./iterations/neb0_image03_iter35_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 06:43:25
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 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 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 2 2.77 3 2.77 8 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.80
7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 5 2.80 16 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.77 31 2.77 27 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 46 2.76 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.494 0.496 0.080- 43 2.75 41 2.77 26 2.77 18 2.77 27 2.77 31 2.77 29 2.77 19 2.77
42 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.79 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77
30 2.78 12 2.80 9 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 25 2.77 48 2.77 31 2.77 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 30 2.77 25 2.77 21 2.77
29 2.77 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.77 37 2.77 43 2.77 27 2.77 35 2.77 39 2.77
42 2.78 34 2.78 51 2.78 50 2.81
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78
53 2.78 43 2.78 55 2.79 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 46 2.77 39 2.77 36 2.77 33 2.77
44 2.77 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.76 44 2.77 17 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.81
41 0.578 0.578 0.158- 36 2.76 43 2.76 25 2.77 42 2.77 44 2.77 18 2.77 62 2.77 38 2.78
19 2.78 45 2.78 64 2.79 60 2.82
42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 49 2.77 41 2.77 31 2.77 43 2.77
25 2.77 33 2.78 60 2.81 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 53 2.77 33 2.77 42 2.77 45 2.77
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 48 2.77 36 2.77 46 2.77 18 2.77
35 2.77 58 2.79 59 2.80 60 2.80
45 0.328 0.829 0.157- 26 2.76 19 2.76 39 2.77 23 2.77 46 2.77 47 2.77 38 2.77 43 2.77
62 2.78 41 2.78 61 2.80 63 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 45 2.77 28 2.77 40 2.77 34 2.77
48 2.77 43 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
47 2.77 59 2.79 54 2.80 52 2.81
49 0.413 0.410 0.236- 52 2.76 33 2.76 42 2.77 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80
62 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80
33 2.81
51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 49 2.80 34 2.80
53 2.80
52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80
51 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.79
53 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 2.78 37 2.80 38 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 64 2.77 51 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.237- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.78 62 2.79 44 2.80 42 2.81
41 2.82
61 0.412 0.911 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.412 0.664 0.236- 66 2.25 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.78 60 2.79
43 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 45 2.80
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.79 36 2.81
38 2.81
65 0.545 0.393 0.330- 69 1.18 71 1.34 66 1.86 73 1.89
66 0.453 0.574 0.308- 69 1.00 65 1.86 62 2.25
67 0.253 0.495 0.326- 70 0.98 68 1.56
68 0.111 0.635 0.325- 70 0.98 67 1.56 53 2.71
69 0.443 0.496 0.320- 66 1.00 65 1.18
70 0.156 0.537 0.316- 68 0.98 67 0.98
71 0.588 0.353 0.374- 65 1.34
72 0.340 0.472 0.399-
73 0.458 0.489 0.385- 65 1.89
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660905400 0.663070140 0.000926280
0.411068970 0.912988600 0.000721610
0.411124420 0.663105580 0.001034110
0.161040070 0.913044890 0.000963820
0.911124310 0.412913460 0.001040390
0.911218690 0.162901780 0.001102940
0.661060670 0.413063230 0.000947880
0.161021820 0.163117280 0.000913460
0.911092390 0.913028830 0.001160880
0.910887460 0.663055780 0.000954310
0.660963350 0.913004380 0.000939970
0.161125820 0.663022200 0.001020900
0.661101170 0.162913830 0.001015770
0.411163800 0.412952540 0.001069210
0.411028720 0.162911660 0.001018560
0.161088550 0.412897990 0.000988500
0.744456830 0.746022410 0.079910140
0.744459030 0.495959340 0.079989860
0.494513430 0.746165840 0.079998650
0.994691320 0.495965090 0.079938760
0.494526010 0.996039510 0.079947880
0.244751530 0.246282410 0.080118920
0.244642910 0.996199160 0.079765800
0.994978940 0.246255390 0.080165020
0.494495860 0.496060640 0.080073620
0.244662410 0.745868470 0.080027440
0.244624990 0.495920570 0.079931410
0.994689880 0.745775510 0.079953790
0.744598840 0.246091150 0.080050000
0.744376150 0.996193640 0.080082840
0.494375020 0.246120670 0.080092950
0.994869440 0.995602120 0.080233240
0.328531180 0.328857020 0.157822190
0.077881480 0.578878060 0.157203770
0.078325170 0.328753510 0.157933280
0.827675370 0.578510600 0.157445330
0.578310080 0.079263750 0.157897510
0.578147110 0.828826140 0.157642080
0.328264350 0.078721580 0.157628820
0.827768140 0.829572850 0.157473680
0.578496930 0.578124640 0.157868460
0.579116200 0.328309210 0.157839830
0.328907340 0.578554360 0.157467470
0.828096620 0.328659270 0.157809180
0.327914560 0.829336630 0.157469130
0.077910420 0.079008320 0.157640340
0.078181030 0.828957960 0.157833950
0.827839140 0.079204390 0.157929640
0.413270590 0.409673190 0.235680810
0.412181390 0.160409010 0.236810610
0.160422630 0.411041260 0.235877750
0.662235640 0.161263560 0.237726150
0.161836810 0.662793410 0.235159190
0.910849670 0.912334310 0.236961170
0.909058060 0.662902110 0.235554100
0.661209720 0.912044380 0.236749640
0.161842100 0.160688260 0.236769720
0.910717190 0.411456460 0.236829570
0.911714540 0.161419370 0.236851970
0.663125400 0.410574550 0.237425670
0.411897720 0.911491370 0.236776770
0.412420280 0.663930740 0.235970950
0.161993840 0.912193120 0.236864740
0.661487220 0.661170450 0.236886920
0.545159250 0.393261850 0.330387710
0.453273650 0.574178970 0.307596560
0.253338210 0.495497590 0.326131760
0.111003860 0.635309850 0.324509780
0.442723110 0.495666520 0.319861420
0.156499520 0.536995330 0.315524110
0.588174880 0.353421260 0.373854970
0.339642380 0.471634730 0.398595080
0.457993220 0.488915390 0.385420720
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)
0.030065515 -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 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66090540 0.66307014 0.00092628
0.41106897 0.91298860 0.00072161
0.41112442 0.66310558 0.00103411
0.16104007 0.91304489 0.00096382
0.91112431 0.41291346 0.00104039
0.91121869 0.16290178 0.00110294
0.66106067 0.41306323 0.00094788
0.16102182 0.16311728 0.00091346
0.91109239 0.91302883 0.00116088
0.91088746 0.66305578 0.00095431
0.66096335 0.91300438 0.00093997
0.16112582 0.66302220 0.00102090
0.66110117 0.16291383 0.00101577
0.41116380 0.41295254 0.00106921
0.41102872 0.16291166 0.00101856
0.16108855 0.41289799 0.00098850
0.74445683 0.74602241 0.07991014
0.74445903 0.49595934 0.07998986
0.49451343 0.74616584 0.07999865
0.99469132 0.49596509 0.07993876
0.49452601 0.99603951 0.07994788
0.24475153 0.24628241 0.08011892
0.24464291 0.99619916 0.07976580
0.99497894 0.24625539 0.08016502
0.49449586 0.49606064 0.08007362
0.24466241 0.74586847 0.08002744
0.24462499 0.49592057 0.07993141
0.99468988 0.74577551 0.07995379
0.74459884 0.24609115 0.08005000
0.74437615 0.99619364 0.08008284
0.49437502 0.24612067 0.08009295
0.99486944 0.99560212 0.08023324
0.32853118 0.32885702 0.15782219
0.07788148 0.57887806 0.15720377
0.07832517 0.32875351 0.15793328
0.82767537 0.57851060 0.15744533
0.57831008 0.07926375 0.15789751
0.57814711 0.82882614 0.15764208
0.32826435 0.07872158 0.15762882
0.82776814 0.82957285 0.15747368
0.57849693 0.57812464 0.15786846
0.57911620 0.32830921 0.15783983
0.32890734 0.57855436 0.15746747
0.82809662 0.32865927 0.15780918
0.32791456 0.82933663 0.15746913
0.07791042 0.07900832 0.15764034
0.07818103 0.82895796 0.15783395
0.82783914 0.07920439 0.15792964
0.41327059 0.40967319 0.23568081
0.41218139 0.16040901 0.23681061
0.16042263 0.41104126 0.23587775
0.66223564 0.16126356 0.23772615
0.16183681 0.66279341 0.23515919
0.91084967 0.91233431 0.23696117
0.90905806 0.66290211 0.23555410
0.66120972 0.91204438 0.23674964
0.16184210 0.16068826 0.23676972
0.91071719 0.41145646 0.23682957
0.91171454 0.16141937 0.23685197
0.66312540 0.41057455 0.23742567
0.41189772 0.91149137 0.23677677
0.41242028 0.66393074 0.23597095
0.16199384 0.91219312 0.23686474
0.66148722 0.66117045 0.23688692
0.54515925 0.39326185 0.33038771
0.45327365 0.57417897 0.30759656
0.25333821 0.49549759 0.32613176
0.11100386 0.63530985 0.32450978
0.44272311 0.49566652 0.31986142
0.15649952 0.53699533 0.31552411
0.58817488 0.35342126 0.37385497
0.33964238 0.47163473 0.39859508
0.45799322 0.48891539 0.38542072
position of ions in cartesian coordinates (Angst):
11.00308714 6.36649211 0.02691067
9.61858615 8.76609331 0.02096451
8.23398708 6.36683239 0.03004339
6.84685301 8.76663378 0.02800130
12.39050809 3.96460363 0.03022584
11.00562741 1.56410738 0.03204307
9.61890799 3.96604165 0.02753820
2.68946503 1.56617651 0.02653822
15.16251836 8.76647958 0.03372636
13.77453341 6.36635423 0.02772501
12.38922740 8.76624482 0.02730840
5.46181562 6.36603181 0.02965961
8.23266651 1.56422308 0.02951057
6.84771300 3.96497886 0.03106313
5.46012646 1.56420224 0.02959162
4.07485155 3.96445510 0.02871831
12.38925511 7.16296135 2.32158230
11.00306757 4.76197168 2.32389835
9.61895296 7.16433850 2.32415372
13.77739959 4.76202688 2.32241378
11.00425443 9.56350965 2.32267873
4.07878955 2.36468953 2.32764786
8.23471073 9.56504254 2.31738887
12.39633536 2.36443010 2.32898717
8.23231268 4.76294431 2.32633178
6.84723145 7.16148329 2.32499014
5.46124309 4.76159942 2.32220024
15.16219501 7.16059074 2.32285043
9.61948600 2.36285314 2.32564557
13.77517214 9.56498954 2.32659965
6.84544340 2.36313658 2.32689337
16.54908690 9.55931003 2.33096913
5.46539424 3.15753266 4.58511526
4.07244525 5.55811879 4.56714867
2.69081165 3.15653881 4.58834269
12.38329745 5.55459061 4.57416657
6.85106007 0.76105378 4.58730349
11.00441430 7.95800439 4.57988263
4.07582281 0.75584812 4.57949739
13.77607682 7.96517395 4.57499020
9.61854168 5.55088480 4.58645951
8.24056831 3.15227284 4.58562774
6.85374922 5.55501077 4.57480979
11.00292964 3.15563396 4.58473729
8.23294115 7.96290587 4.57485801
1.30176358 0.75860126 4.57983208
5.46207156 7.95927006 4.58545691
9.61723452 0.76048384 4.58823694
6.85289186 3.93349206 6.84709595
5.45903268 1.54017295 6.87991937
4.05717587 3.94662764 6.85281753
8.23609607 1.54837795 6.90651801
5.46843001 6.36383508 6.83194163
15.15597731 8.75981112 6.88429350
13.75339918 6.36487877 6.84341472
12.38663717 8.75702735 6.87814804
2.68509424 1.54285418 6.87873141
12.37791759 3.95061419 6.88047020
11.00290719 1.54987396 6.88112097
9.62800357 3.94214650 6.89778834
9.61947460 8.75171760 6.87893623
8.25292838 6.37475519 6.85552522
6.85270562 8.75845548 6.88149197
10.99900689 6.34825217 6.88213635
8.22415270 3.77591798 9.59855981
8.20833119 5.51300030 8.93642194
5.55550091 4.75753817 9.47491420
4.75249650 6.09995068 9.42779177
7.65612864 4.75916015 9.29274570
4.71190074 5.15598023 9.16673638
8.48020836 3.39338711 10.86138855
6.38006398 4.52841805 11.58014841
7.78800226 4.69433893 11.19740148
--------------------------------------------------------------------------------------------------------
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 4624 (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) : 0.4232118E+04 (-0.2538778E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14446.286811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072165
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404938.91463659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31663435
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00354818
eigenvalues EBANDS = 2476.87116440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.11782929 eV
energy without entropy = 4232.11428111 energy(sigma->0) = 4232.11664657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4333871E+04 (-0.3931038E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14446.286811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072165
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404938.91463659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31663435
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00114860
eigenvalues EBANDS = -1856.99533546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75336734 eV
energy without entropy = -101.75221874 energy(sigma->0) = -101.75298447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3234279E+03 (-0.3027731E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14446.286811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072165
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404938.91463659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31663435
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00790738
eigenvalues EBANDS = -2180.43228172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.18125762 eV
energy without entropy = -425.18916501 energy(sigma->0) = -425.18389342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8595926E+01 (-0.8487905E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14446.286811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072165
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404938.91463659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31663435
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01162641
eigenvalues EBANDS = -2189.03192676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.77718363 eV
energy without entropy = -433.78881004 energy(sigma->0) = -433.78105910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2920289E+00 (-0.2910867E+00)
number of electron 674.0000009 magnetization 69.7845487
augmentation part 188.7062728 magnetization 54.6223330
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14446.286811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99459E+01 rms(broyden)= 0.99455E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072165
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404938.91463659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31663435
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01201507
eigenvalues EBANDS = -2189.32434434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.06921255 eV
energy without entropy = -434.08122762 energy(sigma->0) = -434.07321758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.5582704E+02 (-0.1125586E+02)
number of electron 674.0000010 magnetization 66.5180171
augmentation part 198.4896571 magnetization 47.9512536
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.117937 electrons x Angstroem
