iterations/neb2_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 2024.10.01 15:08:22
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 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 8 2.77 6 2.77 1 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 8 2.77 5 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 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 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- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 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 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 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 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 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 2.76 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 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 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 35 2.77 36 2.77 43 2.78 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 22 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.77 19 2.77 42 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 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 34 2.78 41 2.78 42 2.78
45 2.78 62 2.78 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80
62 2.81
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 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 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 66 2.73 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80
42 2.80 41 2.82
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 0.663 0.235- 66 2.19 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.78 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.565 0.377 0.333- 71 1.08 66 1.97 73 1.97
66 0.469 0.561 0.302- 69 1.12 65 1.97 62 2.19 60 2.73
67 0.245 0.509 0.331- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.415 0.538 0.331- 66 1.12
70 0.151 0.552 0.317- 68 0.98 67 0.99
71 0.596 0.342 0.368- 65 1.08
72 0.348 0.458 0.397-
73 0.466 0.479 0.389- 65 1.97
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660847810 0.662976060 0.000653150
0.411052700 0.913036280 0.000567070
0.410982320 0.663080000 0.000613460
0.160824780 0.913061550 0.000891030
0.910842830 0.412891550 0.000694820
0.911137830 0.162719400 0.001051470
0.661050860 0.412876550 0.000726190
0.160985730 0.163018660 0.000681990
0.910918720 0.913004730 0.001085830
0.910644060 0.663148410 0.000565670
0.660819540 0.912972670 0.000815280
0.160883530 0.663047020 0.000533280
0.661031180 0.162754130 0.000901410
0.411134030 0.412824810 0.000665860
0.411078600 0.162779260 0.000829900
0.160967760 0.412869050 0.000494180
0.744439080 0.745787920 0.079732770
0.744686460 0.495485310 0.079717130
0.494442150 0.746123310 0.079604340
0.994516290 0.495755310 0.079405080
0.494561440 0.995772260 0.079947730
0.244684860 0.245903560 0.079718850
0.244562910 0.996200730 0.079647180
0.994975790 0.245552430 0.079899560
0.494509630 0.495810710 0.079552990
0.244371270 0.745793980 0.079648220
0.244492150 0.495693970 0.079367640
0.994639060 0.745589210 0.079752050
0.744899550 0.245373290 0.079900450
0.744479770 0.995705830 0.080065500
0.494586190 0.245672320 0.079837050
0.994955350 0.995079850 0.080353760
0.328368360 0.328245690 0.157239060
0.077845670 0.578322420 0.156759620
0.077818030 0.328284400 0.157341970
0.827905700 0.578093790 0.157172860
0.578142980 0.078755370 0.157804040
0.578021550 0.828665240 0.157588800
0.327856820 0.078897170 0.157631160
0.827732970 0.829153060 0.157516700
0.578514340 0.578322460 0.157125610
0.578993020 0.328218200 0.157283040
0.328046400 0.578520680 0.156866800
0.828551640 0.327810380 0.157580670
0.327432250 0.829907930 0.157026040
0.077923090 0.078516120 0.157788510
0.078464060 0.827809630 0.158065110
0.828343950 0.078327650 0.157956620
0.412691160 0.409858460 0.235420770
0.411750440 0.160759830 0.236858480
0.160672490 0.409823610 0.235286180
0.661754670 0.161210940 0.237068830
0.161439690 0.660754530 0.235949000
0.910910080 0.911671190 0.237160110
0.909306430 0.662147710 0.235451570
0.660997960 0.911858410 0.236933480
0.161278210 0.160778080 0.236848540
0.910738790 0.411277600 0.236608890
0.911307050 0.161302430 0.237092140
0.662073020 0.411127150 0.236721020
0.411351030 0.911822020 0.236702640
0.411861740 0.663301650 0.234866220
0.161609290 0.911758300 0.236880510
0.661306830 0.661625860 0.236615680
0.564845560 0.377279430 0.332536650
0.469218770 0.561363060 0.302423630
0.245247430 0.509127450 0.330710950
0.101143100 0.645225530 0.330213490
0.415177140 0.538006220 0.330823780
0.150806410 0.551606240 0.317139480
0.595662110 0.341730390 0.367513580
0.347743580 0.458175860 0.396552160
0.466306130 0.478517170 0.388736140
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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 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)
0.66084781 0.66297606 0.00065315
0.41105270 0.91303628 0.00056707
0.41098232 0.66308000 0.00061346
0.16082478 0.91306155 0.00089103
0.91084283 0.41289155 0.00069482
0.91113783 0.16271940 0.00105147
0.66105086 0.41287655 0.00072619
0.16098573 0.16301866 0.00068199
0.91091872 0.91300473 0.00108583
0.91064406 0.66314841 0.00056567
0.66081954 0.91297267 0.00081528
0.16088353 0.66304702 0.00053328
0.66103118 0.16275413 0.00090141
0.41113403 0.41282481 0.00066586
0.41107860 0.16277926 0.00082990
0.16096776 0.41286905 0.00049418
0.74443908 0.74578792 0.07973277
0.74468646 0.49548531 0.07971713
0.49444215 0.74612331 0.07960434
0.99451629 0.49575531 0.07940508
0.49456144 0.99577226 0.07994773
0.24468486 0.24590356 0.07971885
0.24456291 0.99620073 0.07964718
0.99497579 0.24555243 0.07989956
0.49450963 0.49581071 0.07955299
0.24437127 0.74579398 0.07964822
0.24449215 0.49569397 0.07936764
0.99463906 0.74558921 0.07975205
0.74489955 0.24537329 0.07990045
0.74447977 0.99570583 0.08006550
0.49458619 0.24567232 0.07983705
0.99495535 0.99507985 0.08035376
0.32836836 0.32824569 0.15723906
0.07784567 0.57832242 0.15675962
0.07781803 0.32828440 0.15734197
0.82790570 0.57809379 0.15717286
0.57814298 0.07875537 0.15780404
0.57802155 0.82866524 0.15758880
0.32785682 0.07889717 0.15763116
0.82773297 0.82915306 0.15751670
0.57851434 0.57832246 0.15712561
0.57899302 0.32821820 0.15728304
0.32804640 0.57852068 0.15686680
0.82855164 0.32781038 0.15758067
0.32743225 0.82990793 0.15702604
0.07792309 0.07851612 0.15778851
0.07846406 0.82780963 0.15806511
0.82834395 0.07832765 0.15795662
0.41269116 0.40985846 0.23542077
0.41175044 0.16075983 0.23685848
0.16067249 0.40982361 0.23528618
0.66175467 0.16121094 0.23706883
0.16143969 0.66075453 0.23594900
0.91091008 0.91167119 0.23716011
0.90930643 0.66214771 0.23545157
0.66099796 0.91185841 0.23693348
0.16127821 0.16077808 0.23684854
0.91073879 0.41127760 0.23660889
0.91130705 0.16130243 0.23709214
0.66207302 0.41112715 0.23672102
0.41135103 0.91182202 0.23670264
0.41186174 0.66330165 0.23486622
0.16160929 0.91175830 0.23688051
0.66130683 0.66162586 0.23661568
0.56484556 0.37727943 0.33253665
0.46921877 0.56136306 0.30242363
0.24524743 0.50912745 0.33071095
0.10114310 0.64522553 0.33021349
0.41517714 0.53800622 0.33082378
0.15080641 0.55160624 0.31713948
0.59566211 0.34173039 0.36751358
0.34774358 0.45817586 0.39655216
0.46630613 0.47851717 0.38873614
position of ions in cartesian coordinates (Angst):
11.00192686 6.36558871 0.01897558
9.61866983 8.76655099 0.01647475
8.23226963 6.36658669 0.01782249
6.84455826 8.76679362 0.02588657
12.38726563 3.96439321 0.02018620
11.00371969 1.56235623 0.03054774
9.61776416 3.96424918 0.02109757
2.68851815 1.56522958 0.01981345
15.16045895 8.76624806 0.03154598
13.77234804 6.36724353 0.01643408
12.38745691 8.76594023 0.02368585
5.45926681 6.36627003 0.01549307
8.23100508 1.56268969 0.02618813
6.84667472 3.96375240 0.01934484
5.45994541 1.56293097 0.02411060
4.07335183 3.96417717 0.01435712
12.38775815 7.16070979 2.31642930
11.00296106 4.75742019 2.31597492
9.61792668 7.16393005 2.31269810
13.77429585 4.76001260 2.30690912
11.00316547 9.56094350 2.32267441
4.07595016 2.36105196 2.31602489
8.23383225 9.56505747 2.31394271
12.39240336 2.35768057 2.32127495
8.23107968 4.76054453 2.31120626
6.84359050 7.16076797 2.31397292
5.45851402 4.75942365 2.30582140
15.16059849 7.15880186 2.31698943
9.61884032 2.35596055 2.32130081
13.77361648 9.56030567 2.32609591
6.84529907 2.35883170 2.31945889
16.54714381 9.55429530 2.33447056
5.46020006 3.15166291 4.56817399
4.06896795 5.55278371 4.55424510
2.68258848 3.15203458 4.57116378
12.38354025 5.55058851 4.56625072
6.84638914 0.75617254 4.58458802
11.00213002 7.95645938 4.57833478
4.07227785 0.75753404 4.57956544
13.77335949 7.96114320 4.57624010
9.61983109 5.55278409 4.56487800
8.23869794 3.15139896 4.56945172
6.84401718 5.55468731 4.55735894
11.00326839 3.14748326 4.57809859
8.23076058 7.96839112 4.56198525
1.29917553 0.75387538 4.58413684
5.45884361 7.94824421 4.59217274
9.61797095 0.75206577 4.58902084
6.84749465 3.93527088 6.83954126
5.45619942 1.54354134 6.88131020
4.05319596 3.93493627 6.83563110
8.23047174 1.54787269 6.88742138
5.45272460 6.34425861 6.85488762
15.15297075 8.75344402 6.89007328
13.75197054 6.35763527 6.84043607
12.38325819 8.75524162 6.88348913
2.67934030 1.54371657 6.88102142
12.37716530 3.94889681 6.87405901
10.99774092 1.54875114 6.88809859
9.61939904 3.94745225 6.87731666
9.61524619 8.75489222 6.87678268
8.24324837 6.36871487 6.82343024
6.84603155 8.75428041 6.88195023
10.99953120 6.35262471 6.87425628
8.35381491 3.62246214 9.66099184
8.31406858 5.38994780 8.78613597
5.54135554 4.88840569 9.60795085
4.69813818 6.19515635 9.59349844
7.58543704 5.16568625 9.61122884
4.72977651 5.29626734 9.21366691
8.49841059 3.28113674 10.67715603
6.39527245 4.39919215 11.52079683
7.82252447 4.59449998 11.29372259
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224653E+04 (-0.2538256E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14369.245616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848337
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -404224.03074218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68143940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00079802
eigenvalues EBANDS = 2478.51095849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.65294218 eV
energy without entropy = 4224.65374020 energy(sigma->0) = 4224.65320819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4327422E+04 (-0.3925342E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14369.245616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848337
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -404224.03074218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68143940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00300259
eigenvalues EBANDS = -1848.91468563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.76890133 eV
energy without entropy = -102.77190392 energy(sigma->0) = -102.76990219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3231710E+03 (-0.3024928E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14369.245616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848337
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -404224.03074218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68143940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00676949
eigenvalues EBANDS = -2172.08941261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.93986141 eV
energy without entropy = -425.94663090 energy(sigma->0) = -425.94211791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8577762E+01 (-0.8474943E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14369.245616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848337
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -404224.03074218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68143940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01005339
eigenvalues EBANDS = -2180.67045811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.51762301 eV
energy without entropy = -434.52767640 energy(sigma->0) = -434.52097414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2973854E+00 (-0.2964726E+00)
number of electron 674.0000009 magnetization 69.7833454
augmentation part 188.6365832 magnetization 54.6287983
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14369.245616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98773E+01 rms(broyden)= 0.98769E+01
rms(prec ) = 0.99466E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848337
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -404224.03074218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68143940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01011506
eigenvalues EBANDS = -2180.96790513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81500836 eV
energy without entropy = -434.82512342 energy(sigma->0) = -434.81838005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) : 0.5706282E+02 (-0.1148726E+02)
number of electron 674.0000010 magnetization 66.5902479
augmentation part 198.5161850 magnetization 48.0646052
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.185207 electrons x Angstroem
Tr[quadrupol] -14359.872912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001003 eV
added-field ion interaction 1.584912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68043E+01 rms(broyden)= 0.68041E+01
rms(prec ) = 0.70335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
1.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23622677
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403487.56205497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.84275209
PAW double counting = 52002.06131426 -50293.27180641
entropy T*S EENTRO = 0.00098613
eigenvalues EBANDS = -2780.04128317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75218787 eV
energy without entropy = -377.75317401 energy(sigma->0) = -377.75251658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) :-0.1605745E+03 (-0.1907626E+02)
number of electron 674.0000009 magnetization 63.9440526
augmentation part 192.8235118 magnetization 50.7784550
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.705767 electrons x Angstroem
Tr[quadrupol] -14379.927578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.214180 eV
added-field ion interaction -47.373566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96824E+01 rms(broyden)= 0.96821E+01
rms(prec ) = 0.11471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
1.3740 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.06457201
