iterations/neb1_max2_image03_iter5_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 13:02:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
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 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 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 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 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 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.78 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 23 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 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 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.77 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 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 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.77 29 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 62 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.829 0.078 0.158- 42 2.76 40 2.77 44 2.77 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.71 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 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 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.79 49 2.79 62 2.80 42 2.80
41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.15 61 2.75 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.561 0.380 0.323- 69 1.48 71 1.50 66 1.87
66 0.453 0.561 0.300- 69 1.04 65 1.87 62 2.15 49 2.71
67 0.248 0.503 0.329- 70 0.97 68 1.58
68 0.103 0.642 0.328- 70 0.96 67 1.58
69 0.436 0.518 0.330- 66 1.04 65 1.48
70 0.152 0.545 0.319- 68 0.96 67 0.97
71 0.600 0.366 0.373- 65 1.50
72 0.323 0.495 0.394-
73 0.475 0.440 0.399-
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660784060 0.663089710 0.000691920
0.411007230 0.913079060 0.000512590
0.410998920 0.663162920 0.000726440
0.160801440 0.913139750 0.000902620
0.910766850 0.412949110 0.000739650
0.911163490 0.162743150 0.001042430
0.661071890 0.412944060 0.000811420
0.161077800 0.163008930 0.000738110
0.910818170 0.913059520 0.001032070
0.910547010 0.663208900 0.000575870
0.660787770 0.912980690 0.000743990
0.160779150 0.663151250 0.000571820
0.661061800 0.162690180 0.000911930
0.411192490 0.412800880 0.000698410
0.411048170 0.162828990 0.000916540
0.160967610 0.412833760 0.000640500
0.744395650 0.745899400 0.079777370
0.744808930 0.495560250 0.079783370
0.494548500 0.746186950 0.079657240
0.994412640 0.495796690 0.079423690
0.494659010 0.995780390 0.079945040
0.244905350 0.246041460 0.079960820
0.244662280 0.996367520 0.079649990
0.995127850 0.245564130 0.079920820
0.494761360 0.495712440 0.079562920
0.244321730 0.745901330 0.079566710
0.244664340 0.495572280 0.079380710
0.994504650 0.745704570 0.079695540
0.744992820 0.245336500 0.079883980
0.744379220 0.995773970 0.080071380
0.494637320 0.245754020 0.079944890
0.994838600 0.995351320 0.080298890
0.328589980 0.328544580 0.157640590
0.077786380 0.578366270 0.156732240
0.077947690 0.328366720 0.157483330
0.827988240 0.578151090 0.157316080
0.578083440 0.078737130 0.157918810
0.577998710 0.828766450 0.157726760
0.327889950 0.079144300 0.157777840
0.827741690 0.829390560 0.157530340
0.578825190 0.578465290 0.157142940
0.579440990 0.328086710 0.157239520
0.328163130 0.578934180 0.156675370
0.829266800 0.327422410 0.157575920
0.327085550 0.830611440 0.156984480
0.077997300 0.078818110 0.157924390
0.078195700 0.828538520 0.157889960
0.828502580 0.078404610 0.158020700
0.412336080 0.410310710 0.235264700
0.411641060 0.160575300 0.237087560
0.159678190 0.410789230 0.235665230
0.662021020 0.160967960 0.237000770
0.161237850 0.661996910 0.235478840
0.910966120 0.911862300 0.237235110
0.909513800 0.662455350 0.235510070
0.661222360 0.911843440 0.237086240
0.161204870 0.161107370 0.237092460
0.910977620 0.411443920 0.236809850
0.911603500 0.161271640 0.237329300
0.663318160 0.411335660 0.236209090
0.411346660 0.912398590 0.236922430
0.411971340 0.664508760 0.234624430
0.161439080 0.912374610 0.237053020
0.661495590 0.662039440 0.236879430
0.560635180 0.379611340 0.323263810
0.453343580 0.561150850 0.300348510
0.248438470 0.503009330 0.328690850
0.103404650 0.641869220 0.327786160
0.436229710 0.518175470 0.329680650
0.152158310 0.545150850 0.318920360
0.600443860 0.366426120 0.373106320
0.323358380 0.495128230 0.393622230
0.475181260 0.439794400 0.398755050
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 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66078406 0.66308971 0.00069192
0.41100723 0.91307906 0.00051259
0.41099892 0.66316292 0.00072644
0.16080144 0.91313975 0.00090262
0.91076685 0.41294911 0.00073965
0.91116349 0.16274315 0.00104243
0.66107189 0.41294406 0.00081142
0.16107780 0.16300893 0.00073811
0.91081817 0.91305952 0.00103207
0.91054701 0.66320890 0.00057587
0.66078777 0.91298069 0.00074399
0.16077915 0.66315125 0.00057182
0.66106180 0.16269018 0.00091193
0.41119249 0.41280088 0.00069841
0.41104817 0.16282899 0.00091654
0.16096761 0.41283376 0.00064050
0.74439565 0.74589940 0.07977737
0.74480893 0.49556025 0.07978337
0.49454850 0.74618695 0.07965724
0.99441264 0.49579669 0.07942369
0.49465901 0.99578039 0.07994504
0.24490535 0.24604146 0.07996082
0.24466228 0.99636752 0.07964999
0.99512785 0.24556413 0.07992082
0.49476136 0.49571244 0.07956292
0.24432173 0.74590133 0.07956671
0.24466434 0.49557228 0.07938071
0.99450465 0.74570457 0.07969554
0.74499282 0.24533650 0.07988398
0.74437922 0.99577397 0.08007138
0.49463732 0.24575402 0.07994489
0.99483860 0.99535132 0.08029889
0.32858998 0.32854458 0.15764059
0.07778638 0.57836627 0.15673224
0.07794769 0.32836672 0.15748333
0.82798824 0.57815109 0.15731608
0.57808344 0.07873713 0.15791881
0.57799871 0.82876645 0.15772676
0.32788995 0.07914430 0.15777784
0.82774169 0.82939056 0.15753034
0.57882519 0.57846529 0.15714294
0.57944099 0.32808671 0.15723952
0.32816313 0.57893418 0.15667537
0.82926680 0.32742241 0.15757592
0.32708555 0.83061144 0.15698448
0.07799730 0.07881811 0.15792439
0.07819570 0.82853852 0.15788996
0.82850258 0.07840461 0.15802070
0.41233608 0.41031071 0.23526470
0.41164106 0.16057530 0.23708756
0.15967819 0.41078923 0.23566523
0.66202102 0.16096796 0.23700077
0.16123785 0.66199691 0.23547884
0.91096612 0.91186230 0.23723511
0.90951380 0.66245535 0.23551007
0.66122236 0.91184344 0.23708624
0.16120487 0.16110737 0.23709246
0.91097762 0.41144392 0.23680985
0.91160350 0.16127164 0.23732930
0.66331816 0.41133566 0.23620909
0.41134666 0.91239859 0.23692243
0.41197134 0.66450876 0.23462443
0.16143908 0.91237461 0.23705302
0.66149559 0.66203944 0.23687943
0.56063518 0.37961134 0.32326381
0.45334358 0.56115085 0.30034851
0.24843847 0.50300933 0.32869085
0.10340465 0.64186922 0.32778616
0.43622971 0.51817547 0.32968065
0.15215831 0.54515085 0.31892036
0.60044386 0.36642612 0.37310632
0.32335838 0.49512823 0.39362223
0.47518126 0.43979440 0.39875505
position of ions in cartesian coordinates (Angst):
11.00185023 6.36667997 0.02010194
9.61840300 8.76696181 0.01489198
8.23291345 6.36738290 0.02110483
6.84473310 8.76754453 0.02622329
12.38674248 3.96494590 0.02148862
11.00413596 1.56258428 0.03028511
9.61837168 3.96489741 0.02357371
2.68948502 1.56513617 0.02144388
15.15964809 8.76677420 0.02998412
13.77160755 6.36782438 0.01673041
12.38714931 8.76601731 0.02161470
5.45868744 6.36727085 0.01661275
8.23099015 1.56207568 0.02649377
6.84719030 3.96352267 0.02029050
5.45988377 1.56340847 0.02662770
4.07315459 3.96383837 0.01860807
12.38789479 7.16178022 2.31772502
11.00473443 4.75813977 2.31789934
9.61945869 7.16454115 2.31423496
13.77337625 4.76040996 2.30744976
11.00429245 9.56102164 2.32259624
4.07915920 2.36237603 2.32305469
8.23585868 9.56665899 2.31402433
12.39415424 2.35779293 2.32189259
8.23332594 4.75960103 2.31149473
6.84363645 7.16179876 2.31160484
5.45974857 4.75825528 2.30620109
15.15974798 7.15990956 2.31534766
9.61967057 2.35560733 2.32082230
13.77287961 9.56096000 2.32626672
6.84631892 2.35961616 2.32259188
16.54735452 9.55690191 2.33287644
5.46431410 3.15453274 4.57983937
4.06855375 5.55320478 4.55344961
2.68448238 3.15282501 4.57527059
12.38477316 5.55113872 4.57041157
6.84562799 0.75599742 4.58792233
11.00243800 7.95743122 4.58234281
4.07401516 0.75990688 4.58382681
13.77477292 7.96342364 4.57663634
9.62406935 5.55415553 4.56538144
8.24293573 3.15013648 4.56818732
6.84760367 5.55865759 4.55179740
11.00904674 3.14375818 4.57796055
8.23081675 7.97514596 4.56077779
1.30167237 0.75677495 4.58808444
5.45990899 7.95524274 4.58708417
9.62015640 0.75280472 4.59088248
6.84606503 3.93961321 6.83500699
5.45396387 1.54176958 6.88796547
4.04752518 3.94420774 6.84664336
8.23207789 1.54553972 6.88544401
5.45737397 6.35618741 6.84122828
15.15465167 8.75527905 6.89225216
13.75597519 6.36058914 6.84213558
12.38566327 8.75509796 6.88792712
2.68035263 1.54687827 6.88810783
12.38073532 3.95049377 6.87989733
11.00085707 1.54845552 6.89498860
9.63435976 3.94945430 6.86244380
9.61839407 8.76042825 6.88316805
8.25115516 6.38030503 6.81640561
6.84756104 8.76019801 6.88696200
11.00391677 6.35659577 6.88191879
8.32006178 3.64485209 9.39159339
8.13688569 5.38791030 8.72584866
5.54281887 4.82966238 9.54926199
4.70460630 6.16293067 9.52297857
7.70891411 4.97528063 9.57801807
4.70897984 5.23428572 9.26540569
8.68832500 3.51825372 10.83963853
6.32975987 4.75399171 11.43567520
7.70626453 4.22270193 11.58479600
--------------------------------------------------------------------------------------------------------
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 4614 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225602E+04 (-0.2538108E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14398.941753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636445
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403701.53203338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53449624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00006883
eigenvalues EBANDS = 2477.24395410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.60160754 eV
energy without entropy = 4225.60167637 energy(sigma->0) = 4225.60163049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4326339E+04 (-0.3922875E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14398.941753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636445
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403701.53203338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53449624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00231320
eigenvalues EBANDS = -1849.09705540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.73701992 eV
energy without entropy = -100.73933312 energy(sigma->0) = -100.73779099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3237145E+03 (-0.3021838E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14398.941753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636445
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403701.53203338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53449624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01031217
eigenvalues EBANDS = -2172.81959881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.45156436 eV
energy without entropy = -424.46187654 energy(sigma->0) = -424.45500176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.8653745E+01 (-0.8544696E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14398.941753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636445
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403701.53203338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53449624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01106898
eigenvalues EBANDS = -2181.47410031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10530906 eV
energy without entropy = -433.11637804 energy(sigma->0) = -433.10899872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.3058128E+00 (-0.3050738E+00)
number of electron 674.0000009 magnetization 69.8647642
augmentation part 188.1940913 magnetization 53.6216400
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14398.941753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10000E+02 rms(broyden)= 0.99996E+01
rms(prec ) = 0.10080E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636445
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403701.53203338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53449624
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01102878
eigenvalues EBANDS = -2181.77987293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41112187 eV
energy without entropy = -433.42215065 energy(sigma->0) = -433.41479813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9660
total energy-change (2. order) : 0.4026419E+02 (-0.1080300E+02)
number of electron 674.0000010 magnetization 67.6401244
augmentation part 200.3302531 magnetization 52.1721450
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.081912 electrons x Angstroem
Tr[quadrupol] -14384.843249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034244 eV