Tr[quadrupol] -14436.702900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 0.638256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68211E+01 rms(broyden)= 0.68209E+01
rms(prec ) = 0.70216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
1.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29014148
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404206.36974266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.83103569
PAW double counting = 52071.45040171 -50362.61049446
entropy T*S EENTRO = 0.00011104
eigenvalues EBANDS = -2784.16210003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.24217362 eV
energy without entropy = -378.24228466 energy(sigma->0) = -378.24221063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10032
total energy-change (2. order) :-0.1318768E+03 (-0.1689776E+02)
number of electron 674.0000009 magnetization 63.4818694
augmentation part 193.8248433 magnetization 53.3108575
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.612825 electrons x Angstroem
Tr[quadrupol] -14458.614658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076100 eV
added-field ion interaction -37.600880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91985E+01 rms(broyden)= 0.91982E+01
rms(prec ) = 0.10510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
1.3895 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.97531294
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -405012.50111754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01697905
PAW double counting = 57170.79115187 -55507.45854687
entropy T*S EENTRO = 0.01633415
eigenvalues EBANDS = -2012.28756560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.11897840 eV
energy without entropy = -510.13531255 energy(sigma->0) = -510.12442312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10094
total energy-change (2. order) : 0.8202531E+02 (-0.7393713E+01)
number of electron 674.0000010 magnetization 62.1224400
augmentation part 200.5152359 magnetization 48.9896802
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.943951 electrons x Angstroem
Tr[quadrupol] -14449.042836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.110555 eV
added-field ion interaction 51.120674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58117E+01 rms(broyden)= 0.58109E+01
rms(prec ) = 0.74614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
1.6813 0.5367 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.66241159
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404414.75296273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89354868
PAW double counting = 60320.23127505 -58691.44867189
entropy T*S EENTRO = 0.01309108
eigenvalues EBANDS = -2588.02083110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.09366571 eV
energy without entropy = -428.10675680 energy(sigma->0) = -428.09802941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.4469439E+02 (-0.4251277E+01)
number of electron 674.0000010 magnetization 59.7771363
augmentation part 198.5943465 magnetization 46.2124349
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.669339 electrons x Angstroem
Tr[quadrupol] -14440.049691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.208457 eV
added-field ion interaction -62.232094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77581E+01 rms(broyden)= 0.77575E+01
rms(prec ) = 0.10978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
2.1103 0.7359 0.2994 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.21174134
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404302.03482272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14544867
PAW double counting = 61049.38455828 -59427.18494628
entropy T*S EENTRO = -0.00989535
eigenvalues EBANDS = -2625.62861225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -472.78805472 eV
energy without entropy = -472.77815936 energy(sigma->0) = -472.78475627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) : 0.8351593E+02 (-0.4256504E+01)
number of electron 674.0000010 magnetization 57.9052234
augmentation part 201.4264210 magnetization 41.0280997
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.941148 electrons x Angstroem
Tr[quadrupol] -14451.182080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025913 eV
added-field ion interaction 21.941626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39546E+01 rms(broyden)= 0.39541E+01
rms(prec ) = 0.44958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7535
2.2473 0.7226 0.4415 0.2533 0.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.56800551
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404493.90886930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.45697529
PAW double counting = 62128.39966745 -60516.27735535
entropy T*S EENTRO = 0.01923437
eigenvalues EBANDS = -2425.85825976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.27212819 eV
energy without entropy = -389.29136256 energy(sigma->0) = -389.27853965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9724
total energy-change (2. order) : 0.1419263E+02 (-0.7393497E+00)
number of electron 674.0000010 magnetization 56.7103661
augmentation part 201.2304915 magnetization 41.2197396
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.328544 electrons x Angstroem
Tr[quadrupol] -14450.532331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003158 eV
added-field ion interaction 6.679312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23739E+01 rms(broyden)= 0.23738E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.0083 0.8135 0.8135 0.3112 0.3112 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32844667
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404521.32081933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.87801657
PAW double counting = 62558.04433796 -60947.80786957
entropy T*S EENTRO = -0.01028026
eigenvalues EBANDS = -2366.51980042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.07949477 eV
energy without entropy = -375.06921451 energy(sigma->0) = -375.07606802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.6953659E-01 (-0.4154618E+00)
number of electron 674.0000010 magnetization 55.8043161
augmentation part 201.0479011 magnetization 40.6721028
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.211331 electrons x Angstroem
Tr[quadrupol] -14448.344938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction 1.774232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20169E+01 rms(broyden)= 0.20168E+01
rms(prec ) = 0.22542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
1.9222 0.8739 0.8739 0.4466 0.1048 0.2561 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42521771
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404495.14408593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14927955
PAW double counting = 62068.54641471 -60451.22488868
entropy T*S EENTRO = -0.01079171
eigenvalues EBANDS = -2395.07957744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.00995818 eV
energy without entropy = -374.99916647 energy(sigma->0) = -375.00636095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.4154102E+00 (-0.1653231E+00)
number of electron 674.0000010 magnetization 54.7864672
augmentation part 200.9115052 magnetization 38.4824491
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.060549 electrons x Angstroem
Tr[quadrupol] -14447.986350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 0.508338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12356E+01 rms(broyden)= 0.12356E+01
rms(prec ) = 0.12666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
1.9259 0.9222 0.9222 0.5791 0.1048 0.2777 0.2777 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16052350
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404491.25142961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.61774589
PAW double counting = 61975.39755488 -60356.29312931
entropy T*S EENTRO = -0.01404109
eigenvalues EBANDS = -2397.54024583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.59454797 eV
energy without entropy = -374.58050688 energy(sigma->0) = -374.58986761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) :-0.2936760E+01 (-0.9392437E-01)
number of electron 674.0000010 magnetization 53.5141774
augmentation part 200.8626334 magnetization 37.3737632
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.116480 electrons x Angstroem
Tr[quadrupol] -14448.038207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction -2.020511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11188E+01 rms(broyden)= 0.11188E+01
rms(prec ) = 0.12012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
1.9365 0.9413 0.9413 0.5466 0.3447 0.3447 0.1048 0.2407 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63138418
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404500.24449734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.17297460
PAW double counting = 61984.02129762 -60364.38151656
entropy T*S EENTRO = -0.01708972
eigenvalues EBANDS = -2387.04233438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.53130800 eV
energy without entropy = -377.51421828 energy(sigma->0) = -377.52561143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.3011248E+01 (-0.7882735E-01)
number of electron 674.0000010 magnetization 50.3578768
augmentation part 200.7256485 magnetization 34.3576574
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.165037 electrons x Angstroem
Tr[quadrupol] -14448.671942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction -3.847623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10553E+01 rms(broyden)= 0.10553E+01
rms(prec ) = 0.11237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.0112 1.2446 1.2446 0.7471 0.7471 0.1048 0.3503 0.2749 0.2749 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80387268
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404524.11101445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.28551104
PAW double counting = 61973.66551345 -60353.09164195
entropy T*S EENTRO = -0.00809358
eigenvalues EBANDS = -2363.41517720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.54255642 eV
energy without entropy = -380.53446284 energy(sigma->0) = -380.53985856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.6996529E+01 (-0.2182422E+00)
number of electron 674.0000010 magnetization 48.0722790
augmentation part 200.4260160 magnetization 32.8206006
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.029556 electrons x Angstroem
Tr[quadrupol] -14450.546982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.689049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12965E+01 rms(broyden)= 0.12965E+01
rms(prec ) = 0.14944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.1377 1.3835 1.3835 0.9277 0.5887 0.4319 0.1048 0.2963 0.2963 0.2141
0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34131635
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404583.05551785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.23395190
PAW double counting = 61949.90582764 -60327.55720195
entropy T*S EENTRO = -0.00517116
eigenvalues EBANDS = -2313.73076397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.53908545 eV
energy without entropy = -387.53391429 energy(sigma->0) = -387.53736173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.2268555E+01 (-0.6849415E-01)
number of electron 674.0000010 magnetization 45.8785400
augmentation part 200.3051711 magnetization 30.8543022
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.086291 electrons x Angstroem
Tr[quadrupol] -14451.103900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 2.011754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10445E+01 rms(broyden)= 0.10445E+01
rms(prec ) = 0.12503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.1793 1.4429 1.4429 0.8902 0.5346 0.4968 0.4968 0.1048 0.2786 0.2786
0.2636 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66382898
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404606.60032439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.95792925
PAW double counting = 61990.71471030 -60368.31796999
entropy T*S EENTRO = -0.00722478
eigenvalues EBANDS = -2292.54706378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.80764080 eV
energy without entropy = -389.80041603 energy(sigma->0) = -389.80523254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.1797092E+01 (-0.6837010E-01)
number of electron 674.0000010 magnetization 42.2348198
augmentation part 200.2119730 magnetization 27.7370382
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.009693 electrons x Angstroem
Tr[quadrupol] -14451.048975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.225982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77641E+00 rms(broyden)= 0.77638E+00
rms(prec ) = 0.82511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
2.1431 2.1431 0.8456 0.8456 0.8537 0.8537 0.6283 0.1048 0.2923 0.2923
0.2704 0.2304 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42630747
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404613.90277780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.90902805
PAW double counting = 61958.09947069 -60335.26969964
entropy T*S EENTRO = -0.00826077
eigenvalues EBANDS = -2284.18727427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.60473268 eV
energy without entropy = -391.59647191 energy(sigma->0) = -391.60197909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.4764527E+01 (-0.1562929E+00)
number of electron 674.0000010 magnetization 40.7466178
augmentation part 200.0894226 magnetization 27.3475960
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.114529 electrons x Angstroem
Tr[quadrupol] -14451.186463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -1.986665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71148E+00 rms(broyden)= 0.71145E+00
rms(prec ) = 0.80063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
2.3261 2.3261 0.8714 0.8714 0.8577 0.8577 0.5395 0.1048 0.3155 0.3066
0.3066 0.2577 0.2176 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66524406
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404623.61043836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.05960796
PAW double counting = 61782.04177899 -60157.31366038
entropy T*S EENTRO = -0.01046941
eigenvalues EBANDS = -2276.52979584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.36925938 eV
energy without entropy = -396.35878997 energy(sigma->0) = -396.36576958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.1863524E+01 (-0.3526912E-01)
number of electron 674.0000010 magnetization 40.0069820
augmentation part 200.0357960 magnetization 27.1393130
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.148064 electrons x Angstroem
