms(prec ) = 0.34286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
11.9108 7.4018 7.4018 2.9583 2.5749 1.7942 1.7942 1.4490 1.4490 0.7068
0.7068 0.9074 0.9074 0.7800 0.7800 0.7591 0.6866 0.0443 0.6225 0.5748
0.5270 0.1716 0.1672 0.1879 0.3897 0.3897 0.3165 0.3165 0.3369 0.3298
0.3136 0.3031 0.2287 0.2770 0.2703 0.2410 0.2423 0.2491 0.2491 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05876633
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.60512588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87656048
PAW double counting = 62214.77868638 -60593.21623217
entropy T*S EENTRO = -0.00122547
eigenvalues EBANDS = -2533.09323358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77113809 eV
energy without entropy = -413.76991263 energy(sigma->0) = -413.77072960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.2546387E-04 (-0.4158744E-07)
number of electron 674.0000010 magnetization -0.0010768
augmentation part 200.2308029 magnetization -0.0008516
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.116665 electrons x Angstroem
Tr[quadrupol] -14373.142898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction 0.060449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33341E-03 rms(broyden)= 0.33211E-03
rms(prec ) = 0.49247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
12.0039 7.4843 7.4843 3.2698 2.5780 1.7955 1.7955 1.4707 1.4707 0.7159
0.7159 1.0559 0.9647 0.7523 0.7523 0.7521 0.6864 0.6864 0.0483 0.5916
0.5916 0.4036 0.3926 0.3926 0.1717 0.1672 0.1873 0.3402 0.3402 0.3301
0.3130 0.3034 0.2181 0.2288 0.2772 0.2703 0.2416 0.2441 0.2492 0.2492
0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71236545
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.66047851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87660158
PAW double counting = 62214.79213031 -60593.22968691
entropy T*S EENTRO = -0.00122672
eigenvalues EBANDS = -2532.69153457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77116356 eV
energy without entropy = -413.76993683 energy(sigma->0) = -413.77075465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.3628908E-04 (-0.3108007E-07)
number of electron 674.0000010 magnetization -0.0004506
augmentation part 200.2308206 magnetization -0.0000185
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.117024 electrons x Angstroem
Tr[quadrupol] -14373.129294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction -0.288520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14419E-03 rms(broyden)= 0.14116E-03
rms(prec ) = 0.17405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
12.0620 7.8054 7.8054 3.5307 2.5642 1.7658 1.7658 1.6155 1.6155 1.2785
0.7139 0.7139 0.9081 0.7844 0.7844 0.7786 0.7786 0.7558 0.0364 0.5987
0.5987 0.4899 0.3879 0.3879 0.1715 0.1672 0.1889 0.1889 0.3310 0.3310
0.3437 0.3299 0.3099 0.3007 0.2289 0.2771 0.2709 0.2416 0.2434 0.2487
0.2487 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36339387
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.70858234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87654553
PAW double counting = 62214.75388019 -60593.19136160
entropy T*S EENTRO = -0.00122571
eigenvalues EBANDS = -2532.29451561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77119984 eV
energy without entropy = -413.76997414 energy(sigma->0) = -413.77079128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3083
total energy-change (2. order) :-0.2622946E-04 (-0.3134259E-07)
number of electron 674.0000010 magnetization -0.0004042
augmentation part 200.2308278 magnetization -0.0001656
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.117424 electrons x Angstroem
Tr[quadrupol] -14373.114641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -0.639854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87116E-04 rms(broyden)= 0.82033E-04
rms(prec ) = 0.95208E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
12.0496 7.9816 7.9816 3.6991 2.5772 1.7146 1.7146 1.7086 1.7086 1.2052
0.7107 0.7107 1.0149 0.8439 0.8439 0.8077 0.8077 0.7581 0.6778 0.0294
