iterations/neb0_image03_iter54_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 2024.09.22 14:35:58
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 10 2.77 7 2.77 11 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 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 9 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.78 10 2.78 27 2.79 26 2.79
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 38 2.77 30 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 2.75 36 2.76 20 2.77 25 2.77 24 2.77 29 2.77 17 2.77 19 2.77
44 2.78 5 2.79 7 2.79 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 17 2.77 19 2.77 37 2.77 39 2.77 23 2.77 31 2.77 38 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77
20 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 18 2.77 29 2.77 22 2.77 46 2.77
32 2.77 6 2.79 8 2.80 5 2.81
25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.77 33 2.77 26 2.77
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 17 2.77 30 2.77 26 2.77 20 2.77 27 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 30 2.77 32 2.77 31 2.77 25 2.77 18 2.77 24 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 28 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 22 2.77 21 2.77 29 2.77 25 2.77 27 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.996 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77
23 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 22 2.75 49 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78
51 2.78 43 2.78 42 2.79 50 2.83
34 0.077 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 47 2.78
53 2.78 43 2.78 51 2.80 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 34 2.77 20 2.77 38 2.77 35 2.77
44 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 38 2.77 39 2.77 42 2.77 31 2.78
48 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 17 2.77 19 2.77 40 2.77 21 2.77 45 2.77 36 2.77
39 2.77 61 2.80 56 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 35 2.77 37 2.77 46 2.77 22 2.77 38 2.77
23 2.77 61 2.80 50 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 37 2.76 48 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.75 36 2.76 19 2.76 25 2.76 38 2.77 43 2.78 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.74 31 2.76 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78
60 2.78 33 2.79 43 2.79 52 2.81
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 41 2.78 49 2.78 34 2.78 53 2.78
33 2.78 62 2.79 42 2.79 45 2.79
44 0.829 0.327 0.158- 35 2.75 24 2.75 46 2.76 29 2.76 60 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.78 58 2.80 59 2.82
45 0.327 0.831 0.157- 62 2.75 23 2.75 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 40 2.77 43 2.77 28 2.77
26 2.77 34 2.78 63 2.81 54 2.81
48 0.828 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80
62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79
42 2.81
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80
51 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 64 2.77 59 2.77 55 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.411 0.235- 58 2.75 59 2.76 44 2.76 66 2.77 64 2.77 42 2.78 41 2.79 52 2.79
49 2.80 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.14 61 2.74 45 2.75 64 2.75 41 2.75 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.535 0.422 0.330- 69 1.02 71 1.55 66 1.66 73 1.96
66 0.465 0.570 0.301- 69 1.01 65 1.66 62 2.14 60 2.77
67 0.248 0.502 0.329- 70 0.97 68 1.56
68 0.107 0.642 0.327- 70 0.98 67 1.56
69 0.444 0.506 0.319- 66 1.01 65 1.02
70 0.153 0.544 0.318- 67 0.97 68 0.98
71 0.589 0.340 0.376- 65 1.55
72 0.348 0.457 0.402-
73 0.470 0.469 0.394- 65 1.96
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660663740 0.662980370 0.000814670
0.411032530 0.912890950 0.000665870
0.410958960 0.663073420 0.000876500
0.160738160 0.912934590 0.001003650
0.910648850 0.412983240 0.000907500
0.911056500 0.162712350 0.001251310
0.660895260 0.412926600 0.000966350
0.160948050 0.163030880 0.000906080
0.910751190 0.912985500 0.001144840
0.910483130 0.663113150 0.000691970
0.660697330 0.912948710 0.000836190
0.160865430 0.663007510 0.000706890
0.660873360 0.162771960 0.001063160
0.411164470 0.412709180 0.000888960
0.410951190 0.162728010 0.000940490
0.160888200 0.412741510 0.000699350
0.744242350 0.745919090 0.079834680
0.744596220 0.495605410 0.079877230
0.494626280 0.745988760 0.079798500
0.994216970 0.495780780 0.079532170
0.494629100 0.995731590 0.080006240
0.244775180 0.245774750 0.079908100
0.244550860 0.996200140 0.079655320
0.994701010 0.245658790 0.080054420
0.494803010 0.495491000 0.079697620
0.244313750 0.745848740 0.079661040
0.244408760 0.495554780 0.079297040
0.994289630 0.745796750 0.079736880
0.744703590 0.245455360 0.080051060
0.744267790 0.995836270 0.080137960
0.494751420 0.245540270 0.079981790
0.994544810 0.995502900 0.080392870