Tr[quadrupol] -14451.266836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000641 eV
added-field ion interaction -6.102544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61581E+00 rms(broyden)= 0.61581E+00
rms(prec ) = 0.68294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
2.3318 2.3318 0.8806 0.8806 0.8765 0.8765 0.4834 0.1048 0.3137 0.3137
0.2748 0.2748 0.2339 0.2339 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54910679
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404629.71333723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.70901153
PAW double counting = 61709.73713767 -60084.24357221
entropy T*S EENTRO = -0.01806543
eigenvalues EBANDS = -2267.58153799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.23278327 eV
energy without entropy = -398.21471785 energy(sigma->0) = -398.22676147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.8231445E+00 (-0.9608809E-02)
number of electron 674.0000010 magnetization 36.0703204
augmentation part 200.0295303 magnetization 23.5526888
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.158701 electrons x Angstroem
Tr[quadrupol] -14451.303994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction -7.961457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58875E+00 rms(broyden)= 0.58875E+00
rms(prec ) = 0.64615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
2.4166 2.4166 1.0492 1.0492 0.9049 0.9049 0.6131 0.6131 0.5743 0.1048
0.2957 0.2957 0.2988 0.2512 0.2146 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.69009866
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404630.02076573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.04652498
PAW double counting = 61698.82157462 -60073.33932008
entropy T*S EENTRO = -0.02144248
eigenvalues EBANDS = -2265.56107132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.05592775 eV
energy without entropy = -399.03448527 energy(sigma->0) = -399.04878025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13018
total energy-change (2. order) :-0.3522545E+01 (-0.1188456E+00)
number of electron 674.0000010 magnetization 30.6874627
augmentation part 200.0254621 magnetization 19.9391651
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.157659 electrons x Angstroem
Tr[quadrupol] -14451.708376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction -7.909183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58322E+00 rms(broyden)= 0.58321E+00
rms(prec ) = 0.62356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8175
3.4954 2.0129 1.3073 1.3073 0.9462 0.9462 0.6392 0.6392 0.6690 0.1048
0.3239 0.2979 0.2979 0.2624 0.2326 0.2035 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.74238210
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404628.69240782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24347353
PAW double counting = 61682.59172696 -60057.68266446
entropy T*S EENTRO = -0.01595219
eigenvalues EBANDS = -2267.09350439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.57847267 eV
energy without entropy = -402.56252049 energy(sigma->0) = -402.57315528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13816
total energy-change (2. order) :-0.3787164E+01 (-0.1628018E+00)
number of electron 674.0000010 magnetization 25.6039119
augmentation part 199.9832067 magnetization 16.9031679
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.136563 electrons x Angstroem
Tr[quadrupol] -14452.126262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -6.850863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51172E+00 rms(broyden)= 0.51170E+00
rms(prec ) = 0.53260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
5.3340 1.9776 1.4764 1.4764 0.9366 0.9366 0.6796 0.6796 0.7229 0.4652
0.1048 0.3263 0.2881 0.2881 0.2489 0.2161 0.2019 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80088412
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404623.68869220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.09087317
PAW double counting = 61665.03411398 -60040.89752522
entropy T*S EENTRO = -0.01811373
eigenvalues EBANDS = -2273.01565078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.36563707 eV
energy without entropy = -406.34752334 energy(sigma->0) = -406.35959916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13487
total energy-change (2. order) :-0.3296622E+01 (-0.1225772E+00)
number of electron 674.0000010 magnetization 21.7759699
augmentation part 199.9447521 magnetization 15.3196403
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.122122 electrons x Angstroem
Tr[quadrupol] -14452.201644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -5.033327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57843E+00 rms(broyden)= 0.57842E+00
rms(prec ) = 0.60252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
6.3949 1.9454 1.5608 1.5608 0.9975 0.9975 0.6868 0.6868 0.6694 0.4054
0.4054 0.1048 0.2901 0.2901 0.2537 0.2537 0.2156 0.2048 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61852878
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404608.16264061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27680642
PAW double counting = 61620.03763499 -59996.38141230
entropy T*S EENTRO = -0.02996742
eigenvalues EBANDS = -2290.34968234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66225888 eV
energy without entropy = -409.63229146 energy(sigma->0) = -409.65226974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.1628169E+01 (-0.4843155E-01)
number of electron 674.0000010 magnetization 21.4687561
augmentation part 199.9541760 magnetization 16.9023131
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.119183 electrons x Angstroem
Tr[quadrupol] -14452.010214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -4.556600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60854E+00 rms(broyden)= 0.60853E+00
rms(prec ) = 0.62916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
6.3336 1.9556 1.5422 1.5422 0.9808 0.9808 0.6866 0.6866 0.6822 0.4520
0.1048 0.3755 0.2911 0.2911 0.2549 0.2549 0.2153 0.2046 0.1868 0.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09527720
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404589.84757028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72419072
PAW double counting = 61587.84959054 -59964.63393154
entropy T*S EENTRO = -0.02518098
eigenvalues EBANDS = -2308.78127693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29042767 eV
energy without entropy = -411.26524669 energy(sigma->0) = -411.28203401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.4207925E+00 (-0.1901096E-02)
number of electron 674.0000010 magnetization 22.0850247
augmentation part 199.9574007 magnetization 17.6861822
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.118801 electrons x Angstroem
Tr[quadrupol] -14451.966586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -4.541986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60987E+00 rms(broyden)= 0.60987E+00
rms(prec ) = 0.63076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
6.2259 1.9487 1.5139 1.5139 0.9673 0.9673 0.6454 0.6912 0.6912 0.6641
0.4396 0.4396 0.1048 0.3018 0.3018 0.2633 0.2633 0.2232 0.2036 0.2088
0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10989316
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404587.96513464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29338261
PAW double counting = 61586.29028982 -59963.12906318
entropy T*S EENTRO = -0.02369361
eigenvalues EBANDS = -2310.61536797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71122022 eV
energy without entropy = -411.68752661 energy(sigma->0) = -411.70332235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1538431E+00 (-0.7356503E-03)
number of electron 674.0000010 magnetization 24.2212841
augmentation part 199.9620608 magnetization 19.4541289
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.122249 electrons x Angstroem
Tr[quadrupol] -14452.016639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction -4.673820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59296E+00 rms(broyden)= 0.59296E+00
rms(prec ) = 0.61319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
6.0682 2.1044 1.9438 1.4963 1.4963 0.9617 0.9617 0.6945 0.6945 0.6507
0.5358 0.5358 0.1048 0.3340 0.3340 0.2853 0.2853 0.2487 0.2487 0.2136
0.2045 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97803545
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404591.07781037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45222028
PAW double counting = 61593.20999079 -59970.01736248
entropy T*S EENTRO = -0.02748297
eigenvalues EBANDS = -2307.40344139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55737708 eV
energy without entropy = -411.52989411 energy(sigma->0) = -411.54821609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12168
total energy-change (2. order) : 0.3504235E+00 (-0.4835440E-02)
number of electron 674.0000010 magnetization 26.7762001
augmentation part 199.9707331 magnetization 20.7116001
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.128501 electrons x Angstroem
Tr[quadrupol] -14452.121400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -4.912818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55232E+00 rms(broyden)= 0.55232E+00
rms(prec ) = 0.57189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
6.1153 3.0812 1.9499 1.5116 1.5116 0.9736 0.9736 0.6807 0.6807 0.6662
0.5840 0.5840 0.1048 0.3604 0.3604 0.2894 0.2894 0.2541 0.2541 0.2278
0.2045 0.2118 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73899170
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404597.40418034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86401955
PAW double counting = 61622.99291106 -59999.87413871
entropy T*S EENTRO = -0.03228155
eigenvalues EBANDS = -2300.82074890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20695360 eV
energy without entropy = -411.17467205 energy(sigma->0) = -411.19619308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12525
total energy-change (2. order) : 0.1417864E+00 (-0.5321951E-02)
number of electron 674.0000010 magnetization 31.8718804
augmentation part 200.0000898 magnetization 24.2182779
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.129175 electrons x Angstroem
Tr[quadrupol] -14452.117290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction -4.938612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48656E+00 rms(broyden)= 0.48656E+00
rms(prec ) = 0.50124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
6.6419 5.6397 1.9461 1.6361 1.6361 1.0995 1.0995 0.7100 0.7100 0.6432
0.6432 0.6570 0.5678 0.1048 0.3724 0.2946 0.2946 0.3033 0.2536 0.2472
0.2135 0.2043 0.1842 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71319282
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404598.10297530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12919713
PAW double counting = 61657.14186725 -60034.30399061
entropy T*S EENTRO = -0.02360492
eigenvalues EBANDS = -2299.94732718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06516721 eV
energy without entropy = -411.04156228 energy(sigma->0) = -411.05729890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15187
total energy-change (2. order) :-0.2863099E-01 (-0.2432259E-01)
number of electron 674.0000010 magnetization 35.6213552
augmentation part 200.0884444 magnetization 25.9252323
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.119567 electrons x Angstroem
Tr[quadrupol] -14451.717826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -4.571249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56560E+00 rms(broyden)= 0.56559E+00
rms(prec ) = 0.57721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
7.3819 6.3542 1.7532 1.7532 1.7550 1.1198 1.1198 0.7309 0.7309 0.6493
0.6493 0.5781 0.5781 0.4007 0.1048 0.2973 0.2973 0.2946 0.2640 0.2440
0.2165 0.2061 0.2061 0.1827 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08062481
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404580.85699164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51798742
PAW double counting = 61716.27171804 -60094.46646909
entropy T*S EENTRO = -0.00637388
eigenvalues EBANDS = -2316.96276745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09379819 eV
energy without entropy = -411.08742431 energy(sigma->0) = -411.09167357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13157
total energy-change (2. order) : 0.3350712E+00 (-0.6503705E-02)
number of electron 674.0000010 magnetization 27.6611921
augmentation part 200.1084330 magnetization 17.4197887
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.123615 electrons x Angstroem
Tr[quadrupol] -14451.624223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -4.726027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75179E+00 rms(broyden)= 0.75179E+00
rms(prec ) = 0.76253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
7.9146 4.0351 1.9686 1.6575 1.6575 1.1270 1.1270 0.6590 0.7063 0.7063
0.6528 0.6528 0.5934 0.5934 0.4788 0.1048 0.2921 0.2921 0.3041 0.3041
0.2474 0.2474 0.2131 0.2045 0.1838 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92581897
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404578.53993326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12538580
PAW double counting = 61777.31819337 -60156.12632711
entropy T*S EENTRO = 0.00728262
eigenvalues EBANDS = -2318.79762100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75872703 eV
energy without entropy = -410.76600964 energy(sigma->0) = -410.76115457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15123
total energy-change (2. order) :-0.1258042E+01 (-0.2527495E-01)
number of electron 674.0000010 magnetization 22.7527854
augmentation part 200.0983501 magnetization 14.2036066
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101163 electrons x Angstroem
Tr[quadrupol] -14451.419701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -3.565805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45862E+00 rms(broyden)= 0.45861E+00
rms(prec ) = 0.46765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
9.6986 2.0657 2.0657 1.9280 1.7414 1.7414 1.1761 1.1761 0.7102 0.7102
0.6974 0.6974 0.5902 0.5902 0.5428 0.1048 0.3511 0.3223 0.2923 0.2923
0.2788 0.2492 0.2492 0.2132 0.2044 0.1839 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08618795
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404563.07164323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36361791
PAW double counting = 61671.48059221 -60049.64172234
entropy T*S EENTRO = -0.00914560
eigenvalues EBANDS = -2335.55312930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01676881 eV