0.5887 0.4894 0.4142 0.3803 0.3803 0.1671 0.1715 0.1804 0.1877 0.3358
0.3358 0.3335 0.3131 0.3131 0.3012 0.2293 0.2772 0.2704 0.2393 0.2421
0.2471 0.2490 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01205732
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.74550392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87651901
PAW double counting = 62214.73887413 -60593.17631050
entropy T*S EENTRO = -0.00122592
eigenvalues EBANDS = -2531.90630201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77122607 eV
energy without entropy = -413.77000016 energy(sigma->0) = -413.77081743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) :-0.1502872E-04 (-0.1112135E-07)
number of electron 674.0000010 magnetization -0.0008934
augmentation part 200.2308352 magnetization -0.0006873
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.117699 electrons x Angstroem
Tr[quadrupol] -14373.097450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -0.992521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19990E-03 rms(broyden)= 0.19774E-03
rms(prec ) = 0.28969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
12.0761 8.2585 8.2585 3.9025 2.7375 1.7634 1.7634 1.6086 1.6086 1.2806
1.2806 0.7098 0.7098 0.7932 0.7932 0.8401 0.8401 0.8203 0.7607 0.0339
0.6282 0.5784 0.4757 0.3916 0.3916 0.3861 0.1671 0.1716 0.1770 0.1877
0.3286 0.3286 0.3308 0.3184 0.3034 0.2315 0.2841 0.2763 0.2702 0.2400
0.2423 0.2534 0.2470 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65938873
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.74198010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87645397
PAW double counting = 62214.73477621 -60593.17214768
entropy T*S EENTRO = -0.00122577
eigenvalues EBANDS = -2531.55717228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77124110 eV
energy without entropy = -413.77001534 energy(sigma->0) = -413.77083251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2732
total energy-change (2. order) :-0.1365014E-04 (-0.1800785E-07)
number of electron 674.0000010 magnetization 0.0004808
augmentation part 200.2308384 magnetization 0.0007596
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.117892 electrons x Angstroem
Tr[quadrupol] -14373.062151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -1.697630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23597E-03 rms(broyden)= 0.23414E-03
rms(prec ) = 0.34382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
11.5160 7.0098 4.5840 3.3228 2.6830 2.2550 1.5754 1.1699 1.1699 1.1797
1.0057 1.0057 0.9005 0.8213 0.0082 0.7502 0.6777 0.6530 0.6034 0.4970
0.4288 0.4015 0.4015 0.1671 0.1716 0.1752 0.2061 0.3253 0.3253 0.3271
0.3097 0.2289 0.2821 0.2821 0.2723 0.2723 0.2432 0.2464 0.2504 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95427854
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.73641521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87639190
PAW double counting = 62214.73660229 -60593.17394817
entropy T*S EENTRO = -0.00122600
eigenvalues EBANDS = -2530.85760392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77125475 eV
energy without entropy = -413.77002875 energy(sigma->0) = -413.77084609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2470
total energy-change (2. order) :-0.6071292E-05 (-0.9366397E-08)
number of electron 674.0000010 magnetization 0.0004808
augmentation part 200.2308384 magnetization 0.0007596
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117954 electrons x Angstroem
Tr[quadrupol] -14373.027041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -2.402390 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24951742
Ewald energy TEWEN = 353571.48003250
-Hartree energ DENC = -403484.74127455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87641785
PAW double counting = 62214.73463418 -60593.17185787
entropy T*S EENTRO = -0.00122574
eigenvalues EBANDS = -2530.14813793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77126082 eV
energy without entropy = -413.77003508 energy(sigma->0) = -413.77085224