added-field ion interaction 12.323089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79099E+01 rms(broyden)= 0.79087E+01
rms(prec ) = 0.87291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.94114830
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -402830.89993041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81569341
PAW double counting = 52082.62895173 -50374.71437015
entropy T*S EENTRO = 0.01652555
eigenvalues EBANDS = -2938.78191770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14692801 eV
energy without entropy = -393.16345356 energy(sigma->0) = -393.15243653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.4588616E+03 (-0.4637105E+02)
number of electron 674.0000008 magnetization 66.2985225
augmentation part 181.0229101 magnetization 45.7356386
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -7.182411 electrons x Angstroem
Tr[quadrupol] -14394.217395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.509189 eV
added-field ion interaction -338.963799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15272E+02 rms(broyden)= 0.15271E+02
rms(prec ) = 0.20960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
0.9171 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1013.17931517
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403685.36430445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41899058
PAW double counting = 55159.95457698 -53475.69243316
entropy T*S EENTRO = 0.00237832
eigenvalues EBANDS = -2159.35402343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.00852872 eV
energy without entropy = -852.01090704 energy(sigma->0) = -852.00932149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.3665437E+03 (-0.1085023E+02)
number of electron 674.0000010 magnetization 62.8144176
augmentation part 194.3466912 magnetization 51.0784944
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.005701 electrons x Angstroem
Tr[quadrupol] -14403.819337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029590 eV
added-field ion interaction 44.462004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87739E+01 rms(broyden)= 0.87735E+01
rms(prec ) = 0.99088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
1.3138 0.3214 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.08471793
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403547.96350790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.51147938
PAW double counting = 56892.41559358 -55230.07867730
entropy T*S EENTRO = 0.00339164
eigenvalues EBANDS = -2292.28475886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.46479027 eV
energy without entropy = -485.46818191 energy(sigma->0) = -485.46592082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.6641103E+02 (-0.7769913E+01)
number of electron 674.0000009 magnetization 59.4722009
augmentation part 200.0194637 magnetization 49.6912678
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.755460 electrons x Angstroem
Tr[quadrupol] -14378.731862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016697 eV
added-field ion interaction -26.636847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62340E+01 rms(broyden)= 0.62338E+01
rms(prec ) = 0.85643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
1.7847 0.6608 0.3171 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.99876008
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -402772.19022688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73080344
PAW double counting = 60340.50594677 -58715.58397652
entropy T*S EENTRO = -0.00631134
eigenvalues EBANDS = -2899.35572788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.05376107 eV
energy without entropy = -419.04744973 energy(sigma->0) = -419.05165729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) : 0.5528400E+02 (-0.3375233E+01)
number of electron 674.0000010 magnetization 57.1898608
augmentation part 200.0506877 magnetization 42.7378709
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.538165 electrons x Angstroem
Tr[quadrupol] -14408.031281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069216 eV
added-field ion interaction -40.466403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26057E+01 rms(broyden)= 0.26055E+01
rms(prec ) = 0.32009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
1.9363 0.6572 0.6572 0.3056 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.11668401
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403430.22833990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.17340970
PAW double counting = 61619.81352693 -59994.89913415
entropy T*S EENTRO = -0.01946977
eigenvalues EBANDS = -2177.57341273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.76976464 eV
energy without entropy = -363.75029487 energy(sigma->0) = -363.76327472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.2979871E+01 (-0.1829430E+01)
number of electron 674.0000010 magnetization 55.9999299
augmentation part 201.3732937 magnetization 40.8678311
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.037018 electrons x Angstroem
Tr[quadrupol] -14404.292555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.863423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25549E+01 rms(broyden)= 0.25540E+01
rms(prec ) = 0.29602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.1219 0.5832 0.5832 0.5270 0.2947 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78884022
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403312.51153147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09359840
PAW double counting = 62200.14557013 -60580.70210751
entropy T*S EENTRO = -0.00046976
eigenvalues EBANDS = -2329.41050703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.74963576 eV
energy without entropy = -366.74916600 energy(sigma->0) = -366.74947917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.4612916E+00 (-0.4546453E+00)
number of electron 674.0000010 magnetization 54.7282608
augmentation part 201.2737764 magnetization 38.1181206
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.518688 electrons x Angstroem
Tr[quadrupol] -14402.305924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007871 eV
added-field ion interaction 18.288456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19580E+01 rms(broyden)= 0.19579E+01
rms(prec ) = 0.24384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.1423 0.6236 0.6236 0.5476 0.1169 0.3291 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.93288921
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403275.55658597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35059037
PAW double counting = 62508.54715612 -60891.61027501
entropy T*S EENTRO = -0.00848395
eigenvalues EBANDS = -2382.71318939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.21092738 eV
energy without entropy = -367.20244343 energy(sigma->0) = -367.20809939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) :-0.2052052E+01 (-0.2439403E+00)
number of electron 674.0000010 magnetization 53.5305239
augmentation part 201.0598970 magnetization 38.1659061
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.599398 electrons x Angstroem
Tr[quadrupol] -14397.697148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010511 eV
added-field ion interaction 21.134240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14566E+01 rms(broyden)= 0.14566E+01
rms(prec ) = 0.15754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
2.0248 0.7470 0.7470 0.5957 0.5957 0.1169 0.2849 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.77603305
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403208.00856482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61810655
PAW double counting = 62569.88534649 -60953.04061833
entropy T*S EENTRO = -0.01126186
eigenvalues EBANDS = -2452.32899165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.26297931 eV
energy without entropy = -369.25171745 energy(sigma->0) = -369.25922536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.3214827E+01 (-0.1799549E+00)
number of electron 674.0000010 magnetization 52.4917054
augmentation part 200.8283826 magnetization 36.5406551
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.450693 electrons x Angstroem
Tr[quadrupol] -14396.252313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005942 eV
added-field ion interaction 13.201620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12508E+01 rms(broyden)= 0.12508E+01
rms(prec ) = 0.13160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
1.9565 0.8596 0.8596 0.6079 0.6079 0.1169 0.2910 0.2910 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84798088
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403193.96064030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.00898845
PAW double counting = 62347.63260764 -60727.49370352
entropy T*S EENTRO = -0.00261081
eigenvalues EBANDS = -2462.35740013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.47780654 eV
energy without entropy = -372.47519573 energy(sigma->0) = -372.47693627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.3051175E+01 (-0.9760080E-01)
number of electron 674.0000010 magnetization 49.0026845
augmentation part 200.6764544 magnetization 33.2761170
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.380662 electrons x Angstroem
Tr[quadrupol] -14396.822909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004239 eV
added-field ion interaction 22.507814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95159E+00 rms(broyden)= 0.95156E+00
rms(prec ) = 0.99249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
1.9018 1.2591 1.2591 0.5905 0.5905 0.5544 0.1169 0.3093 0.3103 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.15587883
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403206.79088382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.49568477
PAW double counting = 62237.31316178 -60615.35673692
entropy T*S EENTRO = -0.00991146
eigenvalues EBANDS = -2461.18314591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.52898147 eV
energy without entropy = -375.51907001 energy(sigma->0) = -375.52567765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.9410723E+01 (-0.2885568E+00)
number of electron 674.0000010 magnetization 46.8998444
augmentation part 200.4297229 magnetization 31.8169455
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.463174 electrons x Angstroem
Tr[quadrupol] -14396.286191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006276 eV
added-field ion interaction 30.150443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10061E+01 rms(broyden)= 0.10060E+01
rms(prec ) = 0.10893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
1.9586 1.3516 1.3516 0.6190 0.6190 0.6981 0.1169 0.3574 0.3077 0.3077
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.79646999
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403214.44376946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.02930799
PAW double counting = 62293.34468145 -60671.40698739
entropy T*S EENTRO = -0.00216758
eigenvalues EBANDS = -2464.10421060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.93970433 eV
energy without entropy = -384.93753675 energy(sigma->0) = -384.93898181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.2497363E+01 (-0.1156638E+00)
number of electron 674.0000010 magnetization 45.1500194
augmentation part 200.3240199 magnetization 30.4109390
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.513423 electrons x Angstroem
Tr[quadrupol] -14396.289513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007712 eV
added-field ion interaction 33.421423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71718E+00 rms(broyden)= 0.71715E+00
rms(prec ) = 0.76804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
1.9024 1.9024 0.9515 0.9515 0.6389 0.6389 0.4905 0.1169 0.3048 0.2867
0.2867 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.06601528
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403222.90564566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.46125660
PAW double counting = 62320.31167121 -60698.63204349
entropy T*S EENTRO = -0.00213337
eigenvalues EBANDS = -2459.58315882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.43706698 eV
energy without entropy = -387.43493362 energy(sigma->0) = -387.43635586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10402
total energy-change (2. order) :-0.2922763E+01 (-0.5147174E-01)
number of electron 674.0000010 magnetization 43.3596317
augmentation part 200.2951200 magnetization 29.2219680
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.483493 electrons x Angstroem
Tr[quadrupol] -14396.545163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006839 eV
added-field ion interaction 31.473110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62375E+00 rms(broyden)= 0.62375E+00
rms(prec ) = 0.66386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
2.0201 2.0201 1.0034 1.0034 0.6367 0.6367 0.5675 0.5675 0.1169 0.3108
0.3108 0.2491 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.11857466
