./iterations/neb1_max2_image02_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 06:37:17
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 30 2.77 28 2.77 38 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 37 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 35 2.76 31 2.76 33 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 40 2.77 32 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 24 2.78
23 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.77 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78
35 2.78 27 2.79 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.81
35 0.078 0.329 0.158- 44 2.76 24 2.76 22 2.76 39 2.77 46 2.77 34 2.77 51 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 39 2.77 30 2.77 38 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78
42 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 60 2.78
18 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 46 2.77 40 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.079 0.158- 42 2.76 44 2.76 47 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 51 2.80 43 2.80
60 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 49 2.80 53 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 68 2.77 63 2.77 34 2.79 55 2.79 49 2.79 43 2.79
51 2.80 62 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.78 40 2.78 58 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.79 41 2.79 42 2.80 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.25 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.556 0.385 0.322- 69 1.29 66 1.77
66 0.450 0.559 0.303- 69 0.91 65 1.77 62 2.25 49 2.74
67 0.249 0.501 0.327- 70 0.94 68 1.55
68 0.104 0.636 0.326- 70 0.94 67 1.55 53 2.77
69 0.440 0.502 0.323- 66 0.91 65 1.29
70 0.153 0.539 0.321- 67 0.94 68 0.94
71 0.594 0.381 0.378-
72 0.331 0.507 0.397-
73 0.471 0.424 0.400-
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)
0.660866610 0.663129900 0.000666730
0.411078990 0.913089330 0.000475670
0.411081450 0.663181340 0.000657690
0.160848940 0.913193140 0.000796380
0.910890570 0.412968770 0.000729740
0.911267170 0.162776580 0.001011060
0.661168930 0.412948380 0.000756370
0.161184100 0.163085410 0.000781320
0.910860980 0.913076970 0.000915960
0.910618590 0.663199320 0.000538280
0.660894910 0.912963790 0.000700330
0.160812210 0.663169020 0.000481590
0.661154160 0.162654570 0.000875900
0.411257950 0.412792900 0.000625640
0.411103230 0.162864000 0.000946230
0.161054870 0.412822390 0.000683540
0.744491490 0.745957440 0.079763130
0.744959620 0.495665010 0.079715540
0.494666170 0.746254200 0.079605530
0.994541360 0.495883270 0.079462510
0.494775210 0.995834490 0.079915590
0.245115940 0.246246460 0.080113200
0.244720550 0.996566050 0.079587230
0.995327970 0.245789750 0.079938910
0.494910050 0.495726040 0.079447650
0.244381980 0.746040840 0.079390950
0.244793370 0.495653400 0.079340760
0.994508670 0.745805360 0.079573200
0.745037020 0.245467190 0.079808470
0.744420620 0.995874510 0.080021410
0.494672910 0.245888690 0.079940810
0.994793320 0.995691200 0.080156430
0.328669750 0.328988230 0.157835060
0.077813070 0.578637800 0.156711040
0.078280030 0.328668710 0.157663540
0.828130880 0.578316970 0.157337810
0.578050880 0.078863570 0.157912610
0.578054840 0.828958530 0.157711600
0.327987670 0.079375870 0.157813130
0.827812430 0.829594600 0.157471910
0.578988540 0.578703640 0.157016260
0.579523350 0.328208070 0.157097210
0.328297370 0.579360490 0.156448910
0.829683240 0.327480830 0.157441420
0.326965490 0.831105360 0.156819290
0.078120800 0.079219090 0.157903020
0.077971200 0.829304860 0.157545330
0.828513440 0.078706010 0.157942910
0.411931380 0.410985610 0.235043600
0.411622970 0.160805150 0.237162060
0.159263190 0.411857340 0.236032070
0.662102350 0.161178590 0.236848010
0.160932000 0.663253130 0.234967630
0.911012520 0.912257960 0.237151600
0.909603380 0.662951340 0.235560770
0.661315900 0.912122560 0.237090450
0.161279650 0.161537890 0.237187720
0.911155110 0.411784580 0.236852200
0.911747530 0.161546750 0.237292680
0.663986610 0.411673660 0.235701540
0.411375050 0.912890230 0.236922640
0.412056320 0.665494090 0.234385290
0.161414660 0.912870340 0.236949760
0.661654390 0.662402010 0.236878490
0.555544550 0.385356820 0.321640630
0.450165700 0.559296710 0.303141130
0.249091100 0.501364830 0.327208460
0.104230700 0.636000600 0.325936430
0.439788740 0.502326150 0.323044210
0.153383950 0.538810260 0.320922460
0.594241570 0.380559500 0.378083930
0.330970380 0.507073430 0.397233240
0.471171530 0.424167520 0.400449570
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)
0.66086661 0.66312990 0.00066673
0.41107899 0.91308933 0.00047567
0.41108145 0.66318134 0.00065769
0.16084894 0.91319314 0.00079638
0.91089057 0.41296877 0.00072974
0.91126717 0.16277658 0.00101106
0.66116893 0.41294838 0.00075637
0.16118410 0.16308541 0.00078132
0.91086098 0.91307697 0.00091596
0.91061859 0.66319932 0.00053828
0.66089491 0.91296379 0.00070033
0.16081221 0.66316902 0.00048159
0.66115416 0.16265457 0.00087590
0.41125795 0.41279290 0.00062564
0.41110323 0.16286400 0.00094623
0.16105487 0.41282239 0.00068354
0.74449149 0.74595744 0.07976313
0.74495962 0.49566501 0.07971554
0.49466617 0.74625420 0.07960553
0.99454136 0.49588327 0.07946251
0.49477521 0.99583449 0.07991559
0.24511594 0.24624646 0.08011320
0.24472055 0.99656605 0.07958723
0.99532797 0.24578975 0.07993891
0.49491005 0.49572604 0.07944765
0.24438198 0.74604084 0.07939095
0.24479337 0.49565340 0.07934076
0.99450867 0.74580536 0.07957320
0.74503702 0.24546719 0.07980847
0.74442062 0.99587451 0.08002141
0.49467291 0.24588869 0.07994081
0.99479332 0.99569120 0.08015643
0.32866975 0.32898823 0.15783506
0.07781307 0.57863780 0.15671104
0.07828003 0.32866871 0.15766354
0.82813088 0.57831697 0.15733781
0.57805088 0.07886357 0.15791261
0.57805484 0.82895853 0.15771160
0.32798767 0.07937587 0.15781313
0.82781243 0.82959460 0.15747191
0.57898854 0.57870364 0.15701626
0.57952335 0.32820807 0.15709721
0.32829737 0.57936049 0.15644891
0.82968324 0.32748083 0.15744142
0.32696549 0.83110536 0.15681929
0.07812080 0.07921909 0.15790302
0.07797120 0.82930486 0.15754533
0.82851344 0.07870601 0.15794291
0.41193138 0.41098561 0.23504360
0.41162297 0.16080515 0.23716206
0.15926319 0.41185734 0.23603207
0.66210235 0.16117859 0.23684801
0.16093200 0.66325313 0.23496763
0.91101252 0.91225796 0.23715160
0.90960338 0.66295134 0.23556077
0.66131590 0.91212256 0.23709045
0.16127965 0.16153789 0.23718772
0.91115511 0.41178458 0.23685220
0.91174753 0.16154675 0.23729268
0.66398661 0.41167366 0.23570154
0.41137505 0.91289023 0.23692264
0.41205632 0.66549409 0.23438529
0.16141466 0.91287034 0.23694976
0.66165439 0.66240201 0.23687849
0.55554455 0.38535682 0.32164063
0.45016570 0.55929671 0.30314113
0.24909110 0.50136483 0.32720846
0.10423070 0.63600060 0.32593643
0.43978874 0.50232615 0.32304421
0.15338395 0.53881026 0.32092246
0.59424157 0.38055950 0.37808393
0.33097038 0.50707343 0.39723324
0.47117153 0.42416752 0.40044957
position of ions in cartesian coordinates (Angst):
11.00298836 6.36706590 0.01937011
9.61925563 8.76706047 0.01381936
8.23393065 6.36755980 0.01910748
6.84555578 8.76805721 0.02313676
12.38822325 3.96513469 0.02120071
11.00547087 1.56290526 0.02937373
9.61947159 3.96493892 0.02197437
2.69108754 1.56587051 0.02269923
15.16021961 8.76694180 0.02661085
13.77234818 6.36773244 0.01563833
12.38824360 8.76585510 0.02034628
5.45915254 6.36744151 0.01399135
8.23181681 1.56173378 0.02544701
6.84787188 3.96344607 0.01817635
5.46068834 1.56374463 0.02749026
4.07405906 3.96372922 0.01985849
12.38927923 7.16233754 2.31731130
11.00698596 4.75914566 2.31592870
9.62113619 7.16518689 2.31273264
13.77528344 4.76124129 2.30857756
11.00588077 9.56154114 2.32174063
4.08263044 2.36434436 2.32748168
8.23760536 9.56856524 2.31220098
12.39762377 2.35995924 2.32241813
8.23504992 4.75973164 2.30814585
6.84507788 7.16313831 2.30649857
5.46162885 4.75903418 2.30504043
15.16035142 7.16087734 2.31179338
9.62088517 2.35686217 2.31862854
13.77389609 9.56192540 2.32481496
6.84746011 2.36090922 2.32247333
16.54873678 9.56016534 2.32873761
5.46765791 3.15879248 4.58548916
4.07035493 5.55581192 4.55283367
2.68984110 3.15572460 4.58050609
12.38727427 5.55273146 4.57104285
6.84596797 0.75721144 4.58774218
11.00412521 7.95927553 4.58190235
4.07638231 0.76213031 4.58485204
13.77668843 7.96538278 4.57493878
9.62720177 5.55644409 4.56170105
8.24452168 3.15130174 4.56405284
6.85145528 5.56275086 4.54521816
11.01398772 3.14431912 4.57405297
8.23222377 7.97988840 4.55597859
1.30526443 0.76062498 4.58746356
5.46166822 7.96260083 4.57707181
9.62194768 0.75569862 4.58862247
6.84531951 3.94609331 6.82858346
5.45503752 1.54397651 6.89012984
4.04884517 3.95446326 6.85730090
8.23414727 1.54756211 6.88100593
5.46094690 6.36824910 6.82637635
15.15735957 8.75907805 6.88982595
13.75971799 6.36535145 6.84360850
12.38824776 8.75777800 6.88804939
2.68356830 1.55101194 6.89087532
12.38459168 3.95376465 6.88112765
11.00397907 1.55109701 6.89392466
9.64364458 3.95269965 6.84769821
9.62143432 8.76514881 6.88317411
8.25755955 6.38976576 6.80945797
6.85003844 8.76495783 6.88396201
11.00768737 6.36007704 6.88189144
8.29547234 3.70001755 9.34443604
8.09137461 5.37010774 8.80698095
5.54093838 4.81387268 9.50619493
4.68123230 6.10658294 9.46923939
7.66051290 4.82310283 9.38521342
4.68741970 5.17340635 9.32357147
8.69790859 3.65395591 10.98425004
6.48037102 4.86868402 11.54058368
7.57518232 4.07265990 11.63402582
--------------------------------------------------------------------------------------------------------
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 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4235975E+04 (-0.2539492E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14418.083628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005128 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742043
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403546.24924258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40553577
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00286432
eigenvalues EBANDS = 2462.71687557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.97527549 eV
energy without entropy = 4235.97813981 energy(sigma->0) = 4235.97623026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4336049E+04 (-0.3934211E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14418.083628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005128 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742043
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403546.24924258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40553577
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00294907
eigenvalues EBANDS = -1873.33230345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07398828 eV
energy without entropy = -100.07103920 energy(sigma->0) = -100.07300525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3239488E+03 (-0.3027307E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14418.083628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005128 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742043
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403546.24924258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40553577
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00985306
eigenvalues EBANDS = -2197.29391495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.02279765 eV
energy without entropy = -424.03265071 energy(sigma->0) = -424.02608200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.8560493E+01 (-0.8452098E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14418.083628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005128 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742043
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403546.24924258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40553577
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01104379
eigenvalues EBANDS = -2205.85559872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.58329070 eV
energy without entropy = -432.59433448 energy(sigma->0) = -432.58697196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2979698E+00 (-0.2973213E+00)
number of electron 674.0000009 magnetization 69.8658808
augmentation part 188.3343503 magnetization 53.6673318
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14418.083628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10426E+02 rms(broyden)= 0.10425E+02
rms(prec ) = 0.10501E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742043
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403546.24924258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40553577
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01098891
eigenvalues EBANDS = -2206.15351364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.88126048 eV
energy without entropy = -432.89224940 energy(sigma->0) = -432.88492345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4394591E+02 (-0.1114529E+02)
number of electron 674.0000009 magnetization 67.1898351
augmentation part 199.8367059 magnetization 51.1869631
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.959689 electrons x Angstroem
Tr[quadrupol] -14404.341219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026944 eV
added-field ion interaction 10.936113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75836E+01 rms(broyden)= 0.75829E+01
rms(prec ) = 0.82263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.56146122
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -402696.02842217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.33843850
PAW double counting = 52449.69280264 -50741.82773615
entropy T*S EENTRO = -0.00408059
eigenvalues EBANDS = -2938.26344174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93535136 eV
energy without entropy = -388.93127077 energy(sigma->0) = -388.93399117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11771
total energy-change (2. order) :-0.5116412E+03 (-0.5682220E+02)
number of electron 674.0000008 magnetization 65.7015530
augmentation part 180.3907999 magnetization 46.7482960
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -7.439531 electrons x Angstroem
Tr[quadrupol] -14426.989874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.619197 eV
added-field ion interaction -84.776983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15764E+02 rms(broyden)= 0.15764E+02
rms(prec ) = 0.21438E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
1.0418 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.25611247
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403573.49605895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.30152312
PAW double counting = 56471.79838348 -54794.70977743
entropy T*S EENTRO = 0.01036070
eigenvalues EBANDS = -2437.33274827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -900.57657796 eV