0.328091370 0.327845360 0.157062600
0.077414420 0.578476760 0.156520510
0.077471870 0.328164100 0.157435470
0.827618850 0.578304000 0.157409800
0.577895230 0.078513720 0.157938840
0.578013340 0.828679630 0.157785630
0.327868110 0.078870800 0.157789860
0.827508040 0.829487960 0.157557300
0.578752600 0.578633140 0.157093710
0.579630650 0.327610910 0.157137570
0.328073900 0.579009370 0.156326540
0.829488900 0.327328060 0.157583180
0.326834000 0.831168330 0.156882150
0.077997660 0.078726940 0.157963500
0.077794870 0.829133850 0.157728030
0.828495110 0.078311920 0.158098010
0.411694030 0.410353830 0.234096920
0.411700380 0.160538850 0.237205530
0.159800230 0.410392500 0.235089430
0.662093920 0.160679410 0.236778240
0.160980130 0.662475530 0.234632640
0.911050100 0.911618550 0.237352010
0.909139550 0.662538170 0.235463010
0.661050880 0.911728750 0.237184340
0.161179730 0.160957120 0.237106040
0.911140600 0.411462820 0.237027500
0.911652840 0.161103370 0.237424630
0.663722060 0.411074270 0.235345950
0.411286830 0.912776790 0.237025470
0.411501860 0.665964610 0.233992550
0.161206340 0.912643680 0.237166020
0.661505750 0.662001280 0.237139190
0.535341670 0.421713020 0.330012390
0.464804600 0.569991200 0.300538580
0.248453250 0.502119790 0.328604870
0.106817210 0.641861760 0.327444010
0.444285040 0.505562350 0.319489630
0.153307970 0.543791720 0.318022750
0.589441060 0.340111880 0.375883920
0.348138550 0.456977310 0.401771030
0.469883640 0.469392730 0.393685330
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66066374 0.66298037 0.00081467
0.41103253 0.91289095 0.00066587
0.41095896 0.66307342 0.00087650
0.16073816 0.91293459 0.00100365
0.91064885 0.41298324 0.00090750
0.91105650 0.16271235 0.00125131
0.66089526 0.41292660 0.00096635
0.16094805 0.16303088 0.00090608
0.91075119 0.91298550 0.00114484
0.91048313 0.66311315 0.00069197
0.66069733 0.91294871 0.00083619
0.16086543 0.66300751 0.00070689
0.66087336 0.16277196 0.00106316
0.41116447 0.41270918 0.00088896
0.41095119 0.16272801 0.00094049
0.16088820 0.41274151 0.00069935
0.74424235 0.74591909 0.07983468
0.74459622 0.49560541 0.07987723
0.49462628 0.74598876 0.07979850
0.99421697 0.49578078 0.07953217
0.49462910 0.99573159 0.08000624
0.24477518 0.24577475 0.07990810
0.24455086 0.99620014 0.07965532
0.99470101 0.24565879 0.08005442
0.49480301 0.49549100 0.07969762
0.24431375 0.74584874 0.07966104
0.24440876 0.49555478 0.07929704
0.99428963 0.74579675 0.07973688
0.74470359 0.24545536 0.08005106
0.74426779 0.99583627 0.08013796
0.49475142 0.24554027 0.07998179
0.99454481 0.99550290 0.08039287
0.32809137 0.32784536 0.15706260
0.07741442 0.57847676 0.15652051
0.07747187 0.32816410 0.15743547
0.82761885 0.57830400 0.15740980
0.57789523 0.07851372 0.15793884
0.57801334 0.82867963 0.15778563
0.32786811 0.07887080 0.15778986
0.82750804 0.82948796 0.15755730
0.57875260 0.57863314 0.15709371
0.57963065 0.32761091 0.15713757
0.32807390 0.57900937 0.15632654
0.82948890 0.32732806 0.15758318
0.32683400 0.83116833 0.15688215
0.07799766 0.07872694 0.15796350
0.07779487 0.82913385 0.15772803
0.82849511 0.07831192 0.15809801
0.41169403 0.41035383 0.23409692
0.41170038 0.16053885 0.23720553
0.15980023 0.41039250 0.23508943
0.66209392 0.16067941 0.23677824
0.16098013 0.66247553 0.23463264
0.91105010 0.91161855 0.23735201
0.90913955 0.66253817 0.23546301
0.66105088 0.91172875 0.23718434
0.16117973 0.16095712 0.23710604
0.91114060 0.41146282 0.23702750
0.91165284 0.16110337 0.23742463
0.66372206 0.41107427 0.23534595
0.41128683 0.91277679 0.23702547
0.41150186 0.66596461 0.23399255
0.16120634 0.91264368 0.23716602
0.66150575 0.66200128 0.23713919
0.53534167 0.42171302 0.33001239
0.46480460 0.56999120 0.30053858
0.24845325 0.50211979 0.32860487
0.10681721 0.64186176 0.32744401
0.44428504 0.50556235 0.31948963
0.15330797 0.54379172 0.31802275
0.58944106 0.34011188 0.37588392
0.34813855 0.45697731 0.40177103
0.46988364 0.46939273 0.39368533
position of ions in cartesian coordinates (Angst):
10.99991025 6.36563018 0.02366813
9.61764083 8.76515572 0.01934513
8.23197437 6.36652360 0.02546444
6.84289432 8.76557473 0.02915845
12.38562353 3.96527363 0.02636506
11.00277913 1.56228856 0.03635357
9.61631670 3.96472980 0.02807480
2.68816820 1.56534694 0.02632381
15.15849532 8.76606355 0.03326036
13.77036867 6.36690507 0.02010340
12.38596946 8.76571031 0.02429334
5.45884727 6.36589077 0.02053686
8.22935435 1.56286091 0.03088736
6.84637138 3.96264223 0.02582643
5.45824884 1.56243892 0.02732350
4.07176285 3.96295265 0.02031780
12.38630445 7.16196932 2.31939000
11.00262659 4.75857340 2.32062618
9.61922248 7.16263826 2.31833888
13.77111881 4.76025723 2.31060136
11.00369044 9.56055315 2.32437423
4.07623757 2.35981522 2.32152303
8.23369562 9.56505195 2.31417916
12.38994676 2.35870182 2.32577398
8.23256025 4.75747489 2.31540808