--------------------------------------------------------------------------------------------------------
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 -73.8609 2 -73.8491 3 -73.8562 4 -73.8658 5 -73.8602
6 -73.8638 7 -73.8605 8 -73.8627 9 -73.8704 10 -73.8513
11 -73.8601 12 -73.8491 13 -73.8655 14 -73.8599 15 -73.8658
16 -73.8553 17 -74.3734 18 -74.3879 19 -74.3654 20 -74.3750
21 -74.3700 22 -74.3824 23 -74.3705 24 -74.3907 25 -74.3748
26 -74.3719 27 -74.3787 28 -74.3720 29 -74.3870 30 -74.3801
31 -74.3810 32 -74.3828 33 -74.3896 34 -74.3709 35 -74.4007
36 -74.3765 37 -74.3720 38 -74.3641 39 -74.3750 40 -74.3768
41 -74.3762 42 -74.3749 43 -74.3810 44 -74.3726 45 -74.3665
46 -74.3771 47 -74.4040 48 -74.3665 49 -73.8682 50 -73.8496
51 -73.8939 52 -73.8696 53 -73.9272 54 -73.8326 55 -73.8767
56 -73.8658 57 -73.8637 58 -73.8616 59 -73.8599 60 -73.8801
61 -73.8686 62 -73.9082 63 -73.8383 64 -73.8613 65 -38.7612
66 -39.4877 67 -39.7687 68 -40.2994 69 -74.9826 70 -76.2221
71 -77.5785 72 -76.5864 73 -95.0900
E-fermi : -0.2099 XC(G=0): -5.1305 alpha+bet : -5.3874
Fermi energy: -0.2098728289
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3263 1.00000
2 -21.9078 1.00000
3 -20.8808 1.00000
4 -18.8333 1.00000
5 -11.3619 1.00000
6 -9.8077 1.00000
7 -9.2567 1.00000
8 -9.0103 1.00000
9 -8.4473 1.00000
10 -7.9695 1.00000
11 -7.9692 1.00000
12 -7.9678 1.00000
13 -7.9657 1.00000
14 -7.9643 1.00000
15 -7.9586 1.00000
16 -7.6588 1.00000
17 -7.3276 1.00000
18 -7.2830 1.00000
19 -7.2690 1.00000
20 -7.0384 1.00000
21 -7.0364 1.00000
22 -7.0333 1.00000
23 -6.8976 1.00000
24 -6.8946 1.00000
25 -6.8935 1.00000
26 -6.8874 1.00000
27 -6.8806 1.00000
28 -6.8769 1.00000
29 -6.8755 1.00000
30 -6.8740 1.00000
31 -6.8725 1.00000
32 -6.4334 1.00000
33 -6.4324 1.00000
34 -6.4304 1.00000
35 -6.1516 1.00000
36 -6.1435 1.00000
37 -6.1328 1.00000
38 -6.1320 1.00000
39 -6.1293 1.00000
40 -6.1283 1.00000
41 -6.1253 1.00000
42 -6.1231 1.00000
43 -6.1221 1.00000
44 -6.1198 1.00000
45 -6.1190 1.00000
46 -6.1155 1.00000
47 -6.1143 1.00000
48 -6.1091 1.00000
49 -6.1079 1.00000
50 -6.0377 1.00000
51 -6.0286 1.00000
52 -6.0253 1.00000
53 -5.9696 1.00000
54 -5.9649 1.00000
55 -5.9632 1.00000
56 -5.9602 1.00000
57 -5.9583 1.00000
58 -5.9539 1.00000
59 -5.9028 1.00000
60 -5.7969 1.00000
61 -5.7731 1.00000
62 -5.7688 1.00000
63 -5.7680 1.00000
64 -5.7591 1.00000
65 -5.7335 1.00000
66 -5.6482 1.00000
67 -5.6443 1.00000
68 -5.6401 1.00000
69 -5.6394 1.00000
70 -5.6361 1.00000
71 -5.6347 1.00000
72 -5.3184 1.00000
73 -5.2975 1.00000
74 -5.2945 1.00000
75 -5.2917 1.00000
76 -5.2898 1.00000
77 -5.2886 1.00000
78 -5.2442 1.00000
79 -5.2053 1.00000
80 -5.1984 1.00000
81 -5.1473 1.00000
82 -5.1447 1.00000
83 -5.1400 1.00000
84 -5.1321 1.00000
85 -5.1289 1.00000
86 -5.1259 1.00000
87 -5.1011 1.00000
88 -5.0936 1.00000
89 -5.0906 1.00000
90 -5.0871 1.00000
91 -5.0868 1.00000
92 -5.0863 1.00000
93 -4.9980 1.00000
94 -4.6992 1.00000
95 -4.6986 1.00000
96 -4.6908 1.00000
97 -4.6787 1.00000
98 -4.6759 1.00000
99 -4.6709 1.00000
100 -4.6379 1.00000
101 -4.6318 1.00000
102 -4.6270 1.00000
103 -4.6243 1.00000
104 -4.6215 1.00000
105 -4.6194 1.00000
106 -4.6180 1.00000
107 -4.6156 1.00000
108 -4.6144 1.00000
109 -4.6128 1.00000
110 -4.6083 1.00000
111 -4.5764 1.00000
112 -4.5042 1.00000
113 -4.4900 1.00000
114 -4.4868 1.00000
115 -4.4853 1.00000
116 -4.4830 1.00000
117 -4.4811 1.00000
118 -4.4305 1.00000
119 -4.3341 1.00000
120 -4.2203 1.00000
121 -4.2035 1.00000
122 -4.1990 1.00000
123 -4.1975 1.00000
124 -4.1881 1.00000
125 -4.1854 1.00000
126 -4.1802 1.00000
127 -4.1730 1.00000
128 -4.1529 1.00000
129 -4.1147 1.00000
130 -4.1123 1.00000
131 -4.1000 1.00000
132 -4.0689 1.00000
133 -4.0516 1.00000
134 -4.0464 1.00000
135 -4.0366 1.00000
136 -4.0345 1.00000
137 -4.0288 1.00000
138 -4.0274 1.00000
139 -3.9000 1.00000
140 -3.8953 1.00000
141 -3.8947 1.00000
142 -3.8912 1.00000
143 -3.8874 1.00000
144 -3.8777 1.00000
145 -3.8737 1.00000
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148 -3.7612 1.00000
149 -3.7592 1.00000
150 -3.6729 1.00000