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -404257.02274759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41586608
PAW double counting = 56881.48864603 -55216.88417592
entropy T*S EENTRO = 0.01081963
eigenvalues EBANDS = -2064.38136741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -538.32670973 eV
energy without entropy = -538.33752937 energy(sigma->0) = -538.33031628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) : 0.5783791E+02 (-0.9323654E+01)
number of electron 674.0000010 magnetization 62.4988590
augmentation part 198.7030776 magnetization 48.8017763
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.835014 electrons x Angstroem
Tr[quadrupol] -14376.183626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.235130 eV
added-field ion interaction 83.470794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77943E+01 rms(broyden)= 0.77936E+01
rms(prec ) = 0.98387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
1.6155 0.4546 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.88798230
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403791.94411137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66844785
PAW double counting = 59778.25964516 -58146.85365734
entropy T*S EENTRO = -0.00931226
eigenvalues EBANDS = -2572.47946776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.48879600 eV
energy without entropy = -480.47948374 energy(sigma->0) = -480.48569191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.5996657E+02 (-0.4173303E+01)
number of electron 674.0000009 magnetization 60.3035834
augmentation part 201.0888444 magnetization 50.4199207
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.709066 electrons x Angstroem
Tr[quadrupol] -14364.020036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.085451 eV
added-field ion interaction -55.418918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56878E+01 rms(broyden)= 0.56871E+01
rms(prec ) = 0.79001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
1.9530 0.7264 0.3153 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.14794936
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403578.69135593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20181250
PAW double counting = 60820.45465025 -59200.51279565
entropy T*S EENTRO = 0.01565151
eigenvalues EBANDS = -2576.11981216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.52222269 eV
energy without entropy = -420.53787421 energy(sigma->0) = -420.52743987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) : 0.1332736E+02 (-0.4707038E+01)
number of electron 674.0000010 magnetization 58.0144518
augmentation part 200.4788275 magnetization 41.3987067
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.210446 electrons x Angstroem
Tr[quadrupol] -14378.711705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042864 eV
added-field ion interaction 39.250433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49795E+01 rms(broyden)= 0.49792E+01
rms(prec ) = 0.61444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.2079 0.8157 0.3636 0.2618 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.85988778
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403853.03388614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19535686
PAW double counting = 61626.56974576 -60011.97024253
entropy T*S EENTRO = 0.00862796
eigenvalues EBANDS = -2377.80603002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.19486291 eV
energy without entropy = -407.20349086 energy(sigma->0) = -407.19773889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9628
total energy-change (2. order) : 0.2559894E+02 (-0.8446904E+00)
number of electron 674.0000010 magnetization 57.1349164
augmentation part 200.6280330 magnetization 42.5443886
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.189754 electrons x Angstroem
Tr[quadrupol] -14377.569976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001053 eV
added-field ion interaction 2.756125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33274E+01 rms(broyden)= 0.33274E+01
rms(prec ) = 0.38650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
1.9550 0.7875 0.7875 0.2769 0.2769 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.40738997
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403906.91226247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46548904
PAW double counting = 62235.69239301 -60625.05597529
entropy T*S EENTRO = 0.00864311
eigenvalues EBANDS = -2260.18327777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59592298 eV
energy without entropy = -381.60456609 energy(sigma->0) = -381.59880401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.5610178E+01 (-0.5737009E+00)
number of electron 674.0000010 magnetization 56.0215178
augmentation part 200.8754827 magnetization 41.0516777
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.268443 electrons x Angstroem
Tr[quadrupol] -14374.511695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002108 eV
added-field ion interaction 3.098139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26735E+01 rms(broyden)= 0.26734E+01
rms(prec ) = 0.32960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6589
1.8160 0.9087 0.9087 0.1139 0.2850 0.2850 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74834915
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403843.88148691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25003549
PAW double counting = 61713.66990173 -60095.41340176
entropy T*S EENTRO = 0.00135354
eigenvalues EBANDS = -2327.34217404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.98574538 eV
energy without entropy = -375.98709892 energy(sigma->0) = -375.98619656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.2656354E+01 (-0.3678619E+00)
number of electron 674.0000010 magnetization 54.7858450
augmentation part 200.8169525 magnetization 38.4743326
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.128122 electrons x Angstroem
Tr[quadrupol] -14372.779610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction 1.478669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15775E+01 rms(broyden)= 0.15774E+01
rms(prec ) = 0.17682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.9139 0.9112 0.9112 0.5602 0.2684 0.2684 0.1141 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13050678
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403807.51832385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.91208735
PAW double counting = 61528.66134612 -59906.94206551
entropy T*S EENTRO = -0.00289354
eigenvalues EBANDS = -2361.55172609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.32939131 eV
energy without entropy = -373.32649777 energy(sigma->0) = -373.32842680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) :-0.2002942E+01 (-0.1593928E+00)
number of electron 674.0000010 magnetization 53.6230344
augmentation part 200.7918767 magnetization 37.8049109
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.168876 electrons x Angstroem
Tr[quadrupol] -14372.449243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction -1.445161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12399E+01 rms(broyden)= 0.12398E+01
rms(prec ) = 0.13183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
1.9504 0.9087 0.9087 0.4972 0.3089 0.3089 0.1141 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20632323
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403804.54028689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40228377
PAW double counting = 61661.55188591 -60040.76992767
entropy T*S EENTRO = -0.01528964
eigenvalues EBANDS = -2360.14899955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.33233342 eV
energy without entropy = -375.31704378 energy(sigma->0) = -375.32723687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) :-0.4193182E+01 (-0.9085290E-01)
number of electron 674.0000010 magnetization 51.2612670
augmentation part 200.7714137 magnetization 35.0719410
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.250011 electrons x Angstroem
Tr[quadrupol] -14372.815526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction -1.393539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11777E+01 rms(broyden)= 0.11777E+01
rms(prec ) = 0.13250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
1.9918 0.9276 0.9276 0.6629 0.6629 0.3907 0.2715 0.2715 0.1141 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25695028
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403814.91955504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.25479058
PAW double counting = 61738.65751698 -60118.55966055
entropy T*S EENTRO = -0.00586062
eigenvalues EBANDS = -2350.19137418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.52551515 eV
energy without entropy = -379.51965452 energy(sigma->0) = -379.52356160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.5756844E+01 (-0.2255969E+00)
number of electron 674.0000010 magnetization 48.1726573
augmentation part 200.5881947 magnetization 32.5271189
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.129965 electrons x Angstroem
Tr[quadrupol] -14373.723724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction -1.112184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10961E+01 rms(broyden)= 0.10961E+01
rms(prec ) = 0.11609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
2.1467 1.3503 1.3503 0.8801 0.5704 0.5704 0.2770 0.2770 0.1141 0.2297
0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53964062
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403847.70057938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.59151609
PAW double counting = 61804.85273191 -60185.21704385
entropy T*S EENTRO = 0.00012683
eigenvalues EBANDS = -2319.33042833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.28235868 eV
energy without entropy = -385.28248552 energy(sigma->0) = -385.28240096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) :-0.5696206E+01 (-0.2187753E+00)
number of electron 674.0000010 magnetization 46.3777216
augmentation part 200.3709351 magnetization 31.4300098
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.008540 electrons x Angstroem
Tr[quadrupol] -14374.405401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.149515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10240E+01 rms(broyden)= 0.10239E+01
rms(prec ) = 0.10929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
2.2185 1.4119 1.4119 0.9968 0.5126 0.5126 0.4097 0.1141 0.2732 0.2732
0.1997 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50280138
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403876.38157536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.26542177
PAW double counting = 61823.79804513 -60204.07535891
entropy T*S EENTRO = -0.00308543
eigenvalues EBANDS = -2294.06649065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.97856465 eV
energy without entropy = -390.97547922 energy(sigma->0) = -390.97753618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.1456406E+01 (-0.5708324E-01)
number of electron 674.0000010 magnetization 44.2481892
augmentation part 200.2963200 magnetization 29.5500450
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.049031 electrons x Angstroem
Tr[quadrupol] -14374.307462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -1.004749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87031E+00 rms(broyden)= 0.87030E+00
rms(prec ) = 0.93309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.1661 1.4737 1.2375 1.2375 0.6345 0.6345 0.5356 0.1141 0.2742 0.2742
0.3035 0.2217 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64749912
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403878.41541981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.71725051
PAW double counting = 61764.35392758 -60143.76580145
entropy T*S EENTRO = -0.00369376
eigenvalues EBANDS = -2292.95041011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.43497051 eV
energy without entropy = -392.43127675 energy(sigma->0) = -392.43373926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2866783E+01 (-0.7747860E-01)
number of electron 674.0000010 magnetization 42.6006769
augmentation part 200.2266416 magnetization 28.6018692
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.085133 electrons x Angstroem
Tr[quadrupol] -14373.993120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -1.490548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72725E+00 rms(broyden)= 0.72724E+00
rms(prec ) = 0.81019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
2.0672 2.0672 1.0663 1.0663 0.7206 0.7206 0.4487 0.4487 0.1141 0.2768
0.2768 0.2003 0.2312 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16155808
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403874.29085349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.01965075
PAW double counting = 61633.63409518 -60011.26972305
entropy T*S EENTRO = 0.00226762
eigenvalues EBANDS = -2299.54042578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.30175327 eV
energy without entropy = -395.30402089 energy(sigma->0) = -395.30250915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.2291888E+01 (-0.4064075E-01)
number of electron 674.0000010 magnetization 41.9553677
augmentation part 200.1882840 magnetization 28.5016577
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.060504 electrons x Angstroem
Tr[quadrupol] -14373.950307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -0.517761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61784E+00 rms(broyden)= 0.61783E+00
rms(prec ) = 0.67156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
2.0811 2.0811 1.0475 1.0475 0.7673 0.7673 0.4561 0.4561 0.1141 0.2823
0.2823 0.2447 0.2447 0.1985 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13444984
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403873.80472139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.34881809
PAW double counting = 61565.99562558 -59942.68232922
entropy T*S EENTRO = -0.00762628
eigenvalues EBANDS = -2302.55953491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59364087 eV
energy without entropy = -397.58601459 energy(sigma->0) = -397.59109878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.9261888E+00 (-0.7337849E-02)
number of electron 674.0000010 magnetization 39.5499726
augmentation part 200.1821119 magnetization 26.3665542
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.071061 electrons x Angstroem