energy without entropy = -900.58693866 energy(sigma->0) = -900.58003152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.4001658E+03 (-0.1164652E+02)
number of electron 674.0000009 magnetization 62.6963477
augmentation part 194.2869157 magnetization 50.8884997
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.140055 electrons x Angstroem
Tr[quadrupol] -14423.462170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038024 eV
added-field ion interaction 26.597502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94269E+01 rms(broyden)= 0.94266E+01
rms(prec ) = 0.10611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
1.3962 0.3072 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.21177018
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403404.04660152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.48966124
PAW double counting = 58519.04760441 -56866.31290649
entropy T*S EENTRO = -0.00379424
eigenvalues EBANDS = -2295.39210117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.41074066 eV
energy without entropy = -500.40694643 energy(sigma->0) = -500.40947592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) : 0.7091303E+02 (-0.7685350E+01)
number of electron 674.0000009 magnetization 59.5921294
augmentation part 199.6221524 magnetization 50.0885047
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.080154 electrons x Angstroem
Tr[quadrupol] -14400.424941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034133 eV
added-field ion interaction -31.645573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64944E+01 rms(broyden)= 0.64941E+01
rms(prec ) = 0.89685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
1.7714 0.6905 0.3479 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.97258663
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -402668.77093648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06613247
PAW double counting = 61705.86688517 -60085.26992565
entropy T*S EENTRO = -0.00289230
eigenvalues EBANDS = -2874.95518819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.49771143 eV
energy without entropy = -429.49481912 energy(sigma->0) = -429.49674733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) : 0.6007327E+02 (-0.4206970E+01)
number of electron 674.0000009 magnetization 57.4772943
augmentation part 199.8199140 magnetization 42.0873429
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.280523 electrons x Angstroem
Tr[quadrupol] -14431.098622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152152 eV
added-field ion interaction -80.421661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32599E+01 rms(broyden)= 0.32597E+01
rms(prec ) = 0.44643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
1.8362 0.6488 0.6488 0.3239 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.07847933
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403419.76818855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.44982505
PAW double counting = 62585.87127154 -60959.93194052
entropy T*S EENTRO = 0.00244975
eigenvalues EBANDS = -2025.72196347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.42443996 eV
energy without entropy = -369.42688970 energy(sigma->0) = -369.42525654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.6871371E+01 (-0.1744031E+01)
number of electron 674.0000010 magnetization 55.8646893
augmentation part 201.0911042 magnetization 39.6872372
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.380966 electrons x Angstroem
Tr[quadrupol] -14433.261146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004246 eV
added-field ion interaction -13.434589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39379E+01 rms(broyden)= 0.39372E+01
rms(prec ) = 0.51744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
2.2263 0.7116 0.5203 0.5203 0.2984 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.21345774
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403379.25976669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.93331731
PAW double counting = 63265.77647282 -61644.14758101
entropy T*S EENTRO = -0.00840423
eigenvalues EBANDS = -2132.39893387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.29581100 eV
energy without entropy = -376.28740676 energy(sigma->0) = -376.29300959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9978
total energy-change (2. order) : 0.8764755E+01 (-0.5434691E+00)
number of electron 674.0000010 magnetization 54.7638839
augmentation part 200.9937708 magnetization 40.2831321
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.118083 electrons x Angstroem
Tr[quadrupol] -14427.639373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -3.811814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20445E+01 rms(broyden)= 0.20443E+01
rms(prec ) = 0.23501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
2.0931 0.6264 0.6264 0.5424 0.5424 0.1254 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84007057
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403281.94902376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05268134
PAW double counting = 64066.60035014 -62453.10608159
entropy T*S EENTRO = -0.01295640
eigenvalues EBANDS = -2220.55172323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.53105600 eV
energy without entropy = -367.51809960 energy(sigma->0) = -367.52673720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.2475024E+00 (-0.1504659E+00)
number of electron 674.0000010 magnetization 53.8607525
augmentation part 201.1060070 magnetization 38.4791615
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.108632 electrons x Angstroem
Tr[quadrupol] -14424.174739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 4.479112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15561E+01 rms(broyden)= 0.15561E+01
rms(prec ) = 0.17994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
2.0855 0.6666 0.6666 0.5306 0.5306 0.1254 0.2897 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13105886
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403197.56021431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73244000
PAW double counting = 63738.80679486 -62121.67751973
entropy T*S EENTRO = -0.01542462
eigenvalues EBANDS = -2316.29631559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.28355361 eV
energy without entropy = -367.26812899 energy(sigma->0) = -367.27841207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) :-0.3457134E+01 (-0.1056786E+00)
number of electron 674.0000010 magnetization 50.4920403
augmentation part 201.0467223 magnetization 34.6617009
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.249234 electrons x Angstroem
Tr[quadrupol] -14422.051351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001817 eV
added-field ion interaction 9.532749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13984E+01 rms(broyden)= 0.13984E+01
rms(prec ) = 0.15939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
2.1470 1.0279 1.0279 0.5982 0.4942 0.4942 0.2930 0.1254 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.18322430
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403154.65850509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82165315
PAW double counting = 63710.87497583 -62092.92015867
entropy T*S EENTRO = -0.00845622
eigenvalues EBANDS = -2365.62904821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.74068799 eV
energy without entropy = -370.73223177 energy(sigma->0) = -370.73786925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) :-0.9799721E+01 (-0.3182711E+00)
number of electron 674.0000009 magnetization 47.8417781
augmentation part 201.0353746 magnetization 32.9127976
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.501638 electrons x Angstroem
Tr[quadrupol] -14415.499614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007362 eV
added-field ion interaction 31.160368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14050E+01 rms(broyden)= 0.14049E+01
rms(prec ) = 0.16364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.2166 1.2376 1.2376 0.5350 0.5350 0.6739 0.4758 0.1254 0.2880 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.80529887
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403022.37715238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.73327394
PAW double counting = 63929.60378380 -62312.28138265
entropy T*S EENTRO = -0.01542725
eigenvalues EBANDS = -2521.60443066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.54040940 eV
energy without entropy = -380.52498215 energy(sigma->0) = -380.53526698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.6573905E+01 (-0.2498203E+00)
number of electron 674.0000009 magnetization 46.7225440
augmentation part 200.8041919 magnetization 31.9556113
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.453152 electrons x Angstroem
Tr[quadrupol] -14413.138617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006008 eV
added-field ion interaction 28.148600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16626E+01 rms(broyden)= 0.16626E+01
rms(prec ) = 0.20982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
2.2603 1.1893 1.1893 0.8144 0.5597 0.5597 0.4720 0.1254 0.2711 0.2711
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.79488524
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403000.92632082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.43815363
PAW double counting = 63925.93255513 -62306.59753017
entropy T*S EENTRO = -0.00977766
eigenvalues EBANDS = -2545.34190674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.11431446 eV
energy without entropy = -387.10453679 energy(sigma->0) = -387.11105524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.7146945E+00 (-0.6642284E-01)
number of electron 674.0000009 magnetization 45.2016743
augmentation part 200.5388256 magnetization 30.2857880
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.442877 electrons x Angstroem
Tr[quadrupol] -14414.720228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005738 eV
added-field ion interaction 23.546141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11275E+01 rms(broyden)= 0.11275E+01
rms(prec ) = 0.14316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.2819 1.3176 1.3176 0.7452 0.6235 0.6235 0.5024 0.5024 0.1254 0.2950
0.2590 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.19269544
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403050.28154019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.89012925
PAW double counting = 63881.71801416 -62260.88362997
entropy T*S EENTRO = -0.01010513
eigenvalues EBANDS = -2492.62081043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.39961995 eV
energy without entropy = -386.38951481 energy(sigma->0) = -386.39625157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.2787945E+01 (-0.8145425E-01)
number of electron 674.0000009 magnetization 43.3662447
augmentation part 200.3664112 magnetization 29.3621658
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.431883 electrons x Angstroem
Tr[quadrupol] -14415.854575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005457 eV
added-field ion interaction 25.538839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98154E+00 rms(broyden)= 0.98152E+00
rms(prec ) = 0.11765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
2.3040 1.8067 1.1090 0.7406 0.7406 0.6816 0.5016 0.5016 0.1254 0.3172
0.2894 0.1950 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.18567448
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403078.74102641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.71443635
PAW double counting = 63843.57121169 -62222.13684842
entropy T*S EENTRO = -0.00812629
eigenvalues EBANDS = -2467.36851351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18756518 eV
energy without entropy = -389.17943889 energy(sigma->0) = -389.18485642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) :-0.2567915E+01 (-0.4902153E-01)
number of electron 674.0000009 magnetization 42.0661822
augmentation part 200.4091586 magnetization 28.6706650
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.447833 electrons x Angstroem
Tr[quadrupol] -14415.564609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005867 eV
added-field ion interaction 25.145805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73796E+00 rms(broyden)= 0.73795E+00
rms(prec ) = 0.86247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.5523 1.6656 1.0900 0.7966 0.7966 0.8093 0.5010 0.5010 0.1254 0.3188
0.3188 0.3008 0.1951 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.79223041
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403069.85248412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.55827815
PAW double counting = 63760.40707378 -62138.53881986
entropy T*S EENTRO = -0.01378529
eigenvalues EBANDS = -2476.70360033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.75548034 eV
energy without entropy = -391.74169504 energy(sigma->0) = -391.75088524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) :-0.1576948E+01 (-0.1836568E-01)
number of electron 674.0000009 magnetization 39.5613829
augmentation part 200.4544723 magnetization 26.6673920
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.469889 electrons x Angstroem
Tr[quadrupol] -14415.304639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006459 eV
added-field ion interaction 26.384251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76479E+00 rms(broyden)= 0.76479E+00
rms(prec ) = 0.90073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
2.6880 1.7597 0.9611 0.9611 0.9153 0.9153 0.5249 0.5249 0.4106 0.4106
0.1254 0.2959 0.2785 0.2046 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.03008417
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403061.88357147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.30961456
PAW double counting = 63739.07088575 -62117.35303249
entropy T*S EENTRO = -0.01334638
eigenvalues EBANDS = -2486.08868985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.33242879 eV
energy without entropy = -393.31908241 energy(sigma->0) = -393.32798000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.2293544E+01 (-0.5165153E-01)
number of electron 674.0000009 magnetization 34.8679648
augmentation part 200.4749704 magnetization 22.8973864
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.455251 electrons x Angstroem
Tr[quadrupol] -14415.408691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006063 eV
added-field ion interaction 25.562335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77801E+00 rms(broyden)= 0.77800E+00
rms(prec ) = 0.92037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
3.0022 2.2293 1.2951 1.2951 0.7178 0.7178 0.5240 0.5240 0.6190 0.6190
0.1254 0.2958 0.2867 0.2577 0.1953 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.20856467
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403064.07998886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.71548380