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160 -3.4113 1.00000
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162 -3.4081 1.00000
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166 -3.3230 1.00000
167 -3.3050 1.00000
168 -3.3013 1.00000
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170 -3.2946 1.00000
171 -3.2870 1.00000
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174 -3.2452 1.00000
175 -3.2304 1.00000
176 -3.2256 1.00000
177 -3.2164 1.00000
178 -3.2153 1.00000
179 -3.2132 1.00000
180 -3.2096 1.00000
181 -3.2083 1.00000
182 -3.2059 1.00000
183 -3.2015 1.00000
184 -3.1992 1.00000
185 -3.1970 1.00000
186 -3.1949 1.00000
187 -3.1919 1.00000
188 -3.1875 1.00000
189 -3.1846 1.00000
190 -3.1795 1.00000
191 -3.1765 1.00000
192 -3.1741 1.00000
193 -3.1565 1.00000
194 -3.1061 1.00000
195 -3.0742 1.00000
196 -3.0685 1.00000
197 -3.0637 1.00000
198 -3.0598 1.00000
199 -3.0457 1.00000
200 -3.0400 1.00000
201 -3.0112 1.00000
202 -3.0027 1.00000
203 -2.9969 1.00000
204 -2.9913 1.00000
205 -2.9811 1.00000
206 -2.9492 1.00000
207 -2.9288 1.00000
208 -2.9131 1.00000
209 -2.9032 1.00000
210 -2.9010 1.00000
211 -2.8846 1.00000
212 -2.8749 1.00000
213 -2.8727 1.00000
214 -2.8616 1.00000
215 -2.7158 1.00000
216 -2.5612 1.00000
217 -2.5072 1.00000
218 -2.5048 1.00000
219 -2.4957 1.00000
220 -2.4934 1.00000
221 -2.4905 1.00000
222 -2.4866 1.00000
223 -2.4444 1.00000
224 -2.4405 1.00000
225 -2.4355 1.00000
226 -2.4341 1.00000
227 -2.4327 1.00000
228 -2.4242 1.00000
229 -2.3812 1.00000
230 -2.3743 1.00000
231 -2.3686 1.00000
232 -2.3190 1.00000
233 -2.3116 1.00000
234 -2.2870 1.00000
235 -2.2354 1.00000
236 -2.2307 1.00000
237 -2.2283 1.00000
238 -2.2241 1.00000
239 -2.2224 1.00000
240 -2.2161 1.00000
241 -2.1894 1.00000
242 -2.1422 1.00000
243 -2.1387 1.00000
244 -2.1304 1.00000
245 -2.1106 1.00000
246 -2.0533 1.00000
247 -2.0311 1.00000
248 -1.8618 1.00000
249 -1.8499 1.00000
250 -1.8402 1.00000
251 -1.8379 1.00000
252 -1.8366 1.00000
253 -1.8314 1.00000
254 -1.7980 1.00000
255 -1.7775 1.00000
256 -1.7698 1.00000
257 -1.7614 1.00000
258 -1.7570 1.00000
259 -1.7534 1.00000
260 -1.7501 1.00000
261 -1.7478 1.00000
262 -1.7275 1.00000
263 -1.7223 1.00000
264 -1.7194 1.00000
265 -1.7160 1.00000
266 -1.7146 1.00000
267 -1.7098 1.00000
268 -1.5724 1.00000
269 -1.5563 1.00000
270 -1.5470 1.00000
271 -1.5432 1.00000
272 -1.5357 1.00000
273 -1.5342 1.00000
274 -1.5317 1.00000
275 -1.4782 1.00000
276 -1.4745 1.00000
277 -1.4733 1.00000
278 -1.4630 1.00000
279 -1.4510 1.00000
280 -1.4309 1.00000
281 -1.4225 1.00000
282 -1.4206 1.00000
283 -1.4164 1.00000
284 -1.4048 1.00000
285 -1.3971 1.00000
286 -1.3874 1.00000
287 -1.3663 1.00000
288 -1.2825 1.00000
289 -1.2735 1.00000
290 -1.2701 1.00000
291 -1.2649 1.00000
292 -1.2573 1.00000
293 -1.2534 1.00000
294 -1.2450 1.00000
295 -1.1541 1.00000
296 -1.1503 1.00000
297 -1.1474 1.00000
298 -0.9752 1.00000
299 -0.9662 1.00000
300 -0.9407 1.00000
301 -0.7504 1.00000
302 -0.7452 1.00000
303 -0.7426 1.00000
304 -0.7414 1.00000
305 -0.7379 1.00000
306 -0.7369 1.00000
307 -0.6779 1.00000
308 -0.6741 1.00000
309 -0.5935 1.00000
310 -0.5497 1.00000
311 -0.5463 1.00000
312 -0.5445 1.00000
313 -0.5396 1.00000
314 -0.5275 1.00000
315 -0.4907 1.00000
316 -0.4301 1.00000
317 -0.4183 1.00000
318 -0.3930 1.00000
319 -0.3430 1.00055
320 -0.3405 1.00069
321 -0.3389 1.00080
322 -0.2369 0.89121
323 -0.2227 0.70939
324 -0.1799 0.08031
325 -0.1786 0.06850
326 -0.1752 0.04251
327 -0.1717 0.01993
328 -0.1679 0.00069
329 -0.1673 -0.00191
330 -0.1641 -0.01382
331 -0.1626 -0.01861
332 -0.1619 -0.02030
333 -0.1534 -0.03384
334 -0.1512 -0.03503
335 -0.1452 -0.03479
336 -0.1082 -0.00717
337 -0.1074 -0.00679
338 -0.1037 -0.00525
339 0.0292 -0.00000
340 0.0515 -0.00000
341 0.0563 -0.00000
342 0.0615 -0.00000
343 0.0696 -0.00000
344 0.0700 -0.00000
345 0.0729 -0.00000
346 0.0819 -0.00000
347 0.0877 -0.00000
348 0.0916 -0.00000
349 0.0938 -0.00000
350 0.0958 -0.00000
351 0.0997 -0.00000
352 0.1023 -0.00000
353 0.1745 -0.00000
354 0.3746 -0.00000
355 0.3776 -0.00000
356 0.3790 -0.00000