Tr[quadrupol] -14373.924026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -2.516271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59439E+00 rms(broyden)= 0.59439E+00
rms(prec ) = 0.64233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.2084 2.2084 1.0955 1.0955 0.9654 0.9654 0.5578 0.5578 0.5261 0.1141
0.3252 0.2752 0.2752 0.2433 0.2005 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13589977
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403873.98816248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.56293681
PAW double counting = 61559.70403033 -59936.28174374
entropy T*S EENTRO = -0.01248294
eigenvalues EBANDS = -2300.62198487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.51982970 eV
energy without entropy = -398.50734676 energy(sigma->0) = -398.51566872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.2085340E+01 (-0.4784312E-01)
number of electron 674.0000010 magnetization 34.8627347
augmentation part 200.1629502 magnetization 22.7309251
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.058898 electrons x Angstroem
Tr[quadrupol] -14374.182903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.788477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57073E+00 rms(broyden)= 0.57072E+00
rms(prec ) = 0.60708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7947
3.0741 2.1158 1.3765 1.3765 0.8845 0.8845 0.6049 0.6049 0.6421 0.1141
0.3597 0.2760 0.2760 0.2631 0.2425 0.2001 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86374030
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403877.14536330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.01853700
PAW double counting = 61550.31057785 -59926.75279968
entropy T*S EENTRO = -0.02122740
eigenvalues EBANDS = -2297.86031187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.60516967 eV
energy without entropy = -400.58394228 energy(sigma->0) = -400.59809388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13599
total energy-change (2. order) :-0.3555773E+01 (-0.1384430E+00)
number of electron 674.0000010 magnetization 29.7181043
augmentation part 200.1042036 magnetization 19.4394754
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.048267 electrons x Angstroem
Tr[quadrupol] -14374.554936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -2.285166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53211E+00 rms(broyden)= 0.53210E+00
rms(prec ) = 0.57377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
4.3416 2.1359 1.4836 1.4836 0.8574 0.8574 0.7228 0.6246 0.6246 0.4855
0.1141 0.2756 0.2756 0.3090 0.2610 0.2332 0.2006 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36708397
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403879.93190670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.36309265
PAW double counting = 61500.45612798 -59876.45203840
entropy T*S EENTRO = -0.01628549
eigenvalues EBANDS = -2296.92869361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16094218 eV
energy without entropy = -404.14465669 energy(sigma->0) = -404.15551368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13876
total energy-change (2. order) :-0.3698658E+01 (-0.1356774E+00)
number of electron 674.0000010 magnetization 24.5862938
augmentation part 199.9827676 magnetization 16.1909077
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.067491 electrons x Angstroem
Tr[quadrupol] -14374.782806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -3.195323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56076E+00 rms(broyden)= 0.56074E+00
rms(prec ) = 0.62250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
6.1271 2.1221 1.5566 1.5566 0.8862 0.8862 0.6304 0.6304 0.6873 0.5694
0.1141 0.3721 0.2758 0.2758 0.3044 0.2456 0.2158 0.1999 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45686231
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403876.39291892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.41171973
PAW double counting = 61424.02085292 -59799.50079105
entropy T*S EENTRO = -0.01973170
eigenvalues EBANDS = -2300.81727056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.85959985 eV
energy without entropy = -407.83986815 energy(sigma->0) = -407.85302262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13546
total energy-change (2. order) :-0.2399615E+01 (-0.9969138E-01)
number of electron 674.0000010 magnetization 22.5693101
augmentation part 199.9316787 magnetization 16.3890546
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.080273 electrons x Angstroem
Tr[quadrupol] -14374.967160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.081991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55250E+00 rms(broyden)= 0.55249E+00
rms(prec ) = 0.59926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9269
6.5987 2.1159 1.5818 1.5818 0.9058 0.9058 0.6336 0.6336 0.5659 0.5059
0.5059 0.1141 0.2761 0.2761 0.3167 0.2473 0.2201 0.2001 0.2074 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57013881
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403866.76485647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29725418
PAW double counting = 61362.10876343 -59737.50226569
entropy T*S EENTRO = -0.02850283
eigenvalues EBANDS = -2310.92142372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.25921488 eV
energy without entropy = -410.23071205 energy(sigma->0) = -410.24971393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.9891832E+00 (-0.1371137E-01)
number of electron 674.0000010 magnetization 24.1245363
augmentation part 199.9211749 magnetization 18.9998353
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.089055 electrons x Angstroem
Tr[quadrupol] -14374.998639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -3.153433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54835E+00 rms(broyden)= 0.54835E+00
rms(prec ) = 0.58782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
6.5372 2.1230 1.5295 1.5295 0.8766 0.8766 0.5823 0.7436 0.6263 0.6263
0.5690 0.5107 0.1141 0.2758 0.2758 0.3169 0.2544 0.2361 0.2124 0.2004
0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49865298
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403860.70381540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29561619
PAW double counting = 61347.43546605 -59723.00859756
entropy T*S EENTRO = -0.02769704
eigenvalues EBANDS = -2316.71970066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24839803 eV
energy without entropy = -411.22070099 energy(sigma->0) = -411.23916568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) : 0.2693169E+00 (-0.6237533E-02)
number of electron 674.0000010 magnetization 27.2286200
augmentation part 199.9367349 magnetization 21.0496714
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.068080 electrons x Angstroem
Tr[quadrupol] -14375.020972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -2.410698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49936E+00 rms(broyden)= 0.49935E+00
rms(prec ) = 0.52876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
6.4629 2.0333 2.1016 1.4812 1.4812 0.8635 0.8635 0.7956 0.6346 0.6346
0.6238 0.6238 0.1141 0.3601 0.2757 0.2757 0.3097 0.2536 0.2384 0.2124
0.2005 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24148459
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403866.61761428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63987378
PAW double counting = 61349.44202033 -59724.68577163
entropy T*S EENTRO = -0.02896533
eigenvalues EBANDS = -2311.95178600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97908113 eV
energy without entropy = -410.95011580 energy(sigma->0) = -410.96942602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11498
total energy-change (2. order) : 0.4635311E+00 (-0.1278809E-01)
number of electron 674.0000010 magnetization 29.3830377
augmentation part 199.9305825 magnetization 21.4507546
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.051599 electrons x Angstroem
Tr[quadrupol] -14375.058229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -1.981082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48692E+00 rms(broyden)= 0.48691E+00
rms(prec ) = 0.51408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
6.4108 3.2397 2.1061 1.4650 1.4650 0.8777 0.8777 0.6483 0.6483 0.6952
0.6801 0.6801 0.4039 0.1141 0.2757 0.2757 0.3217 0.2752 0.2534 0.2342
0.2005 0.2121 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67115861
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403875.31257743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35005292
PAW double counting = 61377.31194496 -59752.45486744
entropy T*S EENTRO = -0.01405825
eigenvalues EBANDS = -2304.04888081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51555003 eV
energy without entropy = -410.50149178 energy(sigma->0) = -410.51086395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10423
total energy-change (2. order) : 0.7783719E-01 (-0.4539308E-02)
number of electron 674.0000010 magnetization 31.0297383
augmentation part 199.9245600 magnetization 22.2531841
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.049977 electrons x Angstroem
Tr[quadrupol] -14375.086071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.067893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50843E+00 rms(broyden)= 0.50842E+00
rms(prec ) = 0.53286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
6.3235 3.8790 2.1128 1.4590 1.4590 0.8856 0.8856 0.6580 0.6580 0.6862
0.6862 0.6557 0.4228 0.1141 0.2757 0.2757 0.3299 0.2885 0.2536 0.2346
0.2122 0.2004 0.1812 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58435229
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403879.20428046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61481042
PAW double counting = 61398.38392269 -59773.58099424
entropy T*S EENTRO = -0.00752193
eigenvalues EBANDS = -2300.20967903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43771284 eV
energy without entropy = -410.43019092 energy(sigma->0) = -410.43520554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10097
total energy-change (2. order) : 0.1879020E+00 (-0.1950052E-02)
number of electron 674.0000010 magnetization 23.2695850
augmentation part 199.9180192 magnetization 14.0207916
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.047405 electrons x Angstroem
Tr[quadrupol] -14375.123879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -1.961484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54477E+00 rms(broyden)= 0.54477E+00
rms(prec ) = 0.56433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
7.4953 2.0782 1.6996 1.6996 1.4746 1.4746 0.9235 0.9235 0.8196 0.8196
0.6396 0.6396 0.6202 0.5191 0.1141 0.3496 0.2757 0.2757 0.3045 0.2534
0.2372 0.2123 0.2004 0.1815 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69076852
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403882.39284864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92609753
PAW double counting = 61413.66121170 -59788.89035604
entropy T*S EENTRO = -0.00852967
eigenvalues EBANDS = -2297.21783165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24981084 eV
energy without entropy = -410.24128116 energy(sigma->0) = -410.24696761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14549
total energy-change (2. order) :-0.1186955E+01 (-0.4222053E-01)
number of electron 674.0000010 magnetization 11.4517308
augmentation part 199.9220592 magnetization 5.3283771
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.041230 electrons x Angstroem
Tr[quadrupol] -14374.829957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.459967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55004E+00 rms(broyden)= 0.55003E+00
rms(prec ) = 0.57254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
11.4702 2.1898 2.1898 2.0968 1.4751 1.4751 1.0221 1.0221 0.9033 0.9033
0.6345 0.6345 0.5860 0.5860 0.1141 0.3692 0.2757 0.2757 0.3113 0.2836
0.2527 0.2377 0.2122 0.2005 0.1813 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19230148
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403856.65046094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42728407
PAW double counting = 61346.66201831 -59722.12312592
entropy T*S EENTRO = -0.02921224
eigenvalues EBANDS = -2322.89724805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43676586 eV
energy without entropy = -411.40755362 energy(sigma->0) = -411.42702845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15861
total energy-change (2. order) :-0.3824720E+00 (-0.8580244E-01)
number of electron 674.0000010 magnetization 5.3388603
augmentation part 199.9738068 magnetization 3.7279707
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.014745 electrons x Angstroem
Tr[quadrupol] -14374.196998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.522119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48929E+00 rms(broyden)= 0.48925E+00
rms(prec ) = 0.49617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
15.4609 2.2486 2.2486 2.1176 1.4698 1.4698 1.0692 1.0692 0.8322 0.8322
0.6423 0.6423 0.5806 0.5806 0.4456 0.1141 0.2757 0.2757 0.3274 0.3189
0.2741 0.2544 0.2363 0.2122 0.2005 0.1812 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13019266
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403805.68092303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67011722
PAW double counting = 61245.99558590 -59622.18162923
entropy T*S EENTRO = 0.01292421
eigenvalues EBANDS = -2373.74718303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81923788 eV
energy without entropy = -411.83216209 energy(sigma->0) = -411.82354595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13680
total energy-change (2. order) :-0.1549314E+01 (-0.1794831E-01)
number of electron 674.0000010 magnetization 5.1718708
augmentation part 200.0223899 magnetization 4.3551117
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.007148 electrons x Angstroem
Tr[quadrupol] -14373.742427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.210448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30404E+00 rms(broyden)= 0.30403E+00
rms(prec ) = 0.31147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
15.6021 2.2110 2.2110 2.0989 1.5015 1.5015 1.0888 1.0888 0.7626 0.7626
0.6619 0.6619 0.5695 0.5695 0.4202 0.1141 0.3512 0.3512 0.2757 0.2757
0.3033 0.2625 0.2409 0.2409 0.2124 0.2005 0.1812 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44186928
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403780.81828574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95557916
PAW double counting = 61206.05001245 -59582.49126625