PAW double counting = 63671.28492126 -62049.31299607
entropy T*S EENTRO = -0.00955121
eigenvalues EBANDS = -2484.02803346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.62597295 eV
energy without entropy = -395.61642174 energy(sigma->0) = -395.62278921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13023
total energy-change (2. order) :-0.3907931E+01 (-0.1520022E+00)
number of electron 674.0000009 magnetization 30.1912249
augmentation part 200.3518428 magnetization 19.8903888
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.318689 electrons x Angstroem
Tr[quadrupol] -14416.800033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002971 eV
added-field ion interaction 15.992675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62526E+00 rms(broyden)= 0.62525E+00
rms(prec ) = 0.71566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
4.0980 2.3614 1.4337 1.4337 0.7526 0.7526 0.6832 0.6832 0.5164 0.5164
0.1254 0.3351 0.3351 0.2936 0.2358 0.1956 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.64199622
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403101.78524093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.93791352
PAW double counting = 63504.44506480 -61881.11475901
entropy T*S EENTRO = -0.01639333
eigenvalues EBANDS = -2439.23811214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.53390395 eV
energy without entropy = -399.51751062 energy(sigma->0) = -399.52843951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13306
total energy-change (2. order) :-0.4108782E+01 (-0.1348575E+00)
number of electron 674.0000009 magnetization 26.8792604
augmentation part 200.1575102 magnetization 18.3433728
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.155190 electrons x Angstroem
Tr[quadrupol] -14419.032897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction 7.324822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52780E+00 rms(broyden)= 0.52778E+00
rms(prec ) = 0.55843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
4.9103 2.3849 1.5153 1.5153 0.7790 0.7790 0.7225 0.7225 0.5171 0.5171
0.1254 0.3681 0.3427 0.2920 0.2484 0.2134 0.1968 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.97641028
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403151.88173457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.74125276
PAW double counting = 63383.17246595 -61758.93215000
entropy T*S EENTRO = -0.01723373
eigenvalues EBANDS = -2382.29732366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.64268603 eV
energy without entropy = -403.62545230 energy(sigma->0) = -403.63694145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12226
total energy-change (2. order) :-0.2840450E+01 (-0.6262491E-01)
number of electron 674.0000009 magnetization 24.4072361
augmentation part 200.0541756 magnetization 17.2421351
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.012009 electrons x Angstroem
Tr[quadrupol] -14420.763412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.459326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46672E+00 rms(broyden)= 0.46671E+00
rms(prec ) = 0.47825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
5.2139 2.4207 1.5833 1.5833 0.7889 0.7889 0.7368 0.7368 0.5176 0.5176
0.3645 0.3645 0.1254 0.2903 0.2512 0.2512 0.1984 0.1984 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11161464
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403184.91860646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40916385
PAW double counting = 63326.59682132 -61702.14411153
entropy T*S EENTRO = -0.02496950
eigenvalues EBANDS = -2343.10867506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.48313581 eV
energy without entropy = -406.45816631 energy(sigma->0) = -406.47481264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.1497616E+01 (-0.3088217E-01)
number of electron 674.0000009 magnetization 21.4106867
augmentation part 200.0223394 magnetization 15.4088847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.135095 electrons x Angstroem
Tr[quadrupol] -14422.119386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -4.764065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46292E+00 rms(broyden)= 0.46291E+00
rms(prec ) = 0.47799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
5.4634 2.4494 1.6160 1.6160 0.7957 0.7957 0.7277 0.7277 0.5183 0.5183
0.3382 0.3382 0.1254 0.3289 0.3289 0.2920 0.2378 0.2018 0.1946 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88769387
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403204.36513211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17251857
PAW double counting = 63291.72818956 -61667.33186609
entropy T*S EENTRO = -0.02982732
eigenvalues EBANDS = -2318.63795524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.98075184 eV
energy without entropy = -407.95092452 energy(sigma->0) = -407.97080940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.8909671E+00 (-0.2938419E-01)
number of electron 674.0000009 magnetization 20.3921802
augmentation part 200.0035122 magnetization 15.8724047
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.271272 electrons x Angstroem
Tr[quadrupol] -14423.559277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002153 eV
added-field ion interaction -9.566281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49698E+00 rms(broyden)= 0.49698E+00
rms(prec ) = 0.51216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
5.4169 2.4465 1.6081 1.6081 0.7969 0.7969 0.7277 0.7277 0.5181 0.5181
0.3932 0.3932 0.1254 0.3204 0.3204 0.2923 0.2092 0.2381 0.2011 0.1953
0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.08385886
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403223.38742925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49003660
PAW double counting = 63239.95319492 -61615.51883492
entropy T*S EENTRO = -0.02940451
eigenvalues EBANDS = -2295.05876761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87171898 eV
energy without entropy = -408.84231447 energy(sigma->0) = -408.86191748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) :-0.2698100E+00 (-0.3262338E-02)
number of electron 674.0000009 magnetization 21.8285196
augmentation part 199.9920219 magnetization 17.8127695
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.309103 electrons x Angstroem
Tr[quadrupol] -14424.017610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002795 eV
added-field ion interaction -10.900372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49751E+00 rms(broyden)= 0.49751E+00
rms(prec ) = 0.51128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
5.3433 2.4349 1.5808 1.5808 1.2978 0.8132 0.8132 0.7146 0.7146 0.5170
0.5170 0.5437 0.5437 0.1254 0.3320 0.3320 0.2926 0.2490 0.2376 0.1994
0.1965 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.74912547
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403229.60316092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25647552
PAW double counting = 63228.94595441 -61604.51229887
entropy T*S EENTRO = -0.02790567
eigenvalues EBANDS = -2287.54534580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14152895 eV
energy without entropy = -409.11362328 energy(sigma->0) = -409.13222706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.9601946E-01 (-0.2476904E-02)
number of electron 674.0000009 magnetization 24.5254627
augmentation part 200.0181041 magnetization 19.7136127
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.261546 electrons x Angstroem
Tr[quadrupol] -14423.436345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002001 eV
added-field ion interaction -9.223320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48864E+00 rms(broyden)= 0.48864E+00
rms(prec ) = 0.50289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
5.3052 2.7013 2.4506 1.5906 1.5906 0.8509 0.8509 0.6843 0.6843 0.6711
0.6711 0.5169 0.5169 0.3829 0.1254 0.3339 0.2853 0.2853 0.2509 0.2346
0.2003 0.1960 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.42697078
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403222.00356091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33203814
PAW double counting = 63241.71797932 -61617.33070733
entropy T*S EENTRO = -0.03011089
eigenvalues EBANDS = -2296.75374553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04550949 eV
energy without entropy = -409.01539860 energy(sigma->0) = -409.03547253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) : 0.2297893E+00 (-0.7669635E-02)
number of electron 674.0000009 magnetization 29.8433203
augmentation part 200.0516790 magnetization 23.4524703
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.204304 electrons x Angstroem
Tr[quadrupol] -14422.796613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction -4.766408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47177E+00 rms(broyden)= 0.47176E+00
rms(prec ) = 0.48724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
5.8195 5.5290 2.4995 1.6364 1.6364 0.9627 0.9627 0.7787 0.7787 0.6497
0.6497 0.5171 0.5171 0.4920 0.1254 0.3359 0.2998 0.2998 0.2725 0.2372
0.2002 0.1960 0.1755 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88466338
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403212.48271485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64796103
PAW double counting = 63256.78153492 -61632.41642464
entropy T*S EENTRO = -0.02795151
eigenvalues EBANDS = -2310.79841541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81572016 eV
energy without entropy = -408.78776865 energy(sigma->0) = -408.80640299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14307
total energy-change (2. order) : 0.2033285E+00 (-0.2306346E-01)
number of electron 674.0000009 magnetization 34.1607098
augmentation part 200.0694215 magnetization 25.2736985
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.144212 electrons x Angstroem
Tr[quadrupol] -14421.925869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction -3.794738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50515E+00 rms(broyden)= 0.50514E+00
rms(prec ) = 0.52199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
8.1897 5.5974 2.5273 1.5955 1.5955 1.0140 1.0140 0.7714 0.7714 0.6643
0.6643 0.5173 0.5173 0.4759 0.3869 0.1254 0.3103 0.3103 0.2914 0.2475
0.2369 0.2000 0.1961 0.1756 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85694593
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403205.15086925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33305972
PAW double counting = 63281.64959858 -61657.34288260
entropy T*S EENTRO = -0.01206691
eigenvalues EBANDS = -2319.54180409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61239170 eV
energy without entropy = -408.60032478 energy(sigma->0) = -408.60836939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12499
total energy-change (2. order) : 0.5491480E+00 (-0.9755059E-02)
number of electron 674.0000009 magnetization 21.8092297
augmentation part 200.0468932 magnetization 11.7462066
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.079697 electrons x Angstroem
Tr[quadrupol] -14421.117936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction -2.334901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63847E+00 rms(broyden)= 0.63846E+00
rms(prec ) = 0.65906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
7.0729 2.0225 2.0225 2.3497 1.7172 1.7172 0.9891 0.9891 0.7925 0.7925
0.5171 0.5171 0.6206 0.6206 0.5613 0.1254 0.3793 0.3108 0.3108 0.2926
0.2546 0.2371 0.2001 0.1961 0.1758 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31720554
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403199.99328424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28376159
PAW double counting = 63312.87271443 -61688.61875844
entropy T*S EENTRO = -0.00907584
eigenvalues EBANDS = -2326.51143364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06324368 eV
energy without entropy = -408.05416784 energy(sigma->0) = -408.06021840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15391
total energy-change (2. order) :-0.1275778E+01 (-0.6541902E-01)
number of electron 674.0000009 magnetization 11.1711814
augmentation part 200.0675231 magnetization 5.7234795
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.361401 electrons x Angstroem
Tr[quadrupol] -14425.001262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003821 eV
added-field ion interaction -9.509792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56168E+00 rms(broyden)= 0.56165E+00
rms(prec ) = 0.59077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
10.1839 2.8181 2.8181 2.2691 1.7981 1.7981 1.0614 1.0614 0.7923 0.7923
0.5173 0.5173 0.6404 0.6404 0.5097 0.5097 0.1254 0.3405 0.3152 0.2968
0.2968 0.2531 0.2375 0.2001 0.1961 0.1758 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.13867987
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403239.21142733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36797764
PAW double counting = 63239.02463694 -61615.14358958
entropy T*S EENTRO = -0.02585680
eigenvalues EBANDS = -2279.08506932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33902166 eV
energy without entropy = -409.31316486 energy(sigma->0) = -409.33040273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15154
total energy-change (2. order) :-0.1219109E+01 (-0.4220949E-01)
number of electron 674.0000010 magnetization 4.4245502
augmentation part 200.0209346 magnetization 2.8268213
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.537719 electrons x Angstroem
Tr[quadrupol] -14427.264454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008459 eV
added-field ion interaction -33.401626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58006E+00 rms(broyden)= 0.58003E+00
rms(prec ) = 0.64890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
12.0008 2.9591 2.9591 2.2340 1.7882 1.7882 1.0697 1.0697 0.7918 0.7918
0.6308 0.6308 0.5174 0.5174 0.5067 0.5067 0.1254 0.3565 0.3269 0.2963
0.2963 0.2612 0.2374 0.1961 0.2001 0.2142 0.1758 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.24220756
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403272.62657227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12836461
PAW double counting = 63168.69817310 -61545.01269571
entropy T*S EENTRO = 0.01060623
eigenvalues EBANDS = -2221.59384096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55813052 eV
energy without entropy = -410.56873675 energy(sigma->0) = -410.56166593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13005
total energy-change (2. order) :-0.8480159E+00 (-0.1408704E-01)
number of electron 674.0000010 magnetization 3.1101407
augmentation part 200.0465255 magnetization 2.3509604
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.625900 electrons x Angstroem
Tr[quadrupol] -14428.063245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011461 eV
added-field ion interaction -48.216470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44265E+00 rms(broyden)= 0.44264E+00