357 0.4032 -0.00000
358 0.4039 -0.00000
359 0.4053 -0.00000
360 0.4569 -0.00000
361 0.7195 -0.00000
362 0.7448 -0.00000
363 0.7791 -0.00000
364 1.4342 0.00000
365 1.8570 0.00000
366 1.8590 0.00000
367 1.8605 0.00000
368 1.8611 0.00000
369 1.8627 0.00000
370 1.8652 0.00000
371 2.0480 0.00000
372 2.1566 0.00000
373 2.1661 0.00000
374 2.1706 0.00000
375 2.1818 0.00000
376 2.1893 0.00000
377 2.1999 0.00000
378 2.2245 0.00000
379 2.3048 0.00000
380 2.3831 0.00000
381 2.3873 0.00000
382 2.3989 0.00000
383 2.4014 0.00000
384 2.4117 0.00000
385 2.4523 0.00000
386 2.5239 0.00000
387 2.5318 0.00000
388 2.5396 0.00000
389 2.8640 0.00000
390 2.8705 0.00000
391 2.8810 0.00000
392 3.2497 0.00000
393 3.4940 0.00000
394 3.5050 0.00000
395 3.5190 0.00000
396 3.5391 0.00000
397 3.5734 0.00000
398 3.7208 0.00000
399 4.4410 0.00000
400 4.4667 0.00000
401 4.4923 0.00000
402 4.5220 0.00000
403 4.5800 0.00000
404 4.6716 0.00000
405 4.7829 0.00000
406 5.1937 0.00000
407 5.2786 0.00000
408 5.3309 0.00000
409 5.3710 0.00000
410 5.3992 0.00000
411 5.4102 0.00000
412 5.4169 0.00000
413 5.4463 0.00000
414 5.6399 0.00000
415 5.8001 0.00000
416 5.8106 0.00000
417 5.8399 0.00000
418 5.8689 0.00000
419 5.9259 0.00000
420 5.9440 0.00000
421 5.9743 0.00000
422 6.1227 0.00000
423 6.2086 0.00000
424 6.2606 0.00000
425 6.3688 0.00000
426 6.3977 0.00000
427 6.4095 0.00000
428 6.4174 0.00000
429 6.4397 0.00000
430 6.6172 0.00000
431 6.6839 0.00000
432 6.7213 0.00000
433 6.7922 0.00000
434 6.7988 0.00000
435 6.8346 0.00000
436 6.8601 0.00000
437 7.0279 0.00000
438 7.1709 0.00000
439 7.1767 0.00000
440 7.1848 0.00000
441 7.2146 0.00000
442 7.2478 0.00000
443 7.2631 0.00000
444 7.3023 0.00000
445 7.3477 0.00000
446 7.3746 0.00000
447 7.4032 0.00000
448 7.4985 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3262 1.00000
2 -21.9077 1.00000
3 -20.8807 1.00000
4 -18.8332 1.00000
5 -11.3618 1.00000
6 -9.5649 1.00000
7 -9.2563 1.00000
8 -9.0108 1.00000
9 -8.8811 1.00000
10 -8.2721 1.00000
11 -8.2710 1.00000
12 -8.2086 1.00000
13 -7.6687 1.00000
14 -7.5543 1.00000
15 -7.3825 1.00000
16 -7.3798 1.00000
17 -7.2695 1.00000
18 -7.2523 1.00000
19 -7.0883 1.00000
20 -7.0546 1.00000
21 -7.0462 1.00000
22 -7.0393 1.00000
23 -7.0377 1.00000
24 -6.8668 1.00000
25 -6.8639 1.00000
26 -6.8103 1.00000
27 -6.7087 1.00000
28 -6.7078 1.00000
29 -6.6720 1.00000
30 -6.6421 1.00000
31 -6.6399 1.00000
32 -6.5420 1.00000
33 -6.5381 1.00000
34 -6.5084 1.00000
35 -6.4274 1.00000
36 -6.4241 1.00000
37 -6.4194 1.00000
38 -6.3191 1.00000
39 -6.3084 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.75014
E6 (eV) : -19.9686
E8 (eV) : -17.7815
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389119.47187388383.51267************ -476.90818 -192.22493 -13.96460
Hartree399349.89739398815.09284************ -285.78627 -185.23342 35.80202
E(xc) -2991.08763 -2991.64437 -3009.42507 -0.69193 -0.16531 -0.18112
Local ************************806447.81054 736.72385 382.00172 -33.07080
n-local 308.21643 303.29766 240.01514 -1.07508 3.62570 0.57240
augment 3336.54376 3338.30177 3450.27429 0.72349 -1.34278 -0.11558
Kinetic 9863.51422 9873.91103 10154.46497 23.94424 -6.22992 9.51176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70082 -39.62890 -26.49044 0.01696 0.00939 0.03032
-------------------------------------------------------------------------------------
Total -61.41802 -61.37057 -1.75380 -3.05292 0.44045 -1.41559
in kB -31.81804 -31.79345 -0.90857 -1.58159 0.22818 -0.73336
external pressure = -21.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.748E+00 0.529E+00 0.287E+04 0.748E+00 -.536E+00 -.287E+04 0.413E-02 0.833E-02 -.997E+00 -.165E-03 -.113E-03 -.115E-02
0.530E+00 0.603E+00 0.288E+04 -.534E+00 -.587E+00 -.288E+04 0.914E-02 -.154E-01 -.105E+01 0.152E-04 -.149E-03 -.119E-02
0.330E+00 -.200E+01 0.106E+04 -.338E+00 0.202E+01 -.106E+04 0.950E-02 -.220E-01 -.363E+00 -.432E-03 -.739E-05 -.421E-02
-.168E+01 0.366E+00 0.107E+04 0.167E+01 -.327E+00 -.107E+04 -.463E-02 -.362E-01 -.431E+00 0.104E-03 0.330E-03 -.415E-02