entropy T*S EENTRO = 0.00661562
eigenvalues EBANDS = -2398.49475375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36855181 eV
energy without entropy = -413.37516744 energy(sigma->0) = -413.37075702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.1991039E+00 (-0.1125444E-02)
number of electron 674.0000010 magnetization 5.8576192
augmentation part 200.0270024 magnetization 5.1163668
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.010719 electrons x Angstroem
Tr[quadrupol] -14373.578134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.283609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26540E+00 rms(broyden)= 0.26540E+00
rms(prec ) = 0.27278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
15.8668 2.2761 2.2761 2.0205 1.5232 1.5232 1.1567 1.1567 0.7369 0.7369
0.7075 0.7075 0.6166 0.6166 0.5949 0.5949 0.1141 0.3700 0.2757 0.2757
0.3099 0.2936 0.2526 0.2407 0.2329 0.2123 0.2005 0.1812 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36870584
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403775.64696835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71172297
PAW double counting = 61223.99754530 -59600.64022391
entropy T*S EENTRO = 0.00513011
eigenvalues EBANDS = -2403.34524510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56765573 eV
energy without entropy = -413.57278584 energy(sigma->0) = -413.56936577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10613
total energy-change (2. order) :-0.1706656E+00 (-0.1543194E-02)
number of electron 674.0000010 magnetization 5.2345782
augmentation part 200.0393762 magnetization 4.4260393
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.009884 electrons x Angstroem
Tr[quadrupol] -14373.418293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.261530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26521E+00 rms(broyden)= 0.26521E+00
rms(prec ) = 0.27653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
18.1676 2.3330 2.3330 1.8179 1.8179 1.6408 1.2523 1.2523 0.9093 0.9093
0.7144 0.7144 0.6310 0.6310 0.6049 0.6049 0.1141 0.3889 0.2757 0.2757
0.3316 0.3072 0.2637 0.2528 0.2369 0.2122 0.2005 0.1872 0.1813 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39078580
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403769.37604219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46210982
PAW double counting = 61265.35833136 -59642.45149102
entropy T*S EENTRO = 0.00770526
eigenvalues EBANDS = -2409.11139782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73832138 eV
energy without entropy = -413.74602664 energy(sigma->0) = -413.74088980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.4414260E+00 (-0.3293524E-02)
number of electron 674.0000010 magnetization 2.3604523
augmentation part 200.0970992 magnetization 1.6910490
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.008720 electrons x Angstroem
Tr[quadrupol] -14372.837978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.152675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18465E+00 rms(broyden)= 0.18465E+00
rms(prec ) = 0.19292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
20.6994 2.1435 2.1435 2.0424 2.0424 1.4919 1.3417 1.3417 0.9515 0.9515
0.7190 0.7190 0.6453 0.6453 0.6237 0.6237 0.5525 0.1141 0.3581 0.2757
0.2757 0.3240 0.3032 0.2581 0.2490 0.2372 0.2123 0.2005 0.1812 0.1871
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80499092
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403745.32829686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72952107
PAW double counting = 61335.81705161 -59714.03687214
entropy T*S EENTRO = 0.00561754
eigenvalues EBANDS = -2432.15343697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17974740 eV
energy without entropy = -414.18536495 energy(sigma->0) = -414.18161992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.5575259E+00 (-0.3675434E-02)
number of electron 674.0000010 magnetization 1.1981194
augmentation part 200.1455449 magnetization 1.0500269
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.025593 electrons x Angstroem
Tr[quadrupol] -14372.266964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.219014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10504E+00 rms(broyden)= 0.10504E+00
rms(prec ) = 0.11314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
21.4020 2.1729 2.1729 2.0148 2.0148 1.4463 1.4463 1.4875 1.0252 1.0252
0.8007 0.8007 0.6343 0.6343 0.6564 0.6060 0.6060 0.1141 0.3862 0.3599
0.2757 0.2757 0.3048 0.3048 0.2529 0.2507 0.2366 0.2123 0.2005 0.1812
0.1871 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87131353
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403721.55844253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99979619
PAW double counting = 61327.54494357 -59706.12694830
entropy T*S EENTRO = -0.00195779
eigenvalues EBANDS = -2455.44765536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73727327 eV
energy without entropy = -414.73531548 energy(sigma->0) = -414.73662067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.6091539E+00 (-0.2517943E-02)
number of electron 674.0000010 magnetization 1.4857616
augmentation part 200.1700194 magnetization 1.5461992
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.063923 electrons x Angstroem
Tr[quadrupol] -14371.702770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 2.644955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94129E-01 rms(broyden)= 0.94126E-01
rms(prec ) = 0.10675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
21.6033 2.3219 2.3219 1.8690 1.8690 1.5355 1.5355 1.4230 1.0707 1.0707
0.8388 0.8388 0.6340 0.6340 0.6943 0.6240 0.6240 0.4906 0.1141 0.3997
0.2757 0.2757 0.3467 0.3112 0.2882 0.2552 0.2472 0.2368 0.2123 0.2005
0.1812 0.1871 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29715331
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403699.97475110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31078166
PAW double counting = 61326.00170769 -59704.73169365
entropy T*S EENTRO = -0.00179746
eigenvalues EBANDS = -2479.22950504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34642717 eV
energy without entropy = -415.34462971 energy(sigma->0) = -415.34582801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.2522289E+00 (-0.1498574E-02)
number of electron 674.0000010 magnetization 1.5151811
augmentation part 200.1747817 magnetization 1.5082530
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.080513 electrons x Angstroem
Tr[quadrupol] -14371.366762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 4.532519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91336E-01 rms(broyden)= 0.91335E-01
rms(prec ) = 0.10557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
22.0620 2.4365 2.4365 1.7968 1.7968 1.5023 1.5023 1.2518 1.1961 1.1961
0.8799 0.8799 0.6942 0.6942 0.6382 0.6382 0.6910 0.5455 0.4380 0.1141
0.3525 0.2757 0.2757 0.3123 0.2970 0.2586 0.2503 0.2005 0.2123 0.2377
0.2330 0.1871 0.1812 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18464798
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403688.31640993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04518199
PAW double counting = 61335.67592133 -59714.44561611
entropy T*S EENTRO = -0.00224841
eigenvalues EBANDS = -2492.72181037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59865611 eV
energy without entropy = -415.59640770 energy(sigma->0) = -415.59790664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.3270683E-01 (-0.1098928E-02)
number of electron 674.0000010 magnetization 1.0051498
augmentation part 200.1773011 magnetization 0.9749140
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.086235 electrons x Angstroem
Tr[quadrupol] -14370.996488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 5.369219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84147E-01 rms(broyden)= 0.84146E-01
rms(prec ) = 0.92566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
22.6102 2.4592 2.4592 1.8257 1.8257 1.5504 1.5504 1.3766 1.3766 0.9156
0.9156 0.9618 0.7459 0.7459 0.6367 0.6367 0.6081 0.5620 0.5620 0.1141
0.2757 0.2757 0.3496 0.3496 0.3079 0.2897 0.2541 0.2483 0.2368 0.2123
0.2005 0.1871 0.1812 0.1692 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02131991
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403676.93644616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00315362
PAW double counting = 61337.81539516 -59716.55388205
entropy T*S EENTRO = -0.00201946
eigenvalues EBANDS = -2504.96056139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63136294 eV
energy without entropy = -415.62934348 energy(sigma->0) = -415.63068979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.4312787E-01 (-0.1277959E-02)
number of electron 674.0000010 magnetization 0.4961395
augmentation part 200.1820127 magnetization 0.5334060
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.087083 electrons x Angstroem
Tr[quadrupol] -14370.484136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 5.422008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60102E-01 rms(broyden)= 0.60101E-01
rms(prec ) = 0.61899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
22.9442 2.6091 2.6091 2.2188 1.8774 1.8774 1.3748 1.3748 1.2518 0.9619
0.9619 0.8172 0.8172 0.8580 0.6312 0.6312 0.6955 0.6060 0.6060 0.4336
0.1141 0.3600 0.2757 0.2757 0.3176 0.3075 0.2807 0.2546 0.2474 0.2368
0.2123 0.2005 0.1871 0.1812 0.1693 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.07410413
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403661.69133617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94726941
PAW double counting = 61327.98675300 -59706.58760853
entropy T*S EENTRO = -0.00129661
eigenvalues EBANDS = -2520.38405347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67449081 eV
energy without entropy = -415.67319421 energy(sigma->0) = -415.67405861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.1223354E+00 (-0.1149323E-02)
number of electron 674.0000010 magnetization 0.6594132
augmentation part 200.1843989 magnetization 0.7617904
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.086434 electrons x Angstroem
Tr[quadrupol] -14369.991483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 5.123707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60485E-01 rms(broyden)= 0.60484E-01
rms(prec ) = 0.62896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
22.9427 3.0315 2.6137 2.6137 1.8854 1.8854 1.4371 1.4371 1.2937 1.0314
1.0314 0.8866 0.8866 0.6339 0.6339 0.7054 0.7054 0.6467 0.6467 0.5084
0.1141 0.3674 0.3674 0.2757 0.2757 0.3090 0.3090 0.2776 0.2542 0.2470
0.2368 0.2123 0.2005 0.1871 0.1812 0.1695 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.77580723
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403647.10945030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80716635
PAW double counting = 61317.98545966 -59696.43261237
entropy T*S EENTRO = -0.00065875
eigenvalues EBANDS = -2534.80421545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79682620 eV
energy without entropy = -415.79616745 energy(sigma->0) = -415.79660662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.8936465E-01 (-0.1606945E-02)
number of electron 674.0000010 magnetization 0.7680555
augmentation part 200.1781032 magnetization 0.7835574
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.081325 electrons x Angstroem
Tr[quadrupol] -14369.424468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 4.578192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50653E-01 rms(broyden)= 0.50652E-01
rms(prec ) = 0.55752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
22.9704 4.8020 2.1320 2.1320 1.8468 1.8468 1.8673 1.4610 1.4610 1.1063
1.1063 0.9079 0.9079 0.7593 0.7593 0.6357 0.6357 0.6770 0.5919 0.5919
0.4383 0.1141 0.3675 0.2757 0.2757 0.3318 0.3096 0.2947 0.2726 0.2538
0.2473 0.2368 0.2123 0.2005 0.1871 0.1812 0.1694 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23031719
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403631.57226215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71668986
PAW double counting = 61316.30790868 -59694.58317918
entropy T*S EENTRO = -0.00024134
eigenvalues EBANDS = -2549.96710133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88619085 eV
energy without entropy = -415.88594951 energy(sigma->0) = -415.88611040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.1090607E+00 (-0.9096453E-03)
number of electron 674.0000010 magnetization 0.4958972
augmentation part 200.1743826 magnetization 0.4392863
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.070931 electrons x Angstroem
Tr[quadrupol] -14368.972204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 3.569798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44459E-01 rms(broyden)= 0.44458E-01
rms(prec ) = 0.52700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
23.1737 5.5444 2.3358 2.3358 1.8249 1.8249 1.9565 1.3964 1.3964 1.0909
1.0909 0.9214 0.9214 0.8028 0.8028 0.7496 0.6340 0.6340 0.6002 0.6002
0.4517 0.1141 0.3842 0.3527 0.2757 0.2757 0.3229 0.3039 0.2909 0.2642
0.2544 0.2468 0.2368 0.2123 0.2005 0.1871 0.1812 0.1694 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22196880
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403619.17263230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58027269
PAW double counting = 61321.92968583 -59700.17865007
entropy T*S EENTRO = -0.00053950
eigenvalues EBANDS = -2561.35703442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99525155 eV
energy without entropy = -415.99471205 energy(sigma->0) = -415.99507172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.9240663E-01 (-0.2797520E-03)
number of electron 674.0000010 magnetization 0.3171155
augmentation part 200.1751062 magnetization 0.2853283
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.064166 electrons x Angstroem
Tr[quadrupol] -14368.811341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 3.037883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33098E-01 rms(broyden)= 0.33097E-01
rms(prec ) = 0.40319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
23.2693 6.0689 2.5049 2.5049 1.8258 1.8258 1.8528 1.3783 1.3783 1.0254
1.0199 1.0199 0.9284 0.9284 0.8116 0.8116 0.6342 0.6342 0.6100 0.6100
0.4866 0.4866 0.1141 0.3674 0.3674 0.2757 0.2757 0.3129 0.3062 0.2806
0.2618 0.2535 0.2469 0.2367 0.2123 0.2005 0.1871 0.1812 0.1694 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69008088
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403614.27137479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45870135