rms(prec ) = 0.50756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
12.4781 2.9251 2.9251 2.2208 1.7921 1.7921 1.0575 1.0575 0.7890 0.7890
0.6231 0.6231 0.5175 0.5175 0.5847 0.4290 0.3714 0.1254 0.3164 0.2973
0.2973 0.2351 0.2351 0.2549 0.2377 0.2001 0.1961 0.1758 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.42436151
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403283.65992284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18914280
PAW double counting = 63129.30395866 -61505.80972475
entropy T*S EENTRO = 0.00665430
eigenvalues EBANDS = -2195.45624306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40614645 eV
energy without entropy = -411.41280076 energy(sigma->0) = -411.40836455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) :-0.2118870E+00 (-0.1545266E-02)
number of electron 674.0000010 magnetization 3.2627975
augmentation part 200.0587169 magnetization 2.8208266
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.644714 electrons x Angstroem
Tr[quadrupol] -14428.110892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012160 eV
added-field ion interaction -53.513052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42185E+00 rms(broyden)= 0.42185E+00
rms(prec ) = 0.48528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
12.8926 2.8377 2.8377 2.1900 1.8395 1.8395 1.0204 1.0204 0.7740 0.7740
0.5743 0.5743 0.6249 0.5980 0.5980 0.5170 0.5170 0.4564 0.1254 0.3600
0.3055 0.3055 0.2941 0.2528 0.2375 0.2001 0.1961 0.1758 0.1702 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.12708010
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403284.00769193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94639018
PAW double counting = 63126.48934458 -61503.11006522
entropy T*S EENTRO = 0.00249435
eigenvalues EBANDS = -2189.66121247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61803348 eV
energy without entropy = -411.62052783 energy(sigma->0) = -411.61886493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10741
total energy-change (2. order) :-0.1928294E+00 (-0.1585063E-02)
number of electron 674.0000010 magnetization 3.4124839
augmentation part 200.0771077 magnetization 3.0158563
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.654746 electrons x Angstroem
Tr[quadrupol] -14427.972863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012542 eV
added-field ion interaction -56.299257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39194E+00 rms(broyden)= 0.39194E+00
rms(prec ) = 0.46093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
15.8478 2.8804 2.8804 2.1108 2.1108 1.9411 1.0959 1.0959 0.9369 0.9369
0.8083 0.8083 0.5171 0.5171 0.6148 0.6148 0.5232 0.5232 0.1254 0.3753
0.3139 0.3139 0.2962 0.2750 0.2468 0.2383 0.2001 0.1961 0.1758 0.1698
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.34049423
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403280.60137145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74169952
PAW double counting = 63138.94262830 -61515.75748938
entropy T*S EENTRO = 0.00233062
eigenvalues EBANDS = -2190.07478164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81086287 eV
energy without entropy = -411.81319349 energy(sigma->0) = -411.81163975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13160
total energy-change (2. order) :-0.5090712E+00 (-0.7809584E-02)
number of electron 674.0000010 magnetization 2.7078870
augmentation part 200.1331471 magnetization 2.3257561
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.684928 electrons x Angstroem
Tr[quadrupol] -14427.781830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013725 eV
added-field ion interaction -58.894441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30773E+00 rms(broyden)= 0.30772E+00
rms(prec ) = 0.36894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
18.4858 2.8541 2.8541 2.3131 2.3131 1.6837 1.1033 1.1033 1.0755 1.0755
0.7908 0.7908 0.5173 0.5173 0.6232 0.6232 0.5117 0.5117 0.4760 0.1254
0.3476 0.3092 0.3092 0.2902 0.2721 0.2487 0.2383 0.2001 0.1961 0.1758
0.1699 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.74412722
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403265.42337304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07573475
PAW double counting = 63184.01599403 -61561.62400008
entropy T*S EENTRO = 0.00117481
eigenvalues EBANDS = -2201.70521871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31993410 eV
energy without entropy = -412.32110890 energy(sigma->0) = -412.32032570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.1076201E+00 (-0.2464317E-02)
number of electron 674.0000010 magnetization 1.9003403
augmentation part 200.1487118 magnetization 1.6315780
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.694225 electrons x Angstroem
Tr[quadrupol] -14427.730602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014100 eV
added-field ion interaction -57.622581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22876E+00 rms(broyden)= 0.22876E+00
rms(prec ) = 0.26856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
20.2915 2.7998 2.7998 2.3436 2.3436 1.6525 1.2470 1.2470 1.0912 1.0912
0.7877 0.7877 0.5172 0.5172 0.6041 0.6041 0.5727 0.5326 0.5326 0.1254
0.3562 0.3562 0.3033 0.3033 0.2943 0.2583 0.2425 0.2393 0.2001 0.1961
0.1758 0.1700 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.01561217
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403254.27890663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80016687
PAW double counting = 63205.16624286 -61583.21367342
entropy T*S EENTRO = 0.00011481
eigenvalues EBANDS = -2213.51273779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42755422 eV
energy without entropy = -412.42766903 energy(sigma->0) = -412.42759249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.1615173E+00 (-0.1052929E-02)
number of electron 674.0000010 magnetization 1.3596395
augmentation part 200.1492084 magnetization 1.2271374
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.687697 electrons x Angstroem
Tr[quadrupol] -14427.652870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013836 eV
added-field ion interaction -55.028897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19180E+00 rms(broyden)= 0.19180E+00
rms(prec ) = 0.22406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
21.3136 2.7137 2.7137 2.3283 2.3283 1.6917 1.3386 1.3386 1.1135 1.1135
0.7908 0.7908 0.6388 0.6388 0.5171 0.5171 0.5735 0.5226 0.5226 0.4391
0.3749 0.1254 0.3104 0.3104 0.2950 0.2705 0.1961 0.2001 0.2411 0.2411
0.2350 0.1758 0.1699 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.60955948
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403244.29989741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53744924
PAW double counting = 63206.20071183 -61584.38085961
entropy T*S EENTRO = 0.00026655
eigenvalues EBANDS = -2225.85192849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58907149 eV
energy without entropy = -412.58933803 energy(sigma->0) = -412.58916034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) :-0.1509102E+00 (-0.5450203E-03)
number of electron 674.0000010 magnetization 1.0180696
augmentation part 200.1557600 magnetization 0.9925956
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.673389 electrons x Angstroem
Tr[quadrupol] -14427.571251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013266 eV
added-field ion interaction -51.874851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18004E+00 rms(broyden)= 0.18004E+00
rms(prec ) = 0.21410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
22.0513 2.6141 2.6141 2.3538 2.3538 1.6744 1.4637 1.4637 1.0987 1.0987
0.7978 0.7978 0.6885 0.6885 0.5170 0.5170 0.5497 0.5497 0.5284 0.5284
0.3935 0.1254 0.3164 0.3164 0.3028 0.2854 0.2554 0.2473 0.2384 0.2001
0.1961 0.1758 0.1864 0.1700 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.76417570
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403235.45941510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32037534
PAW double counting = 63205.92327185 -61584.16844776
entropy T*S EENTRO = -0.00101341
eigenvalues EBANDS = -2237.71455528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73998173 eV
energy without entropy = -412.73896832 energy(sigma->0) = -412.73964393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.8465005E-01 (-0.3767508E-03)
number of electron 674.0000010 magnetization 0.7091453
augmentation part 200.1661157 magnetization 0.7586331
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.650842 electrons x Angstroem
Tr[quadrupol] -14427.367315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012393 eV
added-field ion interaction -48.196044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16219E+00 rms(broyden)= 0.16219E+00
rms(prec ) = 0.19635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
22.5919 2.5357 2.5357 2.4992 2.4992 1.6187 1.5043 1.5043 1.0816 1.0816
0.8364 0.8364 0.7761 0.7761 0.5172 0.5172 0.5613 0.5613 0.5170 0.5170
0.5115 0.1254 0.3403 0.3132 0.3132 0.2881 0.2881 0.2559 0.2383 0.2429
0.2001 0.1961 0.1758 0.1663 0.1699 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.44385640
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403223.82219404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16058320
PAW double counting = 63210.42671448 -61588.76910561
entropy T*S EENTRO = -0.00064954
eigenvalues EBANDS = -2252.85946360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82463179 eV
energy without entropy = -412.82398224 energy(sigma->0) = -412.82441527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) :-0.7716615E-01 (-0.6180527E-03)
number of electron 674.0000010 magnetization 1.0190024
augmentation part 200.1834278 magnetization 1.1399163
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.611510 electrons x Angstroem
Tr[quadrupol] -14426.946594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010940 eV
added-field ion interaction -41.634412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13198E+00 rms(broyden)= 0.13197E+00
rms(prec ) = 0.16078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
22.6339 2.7093 2.7093 2.5286 2.5286 1.6498 1.4753 1.4753 1.1861 1.1861
0.9535 0.9535 0.7875 0.7875 0.5172 0.5172 0.6039 0.5855 0.5855 0.5455
0.5455 0.1254 0.3566 0.3566 0.3052 0.3052 0.2942 0.2736 0.2483 0.2381
0.2402 0.2001 0.1961 0.1758 0.1699 0.1677 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.00694097
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403202.78872129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96110146
PAW double counting = 63220.79245659 -61599.28735785
entropy T*S EENTRO = -0.00078130
eigenvalues EBANDS = -2280.18106344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90179794 eV
energy without entropy = -412.90101664 energy(sigma->0) = -412.90153750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12123
total energy-change (2. order) :-0.1150133E+00 (-0.1061743E-02)
number of electron 674.0000010 magnetization 1.5848448
augmentation part 200.1992058 magnetization 1.6254157
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.535464 electrons x Angstroem
Tr[quadrupol] -14425.934139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008388 eV
added-field ion interaction -33.261595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94366E-01 rms(broyden)= 0.94365E-01
rms(prec ) = 0.11437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
22.4015 2.7956 2.7956 2.5241 2.5241 1.9950 1.4925 1.4925 1.1901 1.1901
0.9721 0.9721 0.7897 0.7897 0.5172 0.5172 0.6228 0.6126 0.6126 0.5386
0.5386 0.3817 0.3817 0.1254 0.3139 0.3139 0.2967 0.2822 0.2732 0.2474
0.2378 0.2432 0.2001 0.1961 0.1758 0.1699 0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.38230924
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403169.35531724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69839611
PAW double counting = 63235.64089760 -61614.24246523
entropy T*S EENTRO = -0.00163704
eigenvalues EBANDS = -2321.73462164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01681128 eV
energy without entropy = -413.01517424 energy(sigma->0) = -413.01626560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11888
total energy-change (2. order) :-0.7025363E-01 (-0.8937873E-03)
number of electron 674.0000010 magnetization 1.8164536
augmentation part 200.2122697 magnetization 1.7054103
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.453623 electrons x Angstroem
Tr[quadrupol] -14424.709688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006020 eV
added-field ion interaction -26.824396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72020E-01 rms(broyden)= 0.72018E-01
rms(prec ) = 0.81737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
22.2366 2.9451 2.9451 2.5050 2.5050 2.3766 1.5550 1.5550 1.1909 1.1909
0.9477 0.9477 0.7911 0.7911 0.5172 0.5172 0.6257 0.6257 0.6224 0.6224
0.5639 0.5639 0.4060 0.1254 0.3484 0.3126 0.3126 0.2910 0.2910 0.2696
0.2463 0.2371 0.2405 0.2001 0.1961 0.1758 0.1699 0.1677 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.82187635
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403136.66634235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51361257
PAW double counting = 63245.07757943 -61623.69748387
entropy T*S EENTRO = -0.00179650
eigenvalues EBANDS = -2360.73013746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08706491 eV
energy without entropy = -413.08526840 energy(sigma->0) = -413.08646607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12302
total energy-change (2. order) :-0.9592224E-01 (-0.1133779E-02)
number of electron 674.0000010 magnetization 1.6299223
augmentation part 200.2308702 magnetization 1.3901213
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.353688 electrons x Angstroem
Tr[quadrupol] -14423.117876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003660 eV
added-field ion interaction -19.859608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57176E-01 rms(broyden)= 0.57173E-01
rms(prec ) = 0.59327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
22.0306 3.4775 3.4775 2.5089 2.5089 2.6022 1.5513 1.5513 1.3188 1.3188
0.9582 0.9582 0.7920 0.7920 0.8147 0.8147 0.5172 0.5172 0.6442 0.6442
0.5314 0.5314 0.5195 0.3798 0.1254 0.3468 0.3089 0.3089 0.2983 0.2903
0.2646 0.2452 0.2373 0.2418 0.2001 0.1961 0.1758 0.1699 0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.78902515
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403095.97424410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29958959
PAW double counting = 63248.20224221 -61626.78921463
entropy T*S EENTRO = -0.00122956
eigenvalues EBANDS = -2408.30478274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18298715 eV
energy without entropy = -413.18175759 energy(sigma->0) = -413.18257729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12689
total energy-change (2. order) :-0.1168135E+00 (-0.1484706E-02)