-.234E+01 -.264E+01 0.107E+04 0.235E+01 0.268E+01 -.107E+04 -.124E-01 -.317E-01 -.362E+00 0.123E-03 0.301E-03 -.410E-02
0.312E+01 0.515E+00 0.108E+04 -.311E+01 -.475E+00 -.108E+04 0.654E-02 -.347E-01 -.307E+00 0.189E-03 -.282E-03 -.410E-02
-.136E+00 0.127E+01 0.106E+04 0.136E+00 -.128E+01 -.106E+04 -.592E-02 0.602E-02 -.371E+00 -.377E-03 0.185E-03 -.406E-02
0.252E+01 0.381E+01 0.107E+04 -.247E+01 -.382E+01 -.106E+04 -.500E-01 0.368E-02 -.396E+00 0.241E-03 -.111E-03 -.396E-02
0.432E+00 -.149E+01 0.107E+04 -.404E+00 0.149E+01 -.106E+04 -.314E-01 -.173E-01 -.351E+00 0.748E-03 0.770E-04 -.411E-02
0.108E+01 0.239E+01 0.106E+04 -.101E+01 -.239E+01 -.106E+04 -.591E-01 0.407E-02 -.435E+00 0.647E-03 0.227E-03 -.418E-02
-.320E+01 0.286E+00 0.107E+04 0.318E+01 -.237E+00 -.107E+04 0.171E-01 -.346E-01 -.394E+00 -.150E-03 0.150E-03 -.408E-02
-.514E+00 -.543E+01 0.107E+04 0.515E+00 0.543E+01 -.107E+04 0.492E-02 -.174E-03 -.333E+00 0.408E-03 -.224E-03 -.420E-02
0.172E+01 0.715E+00 0.108E+04 -.171E+01 -.717E+00 -.108E+04 -.668E-02 0.156E-01 -.305E+00 -.142E-03 -.468E-03 -.403E-02
0.235E+01 -.469E+01 0.107E+04 -.236E+01 0.469E+01 -.107E+04 0.108E-01 -.399E-02 -.345E+00 -.101E-03 -.535E-03 -.430E-02
-.259E+01 0.365E+01 0.106E+04 0.258E+01 -.365E+01 -.106E+04 0.113E-01 0.504E-02 -.397E+00 -.211E-03 0.322E-03 -.424E-02
-.248E+00 0.452E+00 0.106E+04 0.224E+00 -.474E+00 -.106E+04 0.313E-01 0.228E-01 -.418E+00 -.709E-03 0.762E-04 -.429E-02
-.597E+00 0.522E+01 0.107E+04 0.551E+00 -.522E+01 -.107E+04 0.404E-01 0.147E-02 -.415E+00 -.677E-03 -.108E-04 -.403E-02
0.815E-01 -.234E+01 0.105E+04 -.767E-01 0.224E+01 -.105E+04 -.957E-03 0.876E-01 -.502E+00 0.338E-03 -.301E-04 -.436E-02
0.940E+01 0.167E+02 -.746E+03 -.937E+01 -.167E+02 0.746E+03 -.727E-01 -.792E-03 0.244E+00 -.255E-03 -.244E-03 -.439E-02
0.139E+02 -.488E+01 -.733E+03 -.139E+02 0.487E+01 0.732E+03 0.347E-01 0.127E-01 0.373E+00 0.368E-05 -.628E-03 -.430E-02
0.822E+01 0.910E+01 -.763E+03 -.827E+01 -.910E+01 0.763E+03 0.693E-01 0.153E-02 0.403E+00 0.513E-03 -.409E-04 -.432E-02
0.216E+01 -.397E+01 -.764E+03 -.219E+01 0.393E+01 0.764E+03 0.245E-01 0.369E-01 0.419E+00 -.405E-04 -.509E-04 -.431E-02
0.280E+01 0.133E+02 -.779E+03 -.277E+01 -.133E+02 0.779E+03 -.217E-01 0.964E-02 0.356E+00 -.766E-03 0.187E-03 -.435E-02
-.419E+01 -.586E+01 -.781E+03 0.419E+01 0.585E+01 0.780E+03 0.912E-02 0.116E-01 0.400E+00 -.325E-03 0.226E-03 -.441E-02
0.227E+01 0.570E+01 -.781E+03 -.227E+01 -.572E+01 0.780E+03 -.155E-02 0.128E-01 0.387E+00 0.289E-03 0.118E-03 -.442E-02
0.696E+01 -.569E+01 -.773E+03 -.694E+01 0.576E+01 0.772E+03 -.222E-01 -.793E-01 0.401E+00 -.512E-03 -.196E-03 -.426E-02
-.152E+02 -.714E+01 -.746E+03 0.152E+02 0.710E+01 0.746E+03 -.282E-01 0.420E-01 0.351E+00 0.253E-04 0.290E-03 -.430E-02
-.746E+01 0.136E+02 -.743E+03 0.756E+01 -.137E+02 0.743E+03 -.113E+00 0.280E-01 0.460E+00 -.460E-03 0.181E-03 -.423E-02
-.170E+01 -.737E+01 -.720E+03 0.167E+01 0.737E+01 0.720E+03 0.339E-01 -.130E-01 0.297E+00 0.126E-04 -.277E-03 -.429E-02
-.916E+01 0.528E+01 -.771E+03 0.914E+01 -.534E+01 0.771E+03 0.273E-03 0.900E-01 0.381E+00 0.205E-03 0.385E-03 -.415E-02
-.648E+01 -.155E+02 -.755E+03 0.648E+01 0.156E+02 0.755E+03 0.763E-02 -.106E+00 0.427E+00 0.541E-03 0.627E-04 -.433E-02
-.197E+01 -.112E+01 -.786E+03 0.195E+01 0.114E+01 0.786E+03 0.262E-01 -.186E-01 0.370E+00 0.746E-03 0.137E-03 -.415E-02
0.401E+01 -.184E+02 -.775E+03 -.401E+01 0.183E+02 0.775E+03 0.135E-02 0.976E-01 0.181E+00 0.297E-03 -.368E-03 -.414E-02
-.295E+01 0.610E+01 -.783E+03 0.296E+01 -.609E+01 0.783E+03 -.176E-01 -.587E-02 0.359E+00 -.268E-03 0.222E-03 -.411E-02
0.105E+02 0.572E+02 -.243E+04 -.104E+02 -.577E+02 0.243E+04 -.104E-01 0.482E+00 0.133E+01 -.265E-03 -.820E-04 -.175E-02
0.246E+02 0.562E+02 -.261E+04 -.246E+02 -.564E+02 0.260E+04 0.143E-01 0.208E+00 0.952E+00 -.265E-03 0.119E-03 -.188E-02
0.650E+02 0.547E+02 -.250E+04 -.656E+02 -.555E+02 0.250E+04 0.566E+00 0.838E+00 0.217E+01 0.951E-04 -.275E-03 -.186E-02
-.949E+01 0.634E+02 -.258E+04 0.951E+01 -.635E+02 0.258E+04 -.212E-01 0.140E+00 0.815E+00 -.392E-03 0.233E-03 -.156E-02