energy without entropy = -412.00762321 energy(sigma->0) = -412.01372027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14769
total energy-change (2. order) :-0.4405017E+00 (-0.1681987E-01)
number of electron 674.0000010 magnetization 18.6369365
augmentation part 200.0956130 magnetization 12.1404779
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.075722 electrons x Angstroem
Tr[quadrupol] -14450.810879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -2.669074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46764E+00 rms(broyden)= 0.46763E+00
rms(prec ) = 0.47945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
11.3548 2.2288 2.2288 1.9021 1.7943 1.7943 1.2227 1.2227 0.7403 0.7403
0.6881 0.6881 0.5968 0.5968 0.5206 0.4527 0.1048 0.3326 0.2942 0.2942
0.2843 0.2562 0.2044 0.2132 0.2419 0.2369 0.1839 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98305059
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404536.34724671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62105643
PAW double counting = 61646.63092900 -60024.94425643
entropy T*S EENTRO = -0.03023651
eigenvalues EBANDS = -2362.69904049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45727053 eV
energy without entropy = -412.42703402 energy(sigma->0) = -412.44719169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14126
total energy-change (2. order) :-0.5290310E+00 (-0.1063270E-01)
number of electron 674.0000010 magnetization 11.4491871
augmentation part 200.0881446 magnetization 7.0778396
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.041573 electrons x Angstroem
Tr[quadrupol] -14450.176521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -1.465385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52891E+00 rms(broyden)= 0.52890E+00
rms(prec ) = 0.53996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
14.7861 2.1766 2.1766 1.9282 1.7912 1.7912 1.3118 1.3118 0.7803 0.7803
0.6684 0.6684 0.6052 0.6052 0.5782 0.5782 0.1048 0.3520 0.2966 0.2966
0.2883 0.2883 0.2478 0.2478 0.2132 0.2044 0.1747 0.1836 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18685702
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404510.15306691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84572353
PAW double counting = 61630.29691193 -60008.77700590
entropy T*S EENTRO = -0.02833467
eigenvalues EBANDS = -2389.68586012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98630153 eV
energy without entropy = -412.95796686 energy(sigma->0) = -412.97685664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15039
total energy-change (2. order) :-0.9922361E+00 (-0.2075464E-01)
number of electron 674.0000010 magnetization 5.7384622
augmentation part 200.0996005 magnetization 4.0680938
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.016477 electrons x Angstroem
Tr[quadrupol] -14449.276301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.482449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46342E+00 rms(broyden)= 0.46340E+00
rms(prec ) = 0.47189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
17.5247 2.0206 2.0206 1.9726 1.7188 1.7188 1.4200 1.4200 0.7946 0.7946
0.6311 0.6311 0.6548 0.6548 0.5971 0.5971 0.1048 0.3650 0.3041 0.3041
0.2825 0.2825 0.2591 0.2591 0.2441 0.2132 0.2044 0.1838 0.1744 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13473310
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404472.27146156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58090426
PAW double counting = 61583.05448010 -59961.62083734
entropy T*S EENTRO = 0.01141226
eigenvalues EBANDS = -2429.19624208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97853765 eV
energy without entropy = -413.98994992 energy(sigma->0) = -413.98234174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13634
total energy-change (2. order) :-0.6707314E+00 (-0.9331372E-02)
number of electron 674.0000010 magnetization 5.2746043
augmentation part 200.1318678 magnetization 4.3068417
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.051431 electrons x Angstroem
Tr[quadrupol] -14448.692922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 0.892141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20106E+00 rms(broyden)= 0.20106E+00
rms(prec ) = 0.20485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
17.5461 2.0201 2.0201 1.9725 1.7148 1.7148 1.4240 1.4240 0.7939 0.7939
0.6302 0.6302 0.6520 0.6520 0.5975 0.5975 0.3629 0.1048 0.3026 0.3026
0.2791 0.2791 0.2593 0.2593 0.2432 0.2132 0.2044 0.0410 0.1838 0.1744
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54435596
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404448.97724837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75692636
PAW double counting = 61541.25983296 -59919.74619906
entropy T*S EENTRO = 0.01250295
eigenvalues EBANDS = -2452.82791342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64926903 eV
energy without entropy = -414.66177198 energy(sigma->0) = -414.65343668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.1092938E+00 (-0.3072331E-03)
number of electron 674.0000010 magnetization 4.5894787
augmentation part 200.1314758 magnetization 3.7021049
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.051760 electrons x Angstroem
Tr[quadrupol] -14448.632233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 0.743417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18250E+00 rms(broyden)= 0.18250E+00
rms(prec ) = 0.18615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
18.1272 2.0243 2.0243 1.8577 1.7593 1.7593 1.4779 1.4779 0.7216 0.7216
0.7880 0.7880 0.6293 0.6293 0.6226 0.6226 0.6322 0.6322 0.1048 0.3589
0.3043 0.3043 0.2924 0.2924 0.2522 0.2522 0.2464 0.2132 0.2044 0.1839
0.1746 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39563082
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404446.79527755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64263112
PAW double counting = 61541.14699923 -59919.62161548
entropy T*S EENTRO = 0.01000165
eigenvalues EBANDS = -2454.86540618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75856280 eV
energy without entropy = -414.76856445 energy(sigma->0) = -414.76189668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.1418850E+00 (-0.9685541E-03)
number of electron 674.0000010 magnetization 3.1404362
augmentation part 200.1438622 magnetization 2.4152805
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.058030 electrons x Angstroem
Tr[quadrupol] -14448.294801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 0.660330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15858E+00 rms(broyden)= 0.15858E+00
rms(prec ) = 0.16532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
20.0082 1.9578 1.9578 1.9092 1.9092 1.6860 1.6860 1.5909 0.9743 0.9743
0.7401 0.7401 0.6493 0.6493 0.6182 0.6182 0.6284 0.6284 0.1048 0.3883
0.2930 0.2930 0.3171 0.3036 0.2860 0.2044 0.2132 0.2487 0.2487 0.2396
0.1839 0.1746 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31252398
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404435.95704924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46404027
PAW double counting = 61558.37247184 -59936.98652453
entropy T*S EENTRO = 0.00655616
eigenvalues EBANDS = -2465.44093991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90044782 eV
energy without entropy = -414.90700398 energy(sigma->0) = -414.90263320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12714
total energy-change (2. order) :-0.1847469E+00 (-0.1960905E-02)
number of electron 674.0000010 magnetization 1.4031156
augmentation part 200.1744085 magnetization 1.0087909
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.076635 electrons x Angstroem
Tr[quadrupol] -14447.655593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 0.414736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13488E+00 rms(broyden)= 0.13487E+00
rms(prec ) = 0.14341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
21.6147 2.2093 2.2093 1.8952 1.8952 1.6357 1.6357 1.4927 1.0455 1.0455
0.7371 0.7371 0.6747 0.6747 0.6170 0.6170 0.6251 0.5437 0.5437 0.1048
0.3446 0.2929 0.2929 0.3038 0.3038 0.2499 0.2499 0.2471 0.2132 0.2044
0.1839 0.1746 0.1808 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06685690
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404415.26049158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18557667
PAW double counting = 61576.87102009 -59955.71462845
entropy T*S EENTRO = 0.00148858
eigenvalues EBANDS = -2485.56349049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08519468 eV
energy without entropy = -415.08668326 energy(sigma->0) = -415.08569088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12290
total energy-change (2. order) :-0.6451569E-01 (-0.1484367E-02)
number of electron 674.0000010 magnetization 0.2862074
augmentation part 200.1965038 magnetization 0.2735445
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.114748 electrons x Angstroem
Tr[quadrupol] -14447.373808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 4.729392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10421E+00 rms(broyden)= 0.10421E+00
rms(prec ) = 0.11042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
21.9812 2.3866 2.3866 1.8253 1.8253 1.6300 1.6300 1.5138 1.1205 1.1205
0.7523 0.7523 0.6907 0.6907 0.6529 0.6109 0.6109 0.5467 0.5467 0.1048
0.3803 0.3404 0.2933 0.2933 0.2975 0.2975 0.2500 0.2500 0.2427 0.2132
0.2044 0.1839 0.1746 0.1696 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.38129884
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404398.26154754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03442853
PAW double counting = 61574.65560790 -59953.55395791
entropy T*S EENTRO = -0.00028563
eigenvalues EBANDS = -2506.73372816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14971037 eV
energy without entropy = -415.14942474 energy(sigma->0) = -415.14961516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.1115179E+00 (-0.1005810E-02)
number of electron 674.0000010 magnetization -0.3029910
augmentation part 200.2027376 magnetization -0.0596333
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.136936 electrons x Angstroem
Tr[quadrupol] -14447.078293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction 7.686742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97517E-01 rms(broyden)= 0.97516E-01
rms(prec ) = 0.10505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
22.4602 2.6764 2.6764 1.6332 1.6332 1.7941 1.7941 1.5816 1.1729 1.1729
0.7793 0.7793 0.7197 0.7197 0.7272 0.6444 0.6444 0.5855 0.5855 0.5260
0.1048 0.3731 0.3255 0.2929 0.2929 0.3001 0.3001 0.2495 0.2495 0.2446
0.2132 0.2044 0.1839 0.1746 0.1699 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33848635
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404385.05900802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88474437
PAW double counting = 61573.68466973 -59952.51991948
entropy T*S EENTRO = 0.00108859
eigenvalues EBANDS = -2522.91976339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26122826 eV
energy without entropy = -415.26231685 energy(sigma->0) = -415.26159112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12314
total energy-change (2. order) :-0.1920882E+00 (-0.1797680E-02)
number of electron 674.0000010 magnetization -0.5401855
augmentation part 200.2002379 magnetization -0.1645927
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.134287 electrons x Angstroem
Tr[quadrupol] -14446.543752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction 7.938711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84109E-01 rms(broyden)= 0.84107E-01
rms(prec ) = 0.86254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
23.4292 2.7943 2.7943 1.6480 1.6480 1.7811 1.7053 1.7053 1.0800 1.0800
1.0013 0.8042 0.8042 0.7142 0.7142 0.6690 0.6690 0.6154 0.6154 0.5346
0.4471 0.1048 0.3447 0.2930 0.2930 0.3032 0.3032 0.2874 0.2494 0.2494
0.2444 0.2132 0.2044 0.1839 0.1746 0.1695 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59047547
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404369.40916277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66486717
PAW double counting = 61576.54225568 -59955.21432860
entropy T*S EENTRO = 0.00190031
eigenvalues EBANDS = -2538.95779730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45331644 eV
energy without entropy = -415.45521675 energy(sigma->0) = -415.45394987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.9791755E-01 (-0.9135077E-03)
number of electron 674.0000010 magnetization -0.4702467
augmentation part 200.1938226 magnetization -0.0692360
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.127479 electrons x Angstroem
Tr[quadrupol] -14446.207887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction 7.536236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72098E-01 rms(broyden)= 0.72097E-01
rms(prec ) = 0.73286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
23.7723 2.7335 2.7335 1.6527 1.6527 1.9579 1.6684 1.6684 1.3053 1.1038
1.1038 0.6997 0.6997 0.6941 0.6941 0.6967 0.6967 0.6477 0.6477 0.5507
0.5507 0.1048 0.3716 0.3397 0.2930 0.2930 0.3012 0.3012 0.2716 0.2489
0.2489 0.2439 0.2132 0.2044 0.1839 0.1746 0.1694 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.18805330
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404360.03951957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55085397
PAW double counting = 61571.67766625 -59950.17794267
entropy T*S EENTRO = 0.00206142
eigenvalues EBANDS = -2548.08088030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55123398 eV
energy without entropy = -415.55329541 energy(sigma->0) = -415.55192112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.5914345E-01 (-0.2712052E-03)
number of electron 674.0000010 magnetization -0.2123217
augmentation part 200.1890493 magnetization 0.1446202
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.124556 electrons x Angstroem
Tr[quadrupol] -14446.106862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000454 eV
added-field ion interaction 7.363443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64722E-01 rms(broyden)= 0.64722E-01
rms(prec ) = 0.67054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
23.8624 2.6931 2.4101 2.4101 1.6487 1.6487 1.7313 1.7313 1.7398 1.1364
1.1364 0.7117 0.7117 0.7545 0.7545 0.6499 0.6499 0.6936 0.6297 0.6297
0.5782 0.5072 0.1048 0.3549 0.3239 0.2931 0.2931 0.2988 0.2988 0.2044
0.2132 0.2439 0.2497 0.2497 0.2520 0.1839 0.1746 0.1694 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.01528180
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404357.12291070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48887884
PAW double counting = 61567.82857702 -59946.25040974