number of electron 674.0000010 magnetization 1.1538937
augmentation part 200.2533559 magnetization 0.8655290
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.247587 electrons x Angstroem
Tr[quadrupol] -14421.299753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001793 eV
added-field ion interaction -12.424612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62803E-01 rms(broyden)= 0.62798E-01
rms(prec ) = 0.68073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
21.9138 5.7754 2.5226 2.5226 2.6238 2.6238 2.0674 1.3752 1.3752 1.3891
0.9484 0.9484 0.7919 0.7919 0.8665 0.8665 0.6693 0.6693 0.5172 0.5172
0.5363 0.5363 0.5484 0.3941 0.1254 0.3504 0.3294 0.3058 0.3058 0.2943
0.2795 0.2622 0.2448 0.2373 0.2420 0.2001 0.1961 0.1758 0.1699 0.1676
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.22588753
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403049.73630447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06341174
PAW double counting = 63255.26395979 -61633.86716234
entropy T*S EENTRO = -0.00092297
eigenvalues EBANDS = -2461.84429689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29980069 eV
energy without entropy = -413.29887772 energy(sigma->0) = -413.29949303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11978
total energy-change (2. order) :-0.1058243E+00 (-0.9434274E-03)
number of electron 674.0000010 magnetization 0.7884648
augmentation part 200.2663641 magnetization 0.5545975
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.181417 electrons x Angstroem
Tr[quadrupol] -14420.029343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000963 eV
added-field ion interaction -8.021450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65269E-01 rms(broyden)= 0.65267E-01
rms(prec ) = 0.75729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
22.0682 6.9748 2.5273 2.5273 2.5457 2.5457 2.4260 1.4194 1.4194 1.1779
0.9319 0.9319 0.7938 0.7938 0.8262 0.8262 0.7839 0.7839 0.5172 0.5172
0.5486 0.5486 0.5406 0.5406 0.3845 0.1254 0.3538 0.3110 0.3110 0.2963
0.2875 0.1961 0.2001 0.2712 0.2577 0.2443 0.2418 0.2371 0.1758 0.1699
0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62987937
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403017.86978798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88289146
PAW double counting = 63267.14484595 -61645.82650390
entropy T*S EENTRO = -0.00156477
eigenvalues EBANDS = -2497.96101203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40562499 eV
energy without entropy = -413.40406022 energy(sigma->0) = -413.40510340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.5127877E-01 (-0.2324790E-03)
number of electron 674.0000010 magnetization 0.3508829
augmentation part 200.2666983 magnetization 0.2002889
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.181675 electrons x Angstroem
Tr[quadrupol] -14419.916706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction -7.490811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50700E-01 rms(broyden)= 0.50700E-01
rms(prec ) = 0.58523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
22.3258 7.9694 2.5285 2.5285 2.6267 2.6267 2.5235 1.4812 1.4812 1.0743
1.0743 0.9332 0.9332 0.9301 0.9301 0.7947 0.7947 0.5172 0.5172 0.6168
0.6168 0.5990 0.5454 0.5454 0.4031 0.1254 0.3685 0.3379 0.3095 0.3095
0.2993 0.2906 0.1961 0.2001 0.2670 0.2490 0.2371 0.2427 0.2427 0.1758
0.1699 0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.16051624
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403014.34352901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82709078
PAW double counting = 63271.09021484 -61649.80889380
entropy T*S EENTRO = -0.00199258
eigenvalues EBANDS = -2501.97593715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45690376 eV
energy without entropy = -413.45491118 energy(sigma->0) = -413.45623957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11569
total energy-change (2. order) :-0.6682652E-01 (-0.4755458E-03)
number of electron 674.0000010 magnetization 0.1323094
augmentation part 200.2655512 magnetization 0.0856746
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.188936 electrons x Angstroem
Tr[quadrupol] -14419.840652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001044 eV
added-field ion interaction -7.226452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34415E-01 rms(broyden)= 0.34414E-01
rms(prec ) = 0.38314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
22.5343 8.4846 2.5260 2.5260 2.7408 2.7408 2.6628 1.5270 1.5270 1.2821
1.2821 0.9399 0.9399 0.9612 0.9612 0.7942 0.7942 0.5172 0.5172 0.6508
0.6508 0.5450 0.5450 0.5707 0.5707 0.3951 0.1254 0.3518 0.3328 0.3087
0.3087 0.2941 0.2874 0.1961 0.2001 0.2656 0.2468 0.2369 0.2421 0.2421
0.1758 0.1699 0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42479587
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403012.28469259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76527338
PAW double counting = 63274.46504655 -61653.21221426
entropy T*S EENTRO = -0.00208088
eigenvalues EBANDS = -2504.27548529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52373029 eV
energy without entropy = -413.52164941 energy(sigma->0) = -413.52303666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.3916371E-01 (-0.2890906E-03)
number of electron 674.0000010 magnetization -0.0194153
augmentation part 200.2603263 magnetization -0.0172058
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.205964 electrons x Angstroem
Tr[quadrupol] -14419.863475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction -7.877768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27417E-01 rms(broyden)= 0.27417E-01
rms(prec ) = 0.31392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
22.9139 7.8493 2.8982 2.4399 2.4399 2.0964 2.0964 1.5237 1.5237 0.9530
0.9530 1.0348 0.8204 0.8204 0.6304 0.6304 0.6397 0.6397 0.5001 0.5001
0.5376 0.4879 0.3792 0.3792 0.1344 0.3221 0.2993 0.2993 0.2992 0.1756
0.1657 0.1677 0.1700 0.1980 0.1984 0.2646 0.2365 0.2463 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77328311
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403014.84750459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74861168
PAW double counting = 63274.87774591 -61653.61596169
entropy T*S EENTRO = -0.00206020
eigenvalues EBANDS = -2501.09263514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56289399 eV
energy without entropy = -413.56083379 energy(sigma->0) = -413.56220726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12087
total energy-change (2. order) :-0.5436777E-04 (-0.3894632E-03)
number of electron 674.0000010 magnetization 0.0347771
augmentation part 200.2439268 magnetization 0.0770895
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.252409 electrons x Angstroem
Tr[quadrupol] -14420.317432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001864 eV
added-field ion interaction -10.407300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12544E-01 rms(broyden)= 0.12538E-01
rms(prec ) = 0.13295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
22.5475 9.5185 2.4412 2.4412 2.9423 2.2211 2.2211 1.5149 1.5149 1.3947
0.9470 0.9470 0.8070 0.8070 0.7256 0.7256 0.6355 0.5809 0.5809 0.5513
0.5151 0.5151 0.4120 0.3720 0.1402 0.3425 0.1755 0.1657 0.1678 0.1700
0.1981 0.1981 0.3151 0.2992 0.2992 0.2894 0.2648 0.2467 0.2365 0.2420
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.24312910
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403030.20061697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82175377
PAW double counting = 63267.16954952 -61645.79579155
entropy T*S EENTRO = -0.00182814
eigenvalues EBANDS = -2483.39477102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56294836 eV
energy without entropy = -413.56112022 energy(sigma->0) = -413.56233898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.4855551E-01 (-0.1555525E-03)
number of electron 674.0000010 magnetization -0.0302434
augmentation part 200.2382401 magnetization -0.0111920
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.251960 electrons x Angstroem
Tr[quadrupol] -14420.138821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001857 eV
added-field ion interaction -10.388780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95011E-02 rms(broyden)= 0.95004E-02
rms(prec ) = 0.10357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
22.5973 10.5545 2.9878 2.4419 2.4419 2.3783 2.3783 1.5447 1.5447 1.5012
0.9515 0.9515 0.8313 0.8313 0.7420 0.7420 0.5831 0.5831 0.6184 0.6184
0.4899 0.4899 0.5210 0.1275 0.4009 0.3542 0.3542 0.1757 0.1658 0.1677
0.1700 0.1971 0.1993 0.3058 0.3058 0.2934 0.2934 0.2650 0.2463 0.2419
0.2419 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.26165558
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403028.03024278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77942934
PAW double counting = 63267.66026699 -61646.26615295
entropy T*S EENTRO = -0.00194456
eigenvalues EBANDS = -2485.61014240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61150387 eV
energy without entropy = -413.60955931 energy(sigma->0) = -413.61085568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.3890288E-01 (-0.5971576E-04)
number of electron 674.0000010 magnetization -0.0710324
augmentation part 200.2380902 magnetization -0.0478986
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.257039 electrons x Angstroem
Tr[quadrupol] -14420.056246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001933 eV
added-field ion interaction -11.365080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85404E-02 rms(broyden)= 0.85400E-02
rms(prec ) = 0.99260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
22.6091 11.1043 3.0118 2.4298 2.4298 2.4292 2.4292 1.6172 1.5609 1.5609
0.9537 0.9537 0.8598 0.8598 0.7507 0.7507 0.6772 0.6772 0.5810 0.5810
0.5091 0.5091 0.5067 0.4435 0.1331 0.3600 0.3600 0.1756 0.1657 0.1679
0.1700 0.1981 0.1981 0.3251 0.3105 0.2945 0.2945 0.2742 0.2647 0.2362
0.2463 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.28527950
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403027.54925262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74020942
PAW double counting = 63265.44083649 -61644.04191569
entropy T*S EENTRO = -0.00193769
eigenvalues EBANDS = -2485.11925308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65040675 eV
energy without entropy = -413.64846905 energy(sigma->0) = -413.64976085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) :-0.2931961E-01 (-0.2552178E-04)
number of electron 674.0000010 magnetization -0.0326560
augmentation part 200.2404406 magnetization -0.0063083
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.265247 electrons x Angstroem
Tr[quadrupol] -14420.073840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002058 eV
added-field ion interaction -11.728013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94299E-02 rms(broyden)= 0.94296E-02
rms(prec ) = 0.11918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
22.3716 11.6188 2.4449 2.4449 2.9583 2.4652 2.4652 2.0118 1.5323 1.5323
0.9605 0.9605 0.9199 0.9199 0.7570 0.7570 0.7620 0.6507 0.6507 0.5416
0.5416 0.5405 0.5405 0.5175 0.1388 0.3714 0.3714 0.3564 0.1755 0.1657
0.1679 0.1700 0.1981 0.1981 0.3123 0.3004 0.2913 0.2913 0.2643 0.2638
0.2360 0.2463 0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.92222149
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403028.05734624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71045717
PAW double counting = 63263.07502461 -61641.68005350
entropy T*S EENTRO = -0.00186665
eigenvalues EBANDS = -2484.24379015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67972636 eV
energy without entropy = -413.67785971 energy(sigma->0) = -413.67910414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) :-0.2826851E-01 (-0.2639470E-04)
number of electron 674.0000010 magnetization 0.0542111
augmentation part 200.2412084 magnetization 0.0703066
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.274030 electrons x Angstroem
Tr[quadrupol] -14420.075436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002197 eV
added-field ion interaction -12.933961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80228E-02 rms(broyden)= 0.80225E-02
rms(prec ) = 0.11041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
12.9666 12.2208 2.2377 2.2377 2.4883 2.1634 2.1634 1.6674 1.6674 1.0886
0.8940 0.8940 0.7684 0.7684 0.6275 0.6275 0.6778 0.6209 0.6209 0.5501
0.4202 0.3698 0.3698 0.1652 0.1666 0.1698 0.1785 0.1785 0.3430 0.2009
0.3086 0.3086 0.2991 0.2911 0.2659 0.2327 0.2514 0.2436 0.2436 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.71613466
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403029.27231992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68443366
PAW double counting = 63261.97945166 -61640.59075360
entropy T*S EENTRO = -0.00186639
eigenvalues EBANDS = -2481.81870186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70799487 eV
energy without entropy = -413.70612848 energy(sigma->0) = -413.70737274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.1214301E-01 (-0.1665001E-04)
number of electron 674.0000010 magnetization -0.0265991
augmentation part 200.2405039 magnetization -0.0292141
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.280514 electrons x Angstroem
Tr[quadrupol] -14420.102131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002302 eV
added-field ion interaction -14.076979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54889E-02 rms(broyden)= 0.54885E-02
rms(prec ) = 0.58441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
13.4602 12.0241 2.2900 2.2900 2.6439 2.4287 2.0253 1.6280 1.6280 1.2800
0.7864 0.7864 0.8467 0.8467 0.7955 0.6263 0.6263 0.6168 0.6168 0.5805
0.5254 0.1288 0.3962 0.3692 0.3692 0.1756 0.1700 0.1673 0.1658 0.2007
0.3252 0.3053 0.3053 0.2901 0.2901 0.2662 0.2321 0.2486 0.2486 0.2410
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.57301131
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403031.25724012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67932859
PAW double counting = 63262.09950573 -61640.71641205
entropy T*S EENTRO = -0.00187779
eigenvalues EBANDS = -2478.69208047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72013788 eV
energy without entropy = -413.71826008 energy(sigma->0) = -413.71951195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9640
total energy-change (2. order) :-0.5086352E-02 (-0.6968057E-05)
number of electron 674.0000010 magnetization -0.0456237
augmentation part 200.2397442 magnetization -0.0346954
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.289835 electrons x Angstroem
Tr[quadrupol] -14420.212161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002458 eV
added-field ion interaction -14.544715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29555E-02 rms(broyden)= 0.29551E-02
rms(prec ) = 0.32886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