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403231.30595591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.39762547
PAW double counting = 62267.47098679 -60645.50129685
entropy T*S EENTRO = -0.01172326
eigenvalues EBANDS = -2450.37501216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.35983000 eV
energy without entropy = -390.34810674 energy(sigma->0) = -390.35592225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.2399621E+01 (-0.5256251E-01)
number of electron 674.0000010 magnetization 40.4934905
augmentation part 200.2839341 magnetization 27.1560985
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.447959 electrons x Angstroem
Tr[quadrupol] -14397.015847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005871 eV
added-field ion interaction 29.160052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60476E+00 rms(broyden)= 0.60476E+00
rms(prec ) = 0.63558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7772
2.2152 2.2152 1.2191 1.2191 0.6209 0.6209 0.6501 0.6501 0.1169 0.3143
0.3143 0.2710 0.2509 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.80648551
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403241.08364955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.79342842
PAW double counting = 62208.53194103 -60586.29245631
entropy T*S EENTRO = -0.01874401
eigenvalues EBANDS = -2439.34342776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.75945140 eV
energy without entropy = -392.74070739 energy(sigma->0) = -392.75320340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.3117693E+01 (-0.8697687E-01)
number of electron 674.0000010 magnetization 37.8546374
augmentation part 200.2800945 magnetization 25.6612955
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.413339 electrons x Angstroem
Tr[quadrupol] -14397.665082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004998 eV
added-field ion interaction 24.439957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56886E+00 rms(broyden)= 0.56885E+00
rms(prec ) = 0.59036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
2.5868 2.2551 1.3390 1.3390 0.6217 0.6217 0.6677 0.6677 0.1169 0.4098
0.3050 0.2995 0.2647 0.2027 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.08726277
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403255.48380513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.70148754
PAW double counting = 62134.80734869 -60512.27156691
entropy T*S EENTRO = -0.01884488
eigenvalues EBANDS = -2421.54599768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.87714434 eV
energy without entropy = -395.85829946 energy(sigma->0) = -395.87086271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.2540984E+01 (-0.5722133E-01)
number of electron 674.0000010 magnetization 33.2226696
augmentation part 200.2630192 magnetization 21.9930387
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.365183 electrons x Angstroem
Tr[quadrupol] -14398.341822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003901 eV
added-field ion interaction 20.503028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49571E+00 rms(broyden)= 0.49571E+00
rms(prec ) = 0.50733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
3.2786 2.3281 1.5023 1.5023 0.7505 0.7505 0.6289 0.6289 0.5160 0.1169
0.3435 0.3099 0.3099 0.2512 0.2044 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.15143047
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403268.72628341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.85813974
PAW double counting = 62076.99648226 -60454.15368229
entropy T*S EENTRO = -0.01624088
eigenvalues EBANDS = -2405.37494529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.41812813 eV
energy without entropy = -398.40188726 energy(sigma->0) = -398.41271451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12616
total energy-change (2. order) :-0.4482390E+01 (-0.1398206E+00)
number of electron 674.0000010 magnetization 27.4302786
augmentation part 200.1164868 magnetization 17.8225787
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.213388 electrons x Angstroem
Tr[quadrupol] -14399.919628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001332 eV
added-field ion interaction 10.707234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48452E+00 rms(broyden)= 0.48451E+00
rms(prec ) = 0.50938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
4.2821 2.3743 1.6216 1.6216 0.8174 0.8174 0.6308 0.6308 0.5159 0.5159
0.1169 0.3201 0.3012 0.3012 0.2548 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.35820577
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403298.90048207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50985070
PAW double counting = 61991.40916970 -60367.84819796
entropy T*S EENTRO = -0.01420713
eigenvalues EBANDS = -2367.26182856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90051828 eV
energy without entropy = -402.88631115 energy(sigma->0) = -402.89578257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13169
total energy-change (2. order) :-0.4007835E+01 (-0.1628367E+00)
number of electron 674.0000010 magnetization 22.6361740
augmentation part 199.9522456 magnetization 15.3490036
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.035151 electrons x Angstroem
Tr[quadrupol] -14402.514471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.239388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49457E+00 rms(broyden)= 0.49455E+00
rms(prec ) = 0.52469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
4.8619 2.4146 1.6768 1.6768 0.8533 0.8533 0.6294 0.6294 0.5537 0.5537
0.1169 0.3266 0.3004 0.3004 0.2627 0.2308 0.2050 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41287907
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403339.06824595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40347163
PAW double counting = 61892.36499543 -60268.12825914
entropy T*S EENTRO = -0.02480812
eigenvalues EBANDS = -2316.71535716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.90835298 eV
energy without entropy = -406.88354486 energy(sigma->0) = -406.90008360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12360
total energy-change (2. order) :-0.1971467E+01 (-0.8655648E-01)
number of electron 674.0000010 magnetization 21.8134375
augmentation part 199.9051416 magnetization 16.7700960
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.209776 electrons x Angstroem
Tr[quadrupol] -14404.523851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction -14.907256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51739E+00 rms(broyden)= 0.51738E+00
rms(prec ) = 0.53181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
4.8226 2.4021 1.6655 1.6655 0.8576 0.8576 0.6294 0.6294 0.5563 0.5563
0.1169 0.3284 0.3027 0.3027 0.2611 0.2380 0.2040 0.1978 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.74376062
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403368.87811302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84585684
PAW double counting = 61820.91307003 -60196.45491255
entropy T*S EENTRO = -0.02925215
eigenvalues EBANDS = -2273.86720127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87982025 eV
energy without entropy = -408.85056809 energy(sigma->0) = -408.87006953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.3476577E+00 (-0.4107172E-02)
number of electron 674.0000010 magnetization 23.1627163
augmentation part 199.8970547 magnetization 18.5341508
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.278322 electrons x Angstroem
Tr[quadrupol] -14405.142086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002266 eV
added-field ion interaction -12.304629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50307E+00 rms(broyden)= 0.50307E+00
rms(prec ) = 0.51915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
4.8041 2.3529 1.6397 1.6397 0.8430 0.8843 0.8843 0.6287 0.6287 0.5743
0.5743 0.1169 0.3354 0.3010 0.3010 0.2918 0.2504 0.2038 0.1986 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.34540874
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403372.43658445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52623275
PAW double counting = 61810.36203655 -60185.91509515
entropy T*S EENTRO = -0.02720586
eigenvalues EBANDS = -2272.92924178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22747795 eV
energy without entropy = -409.20027208 energy(sigma->0) = -409.21840933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) : 0.3643397E+00 (-0.3994728E-02)
number of electron 674.0000010 magnetization 25.3162757
augmentation part 199.9171789 magnetization 19.8782265
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.241213 electrons x Angstroem
Tr[quadrupol] -14404.595571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction -7.785253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49496E+00 rms(broyden)= 0.49496E+00
rms(prec ) = 0.52046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
4.8085 2.3314 1.8686 1.6277 1.6277 0.9047 0.9047 0.6278 0.6278 0.5894
0.5894 0.1169 0.3648 0.3648 0.3049 0.3049 0.2688 0.2549 0.2027 0.1989
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86534866
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403364.97224259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85827453
PAW double counting = 61829.68489508 -60205.27524853
entropy T*S EENTRO = -0.03102208
eigenvalues EBANDS = -2284.84011456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86313823 eV
energy without entropy = -408.83211615 energy(sigma->0) = -408.85279754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) : 0.4304108E+00 (-0.7946403E-02)
number of electron 674.0000010 magnetization 30.3119713
augmentation part 199.9429174 magnetization 23.5095632
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.194475 electrons x Angstroem
Tr[quadrupol] -14403.816249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -3.375575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44618E+00 rms(broyden)= 0.44617E+00
rms(prec ) = 0.47822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0343
5.2716 4.1677 2.3227 1.6419 1.6419 1.0128 1.0128 0.6272 0.6272 0.6964
0.6964 0.5252 0.1169 0.3928 0.3162 0.3041 0.3041 0.2603 0.2508 0.2030
0.1986 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27562196
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403355.46837511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30950534
PAW double counting = 61854.63742658 -60230.26787948
entropy T*S EENTRO = -0.02602335
eigenvalues EBANDS = -2298.73997466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43272746 eV
energy without entropy = -408.40670411 energy(sigma->0) = -408.42405301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13336
total energy-change (2. order) : 0.1927377E+00 (-0.2532383E-01)
number of electron 674.0000010 magnetization 33.4322037
augmentation part 199.9440586 magnetization 24.2187604
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.153508 electrons x Angstroem
Tr[quadrupol] -14402.901343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000689 eV
added-field ion interaction -2.206488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49138E+00 rms(broyden)= 0.49136E+00
rms(prec ) = 0.50205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
6.0200 5.2311 2.3498 1.6108 1.6108 1.0727 1.0727 0.6274 0.6274 0.6894
0.6894 0.5008 0.5008 0.1169 0.3337 0.3088 0.2945 0.2945 0.2505 0.2394
0.2029 0.1986 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44512660
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403349.66178793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97306901
PAW double counting = 61898.18465117 -60273.82200998
entropy T*S EENTRO = -0.01077546
eigenvalues EBANDS = -2306.19523444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.23998977 eV
energy without entropy = -408.22921430 energy(sigma->0) = -408.23639794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) : 0.3086466E+00 (-0.6715309E-02)
number of electron 674.0000010 magnetization 26.1016477
augmentation part 199.9490562 magnetization 16.1069953
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.105767 electrons x Angstroem
Tr[quadrupol] -14402.060750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -1.204695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60352E+00 rms(broyden)= 0.60352E+00
rms(prec ) = 0.60888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
6.2143 2.8604 2.2815 1.6831 1.6831 0.7925 1.0474 1.0474 0.6275 0.6275
0.7079 0.7079 0.5324 0.4364 0.1169 0.3376 0.3054 0.2970 0.2970 0.2507
0.2461 0.2029 0.1986 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44728125
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403340.40872668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51508250
PAW double counting = 61921.89736974 -60297.58156787
entropy T*S EENTRO = -0.00802239
eigenvalues EBANDS = -2316.63973101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.93134321 eV
energy without entropy = -407.92332082 energy(sigma->0) = -407.92866908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13187