entropy T*S EENTRO = 0.00149664
eigenvalues EBANDS = -2550.89976489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61037743 eV
energy without entropy = -415.61187407 energy(sigma->0) = -415.61087631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.5687620E-01 (-0.7991630E-03)
number of electron 674.0000010 magnetization -0.0612408
augmentation part 200.1855966 magnetization 0.1955984
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.117074 electrons x Angstroem
Tr[quadrupol] -14445.805236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction 6.571796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54633E-01 rms(broyden)= 0.54632E-01
rms(prec ) = 0.58413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
23.9044 4.0025 2.1608 2.1608 1.6438 1.6438 1.8881 1.8080 1.8080 1.1793
1.1793 0.8089 0.8089 0.7062 0.7062 0.7415 0.6552 0.6552 0.6346 0.6346
0.5699 0.5699 0.1048 0.3947 0.3527 0.2929 0.2929 0.3056 0.3056 0.2985
0.2044 0.2132 0.2490 0.2490 0.2494 0.2429 0.1839 0.1746 0.1694 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22368742
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404348.99435884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42064830
PAW double counting = 61569.70638056 -59948.08399938
entropy T*S EENTRO = 0.00023564
eigenvalues EBANDS = -2558.26832093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66725364 eV
energy without entropy = -415.66748928 energy(sigma->0) = -415.66733219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.2526010E-01 (-0.8014291E-03)
number of electron 674.0000010 magnetization -0.0310932
augmentation part 200.1893204 magnetization 0.1546700
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.105674 electrons x Angstroem
Tr[quadrupol] -14445.439553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction 5.616563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40572E-01 rms(broyden)= 0.40572E-01
rms(prec ) = 0.41420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
23.9621 4.7223 2.3507 2.3507 1.6424 1.6424 1.8683 1.7533 1.7533 1.2410
1.2410 0.8559 0.8559 0.8379 0.7113 0.7113 0.6629 0.6629 0.6400 0.6400
0.5940 0.5355 0.5355 0.1048 0.3643 0.3352 0.2930 0.2930 0.3099 0.2986
0.2986 0.2044 0.2132 0.2496 0.2496 0.2436 0.2457 0.1839 0.1746 0.1694
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26852868
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404338.90953436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37362965
PAW double counting = 61572.93988897 -59951.32567889
entropy T*S EENTRO = -0.00054899
eigenvalues EBANDS = -2567.36727239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69251373 eV
energy without entropy = -415.69196474 energy(sigma->0) = -415.69233074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12136
total energy-change (2. order) :-0.7737303E-01 (-0.7468384E-03)
number of electron 674.0000010 magnetization -0.0554835
augmentation part 200.1933580 magnetization 0.0682048
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.088070 electrons x Angstroem
Tr[quadrupol] -14445.143477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 4.418179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28692E-01 rms(broyden)= 0.28691E-01
rms(prec ) = 0.30660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
23.9284 5.9159 2.5307 2.5307 1.6433 1.6433 1.6922 1.6922 1.5857 1.2197
1.1261 1.1261 0.7141 0.7141 0.8322 0.8322 0.6703 0.6703 0.7020 0.7020
0.7013 0.5845 0.5845 0.4428 0.1048 0.3571 0.3305 0.2930 0.2930 0.3014
0.3014 0.2884 0.2044 0.2132 0.2493 0.2493 0.2465 0.2431 0.1839 0.1746
0.1694 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07024502
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404330.69137457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28049640
PAW double counting = 61569.99269681 -59948.36382758
entropy T*S EENTRO = -0.00096501
eigenvalues EBANDS = -2574.38563143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76988676 eV
energy without entropy = -415.76892175 energy(sigma->0) = -415.76956509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11996
total energy-change (2. order) :-0.8731078E-01 (-0.6603779E-03)
number of electron 674.0000010 magnetization -0.1402669
augmentation part 200.1910101 magnetization -0.0678884
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.071101 electrons x Angstroem
Tr[quadrupol] -14444.928310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 3.354725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20526E-01 rms(broyden)= 0.20525E-01
rms(prec ) = 0.22166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
23.8752 8.5661 2.5052 2.5052 1.6435 1.6435 1.9108 1.9108 1.6569 1.6569
1.1109 1.1109 1.0847 0.7759 0.7759 0.7132 0.7132 0.6590 0.6590 0.6157
0.6157 0.6052 0.5589 0.5589 0.1048 0.3791 0.3534 0.2930 0.2930 0.3150
0.3008 0.3008 0.2777 0.2044 0.2132 0.2496 0.2496 0.2458 0.2430 0.1839
0.1746 0.1694 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00687012
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404325.15828954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19293349
PAW double counting = 61566.48333394 -59944.81834522
entropy T*S EENTRO = -0.00094530
eigenvalues EBANDS = -2578.89122864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85719754 eV
energy without entropy = -415.85625225 energy(sigma->0) = -415.85688244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.1193073E+00 (-0.2980863E-03)
number of electron 674.0000010 magnetization -0.1882287
augmentation part 200.1870604 magnetization -0.1261519
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.059190 electrons x Angstroem
Tr[quadrupol] -14444.777021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 2.616143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18826E-01 rms(broyden)= 0.18825E-01
rms(prec ) = 0.20617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
24.0095 9.7472 2.5750 2.5750 1.6434 1.6434 1.9115 1.9115 1.6869 1.6869
1.1347 1.1347 1.1355 0.8016 0.8016 0.7116 0.7116 0.6588 0.6588 0.6224
0.6224 0.6076 0.5575 0.5575 0.4501 0.1048 0.3669 0.3402 0.2930 0.2930
0.3155 0.2985 0.2985 0.2044 0.2132 0.2723 0.2495 0.2495 0.2460 0.2429
0.1839 0.1746 0.1694 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26833308
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404321.63438456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07750158
PAW double counting = 61570.29957793 -59948.64429370
entropy T*S EENTRO = -0.00096080
eigenvalues EBANDS = -2581.67075202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97650488 eV
energy without entropy = -415.97554408 energy(sigma->0) = -415.97618462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.4932199E-01 (-0.5528208E-04)
number of electron 674.0000010 magnetization -0.2947581
augmentation part 200.1884749 magnetization -0.2296742
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.053762 electrons x Angstroem
Tr[quadrupol] -14444.722418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 2.215823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14367E-01 rms(broyden)= 0.14366E-01
rms(prec ) = 0.16281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
24.0051 10.0562 2.3253 2.3253 1.5252 1.5252 1.7875 1.7875 1.5201 1.5201
0.7262 0.7262 0.8440 0.8440 0.6818 0.6818 0.7202 0.5342 0.5152 0.5152
0.3902 0.3719 0.3469 0.1674 0.1691 0.1746 0.1815 0.1924 0.3194 0.3177
0.2105 0.2903 0.2903 0.2457 0.2457 0.2743 0.2579 0.2472 0.2407 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86803051
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404320.30676471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02417536
PAW double counting = 61573.63207660 -59952.01961472
entropy T*S EENTRO = -0.00109466
eigenvalues EBANDS = -2582.55110885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02582687 eV
energy without entropy = -416.02473221 energy(sigma->0) = -416.02546199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.1324745E-01 (-0.2488808E-04)
number of electron 674.0000010 magnetization -0.2480211
augmentation part 200.1919329 magnetization -0.1636584
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.048743 electrons x Angstroem
Tr[quadrupol] -14444.711482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.863551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14972E-01 rms(broyden)= 0.14972E-01
rms(prec ) = 0.15840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
23.8879 10.8574 2.3822 2.3822 1.4806 1.4806 1.7868 1.7868 1.6166 1.6166
0.7371 0.7371 0.8480 0.8480 0.7061 0.7061 0.7369 0.5880 0.5880 0.5144
0.5144 0.3762 0.3762 0.3419 0.3247 0.3247 0.1682 0.1693 0.1745 0.1836
0.1934 0.2974 0.2974 0.2109 0.2778 0.2511 0.2511 0.2525 0.2378 0.2442
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51577390
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404319.99061903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00407088
PAW double counting = 61574.44561439 -59952.87451943
entropy T*S EENTRO = -0.00099256
eigenvalues EBANDS = -2582.46687605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03907432 eV
energy without entropy = -416.03808176 energy(sigma->0) = -416.03874346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.4718679E-02 (-0.1347003E-04)
number of electron 674.0000010 magnetization -0.1153109
augmentation part 200.1914843 magnetization -0.0478364
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.043746 electrons x Angstroem
Tr[quadrupol] -14444.734506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 1.672491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12159E-01 rms(broyden)= 0.12159E-01
rms(prec ) = 0.12487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
23.5995 11.5569 2.5286 1.5094 1.5094 2.2299 1.8206 1.8206 1.7593 1.7593
0.7273 0.7273 0.8753 0.8753 0.8674 0.8674 0.6613 0.6613 0.6095 0.5269
0.5269 0.3873 0.3797 0.3449 0.3373 0.3373 0.3184 0.2971 0.2971 0.1911
0.1840 0.1745 0.1684 0.1693 0.2109 0.2765 0.2339 0.2477 0.2477 0.2425
0.2434 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32472744
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404321.03406911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00385002
PAW double counting = 61575.68232230 -59954.13065576
entropy T*S EENTRO = -0.00114017
eigenvalues EBANDS = -2581.21730131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04379300 eV
energy without entropy = -416.04265283 energy(sigma->0) = -416.04341294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.1112979E-02 (-0.1091125E-04)
number of electron 674.0000010 magnetization -0.0718800
augmentation part 200.1903575 magnetization -0.0388680
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.036886 electrons x Angstroem
Tr[quadrupol] -14444.769269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.300158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64039E-02 rms(broyden)= 0.64036E-02
rms(prec ) = 0.70073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
23.5176 11.8770 1.5302 1.5302 2.4980 2.3557 1.8673 1.8673 2.0569 1.3469
1.3469 0.7250 0.7250 0.9195 0.8393 0.8393 0.6565 0.6565 0.6288 0.5319
0.5137 0.5137 0.3839 0.3808 0.1690 0.1690 0.1745 0.1850 0.1850 0.3486
0.3403 0.3245 0.3245 0.2999 0.2999 0.2105 0.2789 0.2233 0.2487 0.2487
0.2441 0.2427 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95241083
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404322.74503082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01066678
PAW double counting = 61576.10100489 -59954.55884661
entropy T*S EENTRO = -0.00129484
eigenvalues EBANDS = -2579.13228981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04490598 eV
energy without entropy = -416.04361114 energy(sigma->0) = -416.04447436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8151
total energy-change (2. order) :-0.5522603E-03 (-0.4003019E-05)
number of electron 674.0000010 magnetization -0.0467373
augmentation part 200.1904728 magnetization -0.0255383
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033760 electrons x Angstroem
Tr[quadrupol] -14444.783727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.089242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44647E-02 rms(broyden)= 0.44645E-02
rms(prec ) = 0.49449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
23.4387 12.0513 2.4774 2.4774 1.5325 1.5325 1.8772 1.8772 2.0741 1.5234
1.5234 1.0045 0.7308 0.7308 0.8322 0.8322 0.6635 0.6635 0.6534 0.5694
0.5350 0.5350 0.4354 0.3854 0.1690 0.1690 0.1745 0.1850 0.1850 0.3580
0.3481 0.3403 0.3108 0.3108 0.3085 0.2105 0.2946 0.2233 0.2770 0.2488
0.2488 0.2428 0.2435 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74150103
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404323.49281037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01308069
PAW double counting = 61575.52009012 -59953.98137740
entropy T*S EENTRO = -0.00133195
eigenvalues EBANDS = -2578.17308396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04545824 eV
energy without entropy = -416.04412628 energy(sigma->0) = -416.04501425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7387
total energy-change (2. order) :-0.4291702E-03 (-0.2441233E-05)
number of electron 674.0000010 magnetization -0.0087212
augmentation part 200.1908438 magnetization 0.0057388
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.031368 electrons x Angstroem
Tr[quadrupol] -14444.794144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.918487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31109E-02 rms(broyden)= 0.31106E-02
rms(prec ) = 0.32804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
17.6072 11.9490 2.6028 2.1673 1.9378 1.8593 1.8593 1.2637 1.2637 1.1653
0.7972 0.7972 0.9340 0.8719 0.8719 0.6058 0.6058 0.6850 0.5431 0.4946
0.4362 0.4250 0.3763 0.3521 0.1477 0.1837 0.1684 0.1693 0.1745 0.3251
0.2154 0.3099 0.2922 0.2847 0.2802 0.2738 0.2378 0.2495 0.2455 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57075097
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404324.05293621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01456277
PAW double counting = 61574.70390119 -59953.16621552
entropy T*S EENTRO = -0.00133973
eigenvalues EBANDS = -2577.44308448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04588741 eV
energy without entropy = -416.04454768 energy(sigma->0) = -416.04544083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6710
total energy-change (2. order) : 0.2550159E-03 (-0.1711587E-05)
number of electron 674.0000010 magnetization -0.0188868
augmentation part 200.1904155 magnetization -0.0125012
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.029743 electrons x Angstroem