13.4009 12.2928 3.0375 2.3298 2.3298 2.3194 1.9688 1.6277 1.6277 1.5497
0.8493 0.8493 0.8355 0.8224 0.8224 0.6606 0.6606 0.6378 0.6378 0.5806
0.5216 0.4292 0.1314 0.3743 0.3743 0.1658 0.1673 0.1699 0.1757 0.2018
0.3469 0.3250 0.3065 0.3065 0.2951 0.2883 0.2665 0.2318 0.2485 0.2485
0.2423 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.10512014
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403033.83074318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67952431
PAW double counting = 63260.75095016 -61639.36910436
entropy T*S EENTRO = -0.00189793
eigenvalues EBANDS = -2475.65470029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72522423 eV
energy without entropy = -413.72332629 energy(sigma->0) = -413.72459158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8173
total energy-change (2. order) :-0.1739048E-02 (-0.4198246E-05)
number of electron 674.0000010 magnetization -0.0241049
augmentation part 200.2395846 magnetization -0.0103936
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.297129 electrons x Angstroem
Tr[quadrupol] -14420.073177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002583 eV
added-field ion interaction -19.343392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34262E-02 rms(broyden)= 0.34259E-02
rms(prec ) = 0.36413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
12.9339 12.9339 3.4919 2.2798 2.2798 2.0649 2.0649 1.6671 1.6671 1.7013
0.7961 0.7961 0.9271 0.8243 0.8243 0.6530 0.6530 0.6427 0.6427 0.5886
0.5886 0.5792 0.4295 0.1345 0.3723 0.3723 0.3382 0.1757 0.1700 0.1671
0.1658 0.2019 0.3175 0.3035 0.3035 0.2865 0.2821 0.2656 0.2297 0.2481
0.2481 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.30631777
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403035.80646110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68178310
PAW double counting = 63260.20784222 -61638.82810437
entropy T*S EENTRO = -0.00189211
eigenvalues EBANDS = -2468.88207570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72696328 eV
energy without entropy = -413.72507116 energy(sigma->0) = -413.72633257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7469
total energy-change (2. order) :-0.1031260E-02 (-0.2595842E-05)
number of electron 674.0000010 magnetization -0.0115571
augmentation part 200.2396665 magnetization -0.0021419
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.300508 electrons x Angstroem
Tr[quadrupol] -14420.240667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002642 eV
added-field ion interaction -16.873549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21547E-02 rms(broyden)= 0.21544E-02
rms(prec ) = 0.24256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
13.2856 12.7890 4.2449 2.2668 2.2668 2.1375 1.8955 1.8955 1.6535 1.6535
1.3633 0.8103 0.8103 0.8128 0.8128 0.6941 0.6941 0.7736 0.6265 0.6265
0.5989 0.5338 0.4879 0.1340 0.3847 0.3704 0.3704 0.1658 0.1671 0.1700
0.1756 0.2010 0.3281 0.3044 0.3044 0.2919 0.2919 0.2700 0.2657 0.2297
0.2475 0.2475 0.2403 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.77610143
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403036.62512148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68216639
PAW double counting = 63260.22470791 -61638.84588816
entropy T*S EENTRO = -0.00188441
eigenvalues EBANDS = -2470.53370315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72799454 eV
energy without entropy = -413.72611013 energy(sigma->0) = -413.72736640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7470
total energy-change (2. order) :-0.1197171E-02 (-0.2700186E-05)
number of electron 674.0000010 magnetization 0.0032086
augmentation part 200.2397666 magnetization 0.0093999
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.303235 electrons x Angstroem
Tr[quadrupol] -14420.313174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002690 eV
added-field ion interaction -16.121902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16384E-02 rms(broyden)= 0.16381E-02
rms(prec ) = 0.18624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
11.1021 11.1021 3.4614 2.5472 2.0389 2.0389 1.9215 1.6200 1.2654 0.8728
0.8728 1.1368 0.9597 0.7258 0.7258 0.7268 0.7268 0.5468 0.5468 0.4896
0.4308 0.1259 0.3802 0.3802 0.1757 0.1659 0.1699 0.1673 0.3421 0.3211
0.3168 0.2939 0.2939 0.2711 0.2674 0.2350 0.2479 0.2479 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.52770001
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403037.27310349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68166396
PAW double counting = 63260.16036440 -61638.78043062
entropy T*S EENTRO = -0.00188518
eigenvalues EBANDS = -2470.63912771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72919171 eV
energy without entropy = -413.72730652 energy(sigma->0) = -413.72856331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6830
total energy-change (2. order) :-0.4989138E-03 (-0.1246956E-05)
number of electron 674.0000010 magnetization 0.0071795
augmentation part 200.2394771 magnetization 0.0092118
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.304416 electrons x Angstroem
Tr[quadrupol] -14420.282977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002711 eV
added-field ion interaction -17.092955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10736E-02 rms(broyden)= 0.10730E-02
rms(prec ) = 0.11640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
11.1278 11.1278 3.5248 2.5681 2.0371 2.0371 1.9180 1.6197 0.9366 0.9366
1.1994 1.1019 1.1019 0.7662 0.7662 0.7143 0.7143 0.5825 0.5825 0.5393
0.5158 0.1132 0.3902 0.3836 0.3662 0.1757 0.1699 0.1659 0.1672 0.3329
0.3180 0.3028 0.2923 0.2874 0.2711 0.2604 0.2351 0.2474 0.2474 0.2408
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.55662613
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403037.69206351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68229217
PAW double counting = 63260.18287595 -61638.80018409
entropy T*S EENTRO = -0.00190235
eigenvalues EBANDS = -2469.25296185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72969062 eV
energy without entropy = -413.72778827 energy(sigma->0) = -413.72905650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6477
total energy-change (2. order) :-0.3362483E-03 (-0.6084068E-06)
number of electron 674.0000010 magnetization 0.0032235
augmentation part 200.2395159 magnetization 0.0032653
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.305571 electrons x Angstroem
Tr[quadrupol] -14420.250070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002732 eV
added-field ion interaction -18.069559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91390E-03 rms(broyden)= 0.91331E-03
rms(prec ) = 0.10089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
11.3941 10.8641 3.7996 2.5488 2.0256 2.0256 1.9742 1.9742 1.3882 1.2468
0.9254 0.9254 0.8984 0.8984 0.7230 0.7230 0.7422 0.7422 0.5800 0.5800
0.5214 0.1154 0.3940 0.3846 0.3691 0.1756 0.1700 0.1660 0.1672 0.3332
0.3200 0.2209 0.3030 0.2918 0.2881 0.2747 0.2706 0.2362 0.2477 0.2477
0.2477 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.58000191
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403037.99683324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68227130
PAW double counting = 63260.12250155 -61638.73911022
entropy T*S EENTRO = -0.00190747
eigenvalues EBANDS = -2467.97257762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73002687 eV
energy without entropy = -413.72811940 energy(sigma->0) = -413.72939105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5557
total energy-change (2. order) :-0.3519663E-03 (-0.6612092E-06)
number of electron 674.0000010 magnetization 0.0041362
augmentation part 200.2395038 magnetization 0.0043677
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.307360 electrons x Angstroem
Tr[quadrupol] -14420.175910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002764 eV
added-field ion interaction -20.009439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65568E-03 rms(broyden)= 0.65487E-03
rms(prec ) = 0.90694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
11.5450 10.6909 4.1449 2.0180 2.0180 2.5290 2.2074 2.2074 1.4577 1.3408
0.9060 0.9060 0.9379 0.8623 0.8623 0.7179 0.7179 0.7853 0.7006 0.5633
0.5633 0.4517 0.1113 0.3986 0.3851 0.3695 0.1757 0.1700 0.1657 0.1673
0.3328 0.2045 0.3185 0.3029 0.2923 0.2877 0.2703 0.2683 0.2345 0.2476
0.2476 0.2447 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.64008949
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403038.42262716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68240849
PAW double counting = 63260.13161767 -61638.74796979
entropy T*S EENTRO = -0.00190665
eigenvalues EBANDS = -2465.60761782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73037884 eV
energy without entropy = -413.72847219 energy(sigma->0) = -413.72974329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5871
total energy-change (2. order) :-0.1478392E-03 (-0.3504320E-06)
number of electron 674.0000010 magnetization 0.0074726
augmentation part 200.2395587 magnetization 0.0072105
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.306281 electrons x Angstroem
Tr[quadrupol] -14420.840024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002744 eV
added-field ion interaction -7.145543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16268E-02 rms(broyden)= 0.16264E-02
rms(prec ) = 0.23687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
11.4159 11.4159 4.2265 2.4814 2.4814 1.9592 1.9592 2.1912 1.5146 1.3272
0.9493 0.9493 1.0198 1.0198 0.9574 0.8017 0.7804 0.6313 0.6313 0.0346
0.5706 0.5348 0.5348 0.4818 0.4019 0.3858 0.3625 0.1755 0.1700 0.1659
0.1673 0.2025 0.3322 0.3173 0.2996 0.2926 0.2861 0.2707 0.2667 0.2345
0.2470 0.2470 0.2447 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50400477
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403038.75008494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68282499
PAW double counting = 63260.10151440 -61638.71800252
entropy T*S EENTRO = -0.00189832
eigenvalues EBANDS = -2478.14451198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73052668 eV
energy without entropy = -413.72862836 energy(sigma->0) = -413.72989390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.4518259E-04 (-0.9255910E-07)
number of electron 674.0000010 magnetization 0.0047081
augmentation part 200.2395329 magnetization 0.0033881
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.305563 electrons x Angstroem
Tr[quadrupol] -14421.162398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002732 eV
added-field ion interaction -0.746968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12582E-02 rms(broyden)= 0.12578E-02
rms(prec ) = 0.18765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
10.9051 8.4246 3.8618 2.5312 2.5312 1.6070 1.6070 1.8492 1.5118 1.2873
1.0306 0.7734 0.7734 0.8664 0.8118 0.8118 0.6318 0.6318 0.6407 0.0389
0.4843 0.4557 0.4557 0.3952 0.3789 0.1702 0.1658 0.1674 0.2031 0.3396
0.3201 0.3058 0.2894 0.2894 0.2661 0.2620 0.2383 0.2410 0.2473 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90259288
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403038.72625312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68277645
PAW double counting = 63260.11726130 -61638.73313616
entropy T*S EENTRO = -0.00190135
eigenvalues EBANDS = -2484.56753878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73057186 eV
energy without entropy = -413.72867050 energy(sigma->0) = -413.72993807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.4904808E-04 (-0.3426915E-07)
number of electron 674.0000010 magnetization -0.0032336
augmentation part 200.2395028 magnetization -0.0039894
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.306010 electrons x Angstroem
Tr[quadrupol] -14421.303962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002740 eV
added-field ion interaction 1.991008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29574E-03 rms(broyden)= 0.29389E-03
rms(prec ) = 0.40372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
10.9667 8.9114 4.2839 2.8638 2.4626 1.5778 1.5778 1.7316 1.7316 1.2928
1.2928 0.7730 0.7730 0.8308 0.8308 0.8231 0.6958 0.6958 0.5849 0.5849
0.0292 0.4783 0.4412 0.3979 0.3804 0.1702 0.1656 0.1675 0.2034 0.3443
0.3211 0.3211 0.3053 0.2886 0.2886 0.2656 0.2628 0.2377 0.2407 0.2473
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64056056
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403038.75449455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68270920
PAW double counting = 63260.10779820 -61638.72374503
entropy T*S EENTRO = -0.00190405
eigenvalues EBANDS = -2487.27717216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73062091 eV
energy without entropy = -413.72871686 energy(sigma->0) = -413.72998622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5921
total energy-change (2. order) :-0.1464764E-03 (-0.2714191E-06)
number of electron 674.0000010 magnetization -0.0040178
augmentation part 200.2395382 magnetization -0.0031146
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.307850 electrons x Angstroem
Tr[quadrupol] -14421.363504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002773 eV
added-field ion interaction 2.921492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14379E-02 rms(broyden)= 0.14375E-02
rms(prec ) = 0.21042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
10.5060 10.2929 4.5527 2.8924 2.3714 1.5402 1.5402 1.7354 1.7354 1.3991
1.2364 0.8654 0.8654 0.8352 0.7841 0.7841 0.6842 0.6842 0.6614 0.0157
0.5989 0.5408 0.4670 0.3982 0.3982 0.3824 0.1703 0.1656 0.1675 0.2011
0.3441 0.3215 0.3051 0.2946 0.2946 0.2798 0.2658 0.2559 0.2473 0.2366
0.2395 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57101178
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403038.93430801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68254975
PAW double counting = 63259.99891466 -61638.61548195
entropy T*S EENTRO = -0.00190651
eigenvalues EBANDS = -2488.02717401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73076738 eV
energy without entropy = -413.72886087 energy(sigma->0) = -413.73013188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2753
total energy-change (2. order) :-0.2386574E-04 (-0.2165640E-07)
number of electron 674.0000010 magnetization -0.0016393
augmentation part 200.2395401 magnetization -0.0006015
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.308150 electrons x Angstroem
Tr[quadrupol] -14421.368336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002778 eV
added-field ion interaction 2.924340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11329E-02 rms(broyden)= 0.11325E-02
rms(prec ) = 0.16566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
10.4826 10.2496 4.6851 2.9254 2.3312 1.8673 1.8673 1.5364 1.5364 1.4405
1.2219 0.9037 0.9037 0.7894 0.7894 0.8386 0.7915 0.6792 0.6792 0.6042
0.5963 0.0189 0.4902 0.4424 0.3990 0.3718 0.3718 0.1703 0.1657 0.1674