total energy-change (2. order) :-0.1294644E+01 (-0.2967651E-01)
number of electron 674.0000010 magnetization 17.4797068
augmentation part 199.9334866 magnetization 9.6828761
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.268554 electrons x Angstroem
Tr[quadrupol] -14404.821434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002110 eV
added-field ion interaction -3.058854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50146E+00 rms(broyden)= 0.50145E+00
rms(prec ) = 0.51767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
10.4348 2.0166 2.0166 2.1650 1.8008 1.8008 1.0840 1.0840 0.6277 0.6277
0.7245 0.7245 0.5675 0.5675 0.1169 0.3603 0.3143 0.3017 0.3017 0.2538
0.2503 0.2029 0.1991 0.1991 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59133944
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403370.57144126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93707404
PAW double counting = 61865.09070391 -60240.72840592
entropy T*S EENTRO = -0.01693892
eigenvalues EBANDS = -2284.37528941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22598686 eV
energy without entropy = -409.20904794 energy(sigma->0) = -409.22034055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14663
total energy-change (2. order) :-0.6939451E+00 (-0.5877500E-01)
number of electron 674.0000010 magnetization 11.8183441
augmentation part 199.9028157 magnetization 8.0730428
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.491191 electrons x Angstroem
Tr[quadrupol] -14407.533629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007058 eV
added-field ion interaction -27.577649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60423E+00 rms(broyden)= 0.60420E+00
rms(prec ) = 0.61074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
13.4223 2.2595 2.2595 2.1199 1.8790 1.8790 1.0962 1.0962 0.6277 0.6277
0.7273 0.7273 0.5777 0.5777 0.1169 0.3498 0.3498 0.3037 0.2978 0.2978
0.2536 0.2495 0.2030 0.1987 0.1650 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.06759603
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403404.46302691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07564225
PAW double counting = 61808.27415085 -60184.20759931
entropy T*S EENTRO = -0.02381641
eigenvalues EBANDS = -2225.48984973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91993198 eV
energy without entropy = -409.89611557 energy(sigma->0) = -409.91199318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12516
total energy-change (2. order) :-0.1213951E+01 (-0.1689739E-01)
number of electron 674.0000010 magnetization 5.9027319
augmentation part 199.8926512 magnetization 4.1648687
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.612151 electrons x Angstroem
Tr[quadrupol] -14409.034915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010963 eV
added-field ion interaction -23.410331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54172E+00 rms(broyden)= 0.54170E+00
rms(prec ) = 0.56431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
15.2573 2.3065 2.3065 2.1247 1.9039 1.9039 1.0931 1.0931 0.6277 0.6277
0.7072 0.7072 0.5944 0.5944 0.1169 0.3490 0.3490 0.3068 0.3008 0.3008
0.2737 0.2533 0.2494 0.2029 0.1986 0.1649 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.23100948
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403407.73249551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71338276
PAW double counting = 61793.58300806 -60169.91624570
entropy T*S EENTRO = 0.00640980
eigenvalues EBANDS = -2225.86592284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13388269 eV
energy without entropy = -411.14029250 energy(sigma->0) = -411.13601929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.5105285E+00 (-0.1271785E-01)
number of electron 674.0000010 magnetization 5.4737979
augmentation part 199.9162186 magnetization 4.4987292
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.702215 electrons x Angstroem
Tr[quadrupol] -14410.696472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014426 eV
added-field ion interaction -20.569185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29903E+00 rms(broyden)= 0.29903E+00
rms(prec ) = 0.32774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
15.3515 2.3089 2.3089 2.1166 1.9028 1.9028 1.0940 1.0940 0.6277 0.6277
0.7078 0.7078 0.6004 0.6004 0.1169 0.3456 0.3456 0.3042 0.2908 0.2908
0.2311 0.2311 0.2539 0.2489 0.2030 0.1988 0.1650 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.06869259
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403414.01380055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10332643
PAW double counting = 61763.20523045 -60139.73588480
entropy T*S EENTRO = 0.01227762
eigenvalues EBANDS = -2222.13122424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64441124 eV
energy without entropy = -411.65668886 energy(sigma->0) = -411.64850378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.3088529E-01 (-0.1020650E-02)
number of electron 674.0000010 magnetization 6.1175864
augmentation part 199.9276472 magnetization 5.2235307
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.699441 electrons x Angstroem
Tr[quadrupol] -14410.837326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014312 eV
added-field ion interaction -18.401045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26118E+00 rms(broyden)= 0.26117E+00
rms(prec ) = 0.28199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
15.9253 2.4456 2.4456 1.9790 1.9509 1.9509 1.0907 1.0907 0.6858 0.6858
0.6278 0.6278 0.7141 0.7141 0.5973 0.5973 0.1169 0.3877 0.3805 0.3071
0.3032 0.3032 0.2650 0.2533 0.2483 0.2030 0.1987 0.1649 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.23694605
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403411.52837714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10652238
PAW double counting = 61763.66832834 -60140.29058047
entropy T*S EENTRO = 0.00963691
eigenvalues EBANDS = -2226.66297328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61352595 eV
energy without entropy = -411.62316286 energy(sigma->0) = -411.61673825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.1338745E+00 (-0.1375586E-02)
number of electron 674.0000010 magnetization 5.0520805
augmentation part 199.9631440 magnetization 4.1315483
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.652255 electrons x Angstroem
Tr[quadrupol] -14410.336149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012446 eV
added-field ion interaction -15.213582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27898E+00 rms(broyden)= 0.27898E+00
rms(prec ) = 0.30157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
18.5040 2.3897 2.3897 2.1556 2.1556 1.7153 1.1666 1.1666 0.9548 0.9548
0.6278 0.6278 0.6565 0.6565 0.5827 0.5827 0.4907 0.1169 0.3735 0.3084
0.3054 0.3054 0.2857 0.2538 0.2489 0.1649 0.2030 0.1873 0.1986 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.42627497
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403396.37196754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89187254
PAW double counting = 61787.11052781 -60164.09672107
entropy T*S EENTRO = 0.01206839
eigenvalues EBANDS = -2244.56642681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74740045 eV
energy without entropy = -411.75946884 energy(sigma->0) = -411.75142325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.3403696E+00 (-0.3148417E-02)
number of electron 674.0000010 magnetization 2.9018299
augmentation part 200.0342016 magnetization 2.1504026
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.604186 electrons x Angstroem
Tr[quadrupol] -14409.016614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010679 eV
added-field ion interaction -32.119038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21468E+00 rms(broyden)= 0.21468E+00
rms(prec ) = 0.24523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
20.9508 2.3886 2.3886 2.1764 2.1764 1.5964 1.3881 1.3881 1.0174 1.0174
0.6278 0.6278 0.6412 0.6412 0.5525 0.5525 0.5328 0.4333 0.1169 0.3559
0.3088 0.3042 0.3042 0.2683 0.2537 0.2482 0.2030 0.1987 0.1649 0.1876
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.52258598
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403368.36172747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33284252
PAW double counting = 61816.58620215 -60194.27751377
entropy T*S EENTRO = 0.00689897
eigenvalues EBANDS = -2254.74402966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08777003 eV
energy without entropy = -412.09466900 energy(sigma->0) = -412.09006969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.3302923E+00 (-0.2706236E-02)
number of electron 674.0000010 magnetization 2.4991150
augmentation part 200.0799234 magnetization 2.1443261
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.579356 electrons x Angstroem
Tr[quadrupol] -14408.648871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009820 eV
added-field ion interaction -37.713391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11644E+00 rms(broyden)= 0.11643E+00
rms(prec ) = 0.12542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
21.5323 2.4031 2.4031 2.2046 2.2046 1.5653 1.5653 1.5300 1.0921 1.0921
0.6278 0.6278 0.6747 0.6747 0.6071 0.5236 0.5236 0.4920 0.1169 0.3893
0.3289 0.3096 0.3053 0.3053 0.2613 0.2505 0.2497 0.2030 0.1987 0.1875
0.1649 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.92909317
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403351.65134753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84575731
PAW double counting = 61812.63718978 -60190.65160069
entropy T*S EENTRO = 0.00030180
eigenvalues EBANDS = -2265.37442746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41806236 eV
energy without entropy = -412.41836416 energy(sigma->0) = -412.41816296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.3412266E+00 (-0.1596986E-02)
number of electron 674.0000010 magnetization 2.0150200
augmentation part 200.1091119 magnetization 1.7507111
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.513421 electrons x Angstroem
Tr[quadrupol] -14407.875095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007712 eV
added-field ion interaction -36.485025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11404E+00 rms(broyden)= 0.11404E+00
rms(prec ) = 0.13273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
21.9838 2.5834 2.5834 2.1236 2.1236 1.6670 1.6670 1.4907 1.1147 1.1147
0.6277 0.6277 0.7037 0.7037 0.5936 0.5325 0.5325 0.4963 0.4963 0.1169
0.3644 0.3254 0.3023 0.3023 0.3049 0.2547 0.2547 0.2473 0.2030 0.1987
0.1649 0.1876 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.15956717
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403329.00732328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39680485
PAW double counting = 61812.24198920 -60190.40270619
entropy T*S EENTRO = -0.00018051
eigenvalues EBANDS = -2288.99441143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75928894 eV
energy without entropy = -412.75910843 energy(sigma->0) = -412.75922877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10886
total energy-change (2. order) :-0.1014965E+00 (-0.1168040E-02)
number of electron 674.0000010 magnetization 1.6116948
augmentation part 200.1256001 magnetization 1.4444889
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.455519 electrons x Angstroem
Tr[quadrupol] -14407.077842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006070 eV
added-field ion interaction -32.370356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80067E-01 rms(broyden)= 0.80065E-01
rms(prec ) = 0.93273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
22.3954 2.7669 2.7669 2.0968 2.0968 1.6905 1.6905 1.5607 1.1100 1.1100
0.6277 0.6277 0.7602 0.7602 0.6251 0.6251 0.5307 0.5307 0.5179 0.1169
0.4048 0.3480 0.3073 0.3073 0.3006 0.2837 0.2548 0.2502 0.2470 0.2030
0.1987 0.1876 0.1649 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.27587754
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403305.64701775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17938665
PAW double counting = 61818.04693232 -60196.36093435
entropy T*S EENTRO = -0.00154536
eigenvalues EBANDS = -2316.20045576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86078546 eV
energy without entropy = -412.85924010 energy(sigma->0) = -412.86027034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.1419464E+00 (-0.9921484E-03)
number of electron 674.0000010 magnetization 1.4574524
augmentation part 200.1363922 magnetization 1.3614691
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.405651 electrons x Angstroem
Tr[quadrupol] -14406.223283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004814 eV
added-field ion interaction -27.616295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72964E-01 rms(broyden)= 0.72962E-01
rms(prec ) = 0.78810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
22.5043 2.7946 2.7946 2.0921 2.0921 1.7069 1.7069 1.6693 1.0941 1.0941