0.219E+02 -.785E+02 -.246E+04 -.216E+02 0.793E+02 0.245E+04 -.334E+00 -.880E+00 0.237E+01 0.104E-03 -.382E-03 -.156E-02
0.126E+02 -.245E+02 -.262E+04 -.126E+02 0.246E+02 0.262E+04 0.662E-01 -.871E-01 0.878E+00 -.353E-05 -.932E-04 -.138E-02
0.507E+02 -.264E+02 -.257E+04 -.511E+02 0.266E+02 0.256E+04 0.390E+00 -.228E+00 0.122E+01 -.440E-04 -.360E-03 -.171E-02
0.801E+01 0.642E+01 -.264E+04 -.804E+01 -.639E+01 0.264E+04 0.212E-01 -.223E-01 0.959E+00 -.454E-03 0.132E-03 -.177E-02
0.105E+02 0.161E+02 -.264E+04 -.105E+02 -.162E+02 0.264E+04 0.510E-01 0.117E+00 0.954E+00 0.408E-03 0.863E-04 -.175E-02
-.308E+01 0.120E+02 -.262E+04 0.298E+01 -.121E+02 0.261E+04 0.102E+00 0.176E-01 0.971E+00 0.221E-03 -.101E-04 -.167E-02
-.262E+02 0.185E+02 -.263E+04 0.262E+02 -.185E+02 0.263E+04 0.431E-03 0.523E-01 0.915E+00 0.252E-03 0.215E-03 -.141E-02
-.729E+02 0.237E+02 -.252E+04 0.731E+02 -.238E+02 0.252E+04 -.276E+00 0.121E+00 0.642E+00 -.486E-04 0.197E-03 -.159E-02
-.140E+02 -.246E+02 -.263E+04 0.140E+02 0.246E+02 0.263E+04 -.410E-01 -.529E-01 0.981E+00 0.262E-04 0.184E-03 -.189E-02
-.418E+02 -.771E+02 -.246E+04 0.421E+02 0.772E+02 0.246E+04 -.336E+00 -.121E+00 0.747E+00 0.783E-04 0.308E-04 -.176E-02
-.618E+01 -.522E+02 -.262E+04 0.624E+01 0.524E+02 0.262E+04 -.583E-01 -.176E+00 0.986E+00 0.430E-03 -.290E-04 -.150E-02
-.373E+02 -.288E+02 -.261E+04 0.374E+02 0.289E+02 0.261E+04 -.340E-01 -.483E-01 0.989E+00 -.140E-03 0.386E-04 -.177E-02
-.143E+02 0.376E+02 -.246E+03 0.143E+02 -.371E+02 0.246E+03 0.201E+00 0.101E+00 0.185E+01 -.170E-04 0.112E-04 0.774E-04
-.369E+02 -.237E+02 -.232E+03 0.406E+02 0.254E+02 0.223E+03 -.231E+01 -.909E+00 0.752E+01 -.108E-04 -.354E-05 0.572E-04
-.313E+02 0.410E+02 -.314E+03 0.394E+02 -.456E+02 0.318E+03 -.701E+01 0.447E+01 -.321E+01 0.307E-04 -.216E-04 0.626E-04
0.238E+02 -.943E+02 -.333E+03 -.242E+02 0.104E+03 0.336E+03 0.551E+00 -.842E+01 -.307E+01 0.176E-04 -.816E-05 0.589E-04
-.695E+02 -.173E+03 -.168E+04 0.535E+02 0.176E+03 0.170E+04 0.143E+02 -.285E+01 -.192E+02 -.648E-04 -.407E-04 0.373E-03
0.169E+03 -.700E+01 -.181E+04 -.199E+03 -.132E+02 0.178E+04 0.294E+02 0.198E+02 0.236E+02 0.967E-04 -.138E-03 0.286E-03
-.245E+03 0.257E+03 -.162E+04 0.282E+03 -.287E+03 0.161E+04 -.351E+02 0.236E+02 0.483E+01 -.922E-04 0.778E-04 0.390E-03
0.276E+03 -.142E+02 -.166E+04 -.327E+03 0.247E+02 0.167E+04 0.485E+02 -.120E+02 -.142E+01 0.694E-04 -.478E-04 0.378E-03
-.111E+03 -.438E+02 -.177E+04 0.114E+03 0.511E+02 0.179E+04 -.283E+01 -.196E+01 -.147E+02 -.584E-04 -.193E-04 0.417E-03
-----------------------------------------------------------------------------------------------
-.457E+02 -.219E+02 0.300E+01 -.284E-13 0.178E-12 0.280E-10 0.457E+02 0.219E+02 -.281E+01 -.236E-04 -.177E-03 -.183E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00074 6.36635 0.02084 0.004397 -0.003107 -0.003288
9.61753 8.76692 0.01586 0.006003 -0.000886 0.002910
8.23198 6.36727 0.02330 -0.001853 -0.004589 -0.022472
6.84397 8.76710 0.02927 -0.000446 -0.000926 -0.010776
12.38529 3.96477 0.02185 0.005729 -0.001787 -0.007680
11.00290 1.56229 0.03118 -0.000768 0.000284 -0.001365
9.61734 3.96490 0.02527 -0.000695 -0.003431 -0.013595
2.68797 1.56442 0.02017 -0.001247 0.002167 0.002303
15.15908 8.76664 0.03320 0.003490 -0.001277 -0.002575
13.77086 6.36793 0.01784 0.003850 -0.002356 -0.006124
12.38608 8.76618 0.02278 0.003103 -0.000004 0.006427
5.45823 6.36718 0.01923 0.001062 -0.006220 -0.013280
8.23021 1.56236 0.02750 0.000010 0.002400 -0.001225
6.84659 3.96360 0.02237 -0.003673 0.000101 -0.007625
5.45910 1.56308 0.02587 0.003658 0.001050 -0.006764
4.07224 3.96394 0.01760 0.004454 0.000875 -0.016057
12.38656 7.16127 2.31810 0.000655 -0.002310 0.001080
11.00272 4.75718 2.31982 -0.010954 0.002636 0.001281
9.61795 7.16394 2.31573 -0.007274 0.004073 -0.004635
13.77143 4.75957 2.30625 0.013963 0.004897 0.013412
11.00283 9.56056 2.32331 -0.006645 -0.004293 0.008960
4.07585 2.36046 2.31899 -0.003005 -0.002008 -0.014088
8.23425 9.56501 2.31551 -0.002059 -0.011701 0.014448
12.39084 2.35564 2.32135 0.006112 0.004288 0.001215