PAW double counting = 61321.69348097 -59699.94800164
entropy T*S EENTRO = -0.00089933
eigenvalues EBANDS = -2565.69132304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08765818 eV
energy without entropy = -416.08675885 energy(sigma->0) = -416.08735840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.4725265E-01 (-0.1885251E-03)
number of electron 674.0000010 magnetization 0.3308809
augmentation part 200.1739898 magnetization 0.3131883
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.055552 electrons x Angstroem
Tr[quadrupol] -14368.763145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 2.464342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23398E-01 rms(broyden)= 0.23397E-01
rms(prec ) = 0.26890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
23.0953 8.1261 2.5951 2.5951 1.8360 1.8360 1.8209 1.8209 1.3874 1.3874
1.0884 0.9410 0.9410 0.8499 0.8499 0.6349 0.6349 0.7195 0.7195 0.6391
0.6391 0.5612 0.4146 0.1141 0.3660 0.2757 0.2757 0.3303 0.3039 0.3039
0.2762 0.2005 0.2123 0.2368 0.2540 0.2486 0.2458 0.1871 0.1812 0.1694
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11656973
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403613.12869913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40151378
PAW double counting = 61320.81306962 -59699.05089794
entropy T*S EENTRO = -0.00107722
eigenvalues EBANDS = -2566.26706709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13491082 eV
energy without entropy = -416.13383360 energy(sigma->0) = -416.13455175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.9212328E-01 (-0.3951914E-03)
number of electron 674.0000010 magnetization 0.2192729
augmentation part 200.1687176 magnetization 0.1722047
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.035979 electrons x Angstroem
Tr[quadrupol] -14368.696824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.488709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17492E-01 rms(broyden)= 0.17491E-01
rms(prec ) = 0.18858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
23.0626 9.6792 2.5824 2.5824 1.8327 1.8327 2.0314 1.6737 1.3871 1.3871
1.4395 0.9498 0.9498 0.8852 0.8852 0.7453 0.7453 0.6346 0.6346 0.6034
0.6034 0.6058 0.4523 0.1141 0.3963 0.3590 0.2757 0.2757 0.3265 0.3036
0.2990 0.2737 0.2005 0.2123 0.2543 0.2367 0.2473 0.2445 0.1871 0.1812
0.1694 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14098958
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403612.61331809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31784552
PAW double counting = 61326.33563977 -59704.56986976
entropy T*S EENTRO = -0.00111409
eigenvalues EBANDS = -2565.81888446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22703411 eV
energy without entropy = -416.22592002 energy(sigma->0) = -416.22666275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) :-0.6792562E-01 (-0.1103828E-03)
number of electron 674.0000010 magnetization 0.0384215
augmentation part 200.1687393 magnetization 0.0054866
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.027068 electrons x Angstroem
Tr[quadrupol] -14368.659560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.119999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10600E-01 rms(broyden)= 0.10600E-01
rms(prec ) = 0.12051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
23.2868 10.3481 2.5911 2.5911 1.8307 1.8307 1.9344 1.9344 1.3870 1.3870
1.3877 0.9400 0.9400 0.9355 0.9355 0.7772 0.7772 0.6347 0.6347 0.6052
0.6052 0.5992 0.5992 0.4641 0.1141 0.3638 0.3603 0.2757 0.2757 0.3221
0.3057 0.2968 0.2739 0.2005 0.2123 0.2541 0.2367 0.2475 0.2442 0.1871
0.1812 0.1694 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77229625
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403612.02938524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25751235
PAW double counting = 61327.44522811 -59705.68801809
entropy T*S EENTRO = -0.00106879
eigenvalues EBANDS = -2566.03320174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29495973 eV
energy without entropy = -416.29389094 energy(sigma->0) = -416.29460346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.3136247E-01 (-0.3835236E-04)
number of electron 674.0000010 magnetization -0.0931077
augmentation part 200.1709384 magnetization -0.0914576
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.021683 electrons x Angstroem
Tr[quadrupol] -14368.661338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.832474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81704E-02 rms(broyden)= 0.81701E-02
rms(prec ) = 0.88553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
23.4394 10.7480 2.5644 2.5644 2.1083 2.1083 1.8304 1.8304 1.3836 1.3836
1.0786 1.0786 0.9406 0.9406 0.8551 0.8551 0.8595 0.8595 0.6348 0.6348
0.7004 0.6114 0.6114 0.4673 0.1141 0.3798 0.3659 0.2757 0.2757 0.3312
0.3083 0.3083 0.2909 0.2727 0.2005 0.2123 0.2541 0.2367 0.2475 0.2438
0.1871 0.1812 0.1694 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48477866
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403612.03868085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22658192
PAW double counting = 61325.46930658 -59703.72111276
entropy T*S EENTRO = -0.00104957
eigenvalues EBANDS = -2565.72782360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32632220 eV
energy without entropy = -416.32527263 energy(sigma->0) = -416.32597234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.2408486E-01 (-0.2765283E-04)
number of electron 674.0000010 magnetization -0.0595254
augmentation part 200.1725146 magnetization -0.0321761
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015154 electrons x Angstroem
Tr[quadrupol] -14368.686638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.581821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95370E-02 rms(broyden)= 0.95368E-02
rms(prec ) = 0.99288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
23.4027 11.0145 2.6965 2.0615 1.7069 1.7069 1.6027 1.6027 1.2896 1.2896
1.0770 1.0770 0.9998 0.7563 0.7563 0.6073 0.6073 0.5003 0.5003 0.4828
0.4116 0.4116 0.3529 0.1680 0.1694 0.1815 0.1867 0.2016 0.2016 0.2128
0.3284 0.3089 0.3089 0.2826 0.2826 0.2764 0.2554 0.2554 0.2463 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23413284
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403612.89399576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20577925
PAW double counting = 61323.71157266 -59701.97787670
entropy T*S EENTRO = -0.00104203
eigenvalues EBANDS = -2564.61065473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35040706 eV
energy without entropy = -416.34936503 energy(sigma->0) = -416.35005972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.8732001E-02 (-0.1113895E-04)
number of electron 674.0000010 magnetization -0.0121307
augmentation part 200.1727910 magnetization 0.0101921
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.010910 electrons x Angstroem
Tr[quadrupol] -14368.695674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.418866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62786E-02 rms(broyden)= 0.62783E-02
rms(prec ) = 0.70208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
23.3073 11.4585 2.5131 2.5131 1.6848 1.6848 1.7527 1.7527 1.3007 1.3007
1.1884 1.0673 1.0673 0.7482 0.7482 0.4961 0.4961 0.6234 0.5716 0.5716
0.5295 0.4078 0.3692 0.1680 0.1694 0.1816 0.1866 0.1997 0.1997 0.3392
0.3287 0.3055 0.3055 0.2127 0.2844 0.2763 0.2660 0.2535 0.2535 0.2412
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07118130
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403613.48813423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19912082
PAW double counting = 61325.38406193 -59703.68357901
entropy T*S EENTRO = -0.00109027
eigenvalues EBANDS = -2563.82237702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35913906 eV
energy without entropy = -416.35804879 energy(sigma->0) = -416.35877564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9528
total energy-change (2. order) :-0.8930574E-02 (-0.1200060E-04)
number of electron 674.0000010 magnetization 0.0124909
augmentation part 200.1712175 magnetization 0.0225374
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.004858 electrons x Angstroem
Tr[quadrupol] -14368.721143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.172020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43758E-02 rms(broyden)= 0.43755E-02
rms(prec ) = 0.56072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
23.2688 11.7020 2.7260 2.4139 1.6830 1.6830 1.8856 1.8856 1.2967 1.2967
1.1734 1.1734 1.0272 0.7670 0.7670 0.7341 0.5895 0.5895 0.4884 0.4884
0.5112 0.5112 0.4010 0.3493 0.3409 0.1680 0.1694 0.1817 0.1866 0.1994
0.1994 0.3171 0.3066 0.3066 0.2125 0.2842 0.2744 0.2644 0.2550 0.2483
0.2406 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82433776
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403614.75676716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19837185
PAW double counting = 61325.14486619 -59703.44678065
entropy T*S EENTRO = -0.00114803
eigenvalues EBANDS = -2562.31262702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36806964 eV
energy without entropy = -416.36692161 energy(sigma->0) = -416.36768696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8630
total energy-change (2. order) :-0.3617956E-02 (-0.5457782E-05)
number of electron 674.0000010 magnetization 0.0095706
augmentation part 200.1702272 magnetization 0.0120696
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.001413 electrons x Angstroem
Tr[quadrupol] -14368.742873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.045817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24464E-02 rms(broyden)= 0.24460E-02
rms(prec ) = 0.26867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
23.2733 11.8498 3.0692 2.4204 1.6998 1.6998 1.9594 1.3141 1.3141 1.4148
1.3497 1.3497 1.1744 0.8778 0.7548 0.7548 0.6116 0.6116 0.5259 0.5259
0.5499 0.5499 0.4104 0.3718 0.3525 0.1680 0.1694 0.1820 0.1820 0.1894
0.1894 0.2115 0.3194 0.3194 0.3076 0.2890 0.2890 0.2746 0.2381 0.2548
0.2448 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69813507
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403615.71513968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20084730
PAW double counting = 61324.41333646 -59702.71125221
entropy T*S EENTRO = -0.00114667
eigenvalues EBANDS = -2561.23814528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37168759 eV
energy without entropy = -416.37054092 energy(sigma->0) = -416.37130537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7670
total energy-change (2. order) :-0.1751743E-02 (-0.2575567E-05)
number of electron 674.0000010 magnetization 0.0002702
augmentation part 200.1699202 magnetization 0.0020470
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.001699 electrons x Angstroem
Tr[quadrupol] -14368.761224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.050023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17191E-02 rms(broyden)= 0.17188E-02
rms(prec ) = 0.18735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
23.2792 11.9068 3.4805 2.5340 2.1248 1.6894 1.6894 1.5029 1.5029 1.3484
1.3484 1.1389 1.1389 0.7717 0.7717 0.8291 0.6927 0.6927 0.5171 0.5171
0.5688 0.5688 0.4834 0.3983 0.3637 0.3464 0.1680 0.1694 0.1832 0.1832
0.1896 0.1896 0.2118 0.3229 0.3093 0.3093 0.2872 0.2845 0.2744 0.2549
0.2398 0.2450 0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60229493
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403616.51218287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20323720
PAW double counting = 61323.40689546 -59701.70032849
entropy T*S EENTRO = -0.00115093
eigenvalues EBANDS = -2560.35388205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37343933 eV
energy without entropy = -416.37228841 energy(sigma->0) = -416.37305569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6601
total energy-change (2. order) :-0.7519300E-03 (-0.9553394E-06)
number of electron 674.0000010 magnetization -0.0005247
augmentation part 200.1699568 magnetization 0.0027386
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.003668 electrons x Angstroem
Tr[quadrupol] -14368.769968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.097051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16873E-02 rms(broyden)= 0.16870E-02
rms(prec ) = 0.20997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
19.5284 11.8680 2.9489 2.6113 1.9915 1.5528 1.5528 1.5578 1.5578 0.8794
0.8794 0.9385 0.9385 0.8548 0.6307 0.6307 0.5336 0.5336 0.5507 0.5507
0.1025 0.4305 0.4305 0.3829 0.3485 0.1680 0.1693 0.1811 0.1869 0.2107
0.3312 0.3169 0.2968 0.2323 0.2797 0.2773 0.2638 0.2498 0.2445 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55526710
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403616.91396314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20409764
PAW double counting = 61322.86882914 -59701.16035765
entropy T*S EENTRO = -0.00115432
eigenvalues EBANDS = -2559.90858746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37419126 eV
energy without entropy = -416.37303694 energy(sigma->0) = -416.37380649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) :-0.7298324E-03 (-0.7396974E-06)
number of electron 674.0000010 magnetization -0.0027467
augmentation part 200.1700417 magnetization -0.0000611
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.004920 electrons x Angstroem
Tr[quadrupol] -14368.773941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.100827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97775E-03 rms(broyden)= 0.97722E-03
rms(prec ) = 0.11608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
20.1398 11.9212 3.2382 2.6559 2.0074 1.8073 1.8073 1.4415 1.4415 1.1104
0.8997 0.8997 0.8719 0.8719 0.6670 0.6670 0.5277 0.5277 0.5457 0.5457
0.5401 0.1003 0.3990 0.3990 0.3874 0.3470 0.1680 0.1693 0.1811 0.1869
0.2107 0.3247 0.3159 0.2312 0.2956 0.2642 0.2793 0.2753 0.2499 0.2444
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55149106
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.14295130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20423984
PAW double counting = 61322.65540124 -59700.94509318
entropy T*S EENTRO = -0.00113743
eigenvalues EBANDS = -2559.67854874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37492110 eV
energy without entropy = -416.37378367 energy(sigma->0) = -416.37454195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5828
total energy-change (2. order) :-0.5429887E-03 (-0.4476047E-06)