0.6277 0.6277 0.7491 0.7491 0.7057 0.7057 0.5417 0.5417 0.4702 0.4702
0.1169 0.3561 0.3135 0.3135 0.2992 0.2992 0.2577 0.2524 0.2479 0.1649
0.2030 0.1876 0.1987 0.2004 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.03119436
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403280.79076103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93069938
PAW double counting = 61821.43322043 -60199.82505515
entropy T*S EENTRO = -0.00185643
eigenvalues EBANDS = -2345.62714466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00273184 eV
energy without entropy = -413.00087541 energy(sigma->0) = -413.00211303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11132
total energy-change (2. order) :-0.9108245E-01 (-0.7767692E-03)
number of electron 674.0000010 magnetization 1.5524904
augmentation part 200.1460274 magnetization 1.4773069
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.356927 electrons x Angstroem
Tr[quadrupol] -14405.347239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003727 eV
added-field ion interaction -23.234307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57739E-01 rms(broyden)= 0.57737E-01
rms(prec ) = 0.60596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
22.5133 2.7904 2.7904 2.0807 2.0807 1.8406 1.6924 1.6924 1.0728 1.0728
1.0327 0.6277 0.6277 0.7371 0.7371 0.6109 0.6109 0.5717 0.4870 0.4870
0.1169 0.4082 0.3552 0.3136 0.3023 0.3023 0.2935 0.2545 0.2519 0.2473
0.2030 0.1987 0.1876 0.1649 0.1738 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.41426929
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403256.77186468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75114973
PAW double counting = 61822.55585657 -60200.96565431
entropy T*S EENTRO = -0.00226291
eigenvalues EBANDS = -2373.92227923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09381429 eV
energy without entropy = -413.09155137 energy(sigma->0) = -413.09305998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.5111663E-01 (-0.6152986E-03)
number of electron 674.0000010 magnetization 1.3548416
augmentation part 200.1530584 magnetization 1.2456445
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.316290 electrons x Angstroem
Tr[quadrupol] -14404.616444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002927 eV
added-field ion interaction -19.645294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57993E-01 rms(broyden)= 0.57992E-01
rms(prec ) = 0.60982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
22.6202 2.9959 2.9959 2.0908 2.0908 2.1921 1.6082 1.6082 1.4283 1.0868
1.0868 0.7774 0.7774 0.6277 0.6277 0.6465 0.6465 0.5261 0.5261 0.4881
0.4881 0.1169 0.3674 0.3259 0.3089 0.3022 0.3022 0.2736 0.2548 0.2512
0.2469 0.2030 0.1987 0.1876 0.1649 0.1732 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.00408294
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403238.03919471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64636894
PAW double counting = 61822.89147218 -60201.27781550
entropy T*S EENTRO = -0.00165482
eigenvalues EBANDS = -2396.21516120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14493092 eV
energy without entropy = -413.14327610 energy(sigma->0) = -413.14437931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12342
total energy-change (2. order) :-0.9402500E-01 (-0.1513785E-02)
number of electron 674.0000010 magnetization 0.7163419
augmentation part 200.1637975 magnetization 0.6026914
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.239241 electrons x Angstroem
Tr[quadrupol] -14403.227590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction -13.432084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56726E-01 rms(broyden)= 0.56725E-01
rms(prec ) = 0.61605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
22.8011 3.1390 3.1390 2.5263 2.1209 2.1209 1.6285 1.6285 1.5827 1.1331
1.1331 0.7934 0.7934 0.6277 0.6277 0.6224 0.6224 0.5821 0.5821 0.5154
0.5154 0.4466 0.1169 0.3600 0.3202 0.3081 0.3017 0.3017 0.2686 0.2542
0.2503 0.2455 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.21854482
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403203.89707792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45427536
PAW double counting = 61825.80443571 -60204.17379547
entropy T*S EENTRO = -0.00152868
eigenvalues EBANDS = -2436.49078100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23895591 eV
energy without entropy = -413.23742723 energy(sigma->0) = -413.23844635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.7998175E-01 (-0.1016833E-02)
number of electron 674.0000010 magnetization 0.3019048
augmentation part 200.1719394 magnetization 0.2720219
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.182607 electrons x Angstroem
Tr[quadrupol] -14402.147405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000976 eV
added-field ion interaction -7.528202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39760E-01 rms(broyden)= 0.39759E-01
rms(prec ) = 0.41568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
22.7709 5.5708 2.6127 2.6127 2.1294 2.1294 1.6566 1.6566 1.6866 1.1575
1.1575 0.8080 0.8080 0.6277 0.6277 0.7377 0.6293 0.6293 0.5637 0.5637
0.5049 0.5049 0.1169 0.3722 0.3422 0.3117 0.3036 0.3036 0.2986 0.2667
0.2526 0.2513 0.2450 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12312570
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403175.72002606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29079747
PAW double counting = 61830.13734087 -60208.51926296
entropy T*S EENTRO = -0.00206504
eigenvalues EBANDS = -2470.47581890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31893767 eV
energy without entropy = -413.31687262 energy(sigma->0) = -413.31824932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12025
total energy-change (2. order) :-0.9834685E-01 (-0.9976403E-03)
number of electron 674.0000010 magnetization 0.2311859
augmentation part 200.1745027 magnetization 0.2378575
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.145088 electrons x Angstroem
Tr[quadrupol] -14401.040040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000616 eV
added-field ion interaction -4.682769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37985E-01 rms(broyden)= 0.37984E-01
rms(prec ) = 0.43124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
22.7261 6.9412 2.7050 2.7050 2.1293 2.1293 1.7077 1.6485 1.6485 1.1212
1.1212 0.8697 0.8697 0.6277 0.6277 0.7210 0.7210 0.6446 0.6446 0.5369
0.5024 0.5024 0.4501 0.1169 0.3607 0.3358 0.3081 0.3033 0.3033 0.2893
0.2595 0.2538 0.2503 0.2450 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96891832
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403151.79759968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15208335
PAW double counting = 61834.62678352 -60212.95997241
entropy T*S EENTRO = -0.00202287
eigenvalues EBANDS = -2497.25244601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41728452 eV
energy without entropy = -413.41526165 energy(sigma->0) = -413.41661023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.4942576E-01 (-0.3225256E-03)
number of electron 674.0000010 magnetization -0.0500203
augmentation part 200.1715977 magnetization -0.0502958
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.144363 electrons x Angstroem
Tr[quadrupol] -14400.711218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction -4.228654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22915E-01 rms(broyden)= 0.22914E-01
rms(prec ) = 0.25711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
23.0115 8.0544 2.7554 2.7554 2.1294 2.1294 1.8353 1.6490 1.6490 1.1132
1.1132 1.0724 1.0724 0.6277 0.6277 0.7547 0.7547 0.5879 0.5879 0.5636
0.5636 0.5058 0.5058 0.1169 0.3860 0.3579 0.3160 0.3030 0.3030 0.3044
0.2753 0.2557 0.2531 0.2493 0.2442 0.2030 0.1987 0.1876 0.1649 0.1732
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.42303951
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403146.15295928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11549140
PAW double counting = 61834.94262247 -60213.21122531
entropy T*S EENTRO = -0.00184511
eigenvalues EBANDS = -2503.42880520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46671028 eV
energy without entropy = -413.46486517 energy(sigma->0) = -413.46609524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.3432327E-01 (-0.1389297E-03)
number of electron 674.0000010 magnetization -0.2613243
augmentation part 200.1679547 magnetization -0.2161763
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.158917 electrons x Angstroem
Tr[quadrupol] -14400.733533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000739 eV
added-field ion interaction -4.654965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19985E-01 rms(broyden)= 0.19985E-01
rms(prec ) = 0.21039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
23.1879 8.4942 2.7840 2.7840 2.1278 2.1278 1.9507 1.6425 1.6425 1.2358
1.2358 1.1021 1.1021 0.6277 0.6277 0.7681 0.7681 0.6197 0.6197 0.5586
0.5586 0.4944 0.4944 0.5013 0.1169 0.3706 0.3467 0.3087 0.3087 0.3021
0.3021 0.2733 0.2537 0.2526 0.2479 0.2447 0.2030 0.1987 0.1876 0.1649
0.1732 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99659979
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403147.84566227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10287997
PAW double counting = 61834.02970630 -60212.27159536
entropy T*S EENTRO = -0.00167959
eigenvalues EBANDS = -2501.35825364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50103355 eV
energy without entropy = -413.49935396 energy(sigma->0) = -413.50047368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.2825990E-01 (-0.9633950E-04)
number of electron 674.0000010 magnetization -0.1678125
augmentation part 200.1661742 magnetization -0.0827324
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.173854 electrons x Angstroem
Tr[quadrupol] -14400.779250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction -5.092518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22579E-01 rms(broyden)= 0.22579E-01
rms(prec ) = 0.23166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
23.1498 9.1718 2.8601 2.8601 2.1314 2.1314 2.1525 1.6718 1.6718 1.4012
1.4012 1.1424 1.1424 0.6277 0.6277 0.7603 0.7603 0.6896 0.6896 0.5778
0.5522 0.5522 0.5027 0.5027 0.1169 0.3906 0.3662 0.3305 0.3207 0.3019
0.3019 0.3005 0.2698 0.2548 0.2511 0.2480 0.2438 0.2030 0.1987 0.1876
0.1649 0.1732 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55890127
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403149.92839130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09274476
PAW double counting = 61834.91189278 -60213.16108651
entropy T*S EENTRO = -0.00154097
eigenvalues EBANDS = -2498.84878473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52929345 eV
energy without entropy = -413.52775247 energy(sigma->0) = -413.52877979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.3905609E-01 (-0.1052100E-03)
number of electron 674.0000010 magnetization -0.0932637
augmentation part 200.1639396 magnetization -0.0266711
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.187223 electrons x Angstroem
Tr[quadrupol] -14400.724584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction -6.042704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12867E-01 rms(broyden)= 0.12867E-01
rms(prec ) = 0.13549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
23.1584 10.2516 3.0010 3.0010 2.1314 2.1314 2.3159 1.6600 1.6600 1.5289
1.5289 1.1138 1.1138 0.8080 0.8080 0.6277 0.6277 0.7265 0.7265 0.5872
0.5872 0.5370 0.5370 0.5006 0.5006 0.1169 0.3792 0.3590 0.3282 0.3038
0.3038 0.3021 0.3021 0.2698 0.2544 0.2513 0.2472 0.2442 0.2030 0.1987
0.1876 0.1649 0.1732 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60857382
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403151.70318884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07714835
PAW double counting = 61838.24755256 -60216.51384709
entropy T*S EENTRO = -0.00157151
eigenvalues EBANDS = -2496.12998808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56834953 eV
energy without entropy = -413.56677802 energy(sigma->0) = -413.56782570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10889
total energy-change (2. order) :-0.4089440E-01 (-0.4428177E-04)
number of electron 674.0000010 magnetization -0.1180864
augmentation part 200.1605214 magnetization -0.0743996
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.196676 electrons x Angstroem
Tr[quadrupol] -14400.704039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001132 eV
added-field ion interaction -6.347799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93328E-02 rms(broyden)= 0.93324E-02
rms(prec ) = 0.10419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
23.4525 10.2824 1.9897 1.9897 2.4497 2.4497 1.9101 1.5669 1.5669 1.4947
1.0271 1.0271 0.7952 0.7952 0.5798 0.5798 0.6281 0.5702 0.5702 0.4796
0.4796 0.3852 0.1441 0.3639 0.3329 0.3329 0.1667 0.1730 0.1872 0.1962
0.1962 0.2045 0.3116 0.2988 0.2929 0.2699 0.2536 0.2451 0.2506 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30337323