Tr[quadrupol] -14444.809241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.870907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18697E-02 rms(broyden)= 0.18693E-02
rms(prec ) = 0.20378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
17.6485 12.0133 2.6811 2.1780 1.9628 1.8737 1.8737 1.2842 1.2842 1.1676
1.1676 0.7950 0.7950 0.8174 0.8174 0.6160 0.6160 0.6880 0.5534 0.4908
0.4677 0.4677 0.1304 0.3752 0.3639 0.1685 0.1692 0.1834 0.1744 0.3375
0.2149 0.3199 0.3084 0.2932 0.2817 0.2802 0.2607 0.2379 0.2491 0.2433
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52317377
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404324.69787642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01791446
PAW double counting = 61574.14875413 -59952.60746676
entropy T*S EENTRO = -0.00132560
eigenvalues EBANDS = -2576.75727957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04563239 eV
energy without entropy = -416.04430680 energy(sigma->0) = -416.04519053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6536
total energy-change (2. order) :-0.4063520E-03 (-0.7929033E-06)
number of electron 674.0000010 magnetization 0.0123816
augmentation part 200.1903234 magnetization 0.0196947
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.028267 electrons x Angstroem
Tr[quadrupol] -14444.808813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.743339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18554E-02 rms(broyden)= 0.18550E-02
rms(prec ) = 0.22619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
17.0516 12.2132 2.7286 2.2187 2.2187 1.8495 1.8495 1.3095 1.3095 1.4037
1.4037 0.7935 0.7935 0.8198 0.8198 0.7245 0.6222 0.6222 0.6008 0.5069
0.4766 0.4766 0.4258 0.1261 0.3781 0.3576 0.1685 0.1692 0.1744 0.1834
0.2141 0.3259 0.3081 0.3166 0.2924 0.2820 0.2783 0.2336 0.2558 0.2492
0.2433 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39560780
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404324.90997116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01815194
PAW double counting = 61573.61556384 -59952.07218651
entropy T*S EENTRO = -0.00133590
eigenvalues EBANDS = -2576.42034235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04603874 eV
energy without entropy = -416.04470284 energy(sigma->0) = -416.04559344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) :-0.2302053E-03 (-0.7808420E-06)
number of electron 674.0000010 magnetization -0.0032036
augmentation part 200.1898984 magnetization -0.0032531
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.026930 electrons x Angstroem
Tr[quadrupol] -14444.814690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.627830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10028E-02 rms(broyden)= 0.10022E-02
rms(prec ) = 0.11728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
17.4224 12.2182 2.9873 2.3264 2.3264 1.3039 1.3039 1.8085 1.8085 1.4080
1.4080 0.7974 0.7974 0.9915 0.8233 0.8233 0.7207 0.6056 0.6056 0.6074
0.5065 0.4636 0.4636 0.1197 0.3778 0.1684 0.1692 0.1744 0.1832 0.3586
0.3574 0.2171 0.2171 0.3229 0.3158 0.2932 0.2932 0.2787 0.2567 0.2567
0.2433 0.2455 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28010148
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404325.39705170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02017038
PAW double counting = 61573.59154666 -59952.04810651
entropy T*S EENTRO = -0.00133437
eigenvalues EBANDS = -2575.82006849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04626895 eV
energy without entropy = -416.04493458 energy(sigma->0) = -416.04582416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6570
total energy-change (2. order) :-0.5531162E-03 (-0.6181625E-06)
number of electron 674.0000010 magnetization -0.0121057
augmentation part 200.1900820 magnetization -0.0095159
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.025943 electrons x Angstroem
Tr[quadrupol] -14444.807831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.372611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92027E-03 rms(broyden)= 0.91966E-03
rms(prec ) = 0.10869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
17.4603 12.2205 3.2424 2.4949 2.2568 1.3080 1.3080 1.7901 1.7901 1.7531
1.3393 1.3393 0.7973 0.7973 0.8169 0.8169 0.7513 0.6080 0.6080 0.6357
0.5281 0.5281 0.4607 0.4607 0.1190 0.3789 0.3574 0.1684 0.1693 0.1744
0.1833 0.3336 0.2124 0.2124 0.3229 0.3148 0.2928 0.2915 0.2786 0.2558
0.2558 0.2432 0.2451 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02488358
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404325.69762580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02058153
PAW double counting = 61573.27878321 -59951.73612064
entropy T*S EENTRO = -0.00132628
eigenvalues EBANDS = -2575.26447127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04682206 eV
energy without entropy = -416.04549579 energy(sigma->0) = -416.04637997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6081
total energy-change (2. order) :-0.5018865E-03 (-0.4458290E-06)
number of electron 674.0000010 magnetization 0.0043756
augmentation part 200.1900442 magnetization 0.0084955
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.023632 electrons x Angstroem
Tr[quadrupol] -14444.855706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.256059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21429E-02 rms(broyden)= 0.21426E-02
rms(prec ) = 0.29796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
11.1015 11.1015 3.0234 1.4795 1.4795 2.2912 2.1701 1.7229 1.7229 1.4145
1.4145 0.7603 0.7603 0.9713 0.7922 0.7040 0.5935 0.5935 0.6064 0.5513
0.0594 0.4445 0.4142 0.3667 0.3590 0.1824 0.1682 0.1695 0.1742 0.3150
0.3150 0.3135 0.2998 0.2238 0.2785 0.2535 0.2535 0.2430 0.2456 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90833496
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404325.92807416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02096374
PAW double counting = 61573.25080659 -59951.70894750
entropy T*S EENTRO = -0.00133287
eigenvalues EBANDS = -2575.91754829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04732395 eV
energy without entropy = -416.04599108 energy(sigma->0) = -416.04687966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6070
total energy-change (2. order) :-0.4402656E-04 (-0.2622178E-06)
number of electron 674.0000010 magnetization -0.0032705
augmentation part 200.1898555 magnetization -0.0025782
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.022245 electrons x Angstroem
Tr[quadrupol] -14444.876526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.514192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17245E-02 rms(broyden)= 0.17242E-02
rms(prec ) = 0.25070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
11.2830 11.2830 3.2297 2.3250 1.4464 1.4464 2.1603 1.7073 1.7073 1.3951
1.3951 1.1814 0.7646 0.7646 0.7837 0.7166 0.5937 0.5937 0.6271 0.5324
0.4377 0.4377 0.0965 0.4165 0.3732 0.3489 0.1822 0.1682 0.1695 0.1742
0.3198 0.3165 0.3005 0.2235 0.2812 0.2755 0.2544 0.2489 0.2429 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16647003
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.15873050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02194293
PAW double counting = 61573.34313236 -59951.80138590
entropy T*S EENTRO = -0.00133140
eigenvalues EBANDS = -2575.94593910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04736798 eV
energy without entropy = -416.04603657 energy(sigma->0) = -416.04692418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.2202772E-03 (-0.1162151E-06)
number of electron 674.0000010 magnetization -0.0066965
augmentation part 200.1899628 magnetization -0.0047529
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.021960 electrons x Angstroem
Tr[quadrupol] -14444.885179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.625792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92642E-03 rms(broyden)= 0.92579E-03
rms(prec ) = 0.12750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
11.0872 11.0872 3.6609 2.5195 1.4870 1.4870 2.1488 1.7433 1.7433 1.3792
1.3792 1.2638 0.7821 0.7821 0.7974 0.7218 0.7218 0.5971 0.5971 0.5400
0.5400 0.0892 0.4262 0.4262 0.3712 0.3712 0.3412 0.1809 0.1682 0.1695
0.1740 0.2042 0.3230 0.3150 0.3006 0.2294 0.2792 0.2560 0.2560 0.2485
0.2430 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27807017
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.21909226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02180131
PAW double counting = 61573.19992162 -59951.65865015
entropy T*S EENTRO = -0.00132861
eigenvalues EBANDS = -2575.99678394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04758826 eV
energy without entropy = -416.04625965 energy(sigma->0) = -416.04714539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6147
total energy-change (2. order) :-0.2525681E-03 (-0.2933846E-06)
number of electron 674.0000010 magnetization -0.0120387
augmentation part 200.1900564 magnetization -0.0096203
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.022382 electrons x Angstroem
Tr[quadrupol] -14444.884671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.590317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12879E-02 rms(broyden)= 0.12873E-02
rms(prec ) = 0.17870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
11.0364 11.0364 3.6328 2.5521 1.5310 1.5310 2.1722 1.7563 1.7563 1.4074
1.4074 1.2550 0.7578 0.7578 0.8844 0.6271 0.6271 0.7299 0.7299 0.6773
0.0405 0.5373 0.4781 0.4040 0.3772 0.3772 0.3427 0.1779 0.1779 0.1682
0.1693 0.1749 0.2108 0.3232 0.3135 0.3037 0.2816 0.2699 0.2574 0.2496
0.2434 0.2455 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24259535
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.35184103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02204025
PAW double counting = 61573.16375589 -59951.62302864
entropy T*S EENTRO = -0.00132077
eigenvalues EBANDS = -2575.82851547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04784082 eV
energy without entropy = -416.04652005 energy(sigma->0) = -416.04740057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.1140968E-03 (-0.2985475E-07)
number of electron 674.0000010 magnetization -0.0125688
augmentation part 200.1900268 magnetization -0.0089170
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.022663 electrons x Angstroem
Tr[quadrupol] -14444.879891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.542638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12460E-02 rms(broyden)= 0.12456E-02
rms(prec ) = 0.16719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
10.8505 10.8505 3.6524 2.5733 1.5767 1.5767 2.1912 1.7752 1.7752 1.3958
1.3027 1.3027 1.2315 0.7146 0.7146 0.8436 0.7409 0.6246 0.6246 0.6428
0.5606 0.5606 0.0533 0.4403 0.3786 0.3786 0.3485 0.3485 0.1832 0.1748
0.1748 0.1682 0.1692 0.2142 0.3201 0.3126 0.2972 0.2882 0.2767 0.2505
0.2505 0.2493 0.2430 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19491551
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.35706151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02199891
PAW double counting = 61573.18145685 -59951.64064265
entropy T*S EENTRO = -0.00132225
eigenvalues EBANDS = -2575.77577336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04795492 eV
energy without entropy = -416.04663267 energy(sigma->0) = -416.04751417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.8270301E-04 (-0.1439698E-07)
number of electron 674.0000010 magnetization -0.0081141
augmentation part 200.1899625 magnetization -0.0043457
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.022705 electrons x Angstroem
Tr[quadrupol] -14444.878353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.545455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10077E-02 rms(broyden)= 0.10071E-02
rms(prec ) = 0.12864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
10.4680 3.8617 3.8617 2.2300 2.2300 1.8921 1.8921 1.2338 1.2338 1.4356
1.2040 1.0501 0.7557 0.7557 0.7376 0.7376 0.7506 0.6225 0.6225 0.6269
0.0449 0.4137 0.4137 0.3986 0.1752 0.1683 0.1693 0.1729 0.3644 0.2170
0.3362 0.3157 0.3157 0.3035 0.2834 0.2756 0.2523 0.2496 0.2429 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19773246
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.37647880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02209983
PAW double counting = 61573.22034644 -59951.67919208
entropy T*S EENTRO = -0.00132436
eigenvalues EBANDS = -2575.75969471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04803762 eV
energy without entropy = -416.04671327 energy(sigma->0) = -416.04759617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.8981687E-04 (-0.5960981E-07)
number of electron 674.0000010 magnetization -0.0058095
augmentation part 200.1899023 magnetization -0.0033971
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.022863 electrons x Angstroem
Tr[quadrupol] -14444.873066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.488052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83425E-03 rms(broyden)= 0.83359E-03
rms(prec ) = 0.11269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
10.6389 3.9316 3.9316 2.2928 2.2928 1.8703 1.8703 1.2513 1.2513 1.6296
1.2081 0.7653 0.7653 0.9931 0.0430 0.7579 0.7579 0.7230 0.7230 0.6057
0.6057 0.4757 0.4024 0.4024 0.1753 0.1737 0.1683 0.1693 0.3643 0.3383
0.2168 0.3124 0.3124 0.3047 0.2763 0.2845 0.2836 0.2503 0.2503 0.2422
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14032900
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.41740355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02226810
PAW double counting = 61573.24108801 -59951.69988913
entropy T*S EENTRO = -0.00132463
eigenvalues EBANDS = -2575.66166884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04812744 eV
energy without entropy = -416.04680281 energy(sigma->0) = -416.04768590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3155
total energy-change (2. order) :-0.7256045E-04 (-0.3941508E-07)
number of electron 674.0000010 magnetization -0.0030215
augmentation part 200.1898515 magnetization -0.0011730
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.022908 electrons x Angstroem
Tr[quadrupol] -14444.868058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.422632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63483E-03 rms(broyden)= 0.63396E-03
rms(prec ) = 0.85410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
10.7683 3.9746 3.9746 2.2914 2.2914 1.9136 1.9136 1.2512 1.2512 1.7170
1.2121 0.7803 0.7803 0.9476 0.8884 0.7907 0.7253 0.7253 0.5916 0.5916
0.5617 0.0442 0.4066 0.4066 0.4031 0.3646 0.3435 0.1743 0.1743 0.1681
0.1693 0.2028 0.3161 0.3123 0.2986 0.2834 0.2748 0.2641 0.2516 0.2485
0.2409 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07490953