6.84325652 7.16129386 2.31434534
5.45681803 4.75808728 2.30377026
15.15787522 7.16079467 2.31654868
9.61712288 2.35674858 2.32567636
13.77198970 9.56155823 2.32820102
6.84639909 2.35756385 2.32366390
16.54493774 9.55835737 2.33560677
5.45491002 3.14781917 4.56304734
4.06504242 5.55426569 4.54729831
2.67808384 3.15087956 4.57388011
12.38152554 5.55260693 4.57313433
6.84230292 0.75385234 4.58850422
11.00211904 7.95659766 4.58405310
4.07225693 0.75728086 4.58417599
13.77272254 7.96435887 4.57741956
9.62419511 5.55576718 4.56395116
8.24240098 3.14556809 4.56522540
6.84703128 5.55937957 4.54166302
11.01098622 3.14285230 4.57817144
8.23111502 7.98049301 4.55780483
1.30117098 0.75589958 4.58922065
5.45876528 7.96095887 4.58237968
9.61955983 0.75191475 4.59312849
6.83918579 3.94002725 6.80108013
5.45441953 1.54141962 6.89139274
4.04667902 3.94039854 6.82991493
8.23128663 1.54276921 6.87897894
5.45716993 6.36078294 6.81664408
15.15423168 8.75293873 6.89564834
13.75228516 6.36138438 6.84076833
12.38312645 8.75399682 6.89077712
2.67924103 1.54543565 6.88850232
12.38264715 3.95067526 6.88622054
11.00047140 1.54683988 6.89775813
9.63738885 3.94694458 6.83736746
9.61982738 8.76405961 6.88616157
8.25402061 6.39428347 6.79804793
6.84647234 8.76278155 6.89024488
11.00381799 6.35622941 6.88946541
8.27302379 4.04909293 9.58765586
8.31295898 5.47279128 8.73137059
5.53805168 4.82112146 9.54676401
4.74239971 6.16285908 9.51303823
7.72830263 4.85417533 9.28194430
4.71419179 5.22123602 9.23932790
8.42046649 3.26559661 10.92033444
6.39300750 4.38768429 11.67241742
7.81160727 4.50689140 11.43750833
--------------------------------------------------------------------------------------------------------
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 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4229458E+04 (-0.2538969E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14410.060157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737795
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404406.64840564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24814008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00522657
eigenvalues EBANDS = 2469.21089331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.45759296 eV
energy without entropy = 4229.45236639 energy(sigma->0) = 4229.45585077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4333059E+04 (-0.3931801E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14410.060157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737795
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404406.64840564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24814008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00193035
eigenvalues EBANDS = -1863.84098555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.60144281 eV
energy without entropy = -103.59951246 energy(sigma->0) = -103.60079936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3228185E+03 (-0.3020308E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14410.060157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737795
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404406.64840564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24814008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01117357
eigenvalues EBANDS = -2186.67262757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.41998091 eV
energy without entropy = -426.43115448 energy(sigma->0) = -426.42370543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8545432E+01 (-0.8441263E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14410.060157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737795
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404406.64840564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24814008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01117305
eigenvalues EBANDS = -2195.21805860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96541247 eV
energy without entropy = -434.97658552 energy(sigma->0) = -434.96913682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.3023006E+00 (-0.3015173E+00)
number of electron 674.0000009 magnetization 69.8706186
augmentation part 188.3142414 magnetization 53.6424139
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14410.060157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99892E+01 rms(broyden)= 0.99889E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737795
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404406.64840564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24814008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01128116
eigenvalues EBANDS = -2195.52046734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.26771309 eV
energy without entropy = -435.27899426 energy(sigma->0) = -435.27147348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4679044E+02 (-0.1118443E+02)