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403152.90074701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04894483
PAW double counting = 61839.55287324 -60217.82536653
entropy T*S EENTRO = -0.00166130
eigenvalues EBANDS = -2494.63363165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60924394 eV
energy without entropy = -413.60758263 energy(sigma->0) = -413.60869017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9761
total energy-change (2. order) :-0.1212927E-01 (-0.1550688E-04)
number of electron 674.0000010 magnetization -0.1183987
augmentation part 200.1572578 magnetization -0.0760084
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.207859 electrons x Angstroem
Tr[quadrupol] -14400.761058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction -7.328924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83398E-02 rms(broyden)= 0.83394E-02
rms(prec ) = 0.94415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
23.3792 10.7901 2.6677 2.0087 2.0087 2.2460 2.2460 1.5574 1.5574 1.1832
1.1122 1.1122 0.9313 0.9313 0.5971 0.5971 0.6601 0.6601 0.6430 0.5233
0.5233 0.4185 0.1457 0.3653 0.3430 0.3430 0.1667 0.1730 0.1875 0.1982
0.1982 0.2043 0.3233 0.3022 0.2930 0.2831 0.2697 0.2453 0.2531 0.2483
0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32211597
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403155.78824916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04940640
PAW double counting = 61838.34839614 -60216.60347339
entropy T*S EENTRO = -0.00171597
eigenvalues EBANDS = -2490.79482446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62137321 eV
energy without entropy = -413.61965724 energy(sigma->0) = -413.62080122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9570
total energy-change (2. order) :-0.2007660E-01 (-0.1117136E-04)
number of electron 674.0000010 magnetization -0.0777677
augmentation part 200.1556032 magnetization -0.0406854
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.216954 electrons x Angstroem
Tr[quadrupol] -14400.827525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -7.649607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80185E-02 rms(broyden)= 0.80183E-02
rms(prec ) = 0.88828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
23.2341 11.1428 2.9188 2.0136 2.0136 2.2678 2.2678 1.5650 1.5650 1.3291
1.3291 1.0709 1.0709 0.8390 0.6192 0.6192 0.6783 0.6783 0.6606 0.5240
0.5240 0.4880 0.4036 0.3619 0.3441 0.3441 0.1480 0.3185 0.1667 0.1731
0.1876 0.2012 0.2012 0.2064 0.3020 0.2877 0.2771 0.2680 0.2530 0.2455
0.2492 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00131922
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403157.90295338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03698992
PAW double counting = 61837.04275311 -60215.29647975
entropy T*S EENTRO = -0.00175755
eigenvalues EBANDS = -2488.36829263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64144981 eV
energy without entropy = -413.63969226 energy(sigma->0) = -413.64086396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9295
total energy-change (2. order) :-0.1014077E-01 (-0.7721770E-05)
number of electron 674.0000010 magnetization -0.0339354
augmentation part 200.1551756 magnetization -0.0082978
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.223109 electrons x Angstroem
Tr[quadrupol] -14400.423038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001456 eV
added-field ion interaction -16.520382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55858E-02 rms(broyden)= 0.55856E-02
rms(prec ) = 0.62699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
23.1419 11.4498 3.1896 2.0155 2.0155 2.3337 2.3337 1.5748 1.5748 1.5364
1.5364 1.1049 1.1049 0.6251 0.6251 0.7256 0.7256 0.7214 0.7214 0.5735
0.5353 0.5353 0.4143 0.1486 0.3658 0.3466 0.3466 0.3398 0.1667 0.1731
0.1876 0.2015 0.2015 0.2069 0.3149 0.3005 0.2864 0.2742 0.2682 0.2527
0.2458 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.13046499
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403159.38316689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03193265
PAW double counting = 61835.48198489 -60213.73223661
entropy T*S EENTRO = -0.00177375
eigenvalues EBANDS = -2478.02576712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65159058 eV
energy without entropy = -413.64981683 energy(sigma->0) = -413.65099933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8906
total energy-change (2. order) :-0.5328833E-02 (-0.6752015E-05)
number of electron 674.0000010 magnetization -0.0209912
augmentation part 200.1555003 magnetization -0.0075987
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.231897 electrons x Angstroem
Tr[quadrupol] -14400.271528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001573 eV
added-field ion interaction -20.630540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55203E-02 rms(broyden)= 0.55200E-02
rms(prec ) = 0.77516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
23.1148 11.6578 3.6548 2.0151 2.0151 2.3421 2.3421 1.6692 1.6692 1.5573
1.5573 1.1189 1.1189 0.8136 0.8136 0.6267 0.6267 0.6493 0.6493 0.5900
0.5900 0.5330 0.5330 0.3923 0.1451 0.3682 0.3426 0.3426 0.1667 0.1730
0.1874 0.1959 0.1959 0.2029 0.3167 0.3167 0.2913 0.2913 0.2699 0.2699
0.2451 0.2527 0.2489 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.02019073
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403160.52326556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02878378
PAW double counting = 61833.75640090 -60212.00397868
entropy T*S EENTRO = -0.00178165
eigenvalues EBANDS = -2472.78024019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65691941 eV
energy without entropy = -413.65513776 energy(sigma->0) = -413.65632553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7627
total energy-change (2. order) :-0.2015547E-02 (-0.2711735E-05)
number of electron 674.0000010 magnetization -0.0217786
augmentation part 200.1553402 magnetization -0.0127194
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.237131 electrons x Angstroem
Tr[quadrupol] -14400.232185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction -22.511255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42593E-02 rms(broyden)= 0.42591E-02
rms(prec ) = 0.60798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
15.3673 11.4874 3.1979 2.5771 1.9854 1.9854 1.8689 1.5721 1.4017 1.4017
1.1308 0.9027 0.9027 0.6996 0.6650 0.6650 0.5779 0.5779 0.5951 0.4484
0.4053 0.1410 0.3693 0.3592 0.1663 0.1730 0.1874 0.1945 0.1945 0.3271
0.3012 0.3012 0.3004 0.2782 0.2678 0.2408 0.2624 0.2449 0.2475 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.13940317
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403161.52910688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02866841
PAW double counting = 61832.94262104 -60211.19024989
entropy T*S EENTRO = -0.00178233
eigenvalues EBANDS = -2469.89545974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65893496 eV
energy without entropy = -413.65715263 energy(sigma->0) = -413.65834085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6351
total energy-change (2. order) : 0.1090707E-03 (-0.1044550E-05)
number of electron 674.0000010 magnetization -0.0356143
augmentation part 200.1555552 magnetization -0.0257008
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.236328 electrons x Angstroem
Tr[quadrupol] -14400.204846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001634 eV
added-field ion interaction -23.140097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20117E-02 rms(broyden)= 0.20112E-02
rms(prec ) = 0.23665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
15.3434 11.4655 3.7719 2.7048 2.0065 2.0065 1.9587 1.7122 1.3666 1.3666
1.1908 0.8881 0.8881 0.7141 0.7141 0.7281 0.7104 0.5752 0.5752 0.5792
0.4529 0.1104 0.3774 0.3774 0.3526 0.1664 0.1721 0.1738 0.1868 0.1980
0.3220 0.2964 0.2964 0.2989 0.2771 0.2685 0.2403 0.2523 0.2445 0.2470
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.51057270
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403161.51298354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02934096
PAW double counting = 61833.09671424 -60211.34481869
entropy T*S EENTRO = -0.00176832
eigenvalues EBANDS = -2469.28285449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65882589 eV
energy without entropy = -413.65705757 energy(sigma->0) = -413.65823645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6721
total energy-change (2. order) :-0.1140952E-02 (-0.1344903E-05)
number of electron 674.0000010 magnetization -0.0302039
augmentation part 200.1556623 magnetization -0.0193866
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.241296 electrons x Angstroem
Tr[quadrupol] -14400.219755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001703 eV
added-field ion interaction -24.346450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23540E-02 rms(broyden)= 0.23537E-02
rms(prec ) = 0.24787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
15.3938 11.5837 4.1241 2.7595 2.0175 2.0175 2.0108 1.7110 1.4063 1.4063
1.1572 1.0524 0.8870 0.8870 0.6841 0.6841 0.6814 0.5705 0.5705 0.5802
0.1136 0.4536 0.4244 0.3763 0.3763 0.3434 0.1664 0.1728 0.1751 0.1865
0.1977 0.3201 0.3028 0.2887 0.2887 0.2742 0.2688 0.2389 0.2526 0.2477
0.2458 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.30415032
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403162.82691041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03075971
PAW double counting = 61832.38073038 -60210.62877779
entropy T*S EENTRO = -0.00176281
eigenvalues EBANDS = -2466.76512749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65996684 eV
energy without entropy = -413.65820403 energy(sigma->0) = -413.65937924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6605
total energy-change (2. order) :-0.6918532E-03 (-0.7694802E-06)
number of electron 674.0000010 magnetization -0.0121229
augmentation part 200.1557818 magnetization -0.0037354
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.244443 electrons x Angstroem
Tr[quadrupol] -14400.284534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001748 eV
added-field ion interaction -23.934670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18584E-02 rms(broyden)= 0.18581E-02
rms(prec ) = 0.19444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
15.6269 11.8534 4.5428 2.7811 2.0044 2.0044 2.0730 1.7067 1.4877 1.4877
1.1810 1.1810 0.8881 0.8881 0.7498 0.7011 0.7011 0.6919 0.5653 0.5653
0.5780 0.4536 0.1158 0.3885 0.3724 0.3724 0.1664 0.1729 0.1751 0.1865
0.1977 0.3294 0.3163 0.3077 0.2931 0.2346 0.2795 0.2675 0.2675 0.2527
0.2479 0.2456 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.71588523
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403163.66425788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03174450
PAW double counting = 61832.15083291 -60210.40006245
entropy T*S EENTRO = -0.00177114
eigenvalues EBANDS = -2466.34000113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66065869 eV
energy without entropy = -413.65888755 energy(sigma->0) = -413.66006831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.2792747E-03 (-0.5311822E-06)
number of electron 674.0000010 magnetization -0.0063087
augmentation part 200.1557788 magnetization -0.0020069
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.246077 electrons x Angstroem
Tr[quadrupol] -14400.329256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001772 eV
added-field ion interaction -23.360442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11251E-02 rms(broyden)= 0.11246E-02
rms(prec ) = 0.14066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
15.6316 11.8788 5.0084 2.7868 1.9882 1.9882 2.0853 1.7163 1.5247 1.5247
1.2429 1.2429 0.9195 0.9195 0.8552 0.7271 0.6609 0.6609 0.5607 0.5607
0.6079 0.5573 0.4535 0.1134 0.3835 0.3776 0.3543 0.1663 0.1728 0.1745
0.1866 0.1977 0.3240 0.2976 0.2976 0.3002 0.2884 0.2345 0.2694 0.2694
0.2527 0.2477 0.2458 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.29008968
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403164.02161990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03236876
PAW double counting = 61832.24536214 -60210.49515525
entropy T*S EENTRO = -0.00177465
eigenvalues EBANDS = -2466.55718000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66093797 eV
energy without entropy = -413.65916331 energy(sigma->0) = -413.66034642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5050
total energy-change (2. order) :-0.2130108E-03 (-0.2455714E-06)
number of electron 674.0000010 magnetization -0.0070428
augmentation part 200.1556467 magnetization -0.0044027
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.247156 electrons x Angstroem
Tr[quadrupol] -14400.377874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001787 eV
added-field ion interaction -22.725510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86514E-03 rms(broyden)= 0.86446E-03
rms(prec ) = 0.11385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