number of electron 674.0000010 magnetization -0.0023164
augmentation part 200.1700150 magnetization -0.0000077
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.007106 electrons x Angstroem
Tr[quadrupol] -14368.761597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.400049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13807E-02 rms(broyden)= 0.13804E-02
rms(prec ) = 0.18760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
20.2488 11.9558 3.5661 2.6478 1.9960 1.8040 1.8040 1.4435 1.4435 1.4090
0.9010 0.9010 0.8848 0.8848 0.7719 0.6291 0.6291 0.5381 0.5381 0.5582
0.5582 0.0845 0.4043 0.4043 0.3677 0.3677 0.1680 0.1693 0.1810 0.1869
0.3465 0.2113 0.3240 0.3195 0.2303 0.2948 0.2638 0.2793 0.2746 0.2495
0.2443 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25226791
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.35385421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20452707
PAW double counting = 61322.57774758 -59700.86789242
entropy T*S EENTRO = -0.00113825
eigenvalues EBANDS = -2559.16879918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37546409 eV
energy without entropy = -416.37432583 energy(sigma->0) = -416.37508467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5335
total energy-change (2. order) :-0.3399580E-03 (-0.3352465E-06)
number of electron 674.0000010 magnetization -0.0017299
augmentation part 200.1699243 magnetization -0.0000148
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009163 electrons x Angstroem
Tr[quadrupol] -14368.755197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.679847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13920E-02 rms(broyden)= 0.13917E-02
rms(prec ) = 0.19883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
20.3177 11.9783 3.8671 2.6446 2.1062 1.9772 1.4989 1.4989 1.5410 1.5410
0.9009 0.9009 0.9067 0.9067 0.8706 0.6221 0.6221 0.5362 0.5362 0.5686
0.5686 0.5672 0.0797 0.3879 0.3879 0.3947 0.1693 0.1680 0.1810 0.1869
0.2116 0.3427 0.3427 0.3180 0.3180 0.2301 0.2950 0.2796 0.2741 0.2634
0.2500 0.2444 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97246841
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.55688313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20508129
PAW double counting = 61322.65265914 -59700.94342973
entropy T*S EENTRO = -0.00114135
eigenvalues EBANDS = -2558.68623609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37580404 eV
energy without entropy = -416.37466269 energy(sigma->0) = -416.37542359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4707
total energy-change (2. order) :-0.1797263E-03 (-0.1742734E-06)
number of electron 674.0000010 magnetization -0.0006842
augmentation part 200.1698878 magnetization 0.0007478
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.009505 electrons x Angstroem
Tr[quadrupol] -14368.754047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.761968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49923E-03 rms(broyden)= 0.49816E-03
rms(prec ) = 0.52681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
20.3176 11.9787 4.0808 2.6296 2.1346 2.0484 1.5524 1.5524 1.5147 1.5147
0.9001 0.9001 0.9617 0.9617 0.8605 0.6362 0.6069 0.6069 0.5856 0.5856
0.0457 0.5020 0.5020 0.4521 0.4521 0.4038 0.3892 0.1680 0.1693 0.1810
0.1870 0.2116 0.3482 0.3415 0.2289 0.3173 0.3103 0.2956 0.2795 0.2745
0.2629 0.2496 0.2446 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89034808
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.65180628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20531918
PAW double counting = 61322.72399108 -59701.01509503
entropy T*S EENTRO = -0.00114002
eigenvalues EBANDS = -2558.50927819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37598377 eV
energy without entropy = -416.37484375 energy(sigma->0) = -416.37560376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4486
total energy-change (2. order) :-0.1015368E-03 (-0.1265434E-06)
number of electron 674.0000010 magnetization -0.0081611
augmentation part 200.1698913 magnetization -0.0068666
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.009485 electrons x Angstroem
Tr[quadrupol] -14368.753521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.760330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52463E-03 rms(broyden)= 0.52367E-03
rms(prec ) = 0.69695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
13.2195 11.4882 4.2058 2.5361 2.0922 1.9496 1.6068 1.6068 1.3155 1.1308
0.8260 0.8260 0.9537 0.7302 0.7302 0.0363 0.6104 0.6104 0.6340 0.5862
0.5862 0.4719 0.4049 0.1680 0.1693 0.1808 0.1870 0.3609 0.3464 0.3464
0.3402 0.3171 0.3089 0.2921 0.2316 0.2712 0.2771 0.2485 0.2432 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89198556
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.70172534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20547436
PAW double counting = 61322.75026764 -59701.04139547
entropy T*S EENTRO = -0.00113695
eigenvalues EBANDS = -2558.46123252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37608531 eV
energy without entropy = -416.37494836 energy(sigma->0) = -416.37570632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3961
total energy-change (2. order) :-0.1719630E-03 (-0.8858889E-07)
number of electron 674.0000010 magnetization -0.0059267
augmentation part 200.1699338 magnetization -0.0029399
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.009373 electrons x Angstroem
Tr[quadrupol] -14368.752636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.723427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62078E-03 rms(broyden)= 0.61999E-03
rms(prec ) = 0.70808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
13.6078 11.6239 4.4437 2.5265 2.1231 2.1832 1.5504 1.5504 1.3081 1.1690
0.8313 0.8313 1.0101 0.7560 0.7560 0.6795 0.5981 0.5981 0.0334 0.5810
0.5810 0.4782 0.4782 0.1680 0.1693 0.1807 0.1871 0.3945 0.3689 0.3411
0.3374 0.3374 0.2316 0.3134 0.3066 0.2919 0.2485 0.2432 0.2451 0.2712
0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92888909
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.72708911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20527512
PAW double counting = 61322.72438421 -59701.01562723
entropy T*S EENTRO = -0.00113623
eigenvalues EBANDS = -2558.47263054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37625727 eV
energy without entropy = -416.37512104 energy(sigma->0) = -416.37587853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1031517E-03 (-0.4788976E-07)
number of electron 674.0000010 magnetization -0.0018424
augmentation part 200.1699007 magnetization 0.0004351
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009247 electrons x Angstroem
Tr[quadrupol] -14368.752430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.686099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70348E-03 rms(broyden)= 0.70279E-03
rms(prec ) = 0.93785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
13.4214 11.7702 4.4437 2.4352 2.4352 2.0945 1.4699 1.4699 1.2886 1.2886
0.8813 0.8813 0.9983 0.8252 0.0385 0.6426 0.6426 0.6611 0.6611 0.6417
0.6417 0.5376 0.4697 0.1807 0.1872 0.1680 0.1692 0.3930 0.3930 0.2317
0.3568 0.3369 0.3369 0.3198 0.3198 0.3035 0.2920 0.2430 0.2482 0.2451
0.2715 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96621695
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.76513093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20533879
PAW double counting = 61322.76870100 -59701.05990292
entropy T*S EENTRO = -0.00113699
eigenvalues EBANDS = -2558.47212373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37636042 eV
energy without entropy = -416.37522343 energy(sigma->0) = -416.37598142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2995
total energy-change (2. order) :-0.5770795E-04 (-0.3356431E-07)
number of electron 674.0000010 magnetization 0.0008947
augmentation part 200.1698618 magnetization 0.0020616
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.009156 electrons x Angstroem
Tr[quadrupol] -14368.751430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.652040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40960E-03 rms(broyden)= 0.40841E-03
rms(prec ) = 0.54692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
13.8038 11.7201 4.4233 2.6419 2.6419 2.0760 1.4989 1.4989 1.3036 1.3036
0.9208 0.9208 0.9957 0.9957 0.7165 0.7165 0.6161 0.6161 0.6677 0.0325
0.5882 0.5882 0.4870 0.4870 0.3955 0.1680 0.1693 0.1802 0.1872 0.3687
0.3447 0.3334 0.3334 0.3147 0.3041 0.2350 0.2350 0.2924 0.2483 0.2449
0.2618 0.2716 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00027628
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.77048143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20536460
PAW double counting = 61322.79567330 -59701.08661702
entropy T*S EENTRO = -0.00113809
eigenvalues EBANDS = -2558.50117319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37641813 eV
energy without entropy = -416.37528004 energy(sigma->0) = -416.37603877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3689
total energy-change (2. order) :-0.1154834E-03 (-0.6978117E-07)
number of electron 674.0000010 magnetization -0.0008726
augmentation part 200.1698151 magnetization -0.0005155
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.009104 electrons x Angstroem
Tr[quadrupol] -14368.749170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.621158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20620E-03 rms(broyden)= 0.20380E-03
rms(prec ) = 0.22936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
14.8823 11.6659 4.4348 3.0145 2.6138 2.1171 1.5014 1.5014 1.3138 1.3138
1.2094 0.9054 0.9054 0.9568 0.9568 0.0226 0.6500 0.6500 0.7109 0.6000
0.6000 0.6204 0.6204 0.4514 0.4374 0.3840 0.1680 0.1692 0.1800 0.1872
0.2073 0.3532 0.3532 0.3446 0.2319 0.3243 0.3121 0.3020 0.2914 0.2531
0.2448 0.2469 0.2716 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03115832
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.77458672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20530423
PAW double counting = 61322.79636468 -59701.08700029
entropy T*S EENTRO = -0.00113896
eigenvalues EBANDS = -2558.52831229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37653361 eV
energy without entropy = -416.37539465 energy(sigma->0) = -416.37615396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3362
total energy-change (2. order) :-0.1316470E-03 (-0.5688629E-07)
number of electron 674.0000010 magnetization -0.0012335
augmentation part 200.1698180 magnetization -0.0006318
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.008806 electrons x Angstroem
Tr[quadrupol] -14368.749479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.548294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40254E-03 rms(broyden)= 0.40132E-03
rms(prec ) = 0.54595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
11.8154 4.6991 4.0638 3.1563 1.8588 1.8588 1.9619 1.8478 1.3540 1.0335
1.0335 1.0609 0.7559 0.7559 0.7083 0.7083 0.0159 0.6429 0.5696 0.5696
0.4975 0.4376 0.4376 0.4047 0.1680 0.1693 0.1861 0.1959 0.3553 0.3553
0.3172 0.3172 0.3034 0.2428 0.2462 0.2536 0.2918 0.2775 0.2711 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10402159
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.78446368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20519391
PAW double counting = 61322.77720401 -59701.06795176
entropy T*S EENTRO = -0.00113705
eigenvalues EBANDS = -2558.59120969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37666526 eV
energy without entropy = -416.37552821 energy(sigma->0) = -416.37628624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.8881411E-04 (-0.6675207E-07)
number of electron 674.0000010 magnetization -0.0002653
augmentation part 200.1698222 magnetization 0.0002548
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.008673 electrons x Angstroem
Tr[quadrupol] -14368.749042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.488241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19365E-03 rms(broyden)= 0.19113E-03
rms(prec ) = 0.22218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
11.8333 4.9773 4.0216 3.3110 1.9447 1.9447 1.9834 1.9054 1.3458 1.0213
0.9611 0.9611 0.8672 0.8672 0.6824 0.6824 0.0157 0.6664 0.5953 0.5335
0.4481 0.4481 0.4920 0.4059 0.3650 0.3650 0.1680 0.1692 0.1865 0.1876
0.3582 0.3164 0.3164 0.2965 0.2916 0.2430 0.2462 0.2657 0.2531 0.2729
0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16407524
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.77666733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20506600
PAW double counting = 61322.74945641 -59701.04011813
entropy T*S EENTRO = -0.00113794
eigenvalues EBANDS = -2558.65910575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37675407 eV
energy without entropy = -416.37561614 energy(sigma->0) = -416.37637476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2788
total energy-change (2. order) :-0.3391781E-04 (-0.2386550E-07)
number of electron 674.0000010 magnetization 0.0004006
augmentation part 200.1698145 magnetization 0.0006564
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.008619 electrons x Angstroem
Tr[quadrupol] -14368.749026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.459475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10325E-03 rms(broyden)= 0.98442E-04
rms(prec ) = 0.10314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
11.8535 5.2245 3.9993 3.5983 2.0590 2.0590 1.9612 1.8460 1.3445 1.1007
1.1007 0.9748 0.9748 0.6902 0.6902 0.7441 0.7441 0.0166 0.6261 0.5556
0.5556 0.5038 0.4398 0.4398 0.4060 0.1680 0.1691 0.1864 0.1864 0.3617
0.3617 0.3158 0.3158 0.2435 0.2473 0.2515 0.2608 0.2644 0.2805 0.2756
0.2925 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19284143
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.77825475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20507099
PAW double counting = 61322.74434502 -59701.03498571
entropy T*S EENTRO = -0.00113794
eigenvalues EBANDS = -2558.68634445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37678799 eV
energy without entropy = -416.37565005 energy(sigma->0) = -416.37640868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2871
total energy-change (2. order) :-0.3568296E-04 (-0.2708327E-07)
number of electron 674.0000010 magnetization -0.0001715
augmentation part 200.1698089 magnetization -0.0001014
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.008500 electrons x Angstroem
Tr[quadrupol] -14368.749075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.427781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12407E-03 rms(broyden)= 0.12010E-03