0.3369 0.2090 0.2090 0.3219 0.3050 0.2903 0.2903 0.2660 0.2649 0.2476
0.2476 0.2393 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57385488
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403039.01586158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68265072
PAW double counting = 63259.99853060 -61638.61517274
entropy T*S EENTRO = -0.00190434
eigenvalues EBANDS = -2487.94851573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73079125 eV
energy without entropy = -413.72888691 energy(sigma->0) = -413.73015647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2633
total energy-change (2. order) :-0.3114146E-04 (-0.1404115E-07)
number of electron 674.0000010 magnetization -0.0034879
augmentation part 200.2395025 magnetization -0.0029794
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.308503 electrons x Angstroem
Tr[quadrupol] -14421.324327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002784 eV
added-field ion interaction 2.007224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10519E-02 rms(broyden)= 0.10514E-02
rms(prec ) = 0.15491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
11.6224 11.6224 4.6006 2.9310 2.3015 2.0132 2.0132 1.3900 1.3900 1.4323
1.2219 0.8933 0.8933 0.9253 0.8108 0.8108 0.8268 0.6946 0.6946 0.0190
0.6084 0.6084 0.5406 0.4922 0.4311 0.4021 0.3821 0.1642 0.1702 0.1671
0.1684 0.2122 0.3431 0.3363 0.3220 0.3048 0.2904 0.2904 0.2671 0.2653
0.2474 0.2474 0.2384 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65673216
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403039.06926576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68281436
PAW double counting = 63260.02593297 -61638.64258955
entropy T*S EENTRO = -0.00190640
eigenvalues EBANDS = -2486.97816709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73082239 eV
energy without entropy = -413.72891599 energy(sigma->0) = -413.73018692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.3043229E-04 (-0.7490712E-08)
number of electron 674.0000010 magnetization -0.0015966
augmentation part 200.2395149 magnetization -0.0006741
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.308802 electrons x Angstroem
Tr[quadrupol] -14421.328019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002790 eV
added-field ion interaction 2.009175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71180E-03 rms(broyden)= 0.71108E-03
rms(prec ) = 0.10355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
11.0359 10.8302 3.9613 3.0495 2.4811 1.8501 1.8501 1.3458 1.3458 1.0114
0.9211 0.9211 0.6159 0.6159 0.0124 0.7878 0.7878 0.7497 0.6654 0.6654
0.5833 0.4856 0.4693 0.4002 0.1653 0.1676 0.1759 0.3559 0.2147 0.3328
0.3172 0.3037 0.3037 0.3049 0.2832 0.2689 0.2551 0.2492 0.2406 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65867762
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403039.11979837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68283789
PAW double counting = 63260.00972295 -61638.62651348
entropy T*S EENTRO = -0.00190413
eigenvalues EBANDS = -2486.92950224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73085282 eV
energy without entropy = -413.72894870 energy(sigma->0) = -413.73021811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2748
total energy-change (2. order) :-0.2139648E-04 (-0.2025067E-07)
number of electron 674.0000010 magnetization -0.0014021
augmentation part 200.2394949 magnetization -0.0009971
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.309133 electrons x Angstroem
Tr[quadrupol] -14421.283909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002796 eV
added-field ion interaction 1.088987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42433E-03 rms(broyden)= 0.42312E-03
rms(prec ) = 0.62042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
11.0242 11.0242 4.0177 3.1540 2.5705 1.8834 1.8834 1.3353 1.3353 0.9935
0.9935 1.0105 0.6262 0.6262 0.0121 0.7930 0.7930 0.7504 0.6854 0.6854
0.5615 0.5615 0.4975 0.4074 0.1650 0.1676 0.1740 0.3669 0.3552 0.3146
0.3146 0.3253 0.3040 0.2206 0.2827 0.2730 0.2524 0.2524 0.2403 0.2445
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73848332
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403039.16131250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68291086
PAW double counting = 63260.01009011 -61638.62684781
entropy T*S EENTRO = -0.00190549
eigenvalues EBANDS = -2485.96791964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73087422 eV
energy without entropy = -413.72896873 energy(sigma->0) = -413.73023906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) :-0.1479719E-04 (-0.2448270E-07)
number of electron 674.0000010 magnetization 0.0000427
augmentation part 200.2394955 magnetization 0.0003716
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.309463 electrons x Angstroem
Tr[quadrupol] -14421.240204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002802 eV
added-field ion interaction 0.166822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24513E-03 rms(broyden)= 0.24304E-03
rms(prec ) = 0.34457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
11.0915 11.0915 4.2700 3.1557 2.8119 1.8721 1.8721 1.4367 1.4367 1.1156
1.1156 1.0065 0.6121 0.6121 0.8426 0.8426 0.0130 0.7814 0.7245 0.6957
0.5879 0.5879 0.4929 0.4079 0.3943 0.1648 0.1675 0.1793 0.1743 0.3566
0.3356 0.3117 0.3117 0.3244 0.3042 0.2828 0.2748 0.2337 0.2570 0.2486
0.2447 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81631298
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403039.20677750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68296084
PAW double counting = 63259.99572504 -61638.61250943
entropy T*S EENTRO = -0.00190456
eigenvalues EBANDS = -2485.00032331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73088902 eV
energy without entropy = -413.72898446 energy(sigma->0) = -413.73025416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.1020668E-04 (-0.3214148E-07)
number of electron 674.0000010 magnetization 0.0003813
augmentation part 200.2394876 magnetization 0.0003922
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.309786 electrons x Angstroem
Tr[quadrupol] -14421.196130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002808 eV
added-field ion interaction -0.757293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87059E-04 rms(broyden)= 0.80972E-04
rms(prec ) = 0.90516E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
11.1051 11.1051 4.6777 3.2838 2.7884 1.9623 1.9623 1.5250 1.5250 1.1926
1.1926 1.0145 0.8923 0.6009 0.6009 0.8308 0.8077 0.0157 0.7082 0.6979
0.5878 0.5878 0.4898 0.4298 0.4298 0.1649 0.1677 0.1745 0.1745 0.3725
0.2037 0.3515 0.3175 0.3175 0.3250 0.3020 0.2897 0.2824 0.2633 0.2556
0.2481 0.2440 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89219209
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403039.24960207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68303279
PAW double counting = 63259.98394255 -61638.60069023
entropy T*S EENTRO = -0.00190451
eigenvalues EBANDS = -2484.03349678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73089922 eV
energy without entropy = -413.72899472 energy(sigma->0) = -413.73026439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2461
total energy-change (2. order) :-0.5908398E-05 (-0.7605213E-08)
number of electron 674.0000010 magnetization 0.0003813
augmentation part 200.2394876 magnetization 0.0003922
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.310009 electrons x Angstroem
Tr[quadrupol] -14421.150442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002812 eV
added-field ion interaction -1.682793 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96668803
Ewald energy TEWEN = 353077.64499361
-Hartree energ DENC = -403039.26485192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68302394
PAW double counting = 63259.97474830 -61638.59149146
entropy T*S EENTRO = -0.00190440
eigenvalues EBANDS = -2483.09274453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73090513 eV
energy without entropy = -413.72900073 energy(sigma->0) = -413.73027033
--------------------------------------------------------------------------------------------------------
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 -73.7593 2 -73.7482 3 -73.7545 4 -73.7580 5 -73.7624
6 -73.7619 7 -73.7596 8 -73.7651 9 -73.7621 10 -73.7493
11 -73.7565 12 -73.7449 13 -73.7586 14 -73.7497 15 -73.7648
16 -73.7569 17 -74.2688 18 -74.2838 19 -74.2694 20 -74.2723
21 -74.2635 22 -74.2826 23 -74.2736 24 -74.2926 25 -74.2765
26 -74.2702 27 -74.2716 28 -74.2675 29 -74.2816 30 -74.2734
31 -74.2727 32 -74.2853 33 -74.3029 34 -74.2679 35 -74.2999
36 -74.2751 37 -74.2618 38 -74.2591 39 -74.2689 40 -74.2675
41 -74.2789 42 -74.2761 43 -74.2763 44 -74.2761 45 -74.2690
46 -74.2751 47 -74.2911 48 -74.2626 49 -73.8018 50 -73.7288
51 -73.7840 52 -73.7531 53 -73.7881 54 -73.7411 55 -73.7756
56 -73.7624 57 -73.7518 58 -73.7615 59 -73.7547 60 -73.7732
61 -73.7735 62 -73.7829 63 -73.7497 64 -73.7601 65 -38.4781
66 -40.9017 67 -40.0483 68 -40.3422 69 -76.0480 70 -76.0956
71 -77.7264 72 -77.5702 73 -95.1770
E-fermi : -0.1063 XC(G=0): -5.1433 alpha+bet : -5.3863
Fermi energy: -0.1063173624
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2237 1.00000
2 -23.0429 1.00000
3 -20.9129 1.00000
4 -20.2484 1.00000
5 -10.5918 1.00000
6 -9.7073 1.00000
7 -9.2735 1.00000
8 -9.0280 1.00000
9 -8.3472 1.00000
10 -8.1281 1.00000
11 -7.8715 1.00000
12 -7.8688 1.00000
13 -7.8675 1.00000
14 -7.8644 1.00000
15 -7.8624 1.00000
16 -7.8591 1.00000
17 -7.7601 1.00000
18 -7.2335 1.00000
19 -7.1828 1.00000
20 -6.9388 1.00000
21 -6.9372 1.00000
22 -6.9342 1.00000
23 -6.8078 1.00000
24 -6.7945 1.00000
25 -6.7932 1.00000
26 -6.7910 1.00000
27 -6.7834 1.00000
28 -6.7808 1.00000
29 -6.7761 1.00000
30 -6.7719 1.00000
31 -6.7713 1.00000
32 -6.6197 1.00000
33 -6.3333 1.00000
34 -6.3315 1.00000
35 -6.3288 1.00000
36 -6.0450 1.00000
37 -6.0366 1.00000
38 -6.0339 1.00000
39 -6.0326 1.00000
40 -6.0286 1.00000
41 -6.0262 1.00000
42 -6.0230 1.00000
43 -6.0206 1.00000
44 -6.0189 1.00000
45 -6.0173 1.00000
46 -6.0155 1.00000
47 -6.0150 1.00000
48 -6.0140 1.00000
49 -6.0083 1.00000
50 -6.0074 1.00000
51 -5.9368 1.00000
52 -5.9258 1.00000
53 -5.9227 1.00000
54 -5.8707 1.00000
55 -5.8642 1.00000
56 -5.8625 1.00000
57 -5.8604 1.00000
58 -5.8599 1.00000
59 -5.8555 1.00000
60 -5.7475 1.00000
61 -5.6765 1.00000
62 -5.6698 1.00000
63 -5.6683 1.00000
64 -5.6654 1.00000
65 -5.6606 1.00000
66 -5.6249 1.00000
67 -5.5480 1.00000
68 -5.5421 1.00000
69 -5.5383 1.00000
70 -5.5377 1.00000
71 -5.5361 1.00000
72 -5.5338 1.00000
73 -5.3647 1.00000
74 -5.1981 1.00000
75 -5.1954 1.00000
76 -5.1932 1.00000
77 -5.1920 1.00000
78 -5.1894 1.00000
79 -5.1875 1.00000
80 -5.1130 1.00000
81 -5.1008 1.00000
82 -5.0969 1.00000
83 -5.0450 1.00000
84 -5.0421 1.00000
85 -5.0340 1.00000
86 -5.0319 1.00000
87 -5.0275 1.00000
88 -5.0228 1.00000
89 -4.9954 1.00000
90 -4.9924 1.00000
91 -4.9896 1.00000
92 -4.9861 1.00000
93 -4.9852 1.00000
94 -4.9834 1.00000
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96 -4.6114 1.00000
97 -4.5974 1.00000
98 -4.5857 1.00000
99 -4.5767 1.00000
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101 -4.5647 1.00000
102 -4.5361 1.00000
103 -4.5340 1.00000
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106 -4.5232 1.00000
107 -4.5190 1.00000
108 -4.5173 1.00000
109 -4.5147 1.00000
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111 -4.5106 1.00000
112 -4.5040 1.00000
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114 -4.3989 1.00000
115 -4.3931 1.00000
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119 -4.3760 1.00000
120 -4.2876 1.00000
121 -4.1300 1.00000
122 -4.1058 1.00000
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124 -4.0961 1.00000
125 -4.0893 1.00000
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170 -3.1970 1.00000
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188 -3.0891 1.00000
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191 -3.0817 1.00000
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194 -3.0676 1.00000
195 -3.0076 1.00000
196 -2.9716 1.00000
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200 -2.9536 1.00000
201 -2.9203 1.00000
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204 -2.8942 1.00000
205 -2.8909 1.00000
206 -2.8832 1.00000
207 -2.8439 1.00000
208 -2.8310 1.00000
209 -2.8137 1.00000
210 -2.8043 1.00000
211 -2.7891 1.00000
212 -2.7856 1.00000
213 -2.7767 1.00000
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215 -2.7622 1.00000
216 -2.6542 1.00000
217 -2.4845 1.00000
218 -2.4101 1.00000
219 -2.4036 1.00000
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224 -2.3412 1.00000
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226 -2.3340 1.00000
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233 -2.2157 1.00000
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240 -2.1181 1.00000
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242 -2.0700 1.00000
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244 -2.0378 1.00000
245 -2.0362 1.00000
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250 -1.7498 1.00000
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255 -1.6900 1.00000
256 -1.6808 1.00000
257 -1.6613 1.00000
258 -1.6569 1.00000
259 -1.6532 1.00000
260 -1.6490 1.00000
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262 -1.6417 1.00000
263 -1.6225 1.00000
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265 -1.6168 1.00000
266 -1.6148 1.00000
267 -1.6078 1.00000
268 -1.6000 1.00000
269 -1.4579 1.00000
270 -1.4450 1.00000
271 -1.4396 1.00000
272 -1.4350 1.00000
273 -1.4302 1.00000
274 -1.4269 1.00000
275 -1.3914 1.00000
276 -1.3780 1.00000
277 -1.3767 1.00000
278 -1.3738 1.00000
279 -1.3599 1.00000
280 -1.3309 1.00000
281 -1.3261 1.00000
282 -1.3251 1.00000
283 -1.3204 1.00000
284 -1.3164 1.00000
285 -1.2939 1.00000
286 -1.2862 1.00000
287 -1.2198 1.00000
288 -1.1820 1.00000
289 -1.1739 1.00000
290 -1.1674 1.00000
291 -1.1636 1.00000
292 -1.1530 1.00000
293 -1.1508 1.00000
294 -1.1414 1.00000
295 -1.0497 1.00000
296 -1.0485 1.00000
297 -1.0465 1.00000
298 -0.8720 1.00000
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| |
| 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) -37.73400
E6 (eV) : -19.9569
E8 (eV) : -17.7771
% E8 : 47.11
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 388696.32222387841.76658************ -560.21515 -169.21783 -14.75467
Hartree398929.86385398300.29414************ -324.55364 -140.61694 58.07302
E(xc) -2991.87223 -2992.47956 -3011.08758 -0.84043 -0.17658 -0.24509
Local ************************805453.62215 859.90478 314.18649 -55.27905
n-local 307.70329 306.16424 240.71329 -2.94859 1.44849 -1.02339
augment 3336.33118 3336.06614 3452.35036 0.87725 -0.55695 0.25714
Kinetic 9856.89164 9855.41120 10199.80437 23.90774 -9.70616 9.50114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59574 -39.32422 -26.65221 -0.14698 0.02080 -0.02277