13.1724 11.9008 5.4407 2.4198 1.7564 1.7564 2.0830 1.7867 1.7867 1.4370
0.9439 0.8267 0.8267 0.7750 0.6335 0.6335 0.6733 0.6733 0.5855 0.4614
0.1185 0.3906 0.3783 0.1664 0.1731 0.1769 0.1861 0.2134 0.3472 0.3271
0.3271 0.3134 0.2948 0.2859 0.2730 0.2682 0.2579 0.2415 0.2483 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.92500646
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403164.37182049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03307122
PAW double counting = 61832.33149765 -60210.58152080
entropy T*S EENTRO = -0.00177673
eigenvalues EBANDS = -2466.84257954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66115098 eV
energy without entropy = -413.65937425 energy(sigma->0) = -413.66055873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) :-0.2461780E-03 (-0.3753568E-06)
number of electron 674.0000010 magnetization -0.0061958
augmentation part 200.1555100 magnetization -0.0039044
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.245592 electrons x Angstroem
Tr[quadrupol] -14401.065497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001765 eV
added-field ion interaction -9.392113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21795E-02 rms(broyden)= 0.21791E-02
rms(prec ) = 0.31736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
13.1954 11.8874 5.4957 2.4314 1.7334 1.7334 2.0682 1.8749 1.8749 1.5708
0.8401 0.8401 0.9474 0.7792 0.6268 0.6268 0.6685 0.6685 0.6195 0.5566
0.0703 0.4627 0.3886 0.1733 0.1662 0.1662 0.3664 0.1869 0.3289 0.3289
0.3179 0.3179 0.2246 0.2953 0.2828 0.2403 0.2449 0.2483 0.2586 0.2693
0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.25842568
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403164.79186717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03379552
PAW double counting = 61832.39153996 -60210.64181506
entropy T*S EENTRO = -0.00177214
eigenvalues EBANDS = -2479.75667520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66139716 eV
energy without entropy = -413.65962502 energy(sigma->0) = -413.66080644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3580
total energy-change (2. order) :-0.3336125E-04 (-0.6382234E-07)
number of electron 674.0000010 magnetization -0.0043580
augmentation part 200.1555136 magnetization -0.0024503
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.245027 electrons x Angstroem
Tr[quadrupol] -14401.403972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001756 eV
added-field ion interaction -2.790883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20032E-02 rms(broyden)= 0.20029E-02
rms(prec ) = 0.29592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
13.1378 11.9397 5.4953 1.7657 1.7657 2.4504 1.9159 1.9159 1.9936 1.6938
1.0268 0.8721 0.8721 0.7923 0.7923 0.5951 0.5951 0.6598 0.6598 0.6268
0.0678 0.4666 0.4055 0.3793 0.1665 0.1665 0.1733 0.1869 0.3367 0.3367
0.3285 0.3285 0.2209 0.2954 0.2863 0.2816 0.2404 0.2448 0.2483 0.2585
0.2704 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85966452
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403164.89016890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03388527
PAW double counting = 61832.43889833 -60210.68940443
entropy T*S EENTRO = -0.00177236
eigenvalues EBANDS = -2486.25950420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66143052 eV
energy without entropy = -413.65965815 energy(sigma->0) = -413.66083973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2716
total energy-change (2. order) :-0.5638845E-05 (-0.1639371E-07)
number of electron 674.0000010 magnetization -0.0043580
augmentation part 200.1555136 magnetization -0.0024503
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.245309 electrons x Angstroem
Tr[quadrupol] -14401.553803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001760 eV
added-field ion interaction 0.133544 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78408751
Ewald energy TEWEN = 353208.89633794
-Hartree energ DENC = -403164.91610234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03384109
PAW double counting = 61832.46380047 -60210.71437793
entropy T*S EENTRO = -0.00177523
eigenvalues EBANDS = -2489.15788099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66143616 eV
energy without entropy = -413.65966093 energy(sigma->0) = -413.66084441
--------------------------------------------------------------------------------------------------------
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 -73.7999 2 -73.7885 3 -73.7948 4 -73.8019 5 -73.8008
6 -73.8025 7 -73.7994 8 -73.8038 9 -73.8060 10 -73.7899
11 -73.7981 12 -73.7868 13 -73.8021 14 -73.7952 15 -73.8048
16 -73.7954 17 -74.3109 18 -74.3252 19 -74.3073 20 -74.3131
21 -74.3069 22 -74.3225 23 -74.3098 24 -74.3315 25 -74.3156
26 -74.3113 27 -74.3145 28 -74.3093 29 -74.3247 30 -74.3168
31 -74.3167 32 -74.3242 33 -74.3332 34 -74.3087 35 -74.3407
36 -74.3151 37 -74.3067 38 -74.3007 39 -74.3117 40 -74.3120
41 -74.3170 42 -74.3153 43 -74.3187 44 -74.3142 45 -74.3056
46 -74.3152 47 -74.3381 48 -74.3039 49 -73.8110 50 -73.7788
51 -73.8301 52 -73.7996 53 -73.8456 54 -73.7750 55 -73.8141
56 -73.8030 57 -73.7966 58 -73.7991 59 -73.7961 60 -73.8156
61 -73.8098 62 -73.8472 63 -73.7830 64 -73.7988 65 -38.0922
66 -38.5006 67 -39.4828 68 -40.0355 69 -75.3591 70 -76.0503
71 -77.6757 72 -76.8106 73 -95.1989
E-fermi : -0.1476 XC(G=0): -5.1448 alpha+bet : -5.3836
Fermi energy: -0.1476049852
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1743 1.00000
2 -21.6088 1.00000
3 -20.6297 1.00000
4 -18.6775 1.00000
5 -11.2080 1.00000
6 -9.7469 1.00000
7 -8.7469 1.00000
8 -8.7255 1.00000
9 -8.3822 1.00000
10 -7.9104 1.00000
11 -7.9088 1.00000
12 -7.9074 1.00000
13 -7.9041 1.00000
14 -7.9032 1.00000
15 -7.8984 1.00000
16 -7.7066 1.00000
17 -7.3287 1.00000
18 -7.2686 1.00000
19 -7.2223 1.00000
20 -6.9773 1.00000
21 -6.9762 1.00000
22 -6.9730 1.00000
23 -6.8347 1.00000
24 -6.8337 1.00000
25 -6.8330 1.00000
26 -6.8278 1.00000
27 -6.8201 1.00000
28 -6.8159 1.00000
29 -6.8148 1.00000
30 -6.8119 1.00000
31 -6.8116 1.00000
32 -6.3733 1.00000
33 -6.3718 1.00000
34 -6.3698 1.00000
35 -6.0864 1.00000
36 -6.0786 1.00000
37 -6.0727 1.00000
38 -6.0715 1.00000
39 -6.0699 1.00000
40 -6.0668 1.00000
41 -6.0644 1.00000
42 -6.0616 1.00000
43 -6.0605 1.00000
44 -6.0589 1.00000
45 -6.0568 1.00000
46 -6.0543 1.00000
47 -6.0542 1.00000
48 -6.0484 1.00000
49 -6.0474 1.00000
50 -5.9755 1.00000
51 -5.9661 1.00000
52 -5.9642 1.00000
53 -5.9096 1.00000
54 -5.9033 1.00000
55 -5.9026 1.00000
56 -5.8996 1.00000
57 -5.8985 1.00000
58 -5.8941 1.00000
59 -5.7797 1.00000
60 -5.7234 1.00000
61 -5.7141 1.00000
62 -5.7070 1.00000
63 -5.7063 1.00000
64 -5.6999 1.00000
65 -5.6235 1.00000
66 -5.5872 1.00000
67 -5.5833 1.00000
68 -5.5781 1.00000
69 -5.5780 1.00000
70 -5.5767 1.00000
71 -5.5740 1.00000
72 -5.2420 1.00000
73 -5.2359 1.00000
74 -5.2342 1.00000
75 -5.2313 1.00000
76 -5.2300 1.00000
77 -5.2288 1.00000
78 -5.1682 1.00000
79 -5.1503 1.00000
80 -5.1368 1.00000
81 -5.0917 1.00000
82 -5.0804 1.00000
83 -5.0792 1.00000
84 -5.0717 1.00000
85 -5.0674 1.00000
86 -5.0636 1.00000
87 -5.0363 1.00000
88 -5.0319 1.00000
89 -5.0296 1.00000
90 -5.0256 1.00000
91 -5.0256 1.00000
92 -5.0246 1.00000
93 -4.8356 1.00000
94 -4.7882 1.00000
95 -4.6371 1.00000
96 -4.6319 1.00000
97 -4.6188 1.00000
98 -4.6145 1.00000
99 -4.6114 1.00000
100 -4.5979 1.00000
101 -4.5747 1.00000
102 -4.5692 1.00000
103 -4.5656 1.00000
104 -4.5613 1.00000
105 -4.5597 1.00000
106 -4.5579 1.00000
107 -4.5570 1.00000
108 -4.5536 1.00000
109 -4.5531 1.00000
110 -4.5501 1.00000
111 -4.5457 1.00000
112 -4.5229 1.00000
113 -4.4902 1.00000
114 -4.4317 1.00000
115 -4.4255 1.00000
116 -4.4241 1.00000
117 -4.4229 1.00000
118 -4.4193 1.00000
119 -4.4127 1.00000
120 -4.1618 1.00000
121 -4.1464 1.00000
122 -4.1415 1.00000
123 -4.1371 1.00000
124 -4.1283 1.00000
125 -4.1262 1.00000
126 -4.1184 1.00000
127 -4.1176 1.00000
128 -4.1096 1.00000
129 -4.0503 1.00000
130 -4.0497 1.00000
131 -4.0430 1.00000
132 -4.0077 1.00000
133 -3.9879 1.00000
134 -3.9835 1.00000
135 -3.9765 1.00000
136 -3.9752 1.00000
137 -3.9662 1.00000
138 -3.9637 1.00000
139 -3.8495 1.00000
140 -3.8365 1.00000
141 -3.8337 1.00000
142 -3.8315 1.00000
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144 -3.8175 1.00000
145 -3.8124 1.00000
146 -3.8114 1.00000
147 -3.8098 1.00000
148 -3.7000 1.00000
149 -3.6985 1.00000
150 -3.6115 1.00000
151 -3.6035 1.00000
152 -3.6018 1.00000
153 -3.5949 1.00000
154 -3.5916 1.00000
155 -3.5875 1.00000
156 -3.5226 1.00000
157 -3.5073 1.00000
158 -3.4982 1.00000
159 -3.4844 1.00000
160 -3.4397 1.00000
161 -3.3490 1.00000
162 -3.3464 1.00000
163 -3.3436 1.00000
164 -3.3382 1.00000
165 -3.3350 1.00000
166 -3.3306 1.00000
167 -3.2458 1.00000
168 -3.2406 1.00000
169 -3.2384 1.00000
170 -3.2355 1.00000
171 -3.2240 1.00000
172 -3.2237 1.00000
173 -3.2132 1.00000
174 -3.1805 1.00000
175 -3.1732 1.00000
176 -3.1695 1.00000
177 -3.1612 1.00000
178 -3.1585 1.00000
179 -3.1536 1.00000
180 -3.1489 1.00000
181 -3.1464 1.00000
182 -3.1452 1.00000
183 -3.1400 1.00000
184 -3.1358 1.00000
185 -3.1343 1.00000
186 -3.1337 1.00000
187 -3.1308 1.00000
188 -3.1299 1.00000
189 -3.1236 1.00000
190 -3.1212 1.00000
191 -3.1149 1.00000
192 -3.1136 1.00000
193 -3.1047 1.00000
194 -3.0781 1.00000
195 -3.0149 1.00000
196 -3.0078 1.00000
197 -3.0030 1.00000
198 -3.0012 1.00000
199 -2.9934 1.00000
200 -2.9845 1.00000
201 -2.9525 1.00000
202 -2.9448 1.00000
203 -2.9342 1.00000
204 -2.9290 1.00000
205 -2.9278 1.00000
206 -2.8877 1.00000
207 -2.8743 1.00000
208 -2.8544 1.00000
209 -2.8495 1.00000
210 -2.8419 1.00000
211 -2.8243 1.00000
212 -2.8184 1.00000
213 -2.8123 1.00000
214 -2.8070 1.00000
215 -2.6972 1.00000
216 -2.6087 1.00000
217 -2.4478 1.00000
218 -2.4433 1.00000
219 -2.4358 1.00000
220 -2.4314 1.00000
221 -2.4294 1.00000
222 -2.4250 1.00000
223 -2.3897 1.00000
224 -2.3807 1.00000
225 -2.3754 1.00000
226 -2.3730 1.00000
227 -2.3711 1.00000
228 -2.3644 1.00000
229 -2.3189 1.00000
230 -2.3133 1.00000
231 -2.3085 1.00000
232 -2.2945 1.00000
233 -2.2552 1.00000
234 -2.2394 1.00000
235 -2.2273 1.00000
236 -2.1726 1.00000
237 -2.1680 1.00000
238 -2.1663 1.00000
239 -2.1607 1.00000
240 -2.1594 1.00000
241 -2.1537 1.00000
242 -2.0837 1.00000
243 -2.0782 1.00000
244 -2.0737 1.00000
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spin component 2
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-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.75332
E6 (eV) : -19.9713
E8 (eV) : -17.7820
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388812.97056387991.30867************ -536.85687 -170.11694 5.45872
Hartree399071.33895398458.58650************ -324.78701 -158.64007 55.63021
E(xc) -2990.06887 -2990.81696 -3008.81893 -0.84777 -0.16290 -0.17331
Local ************************805777.49593 838.79608 331.89406 -74.18480
n-local 307.84086 308.08137 243.15748 -0.95213 2.21249 -1.15674
augment 3335.89935 3336.13696 3451.00840 0.85062 -0.82197 0.36790
Kinetic 9854.14458 9852.69940 10174.43789 23.43458 -6.46977 14.22513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69936 -39.58598 -26.66631 0.00277 0.00106 -0.01194
-------------------------------------------------------------------------------------
Total -66.33390 -67.17820 3.58890 -0.35974 -2.10405 0.15517
in kB -34.36474 -34.80214 1.85926 -0.18637 -1.09002 0.08039
external pressure = -22.44 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.594E+00 0.349E+00 0.287E+04 0.581E+00 -.309E+00 -.287E+04 0.151E-01 -.417E-01 -.101E+01 0.135E-02 -.740E-03 0.210E-01
0.241E+00 -.895E+00 0.287E+04 -.230E+00 0.892E+00 -.287E+04 -.668E-02 -.454E-03 -.986E+00 0.156E-02 -.304E-03 0.205E-01
0.208E+00 -.371E+00 0.287E+04 -.183E+00 0.386E+00 -.287E+04 -.263E-01 -.176E-01 -.104E+01 -.757E-03 -.224E-02 0.214E-01
0.103E+01 -.178E+01 0.287E+04 -.102E+01 0.179E+01 -.287E+04 -.954E-02 -.287E-02 -.103E+01 -.296E-02 -.625E-03 0.212E-01
0.504E+00 0.176E+01 0.287E+04 -.518E+00 -.174E+01 -.287E+04 0.197E-01 -.257E-01 -.105E+01 -.346E-03 0.122E-02 0.217E-01
0.386E+00 0.873E+00 0.287E+04 -.378E+00 -.860E+00 -.286E+04 -.604E-02 -.134E-01 -.110E+01 -.280E-02 -.396E-03 0.218E-01
-.627E+00 0.227E+01 0.287E+04 0.632E+00 -.223E+01 -.287E+04 -.560E-02 -.379E-01 -.106E+01 -.107E-02 -.111E-02 0.220E-01
0.116E+01 0.227E-01 0.287E+04 -.115E+01 -.364E-01 -.287E+04 -.894E-02 0.167E-01 -.105E+01 -.658E-04 0.126E-02 0.211E-01
-.269E+00 -.194E+01 0.287E+04 0.262E+00 0.194E+01 -.287E+04 0.107E-01 -.463E-02 -.102E+01 -.142E-02 0.119E-04 0.221E-01
-.162E+00 -.722E+00 0.287E+04 0.135E+00 0.746E+00 -.287E+04 0.303E-01 -.266E-01 -.102E+01 0.102E-02 0.120E-02 0.217E-01
-.123E+01 -.105E+01 0.287E+04 0.121E+01 0.104E+01 -.287E+04 0.227E-01 0.500E-02 -.989E+00 0.283E-02 0.578E-03 0.209E-01
0.407E+00 -.104E+01 0.288E+04 -.411E+00 0.107E+01 -.288E+04 0.722E-02 -.365E-01 -.103E+01 -.162E-02 -.312E-03 0.219E-01
-.117E+01 0.774E+00 0.287E+04 0.117E+01 -.794E+00 -.287E+04 -.135E-03 0.224E-01 -.106E+01 0.581E-04 -.551E-03 0.218E-01