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.44006281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02235561
PAW double counting = 61573.25616824 -59951.71502970
entropy T*S EENTRO = -0.00132586
eigenvalues EBANDS = -2575.57368860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04820000 eV
energy without entropy = -416.04687414 energy(sigma->0) = -416.04775805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.3043495E-04 (-0.2437625E-07)
number of electron 674.0000010 magnetization -0.0010501
augmentation part 200.1898105 magnetization 0.0000718
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.022950 electrons x Angstroem
Tr[quadrupol] -14444.863310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.356752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39492E-03 rms(broyden)= 0.39351E-03
rms(prec ) = 0.52425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
10.8858 4.0632 4.0632 2.3597 2.3597 1.9679 1.9153 1.9153 1.2754 1.2754
1.2184 1.0926 1.0926 0.7780 0.7780 0.7010 0.7119 0.7119 0.6051 0.6051
0.5986 0.5986 0.0439 0.4457 0.4059 0.3649 0.1681 0.1694 0.1743 0.1734
0.1924 0.2093 0.3444 0.3208 0.3208 0.3106 0.2969 0.2861 0.2752 0.2551
0.2502 0.2459 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00902929
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.45625933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02245015
PAW double counting = 61573.26496999 -59951.72388267
entropy T*S EENTRO = -0.00132737
eigenvalues EBANDS = -2575.49168408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04823044 eV
energy without entropy = -416.04690306 energy(sigma->0) = -416.04778798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.4519035E-04 (-0.2682370E-07)
number of electron 674.0000010 magnetization -0.0015145
augmentation part 200.1898009 magnetization -0.0009317
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.023068 electrons x Angstroem
Tr[quadrupol] -14444.857898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.294911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19708E-03 rms(broyden)= 0.19423E-03
rms(prec ) = 0.23898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
10.9936 4.2211 4.2211 2.4250 2.4250 1.9919 1.9919 1.9983 1.2886 1.2886
1.2734 1.1532 1.1532 0.8087 0.8087 0.7895 0.7895 0.7101 0.7101 0.6385
0.5958 0.5958 0.0433 0.4441 0.4157 0.4157 0.3643 0.1933 0.1845 0.1740
0.1740 0.1681 0.1693 0.3406 0.3169 0.3169 0.3010 0.2502 0.2493 0.2448
0.2448 0.2738 0.2789 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94718840
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.45866056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02242388
PAW double counting = 61573.25603370 -59951.71502868
entropy T*S EENTRO = -0.00132822
eigenvalues EBANDS = -2575.42737773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04827563 eV
energy without entropy = -416.04694740 energy(sigma->0) = -416.04783289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2772
total energy-change (2. order) :-0.6485451E-04 (-0.2157081E-07)
number of electron 674.0000010 magnetization -0.0012824
augmentation part 200.1898228 magnetization -0.0006765
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.023336 electrons x Angstroem
Tr[quadrupol] -14444.848941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.170690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26921E-03 rms(broyden)= 0.26715E-03
rms(prec ) = 0.36779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
11.0861 4.5759 4.5759 2.6478 1.9524 1.9524 1.6061 1.6061 1.5577 1.0219
1.0219 1.0156 0.8338 0.8338 0.7383 0.7383 0.7000 0.0437 0.5518 0.5001
0.4604 0.4604 0.3786 0.3786 0.3794 0.3689 0.1682 0.1692 0.1847 0.1725
0.1964 0.3261 0.3041 0.2935 0.2836 0.2778 0.2547 0.2519 0.2424 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82296653
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.45863815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02233854
PAW double counting = 61573.22356135 -59951.68265227
entropy T*S EENTRO = -0.00132736
eigenvalues EBANDS = -2575.30306272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04834048 eV
energy without entropy = -416.04701312 energy(sigma->0) = -416.04789803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.3833295E-04 (-0.2859150E-07)
number of electron 674.0000010 magnetization -0.0015380
augmentation part 200.1898167 magnetization -0.0010712
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.023496 electrons x Angstroem
Tr[quadrupol] -14444.843187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.108588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88003E-04 rms(broyden)= 0.81444E-04
rms(prec ) = 0.86265E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
11.1540 4.8396 4.6761 2.7360 2.0582 2.0582 1.6226 1.6226 1.3859 1.3859
0.9006 0.9006 1.0071 1.0071 0.7723 0.7262 0.6914 0.0461 0.5501 0.5501
0.5103 0.5103 0.3994 0.3994 0.3652 0.3602 0.3602 0.1682 0.1692 0.1731
0.1826 0.1966 0.3240 0.3042 0.2930 0.2872 0.2775 0.2533 0.2522 0.2433
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76086462
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.43868937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02223062
PAW double counting = 61573.23585755 -59951.69486388
entropy T*S EENTRO = -0.00132865
eigenvalues EBANDS = -2575.26092330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04837881 eV
energy without entropy = -416.04705016 energy(sigma->0) = -416.04793593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.2493903E-04 (-0.2422444E-07)
number of electron 674.0000010 magnetization -0.0012389
augmentation part 200.1898206 magnetization -0.0007993
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.023894 electrons x Angstroem
Tr[quadrupol] -14444.805584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.414466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19486E-03 rms(broyden)= 0.19199E-03
rms(prec ) = 0.26656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
11.2295 5.5266 4.4910 2.8314 2.1497 2.1497 1.5690 1.5690 1.6251 1.6251
0.9197 0.9197 0.8979 0.8702 0.8702 0.7394 0.7394 0.7357 0.0382 0.5356
0.5248 0.5248 0.4443 0.3848 0.3848 0.3711 0.3711 0.3534 0.1682 0.1693
0.1726 0.1822 0.1967 0.3232 0.3042 0.2434 0.2434 0.2526 0.2521 0.2775
0.2844 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06674225
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.42293688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02212646
PAW double counting = 61573.22983712 -59951.68871296
entropy T*S EENTRO = -0.00132826
eigenvalues EBANDS = -2574.58260507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04840375 eV
energy without entropy = -416.04707549 energy(sigma->0) = -416.04796100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2755
total energy-change (2. order) :-0.1412227E-04 (-0.2039349E-07)
number of electron 674.0000010 magnetization -0.0008206
augmentation part 200.1898145 magnetization -0.0005049
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.023845 electrons x Angstroem
Tr[quadrupol] -14444.790211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.129043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11064E-03 rms(broyden)= 0.10549E-03
rms(prec ) = 0.14373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
11.2457 6.3050 4.3972 2.8313 2.3101 2.0072 1.6618 1.6618 1.6243 1.6243
0.9149 0.9149 0.9265 0.9265 0.8618 0.8618 0.7591 0.6604 0.0371 0.5668
0.5173 0.5173 0.4374 0.4374 0.3944 0.3944 0.3614 0.3614 0.1682 0.1692
0.1732 0.1822 0.1956 0.3283 0.3202 0.2432 0.2432 0.2517 0.2517 0.2775
0.2868 0.2868 0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78131913
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.41180313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02205641
PAW double counting = 61573.22562935 -59951.68439057
entropy T*S EENTRO = -0.00132942
eigenvalues EBANDS = -2574.30837324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04841787 eV
energy without entropy = -416.04708846 energy(sigma->0) = -416.04797474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2559
total energy-change (2. order) :-0.8564821E-05 (-0.1490540E-07)
number of electron 674.0000010 magnetization -0.0008206
augmentation part 200.1898145 magnetization -0.0005049
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.023785 electrons x Angstroem
Tr[quadrupol] -14444.786270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.057755 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71003057
Ewald energy TEWEN = 354452.37784029
-Hartree energ DENC = -404326.41148706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02204637
PAW double counting = 61573.22545254 -59951.68417990
entropy T*S EENTRO = -0.00132964
eigenvalues EBANDS = -2574.23743292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04842644 eV
energy without entropy = -416.04709680 energy(sigma->0) = -416.04798323
--------------------------------------------------------------------------------------------------------
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 -73.9123 2 -73.9000 3 -73.9124 4 -73.9064 5 -73.9120
6 -73.9050 7 -73.9084 8 -73.9090 9 -73.9157 10 -73.9054
11 -73.9118 12 -73.9078 13 -73.9103 14 -73.9115 15 -73.9092
16 -73.9074 17 -74.4307 18 -74.4331 19 -74.4231 20 -74.4262
21 -74.4192 22 -74.4301 23 -74.4192 24 -74.4356 25 -74.4285
26 -74.4264 27 -74.4246 28 -74.4286 29 -74.4328 30 -74.4357
31 -74.4252 32 -74.4392 33 -74.4531 34 -74.4269 35 -74.4550
36 -74.4353 37 -74.4211 38 -74.4187 39 -74.4233 40 -74.4337
41 -74.4245 42 -74.4236 43 -74.4269 44 -74.4223 45 -74.4133
46 -74.4262 47 -74.4599 48 -74.4189 49 -73.9409 50 -73.8981
51 -73.9451 52 -73.8928 53 -73.9690 54 -73.8977 55 -73.9184
56 -73.9274 57 -73.9105 58 -73.9092 59 -73.9265 60 -73.8890
61 -73.9360 62 -73.9271 63 -73.9129 64 -73.9288 65 -39.4562
66 -40.7921 67 -39.9742 68 -40.2505 69 -77.7895 70 -76.5606
71 -76.1154 72 -76.0633 73 -94.9369
E-fermi : -0.2593 XC(G=0): -5.1265 alpha+bet : -5.3837
Fermi energy: -0.2593199336
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7017 1.00000
2 -21.4462 1.00000
3 -21.0526 1.00000
4 -20.3729 1.00000
5 -11.1808 1.00000
6 -10.4392 1.00000
7 -9.8609 1.00000
8 -8.9403 1.00000
9 -8.5020 1.00000
10 -8.0297 1.00000
11 -8.0263 1.00000
12 -8.0244 1.00000
13 -8.0199 1.00000
14 -8.0172 1.00000
15 -8.0141 1.00000
16 -7.4149 1.00000
17 -7.3396 1.00000
18 -7.2374 1.00000
19 -7.0960 1.00000
20 -7.0924 1.00000
21 -7.0851 1.00000
22 -6.9744 1.00000
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24 -6.9480 1.00000
25 -6.9463 1.00000
26 -6.9424 1.00000
27 -6.9368 1.00000
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31 -6.8597 1.00000
32 -6.5476 1.00000
33 -6.4894 1.00000
34 -6.4873 1.00000
35 -6.4859 1.00000
36 -6.2207 1.00000
37 -6.1928 1.00000
38 -6.1890 1.00000
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40 -6.1842 1.00000
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47 -6.1695 1.00000
48 -6.1677 1.00000
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52 -6.0832 1.00000
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54 -6.0398 1.00000
55 -6.0225 1.00000
56 -6.0189 1.00000
57 -6.0160 1.00000
58 -6.0151 1.00000
59 -6.0125 1.00000
60 -5.9222 1.00000
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62 -5.8237 1.00000
63 -5.8230 1.00000
64 -5.8192 1.00000
65 -5.8174 1.00000
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68 -5.6988 1.00000
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70 -5.6943 1.00000
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72 -5.6897 1.00000
73 -5.4561 1.00000
74 -5.3524 1.00000
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78 -5.3423 1.00000
79 -5.3264 1.00000
80 -5.2592 1.00000
81 -5.2524 1.00000
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84 -5.1903 1.00000
85 -5.1837 1.00000
86 -5.1831 1.00000
87 -5.1774 1.00000
88 -5.1640 1.00000
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91 -5.1447 1.00000
92 -5.1429 1.00000
93 -5.1396 1.00000
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95 -4.7575 1.00000
96 -4.7508 1.00000
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99 -4.7307 1.00000
100 -4.7255 1.00000
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102 -4.6845 1.00000
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107 -4.6730 1.00000
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111 -4.6594 1.00000
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195 -3.1339 1.00000
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199 -3.1070 1.00000
200 -3.0778 1.00000
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204 -3.0476 1.00000
205 -3.0374 1.00000
206 -3.0004 1.00000
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211 -2.9433 1.00000
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256 -1.8308 1.00000
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270 -1.6024 1.00000
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275 -1.5554 1.00000
276 -1.5310 1.00000
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279 -1.5069 1.00000
280 -1.4845 1.00000
281 -1.4820 1.00000
282 -1.4765 1.00000
283 -1.4711 1.00000
284 -1.4663 1.00000
285 -1.4519 1.00000
286 -1.4428 1.00000
287 -1.4073 1.00000
288 -1.3279 1.00000
289 -1.3261 1.00000
290 -1.3180 1.00000
291 -1.3151 1.00000
292 -1.3131 1.00000
293 -1.3072 1.00000
294 -1.2924 1.00000
295 -1.2050 1.00000
296 -1.2026 1.00000
297 -1.1990 1.00000
298 -1.0279 1.00000
299 -1.0199 1.00000
300 -0.9879 1.00000
301 -0.7989 1.00000
302 -0.7966 1.00000
303 -0.7938 1.00000
304 -0.7927 1.00000
305 -0.7890 1.00000
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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) -37.76640
E6 (eV) : -19.9725
E8 (eV) : -17.7939
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389924.32237389314.17241************ -361.24154 -136.38129 3.55941
Hartree400155.40696399632.14573************ -256.53626 -125.14820 39.18435
E(xc) -2991.25471 -2991.36819 -3009.95647 -0.39197 -0.19797 -0.05819
Local ************************808073.03748 602.47279 260.15554 -46.12542
n-local 308.58848 307.37335 241.54643 0.66139 2.22549 -1.58228
augment 3336.07759 3336.39184 3451.12598 0.25092 -0.88978 -0.14843
Kinetic 9863.06449 9856.58580 10169.23901 13.87284 -0.40836 4.81279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73428 -39.66034 -26.74637 0.01818 0.00296 -0.01240
-------------------------------------------------------------------------------------
Total -66.31296 -65.96756 4.42354 -0.89365 -0.64161 -0.37016
in kB -34.35390 -34.17496 2.29165 -0.46296 -0.33239 -0.19176