rms(prec ) = 0.14602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
11.8351 5.2167 4.0647 3.6242 2.0334 2.0334 1.9739 1.9739 1.3661 1.3661
1.3138 0.9291 0.9291 0.7410 0.7410 0.7505 0.7505 0.0149 0.6769 0.5601
0.5300 0.5300 0.4665 0.4344 0.4344 0.3839 0.1680 0.1691 0.1831 0.1862
0.3646 0.3501 0.3168 0.3168 0.3036 0.2902 0.2397 0.2431 0.2479 0.2522
0.2650 0.2709 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22453513
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.77541191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20506365
PAW double counting = 61322.74650716 -59701.03721089
entropy T*S EENTRO = -0.00113765
eigenvalues EBANDS = -2558.72084658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37682367 eV
energy without entropy = -416.37568603 energy(sigma->0) = -416.37644446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.2672306E-04 (-0.2848317E-07)
number of electron 674.0000010 magnetization 0.0000470
augmentation part 200.1698185 magnetization 0.0002193
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.008355 electrons x Angstroem
Tr[quadrupol] -14368.750506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.370622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17280E-03 rms(broyden)= 0.16997E-03
rms(prec ) = 0.23436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
11.8616 5.2196 5.2196 3.6415 2.4572 2.1027 1.7572 1.7572 1.5085 1.5085
1.2841 0.9133 0.9133 0.7192 0.7192 0.7978 0.7978 0.7036 0.0139 0.6334
0.5645 0.5645 0.4732 0.4374 0.4374 0.3862 0.3684 0.1779 0.1680 0.1692
0.1865 0.2086 0.3514 0.3251 0.3156 0.3156 0.2965 0.2864 0.2778 0.2703
0.2439 0.2535 0.2518 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28169449
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.76400949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20499246
PAW double counting = 61322.74109792 -59701.03183167
entropy T*S EENTRO = -0.00113718
eigenvalues EBANDS = -2558.78933433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37685040 eV
energy without entropy = -416.37571322 energy(sigma->0) = -416.37647134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2702
total energy-change (2. order) :-0.1755207E-04 (-0.1829662E-07)
number of electron 674.0000010 magnetization 0.0010303
augmentation part 200.1698125 magnetization 0.0011189
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.008229 electrons x Angstroem
Tr[quadrupol] -14368.759707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.168626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14613E-03 rms(broyden)= 0.14278E-03
rms(prec ) = 0.20327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
11.8400 7.5384 5.2007 3.5828 2.4747 2.0429 2.0429 1.4069 1.0905 1.0905
1.1197 0.9340 0.9013 0.8344 0.7323 0.0358 0.6195 0.6195 0.5742 0.5742
0.3963 0.3963 0.4709 0.3899 0.3899 0.1691 0.1679 0.1814 0.2002 0.3566
0.3388 0.3203 0.3067 0.2928 0.2801 0.2699 0.2585 0.2439 0.2439 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48369051
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.76324298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20498677
PAW double counting = 61322.73812438 -59701.02887949
entropy T*S EENTRO = -0.00113779
eigenvalues EBANDS = -2558.99208677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37686795 eV
energy without entropy = -416.37573016 energy(sigma->0) = -416.37648869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2438
total energy-change (2. order) :-0.8429575E-05 (-0.1060473E-07)
number of electron 674.0000010 magnetization 0.0010303
augmentation part 200.1698125 magnetization 0.0011189
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.008323 electrons x Angstroem
Tr[quadrupol] -14368.763037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.096051 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55626505
Ewald energy TEWEN = 353729.03104411
-Hartree energ DENC = -403617.76405133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20500144
PAW double counting = 61322.74886112 -59701.03966253
entropy T*S EENTRO = -0.00113890
eigenvalues EBANDS = -2559.06382864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37687638 eV
energy without entropy = -416.37573748 energy(sigma->0) = -416.37649675
--------------------------------------------------------------------------------------------------------
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 -73.9109 2 -73.9028 3 -73.9040 4 -73.9141 5 -73.9111
6 -73.9135 7 -73.9081 8 -73.9137 9 -73.9209 10 -73.9012
11 -73.9128 12 -73.8997 13 -73.9171 14 -73.9110 15 -73.9154
16 -73.9050 17 -74.4245 18 -74.4388 19 -74.4206 20 -74.4253
21 -74.4233 22 -74.4353 23 -74.4181 24 -74.4393 25 -74.4267
26 -74.4247 27 -74.4286 28 -74.4244 29 -74.4370 30 -74.4327
31 -74.4322 32 -74.4349 33 -74.4487 34 -74.4248 35 -74.4513
36 -74.4304 37 -74.4242 38 -74.4160 39 -74.4275 40 -74.4277
41 -74.4292 42 -74.4238 43 -74.4310 44 -74.4212 45 -74.4123
46 -74.4272 47 -74.4536 48 -74.4174 49 -73.9188 50 -73.8997
51 -73.9436 52 -73.9124 53 -73.9791 54 -73.8806 55 -73.9204
56 -73.9126 57 -73.9111 58 -73.9086 59 -73.9122 60 -73.9146
61 -73.9210 62 -73.9778 63 -73.8952 64 -73.9174 65 -39.5647
66 -38.6753 67 -39.4075 68 -40.0241 69 -76.2300 70 -76.2717
71 -76.6769 72 -75.9614 73 -94.9734
E-fermi : -0.2598 XC(G=0): -5.1301 alpha+bet : -5.3839
Fermi energy: -0.2598427945
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2892 1.00000
2 -20.8265 1.00000
3 -20.7026 1.00000
4 -19.3766 1.00000
5 -11.7285 1.00000
6 -9.8610 1.00000
7 -9.1221 1.00000
8 -8.5175 1.00000
9 -8.4940 1.00000
10 -8.0246 1.00000
11 -8.0214 1.00000
12 -8.0193 1.00000
13 -8.0183 1.00000
14 -8.0165 1.00000
15 -8.0116 1.00000
16 -7.4013 1.00000
17 -7.3383 1.00000
18 -7.1117 1.00000
19 -7.0913 1.00000
20 -7.0872 1.00000
21 -7.0731 1.00000
22 -6.9505 1.00000
23 -6.9470 1.00000
24 -6.9463 1.00000
25 -6.9405 1.00000
26 -6.9300 1.00000
27 -6.9271 1.00000
28 -6.9253 1.00000
29 -6.9230 1.00000
30 -6.9119 1.00000
31 -6.6068 1.00000
32 -6.4870 1.00000
33 -6.4848 1.00000
34 -6.4836 1.00000
35 -6.3773 1.00000
36 -6.2079 1.00000
37 -6.1862 1.00000
38 -6.1848 1.00000
39 -6.1815 1.00000
40 -6.1799 1.00000
41 -6.1774 1.00000
42 -6.1766 1.00000
43 -6.1734 1.00000
44 -6.1727 1.00000
45 -6.1712 1.00000
46 -6.1690 1.00000
47 -6.1663 1.00000
48 -6.1649 1.00000
49 -6.1616 1.00000
50 -6.1595 1.00000
51 -6.0815 1.00000
52 -6.0759 1.00000
53 -6.0752 1.00000
54 -6.0211 1.00000
55 -6.0180 1.00000
56 -6.0156 1.00000
57 -6.0132 1.00000
58 -6.0112 1.00000
59 -6.0082 1.00000
60 -5.8601 1.00000
61 -5.8246 1.00000
62 -5.8207 1.00000
63 -5.8176 1.00000
64 -5.8111 1.00000
65 -5.8091 1.00000
66 -5.7009 1.00000
67 -5.6975 1.00000
68 -5.6936 1.00000
69 -5.6920 1.00000
70 -5.6886 1.00000
71 -5.6880 1.00000
72 -5.4199 1.00000
73 -5.3487 1.00000
74 -5.3470 1.00000
75 -5.3439 1.00000
76 -5.3420 1.00000
77 -5.3408 1.00000
78 -5.3203 1.00000
79 -5.2528 1.00000
80 -5.2492 1.00000
81 -5.2109 1.00000
82 -5.1983 1.00000
83 -5.1926 1.00000
84 -5.1822 1.00000
85 -5.1798 1.00000
86 -5.1785 1.00000
87 -5.1633 1.00000
88 -5.1463 1.00000
89 -5.1428 1.00000
90 -5.1394 1.00000
91 -5.1392 1.00000
92 -5.1376 1.00000
93 -5.1127 1.00000
94 -4.7503 1.00000
95 -4.7429 1.00000
96 -4.7373 1.00000
97 -4.7286 1.00000
98 -4.7273 1.00000
99 -4.7233 1.00000
100 -4.6841 1.00000
101 -4.6819 1.00000
102 -4.6776 1.00000
103 -4.6754 1.00000
104 -4.6729 1.00000
105 -4.6710 1.00000
106 -4.6687 1.00000
107 -4.6673 1.00000
108 -4.6668 1.00000
109 -4.6652 1.00000
110 -4.6594 1.00000
111 -4.6408 1.00000
112 -4.5480 1.00000
113 -4.5430 1.00000
114 -4.5386 1.00000
115 -4.5368 1.00000
116 -4.5360 1.00000
117 -4.5326 1.00000
118 -4.3004 1.00000
119 -4.2679 1.00000
120 -4.2529 1.00000
121 -4.2519 1.00000
122 -4.2459 1.00000
123 -4.2386 1.00000
124 -4.2355 1.00000
125 -4.2330 1.00000
126 -4.2292 1.00000
127 -4.1655 1.00000
128 -4.1634 1.00000
129 -4.1556 1.00000
130 -4.1196 1.00000
131 -4.1188 1.00000
132 -4.1006 1.00000
133 -4.0897 1.00000
134 -4.0883 1.00000
135 -4.0812 1.00000
136 -4.0807 1.00000
137 -3.9996 1.00000
138 -3.9728 1.00000
139 -3.9450 1.00000
140 -3.9433 1.00000
141 -3.9408 1.00000
142 -3.9387 1.00000
143 -3.9309 1.00000
144 -3.9253 1.00000
145 -3.9250 1.00000
146 -3.9133 1.00000
147 -3.8154 1.00000
148 -3.8121 1.00000
149 -3.8072 1.00000
150 -3.7159 1.00000
151 -3.7131 1.00000
152 -3.7074 1.00000
153 -3.7049 1.00000
154 -3.7021 1.00000
155 -3.6946 1.00000
156 -3.6217 1.00000
157 -3.6155 1.00000
158 -3.6105 1.00000
159 -3.4693 1.00000
160 -3.4590 1.00000
161 -3.4570 1.00000
162 -3.4541 1.00000
163 -3.4501 1.00000
164 -3.4482 1.00000
165 -3.4110 1.00000
166 -3.3645 1.00000
167 -3.3527 1.00000
168 -3.3514 1.00000
169 -3.3440 1.00000
170 -3.3379 1.00000
171 -3.3338 1.00000
172 -3.3308 1.00000
173 -3.2945 1.00000
174 -3.2888 1.00000
175 -3.2788 1.00000
176 -3.2718 1.00000
177 -3.2648 1.00000
178 -3.2627 1.00000
179 -3.2611 1.00000
180 -3.2590 1.00000
181 -3.2569 1.00000
182 -3.2538 1.00000
183 -3.2520 1.00000
184 -3.2504 1.00000
185 -3.2483 1.00000
186 -3.2455 1.00000
187 -3.2421 1.00000
188 -3.2394 1.00000
189 -3.2375 1.00000
190 -3.2321 1.00000
191 -3.2311 1.00000
192 -3.2280 1.00000
193 -3.1959 1.00000
194 -3.1283 1.00000
195 -3.1247 1.00000
196 -3.1170 1.00000
197 -3.1125 1.00000
198 -3.1096 1.00000
199 -3.1003 1.00000
200 -3.0814 1.00000
201 -3.0640 1.00000
202 -3.0586 1.00000
203 -3.0496 1.00000
204 -3.0453 1.00000
205 -3.0363 1.00000
206 -3.0147 1.00000
207 -2.9915 1.00000
208 -2.9685 1.00000
209 -2.9592 1.00000
210 -2.9508 1.00000
211 -2.9464 1.00000
212 -2.9327 1.00000
213 -2.9273 1.00000
214 -2.9179 1.00000
215 -2.9067 1.00000
216 -2.7183 1.00000
217 -2.6046 1.00000
218 -2.5564 1.00000
219 -2.5555 1.00000
220 -2.5482 1.00000
221 -2.5457 1.00000
222 -2.5428 1.00000
223 -2.5410 1.00000
224 -2.4917 1.00000
225 -2.4899 1.00000
226 -2.4834 1.00000
227 -2.4828 1.00000
228 -2.4798 1.00000
229 -2.4663 1.00000
230 -2.4318 1.00000
231 -2.4255 1.00000
232 -2.4196 1.00000
233 -2.3994 1.00000
234 -2.3656 1.00000
235 -2.3447 1.00000
236 -2.3110 1.00000
237 -2.2849 1.00000
238 -2.2787 1.00000
239 -2.2772 1.00000
240 -2.2743 1.00000
241 -2.2727 1.00000
242 -2.2678 1.00000
243 -2.1937 1.00000
244 -2.1882 1.00000
245 -2.1856 1.00000
246 -2.1760 1.00000
247 -2.1440 1.00000
248 -2.0717 1.00000
249 -1.9105 1.00000
250 -1.8991 1.00000
251 -1.8923 1.00000
252 -1.8883 1.00000
253 -1.8867 1.00000
254 -1.8826 1.00000
255 -1.8487 1.00000
256 -1.8294 1.00000
257 -1.8137 1.00000
258 -1.8109 1.00000
259 -1.8052 1.00000
260 -1.8028 1.00000
261 -1.8009 1.00000
262 -1.7978 1.00000
263 -1.7752 1.00000
264 -1.7737 1.00000
265 -1.7698 1.00000
266 -1.7668 1.00000
267 -1.7654 1.00000
268 -1.7593 1.00000
269 -1.6048 1.00000
270 -1.5989 1.00000
271 -1.5941 1.00000
272 -1.5889 1.00000
273 -1.5857 1.00000
274 -1.5844 1.00000
275 -1.5384 1.00000
276 -1.5289 1.00000
277 -1.5262 1.00000
278 -1.5184 1.00000
279 -1.5167 1.00000
280 -1.4874 1.00000
281 -1.4814 1.00000
282 -1.4738 1.00000
283 -1.4713 1.00000
284 -1.4649 1.00000
285 -1.4544 1.00000
286 -1.4465 1.00000
287 -1.4385 1.00000
288 -1.3402 1.00000
289 -1.3238 1.00000
290 -1.3193 1.00000
291 -1.3148 1.00000
292 -1.3112 1.00000
293 -1.3040 1.00000
294 -1.2995 1.00000
295 -1.2059 1.00000
296 -1.2024 1.00000
297 -1.1985 1.00000
298 -1.0278 1.00000
299 -1.0151 1.00000
300 -0.9969 1.00000
301 -0.8013 1.00000
302 -0.7962 1.00000
303 -0.7929 1.00000
304 -0.7922 1.00000
305 -0.7892 1.00000
306 -0.7880 1.00000
307 -0.7290 1.00000
308 -0.7246 1.00000
309 -0.6521 1.00000
310 -0.6044 1.00000
311 -0.5986 1.00000
312 -0.5923 1.00000
313 -0.5900 1.00000
314 -0.5768 1.00000
315 -0.5405 1.00000
316 -0.4785 1.00000
317 -0.4693 1.00000
318 -0.4442 1.00000
319 -0.3925 1.00057
320 -0.3904 1.00069
321 -0.3888 1.00080
322 -0.2865 0.88729
323 -0.2728 0.71071
324 -0.2293 0.07476
325 -0.2279 0.06313
326 -0.2243 0.03647
327 -0.2224 0.02398
328 -0.2193 0.00708
329 -0.2167 -0.00443
330 -0.2137 -0.01515
331 -0.2132 -0.01660
332 -0.2118 -0.02065
333 -0.2041 -0.03329
334 -0.2024 -0.03446
335 -0.1954 -0.03488
336 -0.1599 -0.00803
337 -0.1589 -0.00754
338 -0.1557 -0.00604
339 -0.0209 -0.00000
340 -0.0010 -0.00000
341 0.0102 -0.00000
342 0.0185 -0.00000
343 0.0191 -0.00000
344 0.0220 -0.00000
345 0.0224 -0.00000
346 0.0282 -0.00000
347 0.0379 -0.00000
348 0.0412 -0.00000
349 0.0444 -0.00000
350 0.0463 -0.00000
351 0.0495 -0.00000
352 0.0514 -0.00000
353 0.1263 -0.00000
354 0.3242 -0.00000
355 0.3273 -0.00000
356 0.3291 -0.00000
357 0.3530 -0.00000
358 0.3536 -0.00000
359 0.3552 -0.00000
360 0.4168 -0.00000
361 0.6815 -0.00000
362 0.6960 -0.00000
363 0.7168 -0.00000
364 1.8058 0.00000
365 1.8071 0.00000
366 1.8090 0.00000
367 1.8095 0.00000
368 1.8104 0.00000
369 1.8119 0.00000
370 1.9600 0.00000
371 2.0838 0.00000
372 2.1177 0.00000
373 2.1259 0.00000
374 2.1310 0.00000
375 2.1348 0.00000
376 2.1426 0.00000
377 2.1682 0.00000
378 2.2205 0.00000
379 2.3112 0.00000
380 2.3346 0.00000
381 2.3416 0.00000
382 2.3496 0.00000
383 2.3517 0.00000
384 2.4005 0.00000
385 2.4643 0.00000
386 2.4735 0.00000
387 2.4891 0.00000
388 2.5254 0.00000
389 2.8176 0.00000
390 2.8204 0.00000
391 2.8367 0.00000
392 3.4046 0.00000
393 3.4436 0.00000
394 3.4556 0.00000
395 3.4756 0.00000
396 3.4977 0.00000
397 3.5262 0.00000
398 4.2629 0.00000
399 4.3991 0.00000
400 4.4115 0.00000
401 4.4426 0.00000
402 4.4708 0.00000
403 4.5358 0.00000
404 4.7830 0.00000
405 4.8994 0.00000
406 5.1108 0.00000
407 5.2103 0.00000
408 5.2727 0.00000
409 5.3121 0.00000
410 5.3375 0.00000
411 5.3642 0.00000
412 5.3706 0.00000
413 5.5648 0.00000
414 5.5819 0.00000
415 5.7571 0.00000
416 5.7723 0.00000
417 5.7768 0.00000
418 5.8415 0.00000
419 5.8691 0.00000
420 5.9015 0.00000
421 6.0348 0.00000
422 6.1078 0.00000
423 6.2456 0.00000
424 6.2592 0.00000
425 6.3560 0.00000
426 6.3704 0.00000
427 6.3985 0.00000
428 6.4254 0.00000
429 6.5026 0.00000
430 6.5492 0.00000
431 6.7417 0.00000
432 6.8014 0.00000
433 6.8133 0.00000
434 6.8616 0.00000
435 6.8732 0.00000
436 6.9216 0.00000
437 7.0138 0.00000
438 7.0622 0.00000
439 7.1264 0.00000
440 7.1492 0.00000
441 7.1831 0.00000
442 7.2417 0.00000
443 7.3154 0.00000
444 7.3373 0.00000
445 7.3834 0.00000
446 7.4163 0.00000
447 7.4561 0.00000
448 7.4785 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2891 1.00000
2 -20.8266 1.00000
3 -20.7025 1.00000
4 -19.3766 1.00000
5 -11.7284 1.00000
6 -9.6179 1.00000
7 -9.1238 1.00000
8 -8.9323 1.00000
9 -8.5175 1.00000
10 -8.3250 1.00000