-.518E+00 0.143E+01 0.287E+04 0.526E+00 -.141E+01 -.287E+04 -.118E-01 -.156E-01 -.104E+01 0.692E-04 -.817E-03 0.220E-01
-.417E+00 0.564E+00 0.287E+04 0.418E+00 -.577E+00 -.287E+04 -.102E-02 0.115E-01 -.992E+00 0.282E-02 0.124E-02 0.208E-01
0.732E+00 0.979E+00 0.287E+04 -.738E+00 -.967E+00 -.287E+04 0.919E-02 -.135E-01 -.104E+01 0.134E-02 0.160E-02 0.218E-01
0.347E+00 -.207E+01 0.106E+04 -.357E+00 0.208E+01 -.106E+04 0.991E-02 -.189E-01 -.365E+00 0.205E-02 -.476E-03 0.638E-01
-.186E+01 0.327E+00 0.107E+04 0.186E+01 -.285E+00 -.107E+04 -.709E-02 -.395E-01 -.428E+00 -.753E-03 -.665E-03 0.653E-01
-.245E+01 -.289E+01 0.107E+04 0.246E+01 0.292E+01 -.107E+04 -.166E-01 -.249E-01 -.370E+00 -.403E-03 -.196E-02 0.665E-01
0.318E+01 0.673E+00 0.107E+04 -.317E+01 -.636E+00 -.107E+04 0.569E-02 -.338E-01 -.313E+00 0.101E-02 0.121E-02 0.644E-01
-.303E-01 0.118E+01 0.106E+04 0.320E-01 -.119E+01 -.106E+04 -.758E-02 0.680E-02 -.372E+00 0.164E-02 0.616E-03 0.646E-01
0.279E+01 0.402E+01 0.106E+04 -.272E+01 -.401E+01 -.106E+04 -.695E-01 -.447E-02 -.431E+00 0.854E-03 0.186E-02 0.652E-01
0.211E+00 -.176E+01 0.106E+04 -.179E+00 0.177E+01 -.106E+04 -.322E-01 -.157E-01 -.355E+00 -.130E-02 -.169E-03 0.674E-01
0.718E+00 0.239E+01 0.106E+04 -.646E+00 -.238E+01 -.106E+04 -.662E-01 -.443E-02 -.449E+00 -.147E-02 0.540E-03 0.660E-01
-.327E+01 0.192E+00 0.108E+04 0.325E+01 -.151E+00 -.108E+04 0.143E-01 -.270E-01 -.385E+00 -.187E-03 -.115E-02 0.648E-01
-.523E+00 -.549E+01 0.107E+04 0.521E+00 0.548E+01 -.107E+04 0.977E-02 0.118E-01 -.334E+00 -.173E-02 -.962E-03 0.662E-01
0.195E+01 0.792E+00 0.108E+04 -.195E+01 -.799E+00 -.108E+04 -.478E-02 0.190E-01 -.302E+00 -.677E-04 0.563E-03 0.640E-01
0.242E+01 -.458E+01 0.107E+04 -.243E+01 0.457E+01 -.107E+04 0.188E-01 0.481E-02 -.343E+00 0.837E-04 0.156E-03 0.641E-01
-.274E+01 0.370E+01 0.106E+04 0.272E+01 -.370E+01 -.106E+04 0.266E-01 0.766E-02 -.401E+00 -.726E-03 -.208E-03 0.643E-01
-.103E+00 0.484E+00 0.106E+04 0.715E-01 -.506E+00 -.106E+04 0.372E-01 0.237E-01 -.418E+00 0.181E-02 -.307E-05 0.631E-01
-.300E+00 0.546E+01 0.106E+04 0.253E+00 -.547E+01 -.106E+04 0.409E-01 0.417E-02 -.411E+00 0.134E-02 0.111E-02 0.633E-01
-.248E-01 -.244E+01 0.105E+04 0.254E-01 0.236E+01 -.105E+04 0.585E-02 0.805E-01 -.491E+00 -.212E-02 -.440E-03 0.657E-01
0.977E+01 0.169E+02 -.751E+03 -.974E+01 -.169E+02 0.751E+03 -.793E-01 -.111E-01 0.197E+00 0.188E-03 0.793E-03 0.613E-01
0.137E+02 -.519E+01 -.734E+03 -.137E+02 0.518E+01 0.734E+03 0.381E-01 0.185E-01 0.368E+00 0.632E-03 0.994E-03 0.609E-01
0.836E+01 0.907E+01 -.768E+03 -.838E+01 -.906E+01 0.768E+03 0.469E-01 0.243E-02 0.376E+00 -.724E-03 -.455E-03 0.623E-01
0.234E+01 -.430E+01 -.766E+03 -.236E+01 0.427E+01 0.766E+03 0.245E-01 0.358E-01 0.414E+00 -.770E-03 -.509E-03 0.624E-01
0.253E+01 0.134E+02 -.781E+03 -.251E+01 -.134E+02 0.780E+03 -.114E-01 0.214E-01 0.357E+00 0.758E-03 0.243E-03 0.618E-01
-.403E+01 -.559E+01 -.783E+03 0.403E+01 0.559E+01 0.782E+03 0.381E-02 0.927E-02 0.402E+00 -.162E-02 -.111E-02 0.639E-01
0.224E+01 0.598E+01 -.783E+03 -.224E+01 -.600E+01 0.783E+03 0.737E-03 0.215E-01 0.383E+00 -.175E-02 -.731E-03 0.637E-01
0.693E+01 -.574E+01 -.774E+03 -.691E+01 0.580E+01 0.774E+03 -.232E-01 -.768E-01 0.410E+00 0.177E-02 -.102E-03 0.614E-01
-.150E+02 -.748E+01 -.746E+03 0.150E+02 0.745E+01 0.746E+03 -.153E-01 0.311E-01 0.334E+00 -.681E-03 0.121E-03 0.635E-01
-.769E+01 0.135E+02 -.743E+03 0.777E+01 -.135E+02 0.742E+03 -.101E+00 0.408E-01 0.431E+00 0.108E-02 0.992E-03 0.618E-01
-.184E+01 -.788E+01 -.718E+03 0.183E+01 0.788E+01 0.718E+03 0.802E-02 -.221E-01 0.293E+00 0.792E-03 0.107E-02 0.627E-01
-.899E+01 0.516E+01 -.770E+03 0.899E+01 -.524E+01 0.770E+03 -.175E-01 0.115E+00 0.411E+00 -.528E-03 -.144E-03 0.624E-01
-.654E+01 -.151E+02 -.755E+03 0.653E+01 0.152E+02 0.754E+03 0.207E-01 -.107E+00 0.447E+00 -.767E-03 -.306E-03 0.648E-01
-.184E+01 -.865E+00 -.788E+03 0.183E+01 0.876E+00 0.788E+03 0.182E-01 -.154E-01 0.357E+00 -.429E-03 -.109E-02 0.634E-01
0.381E+01 -.178E+02 -.771E+03 -.382E+01 0.178E+02 0.771E+03 0.727E-02 0.482E-01 0.252E+00 0.609E-03 0.508E-03 0.621E-01
-.284E+01 0.620E+01 -.784E+03 0.285E+01 -.619E+01 0.784E+03 -.159E-01 0.472E-04 0.359E+00 0.142E-02 -.338E-03 0.615E-01
0.894E+01 0.551E+02 -.242E+04 -.907E+01 -.557E+02 0.242E+04 0.159E+00 0.614E+00 0.176E+01 0.144E-02 0.117E-02 0.199E-01
0.236E+02 0.571E+02 -.261E+04 -.236E+02 -.573E+02 0.261E+04 0.325E-01 0.242E+00 0.931E+00 -.786E-03 -.998E-03 0.192E-01
0.643E+02 0.543E+02 -.251E+04 -.648E+02 -.551E+02 0.250E+04 0.612E+00 0.826E+00 0.226E+01 -.318E-03 -.259E-03 0.195E-01
-.106E+02 0.628E+02 -.258E+04 0.107E+02 -.629E+02 0.258E+04 -.208E-01 0.156E+00 0.800E+00 0.118E-02 0.323E-03 0.192E-01
0.199E+02 -.781E+02 -.246E+04 -.197E+02 0.790E+02 0.246E+04 -.278E+00 -.868E+00 0.215E+01 0.158E-02 0.132E-02 0.191E-01
0.112E+02 -.238E+02 -.262E+04 -.113E+02 0.238E+02 0.262E+04 0.688E-01 -.697E-01 0.851E+00 0.127E-02 0.389E-03 0.185E-01
0.500E+02 -.284E+02 -.257E+04 -.503E+02 0.287E+02 0.257E+04 0.374E+00 -.234E+00 0.119E+01 -.724E-03 0.492E-03 0.200E-01
0.793E+01 0.670E+01 -.264E+04 -.795E+01 -.669E+01 0.264E+04 0.199E-01 -.955E-02 0.937E+00 -.832E-03 -.796E-03 0.199E-01
0.114E+02 0.182E+02 -.264E+04 -.114E+02 -.183E+02 0.264E+04 0.486E-01 0.118E+00 0.933E+00 -.116E-02 -.160E-02 0.189E-01
-.370E+00 0.117E+02 -.262E+04 0.291E+00 -.117E+02 0.262E+04 0.817E-01 0.211E-01 0.957E+00 -.138E-02 -.557E-03 0.191E-01
-.249E+02 0.190E+02 -.263E+04 0.249E+02 -.190E+02 0.263E+04 -.208E-02 0.667E-01 0.891E+00 0.764E-03 -.311E-03 0.185E-01
-.712E+02 0.218E+02 -.252E+04 0.715E+02 -.220E+02 0.252E+04 -.401E+00 0.160E+00 0.787E+00 0.158E-03 0.113E-02 0.191E-01
-.124E+02 -.215E+02 -.263E+04 0.125E+02 0.215E+02 0.263E+04 -.480E-01 -.590E-01 0.927E+00 -.141E-02 -.127E-02 0.192E-01
-.410E+02 -.773E+02 -.247E+04 0.414E+02 0.775E+02 0.247E+04 -.396E+00 -.247E+00 0.496E+00 0.959E-03 0.883E-03 0.199E-01
-.640E+01 -.489E+02 -.262E+04 0.645E+01 0.491E+02 0.262E+04 -.483E-01 -.149E+00 0.917E+00 0.954E-03 -.948E-04 0.180E-01
-.341E+02 -.289E+02 -.261E+04 0.342E+02 0.289E+02 0.261E+04 -.345E-01 -.477E-01 0.944E+00 -.184E-02 0.700E-04 0.192E-01
-.220E+02 0.464E+02 -.257E+03 0.213E+02 -.443E+02 0.257E+03 -.435E+00 0.118E+01 0.711E+00 0.421E-04 0.105E-03 -.185E-02
-.405E+02 -.413E+02 -.252E+03 0.425E+02 0.436E+02 0.249E+03 -.247E+01 -.224E+01 0.483E+01 0.388E-04 0.136E-03 -.162E-02
-.355E+02 0.360E+02 -.309E+03 0.435E+02 -.396E+02 0.312E+03 -.727E+01 0.378E+01 -.244E+01 -.180E-03 0.159E-03 -.180E-02
0.208E+02 -.952E+02 -.325E+03 -.209E+02 0.104E+03 0.328E+03 0.293E+00 -.831E+01 -.221E+01 -.313E-04 -.659E-04 -.169E-02
-.442E+02 -.120E+03 -.168E+04 0.289E+02 0.118E+03 0.170E+04 0.164E+02 0.147E+01 -.233E+02 0.137E-03 0.376E-03 -.113E-01
0.172E+03 -.967E+00 -.181E+04 -.205E+03 -.219E+02 0.179E+04 0.321E+02 0.224E+02 0.172E+02 0.100E-04 0.551E-03 -.102E-01
-.269E+03 0.219E+03 -.160E+04 0.307E+03 -.243E+03 0.158E+04 -.368E+02 0.196E+02 0.161E+02 0.300E-03 0.882E-04 -.104E-01
0.244E+03 -.718E+02 -.164E+04 -.284E+03 0.892E+02 0.164E+04 0.406E+02 -.192E+02 0.124E+01 -.272E-03 0.432E-03 -.103E-01
-.588E+02 0.720E+01 -.175E+04 0.630E+02 -.418E+01 0.176E+04 -.649E+01 0.625E+00 -.125E+02 0.424E-03 0.178E-03 -.102E-01
-----------------------------------------------------------------------------------------------
-.360E+02 -.199E+02 -.312E+01 0.256E-12 -.853E-13 -.455E-12 0.360E+02 0.199E+02 0.474E+00 0.340E-03 0.183E-02 0.263E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00185 6.36668 0.02010 0.003222 -0.003047 -0.005247
9.61840 8.76696 0.01489 0.005905 -0.003575 0.003596
8.23291 6.36738 0.02110 -0.001772 -0.004824 -0.026587
6.84473 8.76754 0.02622 -0.000604 -0.002328 -0.011885
12.38674 3.96495 0.02149 0.005672 -0.001518 -0.008856
11.00414 1.56258 0.03029 -0.001407 -0.000404 -0.003770
9.61837 3.96490 0.02357 -0.001132 -0.003878 -0.017109
2.68949 1.56514 0.02144 -0.000437 0.004187 0.005089
15.15965 8.76677 0.02998 0.002863 -0.002114 -0.003037
13.77161 6.36782 0.01673 0.004012 -0.001761 -0.006641
12.38715 8.76602 0.02161 0.002709 -0.000978 0.004067
5.45869 6.36727 0.01661 0.001917 -0.006358 -0.014707
8.23099 1.56208 0.02649 0.000544 0.002275 -0.003199
6.84719 3.96352 0.02029 -0.002823 -0.000457 -0.008117
5.45988 1.56341 0.02663 0.002850 0.000228 -0.005325
4.07315 3.96384 0.01861 0.004442 -0.000143 -0.017608
12.38789 7.16178 2.31773 0.001965 -0.002185 0.001169
11.00473 4.75814 2.31790 -0.006085 0.001497 -0.007583
9.61946 7.16454 2.31423 -0.005135 0.002641 -0.005814
13.77338 4.76041 2.30745 0.014328 0.004357 0.011684
11.00429 9.56102 2.32260 -0.004264 -0.002560 0.008232
4.07916 2.36238 2.32305 0.000922 0.003679 -0.013318
8.23586 9.56666 2.31402 -0.001831 -0.006863 0.008133
12.39415 2.35779 2.32189 0.004733 0.008786 0.004352
8.23333 4.75960 2.31149 -0.003768 0.013571 -0.015187
6.84364 7.16180 2.31160 0.005894 0.002543 0.000125
5.45975 4.75826 2.30620 -0.005761 0.012624 0.013248
15.15975 7.15991 2.31535 0.007084 -0.005002 0.003035
9.61967 2.35561 2.32082 0.000465 0.003538 -0.000944
13.77288 9.56096 2.32627 0.007430 0.001580 -0.002664
6.84632 2.35962 2.32259 -0.005664 -0.004284 -0.008686
16.54735 9.55690 2.33288 0.004290 -0.007871 0.002916
5.46431 3.15453 4.57984 -0.040226 -0.008673 -0.074673
4.06855 5.55320 4.55345 0.017684 0.006118 -0.008227
2.68448 3.15283 4.57527 0.028868 0.010208 0.010213
12.38477 5.55114 4.57041 -0.000216 0.006012 -0.017592
6.84563 0.75600 4.58792 0.005678 0.006899 -0.018248
11.00244 7.95743 4.58234 0.004060 0.006143 -0.021038
4.07402 0.75991 4.58383 0.000205 -0.001042 -0.016324
13.77477 7.96342 4.57664 -0.004033 -0.010106 -0.007618
9.62407 5.55416 4.56538 -0.001921 0.001469 -0.033150
8.24294 3.15014 4.56819 -0.018295 0.021386 0.009600
6.84760 5.55866 4.55180 -0.000130 -0.020483 0.009194
11.00905 3.14376 4.57796 -0.017862 0.028091 -0.013317
8.23082 7.97515 4.56078 0.009262 -0.013285 -0.018299
1.30167 0.75677 4.58808 0.002647 -0.005144 -0.022309
5.45991 7.95524 4.58708 -0.001452 -0.010044 -0.015770
9.62016 0.75280 4.59088 -0.007776 0.004126 -0.018266
6.84607 3.93961 6.83501 0.034127 0.021778 0.059982
5.45396 1.54177 6.88797 0.019513 0.032197 -0.012821
4.04753 3.94421 6.84664 0.070260 0.025253 0.020480
8.23208 1.54554 6.88544 -0.000957 0.054762 0.053528
5.45737 6.35619 6.84123 0.001079 -0.035193 -0.000930
15.15465 8.75528 6.89225 0.006536 -0.001375 -0.007520
13.75598 6.36059 6.84214 0.000658 0.005682 0.008813
12.38566 8.75510 6.88793 -0.001647 0.006589 -0.011594
2.68035 1.54688 6.88811 0.004727 -0.002089 -0.015386
12.38074 3.95049 6.87990 0.000444 0.005361 -0.019108
11.00086 1.54846 6.89499 -0.001751 0.005944 -0.027086
9.63436 3.94945 6.86244 -0.126582 -0.020856 0.123696
9.61839 8.76043 6.88317 -0.001375 -0.002767 -0.024519
8.25116 6.38031 6.81641 -0.067023 -0.079367 0.050637
6.84756 8.76020 6.88696 -0.003369 -0.008083 -0.027849
11.00392 6.35660 6.88192 0.006367 0.001807 -0.043307
8.32006 3.64485 9.39159 -1.164358 3.203367 0.811567
8.13689 5.38791 8.72585 -0.418683 0.078345 1.198024
5.54282 4.82966 9.54926 0.713398 0.224151 0.341358
4.70461 6.16293 9.52298 0.172557 0.409416 0.322297
7.70891 4.97528 9.57802 1.153040 -1.107861 -4.444897
4.70898 5.23429 9.26541 -0.956756 -0.395821 -0.682720
8.68832 3.51825 10.83964 2.015449 -4.281174 -1.497766
6.32976 4.75399 11.43568 0.814318 -1.802952 0.149027
7.70626 4.22270 11.58480 -2.287027 3.639858 4.052553
-----------------------------------------------------------------------------------
total drift: -0.000368 0.000113 -0.018446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.4147559554 eV
energy without entropy= -451.4129807272 energy(sigma->0) = -451.41416421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.203 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 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 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 0.365 0.274 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 7.835
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 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.274 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.215 7.798
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.209 7.786
52 0.375 0.215 7.203 7.793
53 0.364 0.215 7.209 7.788
54 0.375 0.213 7.205 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.375 0.218 7.207 7.800
61 0.376 0.216 7.201 7.794
62 0.381 0.226 7.216 7.823
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.793
65 0.727 0.279 0.126 1.132
66 1.120 0.629 0.302 2.051
67 1.169 0.670 0.362 2.202
68 1.191 0.646 0.361 2.198
69 0.154 0.621 0.000 0.775
70 0.147 0.643 0.000 0.790
71 0.156 0.631 0.000 0.787
72 0.157 0.619 0.000 0.775
73 0.526 0.678 0.119 1.323
--------------------------------------------------
tot 29.03 21.03 462.12 512.18
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): 5546.308
User time (sec): 4442.759
System time (sec): 1103.549
Elapsed time (sec): 5548.671
Maximum memory used (kb): 199832.
Average memory used (kb): N/A
Minor page faults: 556459
Major page faults: 8
Voluntary context switches: 2809