8.23173 4.75931 2.31486 -0.003163 0.014219 -0.010433
6.84220 7.16052 2.31644 0.005751 0.003747 0.001065
5.45803 4.75738 2.30712 -0.001294 0.013110 0.020420
15.15911 7.15903 2.31868 0.007173 -0.005761 0.006092
9.61851 2.35438 2.32291 0.001980 -0.000198 -0.000228
13.77183 9.56002 2.32768 0.006301 0.001138 -0.000572
6.84531 2.35846 2.32280 -0.007093 -0.005518 -0.007704
16.54600 9.55391 2.33675 0.004156 -0.010995 0.005382
5.46171 3.15067 4.57549 -0.033429 -0.002491 -0.064557
4.06664 5.55068 4.55411 0.016766 0.003444 -0.005730
2.67912 3.14999 4.57025 0.024923 0.007687 0.000804
12.38242 5.54955 4.57002 -0.000060 0.002040 -0.019971
6.84526 0.75478 4.58830 0.005704 0.004140 -0.019373
11.00079 7.95560 4.58299 0.002648 0.001285 -0.020608
4.07175 0.75779 4.58302 -0.000945 -0.002134 -0.019995
13.77302 7.96169 4.57834 -0.004197 -0.013012 -0.009371
9.62111 5.55196 4.56922 -0.010145 -0.000742 -0.017827
8.24164 3.14876 4.57194 -0.016975 0.016626 0.004867
6.84394 5.55507 4.55784 -0.001619 -0.019371 0.019124
11.00459 3.14291 4.58182 -0.018919 0.025229 -0.015594
8.22935 7.97095 4.56539 0.005253 -0.022407 -0.015837
1.29826 0.75319 4.58891 0.001230 -0.007343 -0.021001
5.45829 7.94835 4.59677 -0.002682 -0.014358 -0.011694
9.61855 0.75005 4.59323 -0.008659 0.002383 -0.019019
6.84642 3.93329 6.84077 0.049973 0.002181 0.094650
5.45275 1.53931 6.88600 0.013217 0.027674 -0.014839
4.04544 3.93424 6.83648 0.054399 0.000485 0.004196
8.23013 1.54284 6.88879 -0.004734 0.050417 0.072335
5.45368 6.34515 6.85576 -0.005833 -0.051565 0.043324
15.15199 8.75176 6.89459 0.002745 -0.001953 -0.005748
13.75238 6.35606 6.84061 -0.002120 0.000517 0.013171
12.38325 8.75251 6.88792 -0.004052 0.003199 -0.011209
2.67727 1.54298 6.88565 0.004131 -0.003765 -0.013955
12.37701 3.94734 6.87892 -0.000067 0.001323 -0.016807
10.99788 1.54596 6.89628 -0.000735 0.002203 -0.026813
9.62717 3.94676 6.87490 -0.139937 -0.026618 0.181104
9.61552 8.75599 6.88335 -0.002199 -0.009356 -0.021695
8.24591 6.37101 6.82530 -0.063049 -0.047066 0.029579
6.84530 8.75584 6.88999 -0.003072 -0.010289 -0.025755
11.00040 6.35330 6.88237 0.002019 -0.001592 -0.041206
8.35572 3.54968 9.43703 0.163633 0.604874 2.287689
8.11671 5.33162 8.77500 1.399958 0.733196 -1.291398
5.52013 4.84870 9.58215 1.092803 -0.095095 0.688636
4.72393 6.19528 9.56620 0.147810 0.895288 0.634146
7.80843 5.21055 9.67668 -1.668396 0.179519 0.502805
4.75757 5.30602 9.22592 -1.284978 -0.452250 -1.279487
8.62458 3.46223 10.75050 1.918740 -5.585640 -3.753302
6.33144 4.59915 11.36387 -1.921658 -1.528091 0.150048
7.73629 4.36718 11.41466 0.260829 5.343815 2.101806
-----------------------------------------------------------------------------------
total drift: -0.000253 0.000095 0.004792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.5213978079 eV
energy without entropy= -451.5201720673 energy(sigma->0) = -451.52098923
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.838
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.200 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.199 7.837
49 0.372 0.215 7.215 7.802
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.210 7.790
52 0.375 0.216 7.202 7.793
53 0.361 0.215 7.204 7.781
54 0.374 0.213 7.206 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.214 7.202 7.792
60 0.376 0.218 7.204 7.798
61 0.376 0.215 7.202 7.793
62 0.380 0.223 7.213 7.816
63 0.374 0.213 7.206 7.792
64 0.375 0.215 7.203 7.793
65 0.726 0.281 0.131 1.138
66 1.187 0.766 0.372 2.325
67 1.183 0.688 0.373 2.244
68 1.203 0.662 0.371 2.237
69 0.150 0.636 0.000 0.786
70 0.146 0.646 0.000 0.792
71 0.154 0.634 0.000 0.788
72 0.155 0.629 0.000 0.784
73 0.518 0.686 0.128 1.332
--------------------------------------------------
tot 29.10 21.24 462.21 512.55
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): 5812.512
User time (sec): 4710.563
System time (sec): 1101.949
Elapsed time (sec): 5822.045
Maximum memory used (kb): 214428.
Average memory used (kb): N/A
Minor page faults: 157625
Major page faults: 0
Voluntary context switches: 3817