11 -8.3229 1.00000
12 -8.2557 1.00000
13 -7.6218 1.00000
14 -7.4364 1.00000
15 -7.4338 1.00000
16 -7.3070 1.00000
17 -7.1950 1.00000
18 -7.1117 1.00000
19 -7.1034 1.00000
20 -7.0976 1.00000
21 -7.0907 1.00000
22 -7.0212 1.00000
23 -6.9199 1.00000
24 -6.9159 1.00000
25 -6.8634 1.00000
26 -6.7621 1.00000
27 -6.7609 1.00000
28 -6.7246 1.00000
29 -6.6959 1.00000
30 -6.6937 1.00000
31 -6.6368 1.00000
32 -6.5927 1.00000
33 -6.5821 1.00000
34 -6.5410 1.00000
35 -6.4795 1.00000
36 -6.4781 1.00000
37 -6.4600 1.00000
38 -6.3777 1.00000
39 -6.3708 1.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71884
E6 (eV) : -19.9435
E8 (eV) : -17.7753
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389217.22192388631.20907************ -362.15428 -193.72316 -13.52269
Hartree399455.06037399009.11260************ -260.22998 -171.04530 26.40020
E(xc) -2990.39564 -2990.77601 -3008.86212 -0.42211 -0.22328 -0.23412
Local ************************806807.57964 605.49950 363.14766 -18.92390
n-local 310.08383 303.63551 242.19537 1.90437 2.38664 0.63238
augment 3335.88632 3338.15646 3449.62594 0.24192 -0.98075 -0.50602
Kinetic 9860.05017 9873.40306 10141.87149 14.18451 2.04561 6.63684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68222 -39.62058 -26.73656 0.02544 0.01259 -0.02696
-------------------------------------------------------------------------------------
Total -67.85686 -65.86854 -6.72707 -0.95063 1.62001 0.45572
in kB -35.15372 -34.12366 -3.48501 -0.49248 0.83926 0.23609
external pressure = -24.25 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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5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.619E+00 0.118E+01 0.287E+04 0.619E+00 -.119E+01 -.287E+04 -.631E-03 0.758E-02 -.991E+00 -.491E-04 -.810E-04 -.170E-02
0.897E+00 0.843E+00 0.288E+04 -.905E+00 -.824E+00 -.288E+04 0.905E-02 -.211E-01 -.103E+01 0.160E-03 0.441E-03 -.160E-02
0.396E+00 -.202E+01 0.106E+04 -.401E+00 0.203E+01 -.106E+04 0.706E-02 -.127E-01 -.374E+00 -.353E-03 -.289E-03 -.519E-02
-.193E+01 0.460E+00 0.107E+04 0.194E+01 -.437E+00 -.107E+04 -.463E-03 -.233E-01 -.425E+00 -.520E-03 0.461E-03 -.531E-02
-.279E+01 -.256E+01 0.107E+04 0.279E+01 0.260E+01 -.107E+04 0.219E-02 -.363E-01 -.368E+00 -.158E-03 -.491E-03 -.532E-02
0.406E+01 0.679E+00 0.107E+04 -.404E+01 -.645E+00 -.107E+04 -.113E-01 -.336E-01 -.335E+00 -.247E-03 0.607E-03 -.536E-02
-.278E+00 0.145E+01 0.106E+04 0.274E+00 -.145E+01 -.106E+04 0.443E-02 0.854E-02 -.389E+00 -.975E-04 -.786E-03 -.533E-02
0.308E+01 0.421E+01 0.107E+04 -.304E+01 -.421E+01 -.107E+04 -.432E-01 -.110E-02 -.395E+00 0.716E-04 0.105E-03 -.541E-02
0.512E+00 -.173E+01 0.107E+04 -.492E+00 0.175E+01 -.106E+04 -.210E-01 -.111E-01 -.359E+00 -.274E-04 -.933E-03 -.518E-02
0.154E+01 0.242E+01 0.106E+04 -.147E+01 -.242E+01 -.106E+04 -.716E-01 -.888E-02 -.443E+00 -.537E-03 0.242E-03 -.513E-02
-.388E+01 0.596E+00 0.108E+04 0.385E+01 -.551E+00 -.108E+04 0.251E-01 -.477E-01 -.398E+00 0.367E-03 0.632E-03 -.540E-02
-.476E+00 -.581E+01 0.107E+04 0.483E+00 0.581E+01 -.107E+04 -.838E-02 -.356E-02 -.350E+00 0.303E-03 -.328E-03 -.518E-02
0.169E+01 0.770E+00 0.108E+04 -.169E+01 -.771E+00 -.108E+04 -.462E-02 -.296E-03 -.329E+00 0.400E-03 0.726E-03 -.541E-02
0.276E+01 -.530E+01 0.107E+04 -.276E+01 0.529E+01 -.107E+04 0.539E-02 0.635E-02 -.356E+00 0.208E-03 -.989E-04 -.507E-02
-.299E+01 0.378E+01 0.106E+04 0.298E+01 -.377E+01 -.106E+04 0.683E-02 -.608E-03 -.408E+00 0.755E-04 0.459E-03 -.500E-02
-.301E+00 0.569E+00 0.106E+04 0.285E+00 -.589E+00 -.106E+04 0.175E-01 0.210E-01 -.427E+00 0.200E-03 -.289E-03 -.482E-02
-.117E+01 0.553E+01 0.107E+04 0.112E+01 -.554E+01 -.107E+04 0.485E-01 0.386E-02 -.414E+00 0.391E-03 0.352E-03 -.531E-02
0.185E+00 -.288E+01 0.105E+04 -.178E+00 0.279E+01 -.105E+04 -.534E-02 0.959E-01 -.509E+00 -.730E-04 -.380E-03 -.476E-02
0.946E+01 0.176E+02 -.742E+03 -.944E+01 -.176E+02 0.742E+03 -.325E-01 0.177E-02 0.315E+00 0.234E-03 0.411E-03 -.504E-02
0.156E+02 -.527E+01 -.735E+03 -.156E+02 0.527E+01 0.734E+03 0.769E-02 -.222E-02 0.367E+00 0.122E-03 0.578E-03 -.515E-02
0.104E+02 0.968E+01 -.766E+03 -.104E+02 -.967E+01 0.766E+03 0.327E-01 -.119E-01 0.373E+00 -.284E-03 0.273E-03 -.504E-02
0.264E+01 -.343E+01 -.764E+03 -.267E+01 0.340E+01 0.764E+03 0.260E-01 0.332E-01 0.421E+00 -.470E-03 0.390E-03 -.526E-02
0.243E+01 0.141E+02 -.778E+03 -.240E+01 -.141E+02 0.778E+03 -.224E-01 0.104E-01 0.373E+00 0.424E-03 -.399E-03 -.501E-02
-.423E+01 -.551E+01 -.780E+03 0.423E+01 0.550E+01 0.780E+03 0.210E-02 0.471E-02 0.403E+00 -.223E-03 -.615E-03 -.518E-02
0.296E+01 0.606E+01 -.781E+03 -.296E+01 -.609E+01 0.781E+03 0.288E-02 0.264E-01 0.389E+00 -.891E-04 -.662E-03 -.501E-02
0.699E+01 -.619E+01 -.774E+03 -.698E+01 0.625E+01 0.773E+03 -.170E-01 -.600E-01 0.395E+00 0.201E-03 -.274E-04 -.501E-02
-.167E+02 -.667E+01 -.746E+03 0.167E+02 0.665E+01 0.746E+03 0.135E-02 0.201E-01 0.401E+00 -.938E-04 0.306E-03 -.524E-02
-.946E+01 0.145E+02 -.742E+03 0.955E+01 -.145E+02 0.742E+03 -.872E-01 0.666E-02 0.442E+00 0.549E-03 0.327E-03 -.521E-02
-.206E+01 -.829E+01 -.720E+03 0.204E+01 0.831E+01 0.720E+03 0.477E-02 -.231E-01 0.269E+00 0.440E-03 0.589E-03 -.528E-02
-.966E+01 0.574E+01 -.772E+03 0.963E+01 -.580E+01 0.771E+03 0.101E-01 0.647E-01 0.405E+00 -.501E-03 0.203E-03 -.524E-02
-.659E+01 -.166E+02 -.755E+03 0.659E+01 0.167E+02 0.755E+03 0.395E-02 -.428E-01 0.406E+00 -.287E-04 -.668E-03 -.517E-02
-.155E+01 -.195E+01 -.786E+03 0.153E+01 0.196E+01 0.786E+03 0.212E-01 -.355E-02 0.384E+00 -.488E-03 -.491E-03 -.502E-02
0.416E+01 -.199E+02 -.774E+03 -.416E+01 0.198E+02 0.774E+03 0.275E-02 0.106E+00 0.204E+00 0.500E-04 -.108E-04 -.506E-02
-.373E+01 0.604E+01 -.783E+03 0.374E+01 -.603E+01 0.783E+03 -.164E-01 -.795E-02 0.381E+00 0.152E-03 -.217E-03 -.495E-02
0.910E+01 0.582E+02 -.243E+04 -.906E+01 -.587E+02 0.242E+04 -.475E-01 0.531E+00 0.147E+01 0.303E-03 0.493E-03 -.123E-02
0.271E+02 0.601E+02 -.260E+04 -.271E+02 -.602E+02 0.260E+04 -.253E-01 0.149E+00 0.100E+01 0.750E-04 -.884E-04 -.107E-02
0.702E+02 0.560E+02 -.250E+04 -.707E+02 -.569E+02 0.250E+04 0.452E+00 0.852E+00 0.222E+01 0.885E-04 0.376E-03 -.112E-02
-.120E+02 0.662E+02 -.258E+04 0.120E+02 -.663E+02 0.258E+04 -.259E-01 0.366E-01 0.889E+00 0.424E-03 -.171E-03 -.129E-02
0.232E+02 -.829E+02 -.246E+04 -.229E+02 0.837E+02 0.246E+04 -.348E+00 -.825E+00 0.236E+01 0.170E-03 0.357E-03 -.136E-02
0.119E+02 -.251E+02 -.262E+04 -.120E+02 0.252E+02 0.262E+04 0.596E-01 -.846E-01 0.906E+00 0.837E-04 -.118E-03 -.149E-02
0.531E+02 -.267E+02 -.257E+04 -.535E+02 0.269E+02 0.257E+04 0.393E+00 -.237E+00 0.122E+01 0.347E-04 0.350E-03 -.142E-02
0.879E+01 0.823E+01 -.264E+04 -.882E+01 -.818E+01 0.264E+04 0.205E-01 -.490E-01 0.985E+00 0.198E-03 -.405E-03 -.140E-02
0.125E+02 0.169E+02 -.264E+04 -.125E+02 -.170E+02 0.264E+04 0.390E-01 0.108E+00 0.991E+00 -.905E-04 -.229E-03 -.116E-02
-.130E+01 0.124E+02 -.262E+04 0.118E+01 -.124E+02 0.261E+04 0.108E+00 0.133E-01 0.998E+00 -.319E-03 0.365E-03 -.133E-02
-.280E+02 0.181E+02 -.263E+04 0.280E+02 -.182E+02 0.263E+04 0.228E-01 0.245E-01 0.959E+00 -.410E-03 -.249E-03 -.147E-02
-.785E+02 0.227E+02 -.253E+04 0.786E+02 -.228E+02 0.253E+04 -.102E+00 0.133E+00 0.526E+00 -.680E-04 0.428E-03 -.141E-02
-.140E+02 -.241E+02 -.263E+04 0.140E+02 0.242E+02 0.263E+04 -.244E-01 -.288E-01 0.975E+00 -.154E-03 -.737E-03 -.143E-02
-.455E+02 -.801E+02 -.247E+04 0.459E+02 0.800E+02 0.247E+04 -.384E+00 -.487E-01 0.319E+00 0.172E-03 0.988E-04 -.160E-02
-.641E+01 -.543E+02 -.262E+04 0.648E+01 0.545E+02 0.262E+04 -.676E-01 -.125E+00 0.981E+00 -.125E-03 -.527E-03 -.149E-02
-.368E+02 -.281E+02 -.261E+04 0.368E+02 0.282E+02 0.261E+04 -.438E-01 -.334E-01 0.955E+00 -.390E-03 0.482E-04 -.151E-02
-.206E+02 0.209E+02 -.221E+03 0.203E+02 -.208E+02 0.218E+03 0.630E+00 -.157E+01 0.523E+01 -.375E-05 0.147E-04 0.189E-03
-.540E+02 -.266E+02 -.263E+03 0.555E+02 0.273E+02 0.261E+03 -.265E+01 -.834E+00 0.311E+01 0.174E-05 0.101E-04 0.132E-03
-.272E+02 0.325E+02 -.318E+03 0.335E+02 -.357E+02 0.321E+03 -.644E+01 0.343E+01 -.308E+01 0.388E-04 -.220E-05 0.184E-03
0.236E+02 -.904E+02 -.335E+03 -.242E+02 0.979E+02 0.338E+03 0.439E+00 -.761E+01 -.312E+01 0.217E-04 0.739E-05 0.160E-03
-.362E+02 -.155E+03 -.166E+04 0.118E+02 0.160E+03 0.165E+04 0.258E+02 -.363E+01 0.198E+01 0.591E-04 0.661E-05 0.100E-02
0.170E+03 -.459E+01 -.182E+04 -.199E+03 -.165E+02 0.179E+04 0.290E+02 0.212E+02 0.248E+02 0.134E-03 0.641E-06 0.105E-02
-.192E+03 0.271E+03 -.166E+04 0.211E+03 -.308E+03 0.167E+04 -.185E+02 0.372E+02 -.136E+02 -.896E-04 0.101E-03 0.952E-03
0.264E+03 0.428E+02 -.167E+04 -.312E+03 -.494E+02 0.168E+04 0.488E+02 0.639E+01 -.915E+01 0.731E-04 -.291E-04 0.952E-03
-.196E+03 -.136E+03 -.175E+04 0.198E+03 0.145E+03 0.176E+04 -.279E+01 -.820E+01 -.146E+02 -.296E-04 -.535E-04 0.916E-03
-----------------------------------------------------------------------------------------------
-.742E+02 -.467E+02 0.764E+01 0.284E-13 0.171E-12 -.309E-10 0.742E+02 0.467E+02 -.743E+01 0.190E-03 0.162E-04 -.203E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00193 6.36559 0.01898 0.000778 -0.002437 -0.007524
9.61867 8.76655 0.01647 0.001620 -0.001131 -0.004146
8.23227 6.36659 0.01782 0.001809 -0.000006 -0.007197
6.84456 8.76679 0.02589 0.001847 -0.001613 -0.003152
12.38727 3.96439 0.02019 0.001074 -0.000280 -0.004318
11.00372 1.56236 0.03055 0.001130 0.000674 -0.002600
9.61776 3.96425 0.02110 0.001666 -0.000357 -0.006384
2.68852 1.56523 0.01981 0.003006 0.001170 -0.008213
15.16046 8.76625 0.03155 0.002412 -0.000943 -0.002153
13.77235 6.36724 0.01643 0.002985 -0.001272 -0.002875
12.38746 8.76594 0.02369 0.002029 -0.000580 -0.001889
5.45927 6.36627 0.01549 0.002695 0.000060 -0.006202
8.23101 1.56269 0.02619 0.002283 -0.000251 -0.005291
6.84667 3.96375 0.01934 0.002477 -0.000189 -0.009231
5.45995 1.56293 0.02411 -0.000413 -0.001512 -0.009378
4.07335 3.96418 0.01436 0.001066 -0.001467 -0.010008
12.38776 7.16071 2.31643 0.001808 -0.000049 -0.007075
11.00296 4.75742 2.31597 0.000449 0.000343 -0.007894
9.61793 7.16393 2.31270 0.001615 0.001662 -0.009705
13.77430 4.76001 2.30691 0.002452 0.000463 -0.007057
11.00317 9.56094 2.32267 0.000116 0.002068 -0.006446
4.07595 2.36105 2.31602 -0.002613 -0.003040 -0.010077
8.23383 9.56506 2.31394 -0.001267 0.008400 -0.014299
12.39240 2.35768 2.32127 -0.000606 -0.004011 -0.009818
8.23108 4.76054 2.31121 -0.002365 -0.002252 -0.007449
6.84359 7.16077 2.31397 -0.001078 -0.001089 -0.004404
5.45851 4.75942 2.30582 -0.005205 -0.000324 -0.015640
15.16060 7.15880 2.31699 0.002038 -0.000651 -0.002835
9.61884 2.35596 2.32130 -0.001482 0.002161 -0.004145
13.77362 9.56031 2.32610 0.001055 0.000327 -0.005604
6.84530 2.35883 2.31946 -0.000632 -0.001656 -0.013453
16.54714 9.55430 2.33447 0.000825 -0.000639 -0.004970
5.46020 3.15166 4.56817 -0.005566 -0.003424 -0.018963
4.06897 5.55278 4.55425 -0.002612 -0.000855 -0.005073
2.68259 3.15203 4.57116 -0.005444 -0.000768 -0.013746
12.38354 5.55059 4.56625 -0.001800 0.002110 -0.006670
6.84639 0.75617 4.58459 0.001474 0.000246 -0.009997
11.00213 7.95646 4.57833 0.000710 -0.003353 -0.009893
4.07228 0.75753 4.57957 -0.001308 -0.002511 -0.012226
13.77336 7.96114 4.57624 -0.000711 0.000192 -0.004894
9.61983 5.55278 4.56488 0.000419 -0.004018 -0.009577
8.23870 3.15140 4.56945 0.003799 0.000410 -0.006295
6.84402 5.55469 4.55736 -0.011127 0.000800 -0.007306
11.00327 3.14748 4.57810 -0.012646 0.007906 0.005509
8.23076 7.96839 4.56199 0.000441 -0.001829 -0.008154
1.29918 0.75388 4.58414 -0.002526 -0.001483 -0.011084
5.45884 7.94824 4.59217 -0.000956 -0.005707 0.001630
9.61797 0.75207 4.58902 -0.001087 0.001010 -0.006904
6.84749 3.93527 6.83954 -0.001948 -0.004950 -0.004493
5.45620 1.54354 6.88131 0.000845 -0.003535 -0.013155
4.05320 3.93494 6.83563 -0.000057 -0.003887 -0.005433
8.23047 1.54787 6.88742 -0.000624 -0.003620 -0.015555
5.45272 6.34426 6.85489 -0.016085 -0.020264 0.041611
15.15297 8.75344 6.89007 -0.004296 0.001221 -0.009890
13.75197 6.35764 6.84044 -0.006949 -0.003621 -0.006274
12.38326 8.75524 6.88349 -0.001571 -0.002351 -0.010231
2.67934 1.54372 6.88102 -0.002434 -0.003226 -0.013766
12.37717 3.94890 6.87406 -0.003272 -0.001841 -0.012136
10.99774 1.54875 6.88810 -0.004111 0.005775 -0.013430
9.61940 3.94745 6.87732 -0.026558 0.026852 0.049709
9.61525 8.75489 6.87678 0.000962 0.008284 -0.016795
8.24325 6.36871 6.82343 0.008213 -0.141353 0.287099
6.84603 8.75428 6.88195 -0.003873 0.003316 -0.017087
10.99953 6.35262 6.87426 0.010511 0.000869 -0.005307
8.35381 3.62246 9.66099 0.294736 -1.535472 1.850822
8.31407 5.38995 8.78614 -1.190880 -0.203644 1.938777
5.54136 4.88841 9.60795 -0.122524 0.206256 -0.068415
4.69814 6.19516 9.59350 -0.085429 -0.039153 0.081074
7.58544 5.16569 9.61123 1.301440 0.940374 -1.209260
4.72978 5.29627 9.21367 0.163872 0.073562 0.141135
8.49841 3.28114 10.67716 0.169873 0.190749 -1.838630
6.39527 4.39919 11.52080 0.270628 -0.204208 0.628869
7.82252 4.59450 11.29372 -0.735104 0.733563 -1.414161
-----------------------------------------------------------------------------------
total drift: -0.000310 -0.000037 -0.000993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0957190541 eV
energy without entropy= -454.0945801585 energy(sigma->0) = -454.09533942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 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 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 7.837
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 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.273 7.198 7.837
43 0.366 0.275 7.198 7.839
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.216 7.802
50 0.375 0.214 7.204 7.793
51 0.367 0.212 7.210 7.790
52 0.375 0.215 7.202 7.793
53 0.361 0.215 7.204 7.781
54 0.374 0.212 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.207 7.801
61 0.376 0.215 7.202 7.793
62 0.382 0.228 7.210 7.819
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.203 7.794
65 1.025 0.586 0.310 1.921
66 0.996 0.506 0.234 1.736
67 1.142 0.637 0.343 2.123
68 1.176 0.625 0.351 2.151
69 0.153 0.621 0.000 0.774
70 0.148 0.638 0.000 0.786
71 0.152 0.628 0.000 0.780
72 0.154 0.625 0.000 0.779
73 0.525 0.672 0.093 1.290
--------------------------------------------------
tot 29.16 21.15 462.17 512.48
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): 5823.765
User time (sec): 4603.988
System time (sec): 1219.778
Elapsed time (sec): 5827.810
Maximum memory used (kb): 220080.
Average memory used (kb): N/A
Minor page faults: 142594
Major page faults: 0
Voluntary context switches: 3659