-------------------------------------------------------------------------------------
Total -53.53293 -62.84248 10.72965 -4.01502 -4.61869 -3.49369
in kB -27.73311 -32.55599 5.55857 -2.08001 -2.39275 -1.80993
external pressure = -18.24 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
-----------------------------------------------------------------------------------------------
-.717E+00 0.356E+00 0.287E+04 0.705E+00 -.317E+00 -.287E+04 0.161E-01 -.414E-01 -.100E+01 -.578E-03 -.925E-04 0.116E-03
0.273E-01 -.132E+01 0.287E+04 -.161E-01 0.131E+01 -.287E+04 -.539E-02 0.100E-02 -.998E+00 -.388E-03 0.204E-03 0.383E-03
-.257E-01 -.352E+00 0.287E+04 0.405E-01 0.367E+00 -.287E+04 -.174E-01 -.199E-01 -.105E+01 -.274E-03 -.158E-03 0.510E-03
0.685E+00 -.212E+01 0.287E+04 -.683E+00 0.212E+01 -.287E+04 -.440E-02 0.168E-02 -.104E+01 0.648E-03 -.295E-03 0.258E-03
0.256E+00 0.189E+01 0.287E+04 -.270E+00 -.187E+01 -.287E+04 0.196E-01 -.234E-01 -.105E+01 0.359E-03 -.172E-03 0.183E-03
0.502E-01 0.406E+00 0.287E+04 -.515E-01 -.411E+00 -.286E+04 -.184E-02 0.376E-02 -.110E+01 0.378E-03 0.202E-03 0.523E-04
-.861E+00 0.232E+01 0.287E+04 0.856E+00 -.229E+01 -.287E+04 0.428E-02 -.339E-01 -.107E+01 -.533E-03 0.378E-03 0.333E-03
0.786E+00 -.279E+00 0.287E+04 -.781E+00 0.259E+00 -.287E+04 -.514E-02 0.231E-01 -.106E+01 0.593E-03 0.534E-04 0.443E-03
-.142E+00 -.203E+01 0.287E+04 0.128E+00 0.203E+01 -.287E+04 0.171E-01 0.132E-03 -.103E+01 0.348E-03 -.159E-03 -.185E-03
0.398E-01 -.310E+00 0.287E+04 -.614E-01 0.344E+00 -.287E+04 0.244E-01 -.340E-01 -.102E+01 0.258E-03 -.641E-03 -.552E-04
-.867E+00 -.123E+01 0.287E+04 0.852E+00 0.122E+01 -.287E+04 0.183E-01 0.372E-02 -.992E+00 -.605E-03 0.296E-03 -.174E-04
0.534E+00 -.623E+00 0.288E+04 -.544E+00 0.660E+00 -.288E+04 0.107E-01 -.433E-01 -.105E+01 0.591E-03 -.686E-03 0.269E-03
-.849E+00 0.602E+00 0.287E+04 0.853E+00 -.633E+00 -.287E+04 -.303E-02 0.325E-01 -.106E+01 -.535E-03 0.719E-03 0.130E-03
-.258E+00 0.173E+01 0.287E+04 0.266E+00 -.171E+01 -.287E+04 -.102E-01 -.134E-01 -.103E+01 -.309E-03 0.187E-03 0.543E-03
-.771E-01 0.546E+00 0.287E+04 0.836E-01 -.562E+00 -.287E+04 -.408E-02 0.156E-01 -.991E+00 -.437E-03 0.585E-03 0.467E-03
0.921E+00 0.137E+01 0.287E+04 -.924E+00 -.136E+01 -.287E+04 0.686E-02 -.112E-01 -.103E+01 0.482E-03 -.407E-03 0.420E-03
0.305E+00 -.212E+01 0.106E+04 -.312E+00 0.214E+01 -.106E+04 0.107E-01 -.170E-01 -.364E+00 -.609E-03 -.231E-03 -.432E-03
-.211E+01 0.251E+00 0.107E+04 0.211E+01 -.208E+00 -.107E+04 -.110E-01 -.413E-01 -.423E+00 -.496E-03 0.157E-04 -.372E-03
-.257E+01 -.319E+01 0.107E+04 0.259E+01 0.321E+01 -.107E+04 -.246E-01 -.162E-01 -.378E+00 -.743E-03 -.242E-04 -.309E-03
0.312E+01 0.815E+00 0.107E+04 -.311E+01 -.779E+00 -.107E+04 0.479E-02 -.321E-01 -.322E+00 0.513E-03 -.770E-03 -.563E-03
0.944E-01 0.106E+01 0.106E+04 -.841E-01 -.107E+01 -.106E+04 -.119E-01 0.564E-02 -.374E+00 -.863E-03 0.583E-03 -.430E-03
0.302E+01 0.412E+01 0.106E+04 -.292E+01 -.409E+01 -.106E+04 -.938E-01 -.153E-01 -.475E+00 0.281E-03 0.295E-04 -.568E-03
-.425E-01 -.204E+01 0.106E+04 0.738E-01 0.205E+01 -.106E+04 -.348E-01 -.195E-01 -.353E+00 0.495E-03 -.231E-04 -.500E-03
0.255E+00 0.236E+01 0.106E+04 -.182E+00 -.234E+01 -.106E+04 -.704E-01 -.101E-01 -.462E+00 0.758E-03 0.398E-04 -.555E-03
-.335E+01 -.595E-02 0.108E+04 0.334E+01 0.363E-01 -.108E+04 0.108E-01 -.153E-01 -.376E+00 -.547E-03 0.213E-03 -.293E-03
-.492E+00 -.561E+01 0.107E+04 0.481E+00 0.559E+01 -.107E+04 0.176E-01 0.297E-01 -.337E+00 0.661E-03 -.614E-03 -.433E-03
0.240E+01 0.908E+00 0.108E+04 -.241E+01 -.917E+00 -.108E+04 0.338E-02 0.227E-01 -.292E+00 0.527E-03 -.526E-03 -.529E-03
0.251E+01 -.438E+01 0.107E+04 -.253E+01 0.436E+01 -.107E+04 0.261E-01 0.159E-01 -.342E+00 0.688E-03 -.776E-03 -.614E-03
-.297E+01 0.381E+01 0.106E+04 0.293E+01 -.382E+01 -.106E+04 0.430E-01 0.892E-02 -.405E+00 -.414E-03 0.819E-03 -.442E-03
0.476E-01 0.582E+00 0.106E+04 -.817E-01 -.603E+00 -.106E+04 0.431E-01 0.229E-01 -.417E+00 -.470E-03 0.545E-03 -.567E-03
0.215E+00 0.578E+01 0.106E+04 -.259E+00 -.580E+01 -.106E+04 0.409E-01 0.971E-02 -.400E+00 -.624E-03 0.832E-03 -.461E-03
-.126E+00 -.248E+01 0.105E+04 0.116E+00 0.241E+01 -.105E+04 0.130E-01 0.664E-01 -.475E+00 0.833E-03 -.110E-03 -.607E-03
0.109E+02 0.172E+02 -.756E+03 -.109E+02 -.172E+02 0.756E+03 -.112E+00 -.335E-01 0.115E+00 0.103E-03 0.141E-03 -.171E-02
0.137E+02 -.539E+01 -.735E+03 -.138E+02 0.538E+01 0.735E+03 0.453E-01 0.226E-01 0.366E+00 0.619E-03 -.818E-03 -.140E-02
0.827E+01 0.884E+01 -.774E+03 -.827E+01 -.884E+01 0.774E+03 0.286E-01 0.641E-02 0.351E+00 0.563E-03 -.204E-03 -.154E-02
0.213E+01 -.464E+01 -.769E+03 -.216E+01 0.461E+01 0.769E+03 0.238E-01 0.316E-01 0.406E+00 -.355E-03 -.339E-03 -.116E-02
0.234E+01 0.137E+02 -.782E+03 -.233E+01 -.137E+02 0.782E+03 -.175E-02 0.318E-01 0.352E+00 -.750E-03 0.709E-03 -.134E-02
-.413E+01 -.535E+01 -.784E+03 0.414E+01 0.535E+01 0.784E+03 0.681E-03 0.101E-01 0.401E+00 -.852E-03 0.165E-04 -.122E-02
0.224E+01 0.598E+01 -.785E+03 -.224E+01 -.600E+01 0.785E+03 0.414E-02 0.294E-01 0.381E+00 -.890E-05 0.150E-03 -.168E-02
0.686E+01 -.556E+01 -.775E+03 -.684E+01 0.562E+01 0.775E+03 -.209E-01 -.736E-01 0.418E+00 -.274E-03 -.205E-03 -.106E-02
-.150E+02 -.806E+01 -.745E+03 0.150E+02 0.803E+01 0.745E+03 -.126E-01 0.327E-01 0.318E+00 -.677E-03 0.704E-04 -.133E-02
-.798E+01 0.136E+02 -.741E+03 0.805E+01 -.136E+02 0.741E+03 -.927E-01 0.553E-01 0.390E+00 -.530E-03 0.826E-03 -.144E-02
-.169E+01 -.857E+01 -.715E+03 0.170E+01 0.858E+01 0.715E+03 -.833E-02 -.266E-01 0.304E+00 0.411E-03 -.349E-03 -.164E-02
-.919E+01 0.515E+01 -.769E+03 0.921E+01 -.526E+01 0.768E+03 -.311E-01 0.137E+00 0.428E+00 -.132E-03 0.470E-03 -.126E-02
-.660E+01 -.148E+02 -.753E+03 0.658E+01 0.149E+02 0.753E+03 0.338E-01 -.138E+00 0.499E+00 0.217E-03 -.353E-03 -.155E-02
-.171E+01 -.738E+00 -.789E+03 0.170E+01 0.750E+00 0.789E+03 0.117E-01 -.151E-01 0.338E+00 0.828E-03 -.520E-04 -.144E-02
0.395E+01 -.172E+02 -.766E+03 -.396E+01 0.173E+02 0.766E+03 0.111E-01 -.334E-02 0.327E+00 0.911E-03 -.616E-03 -.133E-02
-.286E+01 0.651E+01 -.785E+03 0.286E+01 -.651E+01 0.784E+03 -.114E-01 0.501E-02 0.351E+00 -.691E-04 0.559E-03 -.115E-02
0.998E+01 0.553E+02 -.241E+04 -.103E+02 -.560E+02 0.241E+04 0.375E+00 0.741E+00 0.218E+01 0.115E-03 0.177E-03 -.146E-02
0.231E+02 0.579E+02 -.261E+04 -.231E+02 -.582E+02 0.261E+04 0.552E-01 0.285E+00 0.913E+00 -.132E-03 0.219E-03 -.124E-02
0.646E+02 0.525E+02 -.251E+04 -.651E+02 -.533E+02 0.251E+04 0.647E+00 0.745E+00 0.226E+01 0.234E-03 -.193E-03 -.125E-02
-.127E+02 0.629E+02 -.258E+04 0.128E+02 -.631E+02 0.258E+04 -.213E-01 0.189E+00 0.765E+00 -.280E-03 0.549E-03 -.874E-03
0.210E+02 -.777E+02 -.246E+04 -.208E+02 0.786E+02 0.246E+04 -.193E+00 -.819E+00 0.183E+01 0.494E-03 -.427E-03 -.112E-02
0.103E+02 -.231E+02 -.263E+04 -.104E+02 0.231E+02 0.263E+04 0.730E-01 -.515E-01 0.828E+00 0.977E-04 -.602E-04 -.577E-03
0.485E+02 -.296E+02 -.257E+04 -.488E+02 0.298E+02 0.257E+04 0.333E+00 -.225E+00 0.112E+01 -.100E-03 -.365E-03 -.772E-03
0.709E+01 0.725E+01 -.264E+04 -.711E+01 -.725E+01 0.264E+04 0.179E-01 0.592E-02 0.923E+00 -.472E-03 0.598E-04 -.789E-03
0.126E+02 0.192E+02 -.264E+04 -.126E+02 -.194E+02 0.264E+04 0.440E-01 0.118E+00 0.914E+00 0.308E-03 0.264E-04 -.115E-02
0.134E+01 0.114E+02 -.262E+04 -.139E+01 -.114E+02 0.262E+04 0.607E-01 0.262E-01 0.941E+00 -.305E-04 0.699E-04 -.959E-03
-.235E+02 0.192E+02 -.263E+04 0.235E+02 -.193E+02 0.263E+04 -.306E-02 0.829E-01 0.871E+00 0.101E-03 0.309E-03 -.786E-03
-.713E+02 0.218E+02 -.251E+04 0.717E+02 -.219E+02 0.251E+04 -.503E+00 0.143E+00 0.801E+00 -.335E-03 0.406E-03 -.107E-02
-.114E+02 -.194E+02 -.264E+04 0.115E+02 0.195E+02 0.264E+04 -.587E-01 -.739E-01 0.888E+00 -.102E-03 -.146E-03 -.121E-02
-.411E+02 -.780E+02 -.247E+04 0.414E+02 0.784E+02 0.247E+04 -.427E+00 -.433E+00 0.480E+00 0.745E-04 -.247E-03 -.133E-02
-.569E+01 -.471E+02 -.262E+04 0.572E+01 0.472E+02 0.262E+04 -.352E-01 -.130E+00 0.866E+00 0.475E-03 -.286E-03 -.101E-02
-.329E+02 -.288E+02 -.262E+04 0.330E+02 0.288E+02 0.262E+04 -.259E-01 -.416E-01 0.897E+00 -.472E-03 -.118E-03 -.104E-02
-.333E+02 0.572E+02 -.270E+03 0.327E+02 -.551E+02 0.269E+03 -.128E+01 0.244E+01 0.803E-01 -.206E-05 0.220E-04 -.634E-04
-.525E+02 -.672E+02 -.253E+03 0.599E+02 0.765E+02 0.243E+03 -.491E+01 -.639E+01 0.655E+01 -.242E-05 -.147E-04 -.886E-04
-.426E+02 0.340E+02 -.307E+03 0.527E+02 -.380E+02 0.309E+03 -.836E+01 0.383E+01 -.174E+01 0.626E-05 -.188E-05 -.656E-04
0.206E+02 -.986E+02 -.318E+03 -.207E+02 0.109E+03 0.320E+03 0.375E+00 -.912E+01 -.137E+01 0.755E-05 -.177E-04 -.527E-04
-.225E+02 -.629E+02 -.171E+04 -.411E+01 0.534E+02 0.174E+04 0.255E+02 0.312E+01 -.264E+02 0.723E-04 -.787E-05 -.545E-03
0.175E+03 0.464E+01 -.182E+04 -.212E+03 -.304E+02 0.181E+04 0.351E+02 0.245E+02 0.108E+02 0.196E-04 -.632E-04 -.471E-03
-.312E+03 0.164E+03 -.157E+04 0.362E+03 -.183E+03 0.155E+04 -.436E+02 0.177E+02 0.175E+02 -.175E-04 0.444E-04 -.211E-03
0.237E+03 -.158E+03 -.161E+04 -.286E+03 0.192E+03 0.161E+04 0.441E+02 -.296E+02 -.170E+01 0.803E-05 0.282E-04 -.857E-04
-.186E+02 0.112E+03 -.171E+04 0.172E+02 -.118E+03 0.173E+04 0.121E+01 0.297E+01 -.741E+01 0.123E-04 0.210E-04 -.267E-04
-----------------------------------------------------------------------------------------------
-.483E+02 -.995E+01 0.331E+01 -.853E-13 0.156E-12 0.909E-11 0.483E+02 0.995E+01 -.325E+01 0.708E-04 0.250E-05 -.443E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00299 6.36707 0.01937 0.003841 -0.002235 -0.007202
9.61926 8.76706 0.01382 0.005445 -0.004831 0.001991
8.23393 6.36756 0.01911 -0.002812 -0.005940 -0.030799
6.84556 8.76806 0.02314 -0.001323 -0.003642 -0.015489
12.38822 3.96513 0.02120 0.005938 -0.002311 -0.012574
11.00547 1.56291 0.02937 -0.002741 -0.001294 -0.006180
9.61947 3.96494 0.02197 -0.001131 -0.004560 -0.020071
2.69109 1.56587 0.02270 0.001120 0.003427 0.007230
15.16022 8.76694 0.02661 0.003252 -0.001888 -0.006238
13.77235 6.36773 0.01564 0.002935 -0.000859 -0.008534
12.38824 8.76586 0.02035 0.002650 -0.003403 0.002095
5.45915 6.36744 0.01399 0.001249 -0.006525 -0.016021
8.23182 1.56173 0.02545 0.000181 0.002174 -0.004060
6.84787 3.96345 0.01818 -0.003146 -0.001610 -0.011275
5.46069 1.56374 0.02749 0.002079 0.000757 -0.003003
4.07406 3.96373 0.01986 0.003969 -0.000805 -0.016870
12.38928 7.16234 2.31731 0.002930 -0.001829 0.004236
11.00699 4.75915 2.31593 -0.004816 0.001191 -0.011509
9.62114 7.16519 2.31273 -0.003936 0.001362 -0.009136
13.77528 4.76124 2.30858 0.014717 0.003595 0.011690
11.00588 9.56154 2.32174 -0.002486 -0.001917 0.007920
4.08263 2.36434 2.32748 0.007989 0.011651 -0.004471
8.23761 9.56857 2.31220 -0.002991 -0.011132 0.015557
12.39762 2.35996 2.32242 0.002855 0.011615 0.001997
8.23505 4.75973 2.30815 -0.002458 0.015504 -0.022900
6.84508 7.16314 2.30650 0.007076 0.004579 -0.002904
5.46163 4.75903 2.30504 -0.003693 0.012989 0.014663
15.16035 7.16088 2.31179 0.006438 -0.001391 0.001757
9.62089 2.35686 2.31863 0.002182 0.004657 -0.003216
13.77390 9.56193 2.32481 0.008470 0.002284 -0.004665
6.84746 2.36091 2.32247 -0.004660 -0.003001 -0.009887
16.54874 9.56017 2.32874 0.004400 -0.005320 -0.001650
5.46766 3.15879 4.58549 -0.039068 -0.011248 -0.082210
4.07035 5.55581 4.55283 0.021639 0.006693 -0.003911
2.68984 3.15572 4.58051 0.031527 0.012360 0.011045
12.38727 5.55273 4.57104 -0.000126 0.009323 -0.020303
6.84597 0.75721 4.58774 0.005351 0.008111 -0.020654
11.00413 7.95928 4.58190 0.006175 0.012048 -0.024321
4.07638 0.76213 4.58485 0.003080 0.003352 -0.013993
13.77669 7.96538 4.57494 -0.001646 -0.008243 -0.010516
9.62720 5.55644 4.56170 0.002003 0.004075 -0.041723
8.24452 3.15130 4.56405 -0.023418 0.028886 0.004788
6.85146 5.56275 4.54522 0.006122 -0.021967 0.006554
11.01399 3.14432 4.57405 -0.010955 0.026787 -0.026312
8.23222 7.97989 4.55598 0.010643 -0.012660 -0.017593
1.30526 0.76062 4.58746 0.004234 -0.003298 -0.024945
5.46167 7.96260 4.57707 -0.001921 -0.002017 -0.027456
9.62195 0.75570 4.58862 -0.004819 0.004434 -0.025669
6.84532 3.94609 6.82858 0.028187 0.067043 0.049665
5.45504 1.54398 6.89013 0.019542 0.031319 -0.003655
4.04885 3.95446 6.85730 0.078119 0.038395 0.031351
8.23415 1.54756 6.88101 0.004836 0.066094 0.055105
5.46095 6.36825 6.82638 0.033710 -0.008862 -0.058026
15.15736 8.75908 6.88983 0.012536 -0.002523 -0.009879
13.75972 6.36535 6.84361 0.009646 0.006074 0.015488
12.38825 8.75778 6.88805 0.000174 0.008630 -0.010981
2.68357 1.55101 6.89088 0.006661 0.002653 -0.013959
12.38459 3.95376 6.88113 0.007475 0.010454 -0.021236
11.00398 1.55110 6.89392 0.002425 0.007056 -0.027137
9.64364 3.95270 6.84770 -0.110852 -0.013827 0.068195
9.62143 8.76515 6.88317 -0.000825 -0.002318 -0.022361
8.25756 6.38977 6.80946 -0.052157 0.015359 -0.159078
6.85004 8.76496 6.88396 -0.003146 -0.013347 -0.024184
11.00769 6.36008 6.88189 -0.002901 0.003491 -0.040692
8.29547 3.70002 9.34444 -1.769953 4.201944 -0.435908
8.09137 5.37011 8.80698 2.467487 2.928030 -3.181713
5.54094 4.81387 9.50619 1.801981 -0.180454 0.365376
4.68123 6.10658 9.46924 0.223237 1.478722 0.374989
7.66051 4.82310 9.38521 -1.256357 -6.073828 1.093969
4.68742 5.17341 9.32357 -2.119502 -1.218300 -0.697427
8.69791 3.65396 10.98425 5.628983 -2.209505 -3.419577
6.48037 4.86868 11.54058 -4.888147 4.323403 -1.783455
7.57518 4.07266 11.63403 -0.183503 -3.533627 8.331866
-----------------------------------------------------------------------------------
total drift: -0.000190 0.000351 0.010821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.4649034791 eV
energy without entropy= -451.4629990743 energy(sigma->0) = -451.46426868
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 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 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.274 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.274 7.200 7.840
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.366 0.215 7.214 7.795
50 0.374 0.213 7.207 7.794
51 0.364 0.212 7.208 7.784
52 0.375 0.215 7.204 7.795
53 0.369 0.215 7.214 7.798
54 0.375 0.214 7.205 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.216 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.218 7.210 7.805
61 0.377 0.217 7.201 7.794
62 0.382 0.223 7.220 7.825
63 0.375 0.215 7.204 7.793
64 0.376 0.216 7.203 7.794
65 0.817 0.321 0.158 1.295
66 1.285 0.823 0.424 2.532
67 1.209 0.704 0.384 2.298
68 1.216 0.681 0.380 2.277
69 0.151 0.635 0.000 0.786
70 0.146 0.648 0.000 0.794
71 0.156 0.638 0.000 0.794
72 0.156 0.636 0.000 0.792
73 0.517 0.715 0.174 1.406
--------------------------------------------------
tot 29.34 21.42 462.38 513.14
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): 6322.247
User time (sec): 4972.424
System time (sec): 1349.823
Elapsed time (sec): 6327.790
Maximum memory used (kb): 213964.
Average memory used (kb): N/A
Minor page faults: 248939
Major page faults: 0
Voluntary context switches: 3578