external pressure = -22.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.902E+00 0.476E+00 0.287E+04 0.884E+00 -.454E+00 -.287E+04 0.188E-01 -.222E-01 -.101E+01 -.217E-03 -.348E-03 -.330E-02
-.150E+00 -.507E+00 0.288E+04 0.140E+00 0.517E+00 -.288E+04 0.141E-01 -.868E-02 -.997E+00 -.419E-03 0.439E-04 -.337E-02
0.776E-01 -.812E-01 0.287E+04 -.532E-01 0.104E+00 -.287E+04 -.221E-01 -.206E-01 -.102E+01 -.250E-03 -.635E-04 -.303E-02
0.114E+01 -.117E+01 0.287E+04 -.112E+01 0.119E+01 -.287E+04 -.199E-01 -.211E-01 -.102E+01 -.284E-04 -.263E-04 -.317E-02
0.885E+00 0.639E+00 0.287E+04 -.884E+00 -.657E+00 -.287E+04 -.629E-02 0.231E-01 -.103E+01 -.408E-04 -.247E-03 -.307E-02
0.345E+00 0.332E+00 0.287E+04 -.334E+00 -.333E+00 -.287E+04 -.118E-01 0.759E-03 -.108E+01 0.178E-03 0.880E-04 -.310E-02
-.806E+00 0.164E+01 0.287E+04 0.814E+00 -.163E+01 -.287E+04 -.717E-02 -.143E-01 -.105E+01 0.253E-04 -.401E-04 -.293E-02
0.102E+01 0.124E+00 0.287E+04 -.102E+01 -.123E+00 -.287E+04 0.898E-02 -.877E-04 -.104E+01 -.230E-03 0.273E-04 -.323E-02
0.202E+00 -.119E+01 0.287E+04 -.190E+00 0.121E+01 -.287E+04 -.158E-01 -.150E-01 -.104E+01 0.443E-03 -.402E-04 -.324E-02
0.512E-01 -.531E+00 0.287E+04 -.777E-01 0.551E+00 -.287E+04 0.232E-01 -.161E-01 -.103E+01 0.288E-03 -.301E-03 -.321E-02
-.125E+01 -.435E+00 0.287E+04 0.123E+01 0.438E+00 -.287E+04 0.226E-01 -.123E-02 -.102E+01 0.541E-05 0.508E-04 -.348E-02
0.689E+00 -.101E+01 0.288E+04 -.683E+00 0.103E+01 -.287E+04 -.546E-02 -.159E-01 -.104E+01 0.180E-03 -.952E-06 -.297E-02
-.104E+01 0.777E+00 0.287E+04 0.105E+01 -.785E+00 -.287E+04 -.128E-01 0.823E-02 -.106E+01 0.242E-03 0.305E-03 -.312E-02
-.554E+00 0.994E+00 0.287E+04 0.563E+00 -.986E+00 -.287E+04 -.258E-02 -.114E-01 -.103E+01 0.369E-04 0.255E-03 -.292E-02
-.480E+00 0.432E+00 0.287E+04 0.474E+00 -.452E+00 -.287E+04 0.733E-02 0.185E-01 -.992E+00 -.190E-03 0.241E-03 -.329E-02
0.640E+00 0.202E+00 0.288E+04 -.659E+00 -.210E+00 -.287E+04 0.184E-01 0.621E-02 -.101E+01 -.204E-04 0.571E-04 -.304E-02
0.531E+00 -.206E+01 0.107E+04 -.547E+00 0.206E+01 -.107E+04 0.136E-01 -.303E-02 -.373E+00 0.149E-03 -.485E-03 -.114E-01
-.242E+01 0.412E+00 0.107E+04 0.243E+01 -.391E+00 -.107E+04 0.215E-02 -.235E-01 -.405E+00 -.288E-03 -.554E-03 -.112E-01
-.331E+01 -.304E+01 0.107E+04 0.331E+01 0.306E+01 -.107E+04 0.117E-01 -.291E-01 -.388E+00 -.627E-03 -.493E-03 -.113E-01
0.471E+01 0.947E+00 0.107E+04 -.470E+01 -.931E+00 -.107E+04 -.228E-01 -.162E-01 -.366E+00 0.200E-03 -.262E-03 -.112E-01
-.269E+00 0.157E+01 0.106E+04 0.247E+00 -.156E+01 -.106E+04 0.284E-01 -.110E-01 -.354E+00 -.191E-03 0.326E-03 -.115E-01
0.386E+01 0.490E+01 0.106E+04 -.381E+01 -.489E+01 -.106E+04 -.516E-01 -.190E-01 -.413E+00 -.119E-03 0.445E-03 -.113E-01
0.234E+00 -.209E+01 0.107E+04 -.214E+00 0.212E+01 -.107E+04 -.962E-02 -.258E-01 -.341E+00 -.433E-03 -.276E-04 -.115E-01
0.157E+01 0.276E+01 0.106E+04 -.147E+01 -.272E+01 -.106E+04 -.108E+00 -.421E-01 -.458E+00 -.230E-03 0.166E-03 -.113E-01
-.463E+01 0.885E+00 0.107E+04 0.460E+01 -.835E+00 -.107E+04 0.354E-01 -.665E-01 -.420E+00 -.140E-03 -.106E-03 -.110E-01
-.332E+00 -.658E+01 0.107E+04 0.353E+00 0.656E+01 -.107E+04 -.235E-01 0.212E-01 -.389E+00 -.115E-03 -.368E-03 -.112E-01
0.224E+01 0.661E+00 0.108E+04 -.224E+01 -.674E+00 -.108E+04 0.298E-02 0.917E-02 -.347E+00 0.228E-03 0.207E-03 -.110E-01
0.301E+01 -.545E+01 0.107E+04 -.302E+01 0.542E+01 -.107E+04 0.859E-02 0.310E-01 -.362E+00 0.591E-03 -.381E-03 -.113E-01
-.378E+01 0.441E+01 0.107E+04 0.376E+01 -.439E+01 -.107E+04 0.239E-01 -.319E-01 -.405E+00 0.888E-04 0.403E-03 -.111E-01
-.255E+00 0.779E+00 0.106E+04 0.235E+00 -.774E+00 -.106E+04 0.218E-01 -.453E-02 -.413E+00 0.468E-03 0.394E-03 -.113E-01
-.120E+01 0.626E+01 0.107E+04 0.114E+01 -.627E+01 -.107E+04 0.733E-01 -.474E-02 -.387E+00 0.261E-03 0.676E-03 -.111E-01
0.217E+00 -.372E+01 0.106E+04 -.201E+00 0.364E+01 -.106E+04 -.228E-01 0.939E-01 -.472E+00 0.155E-03 0.624E-04 -.114E-01
0.130E+02 0.203E+02 -.745E+03 -.130E+02 -.203E+02 0.745E+03 -.749E-01 -.480E-01 0.188E+00 0.274E-03 0.594E-03 -.113E-01
0.180E+02 -.625E+01 -.737E+03 -.181E+02 0.625E+01 0.737E+03 0.510E-03 0.586E-03 0.287E+00 0.490E-03 -.323E-03 -.115E-01
0.123E+02 0.109E+02 -.772E+03 -.123E+02 -.108E+02 0.772E+03 -.357E-01 -.230E-01 0.269E+00 -.767E-04 0.156E-03 -.113E-01
0.144E+01 -.394E+01 -.764E+03 -.149E+01 0.391E+01 0.764E+03 0.616E-01 0.247E-01 0.411E+00 -.347E-04 -.712E-03 -.114E-01
0.287E+01 0.167E+02 -.774E+03 -.283E+01 -.167E+02 0.773E+03 -.531E-01 -.196E-01 0.389E+00 0.250E-03 0.769E-03 -.113E-01
-.484E+01 -.609E+01 -.776E+03 0.484E+01 0.610E+01 0.776E+03 0.791E-02 -.292E-02 0.436E+00 -.412E-03 -.271E-03 -.112E-01
0.404E+01 0.666E+01 -.775E+03 -.404E+01 -.671E+01 0.775E+03 -.365E-02 0.521E-01 0.420E+00 -.318E-03 0.340E-03 -.112E-01
0.715E+01 -.639E+01 -.768E+03 -.713E+01 0.645E+01 0.768E+03 -.146E-01 -.583E-01 0.417E+00 0.525E-03 -.151E-03 -.114E-01
-.194E+02 -.899E+01 -.753E+03 0.194E+02 0.895E+01 0.753E+03 0.656E-01 0.496E-01 0.301E+00 -.578E-03 -.612E-03 -.113E-01
-.114E+02 0.174E+02 -.744E+03 0.115E+02 -.174E+02 0.743E+03 -.598E-01 0.632E-02 0.354E+00 0.117E-03 0.474E-03 -.114E-01
-.114E+01 -.113E+02 -.723E+03 0.119E+01 0.113E+02 0.723E+03 -.722E-01 0.197E-01 0.144E+00 0.119E-03 -.229E-03 -.114E-01
-.127E+02 0.768E+01 -.769E+03 0.127E+02 -.773E+01 0.768E+03 0.515E-01 0.195E-01 0.432E+00 -.314E-03 0.243E-04 -.114E-01
-.711E+01 -.202E+02 -.758E+03 0.710E+01 0.202E+02 0.758E+03 0.608E-02 0.311E-01 0.430E+00 -.493E-03 -.467E-03 -.112E-01
-.219E+01 -.195E+01 -.778E+03 0.216E+01 0.196E+01 0.777E+03 0.367E-01 -.106E-01 0.428E+00 -.192E-03 0.146E-03 -.113E-01
0.499E+01 -.219E+02 -.764E+03 -.499E+01 0.218E+02 0.763E+03 0.884E-03 0.502E-01 0.275E+00 0.379E-03 -.329E-03 -.114E-01
-.485E+01 0.797E+01 -.777E+03 0.484E+01 -.793E+01 0.777E+03 0.221E-01 -.523E-01 0.398E+00 0.257E-03 0.589E-03 -.114E-01
0.183E+02 0.624E+02 -.240E+04 -.184E+02 -.631E+02 0.240E+04 0.689E-01 0.787E+00 0.201E+01 0.201E-03 0.290E-03 -.366E-02
0.306E+02 0.670E+02 -.260E+04 -.306E+02 -.673E+02 0.260E+04 -.321E-01 0.207E+00 0.101E+01 -.355E-04 0.540E-03 -.325E-02
0.791E+02 0.587E+02 -.250E+04 -.797E+02 -.596E+02 0.250E+04 0.586E+00 0.963E+00 0.250E+01 0.209E-03 0.176E-05 -.357E-02
-.150E+02 0.784E+02 -.259E+04 0.150E+02 -.785E+02 0.259E+04 -.613E-01 -.360E-02 0.814E+00 0.154E-03 0.645E-03 -.333E-02
0.294E+02 -.909E+02 -.245E+04 -.290E+02 0.919E+02 0.245E+04 -.483E+00 -.979E+00 0.207E+01 0.437E-03 -.300E-03 -.372E-02
0.104E+02 -.221E+02 -.262E+04 -.105E+02 0.222E+02 0.262E+04 0.949E-01 -.115E+00 0.888E+00 0.442E-03 0.799E-04 -.331E-02
0.516E+02 -.313E+02 -.257E+04 -.520E+02 0.315E+02 0.257E+04 0.404E+00 -.250E+00 0.117E+01 0.290E-03 -.442E-03 -.349E-02
0.762E+01 0.105E+02 -.264E+04 -.764E+01 -.104E+02 0.263E+04 0.111E-01 -.644E-01 0.101E+01 0.328E-05 0.169E-03 -.313E-02
0.146E+02 0.193E+02 -.263E+04 -.147E+02 -.195E+02 0.263E+04 0.433E-01 0.154E+00 0.102E+01 -.160E-03 0.143E-03 -.334E-02
-.407E+01 0.135E+02 -.262E+04 0.391E+01 -.135E+02 0.262E+04 0.179E+00 0.779E-02 0.102E+01 -.128E-03 -.257E-03 -.346E-02
-.308E+02 0.235E+02 -.262E+04 0.308E+02 -.235E+02 0.262E+04 0.420E-01 0.984E-02 0.976E+00 0.349E-04 0.245E-03 -.349E-02
-.908E+02 0.258E+02 -.253E+04 0.911E+02 -.259E+02 0.253E+04 -.232E+00 0.181E+00 0.673E+00 -.279E-03 0.160E-04 -.352E-02
-.146E+02 -.269E+02 -.263E+04 0.146E+02 0.269E+02 0.263E+04 -.553E-02 0.471E-01 0.949E+00 -.499E-03 -.794E-04 -.323E-02
-.465E+02 -.933E+02 -.248E+04 0.470E+02 0.937E+02 0.248E+04 -.441E+00 -.310E+00 -.368E-01 -.309E-03 -.379E-03 -.365E-02
-.353E+01 -.566E+02 -.262E+04 0.362E+01 0.567E+02 0.262E+04 -.100E+00 -.605E-01 0.905E+00 0.484E-04 -.164E-03 -.341E-02
-.430E+02 -.339E+02 -.261E+04 0.429E+02 0.339E+02 0.261E+04 0.108E+00 0.854E-01 0.906E+00 -.437E-03 -.510E-03 -.328E-02
-.372E+02 0.563E+02 -.258E+03 0.385E+02 -.584E+02 0.258E+03 -.126E+01 0.252E+01 0.422E+00 -.112E-04 0.842E-05 0.326E-03
-.554E+02 -.757E+02 -.279E+03 0.595E+02 0.811E+02 0.276E+03 -.394E+01 -.557E+01 0.255E+01 -.170E-04 -.346E-04 0.297E-03
-.325E+02 0.332E+02 -.318E+03 0.392E+02 -.366E+02 0.320E+03 -.688E+01 0.352E+01 -.250E+01 0.794E-04 -.313E-04 0.345E-03
0.171E+02 -.934E+02 -.329E+03 -.171E+02 0.101E+03 0.331E+03 -.108E+00 -.783E+01 -.211E+01 0.356E-04 0.217E-04 0.339E-03
-.120E+02 -.620E+02 -.167E+04 -.153E+02 0.523E+02 0.167E+04 0.270E+02 0.957E+01 0.291E+01 0.239E-04 -.856E-04 0.195E-02
0.174E+03 -.288E+01 -.184E+04 -.208E+03 -.188E+02 0.182E+04 0.341E+02 0.218E+02 0.175E+02 0.238E-03 -.146E-03 0.202E-02
-.211E+03 0.278E+03 -.167E+04 0.233E+03 -.318E+03 0.167E+04 -.220E+02 0.391E+02 -.131E+01 -.115E-03 0.443E-04 0.195E-02
0.253E+03 0.761E+01 -.167E+04 -.299E+03 -.125E+02 0.168E+04 0.469E+02 0.506E+01 -.145E+02 0.354E-04 -.915E-04 0.199E-02
-.159E+03 -.206E+03 -.172E+04 0.162E+03 0.216E+03 0.173E+04 -.448E+01 -.980E+01 -.740E+01 -.766E-04 -.932E-04 0.193E-02
-----------------------------------------------------------------------------------------------
-.694E+02 -.588E+02 0.425E+01 -.597E-12 0.568E-13 0.591E-11 0.694E+02 0.588E+02 -.380E+01 0.162E-03 -.407E-03 -.456E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00309 6.36649 0.02691 0.000397 -0.000443 -0.004476
9.61859 8.76609 0.02096 0.003223 0.002031 -0.003373
8.23399 6.36683 0.03004 0.002105 0.001997 -0.009552
6.84685 8.76663 0.02800 -0.001148 0.000488 0.000059
12.39051 3.96460 0.03023 -0.005455 0.005024 -0.007980
11.00563 1.56411 0.03204 -0.000108 -0.000419 0.011496
9.61891 3.96604 0.02754 0.000745 -0.001284 0.005488
2.68947 1.56618 0.02654 0.006274 0.000560 0.000728
15.16252 8.76648 0.03373 -0.002976 0.003204 -0.003984
13.77453 6.36635 0.02773 -0.003096 0.003661 -0.016701
12.38923 8.76624 0.02731 -0.000063 0.001219 -0.007378
5.46182 6.36603 0.02966 0.000591 0.003236 -0.019246
8.23267 1.56422 0.02951 0.001029 0.000726 0.005852
6.84771 3.96498 0.03106 0.005832 -0.003268 -0.011835
5.46013 1.56420 0.02959 0.001705 -0.001226 -0.005701
4.07485 3.96446 0.02872 -0.000640 -0.001151 -0.016640
12.38926 7.16296 2.32158 -0.002585 -0.000009 -0.007507
11.00307 4.76197 2.32390 0.004760 -0.002876 -0.007602
9.61895 7.16434 2.32415 0.010427 -0.003523 -0.005688
13.77740 4.76203 2.32241 -0.005316 -0.000449 -0.019364
11.00425 9.56351 2.32268 0.005595 -0.002100 0.004125
4.07879 2.36469 2.32765 0.006934 -0.005260 -0.001329
8.23471 9.56504 2.31739 0.009613 -0.000638 -0.003436
12.39634 2.36443 2.32899 -0.012132 -0.005874 -0.003129
8.23231 4.76294 2.32633 0.010844 -0.016454 -0.018078
6.84723 7.16148 2.32499 -0.002060 0.001056 -0.022556
5.46124 4.76160 2.32220 -0.001857 -0.003878 -0.034371
15.16220 7.16059 2.32285 -0.001659 0.001899 -0.013669
9.61949 2.36285 2.32565 -0.003055 -0.007137 0.004583
13.77517 9.56499 2.32660 0.001609 0.000016 0.001565
6.84544 2.36314 2.32689 0.015463 -0.005655 0.001996
16.54909 9.55931 2.33097 -0.006544 0.010481 0.004344
5.46539 3.15753 4.58512 -0.023665 -0.019017 -0.071068
4.07245 5.55812 4.56715 -0.006244 -0.002670 -0.057823
2.69081 3.15654 4.58834 -0.019648 -0.005977 -0.037419
12.38330 5.55459 4.57417 0.006571 0.002245 -0.007956
6.85106 0.76105 4.58730 -0.017495 -0.013763 -0.013298
11.00441 7.95800 4.57988 0.002356 -0.000252 -0.002247
4.07582 0.75585 4.57950 -0.001506 0.002652 0.001028
13.77608 7.96517 4.57499 0.001416 0.000245 -0.006315
9.61854 5.55088 4.58646 0.031915 0.007787 -0.072380
8.24057 3.15227 4.58563 0.017776 -0.016406 -0.061270
6.85375 5.55501 4.57481 -0.018036 0.018595 -0.104822
11.00293 3.15563 4.58474 0.031700 -0.029157 -0.029566
8.23294 7.96291 4.57486 0.002853 0.065012 -0.072026
1.30176 0.75860 4.57983 0.009938 -0.002309 0.014553
5.46207 7.95927 4.58546 -0.003364 0.018775 -0.034065
9.61723 0.76048 4.58824 0.017134 -0.015966 -0.003265
6.85289 3.93349 6.84710 -0.028886 0.019082 -0.158355
5.45903 1.54017 6.87992 -0.007195 -0.004145 0.033039
4.05718 3.94663 6.85282 -0.029877 -0.001036 -0.024130
8.23610 1.54838 6.90652 -0.004282 -0.014551 -0.087991
5.46843 6.36384 6.83194 -0.018211 0.030010 -0.045180
15.15598 8.75981 6.88429 0.010654 -0.016442 0.018881
13.75340 6.36488 6.84341 0.001876 0.000006 -0.004511
12.38664 8.75703 6.87815 -0.003644 -0.012795 0.027604
2.68509 1.54285 6.87873 -0.007325 0.010841 0.018507
12.37792 3.95061 6.88047 0.028697 0.005551 0.014593
11.00291 1.54987 6.88112 0.008996 -0.008890 0.041537
9.62800 3.94215 6.89779 0.051624 0.021669 -0.203861
9.61947 8.75172 6.87894 0.018057 0.044875 0.018016
8.25293 6.37476 6.85553 0.016111 0.046206 -0.095005
6.85271 8.75846 6.88149 -0.014147 0.024514 0.017435
10.99901 6.34825 6.88214 0.032121 0.028251 0.022983
8.22415 3.77592 9.59856 0.088365 0.435658 -0.253779
8.20833 5.51300 8.93642 0.178100 -0.131424 -0.515161
5.55550 4.75754 9.47491 -0.171544 0.127274 0.074066
4.75250 6.09995 9.42779 -0.105735 -0.166562 0.073391
7.65613 4.75916 9.29275 -0.233322 -0.110024 -0.168963
4.71190 5.15598 9.16674 0.046285 0.088559 0.307440
8.48021 3.39339 10.86139 0.414286 -0.688755 0.107565
6.38006 4.52842 11.58015 0.706365 0.166526 -0.054763
7.78800 4.69434 11.19740 -1.047524 0.121854 1.597942
-----------------------------------------------------------------------------------
total drift: -0.000168 -0.000213 -0.008367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8148296071 eV
energy without entropy= -453.8134999696 energy(sigma->0) = -453.81438639
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 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 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.197 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.835
25 0.366 0.273 7.197 7.837
26 0.366 0.273 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.366 0.276 7.194 7.836
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.193 7.834
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.199 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.837
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.222 7.807
50 0.375 0.214 7.206 7.795
51 0.363 0.212 7.212 7.787
52 0.375 0.214 7.205 7.793
53 0.367 0.218 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.214 7.805
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.221 7.829
63 0.375 0.215 7.204 7.794
64 0.376 0.217 7.202 7.795
65 0.979 0.748 0.345 2.073
66 1.135 0.646 0.338 2.118
67 1.160 0.638 0.349 2.147
68 1.168 0.623 0.347 2.139
69 0.152 0.633 0.000 0.785
70 0.148 0.638 0.000 0.786
71 0.153 0.629 0.000 0.782
72 0.154 0.623 0.000 0.778
73 0.524 0.681 0.102 1.308
--------------------------------------------------
tot 29.27 21.49 462.36 513.11
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): 6135.347
User time (sec): 4901.757
System time (sec): 1233.590
Elapsed time (sec): 6147.765
Maximum memory used (kb): 206684.
Average memory used (kb): N/A
Minor page faults: 631602
Major page faults: 8
Voluntary context switches: 3666