number of electron 674.0000010 magnetization 67.2174818
augmentation part 199.3844453 magnetization 50.3358378
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.868163 electrons x Angstroem
Tr[quadrupol] -14396.661705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022050 eV
added-field ion interaction 7.353813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73534E+01 rms(broyden)= 0.73528E+01
rms(prec ) = 0.79151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.98405579
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403564.59684568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.96051044
PAW double counting = 52096.94953564 -50389.05365953
entropy T*S EENTRO = 0.00741014
eigenvalues EBANDS = -2912.86071334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47726956 eV
energy without entropy = -388.48467969 energy(sigma->0) = -388.47973960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.4323423E+03 (-0.4647644E+02)
number of electron 674.0000009 magnetization 65.7246415
augmentation part 181.1459953 magnetization 46.4724593
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.529082 electrons x Angstroem
Tr[quadrupol] -14402.202389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.247133 eV
added-field ion interaction -328.030539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15549E+02 rms(broyden)= 0.15549E+02
rms(prec ) = 0.20827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
1.0466 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1024.37462069
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404334.51060700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32681026
PAW double counting = 55936.11855368 -54260.51994015
entropy T*S EENTRO = 0.00495102
eigenvalues EBANDS = -2198.74637524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -820.81954975 eV
energy without entropy = -820.82450077 energy(sigma->0) = -820.82120009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) : 0.3229775E+03 (-0.1106255E+02)
number of electron 674.0000010 magnetization 62.8507064
augmentation part 195.4649389 magnetization 51.0382145
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.956343 electrons x Angstroem
Tr[quadrupol] -14411.012906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.111969 eV
added-field ion interaction 86.615471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92139E+01 rms(broyden)= 0.92136E+01
rms(prec ) = 0.10294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
1.3738 0.3149 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.15579396
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404117.06038086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.12479901
PAW double counting = 57925.78374301 -56274.58984162
entropy T*S EENTRO = -0.00621169
eigenvalues EBANDS = -2484.38240542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.84206662 eV
energy without entropy = -497.83585493 energy(sigma->0) = -497.83999606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.6158464E+02 (-0.6651437E+01)
number of electron 674.0000010 magnetization 60.2395083
augmentation part 199.3030093 magnetization 50.2764896
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.796051 electrons x Angstroem
Tr[quadrupol] -14389.248315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018539 eV
added-field ion interaction -28.119134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65403E+01 rms(broyden)= 0.65401E+01
rms(prec ) = 0.89732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.6744 0.6730 0.3629 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.51461943
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403493.78512317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80385715
PAW double counting = 60736.99660193 -59116.04151551
entropy T*S EENTRO = -0.01790627
eigenvalues EBANDS = -2905.86039861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.25742807 eV
energy without entropy = -436.23952180 energy(sigma->0) = -436.25145932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.5876557E+02 (-0.3848551E+01)
number of electron 674.0000010 magnetization 58.0178825
augmentation part 199.5965441 magnetization 42.0132888
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.364808 electrons x Angstroem
Tr[quadrupol] -14423.640842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.163606 eV
added-field ion interaction -62.365567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30605E+01 rms(broyden)= 0.30603E+01
rms(prec ) = 0.44183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.6977 0.7027 0.7027 0.3315 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.12311873
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404266.51924846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.27665906
PAW double counting = 61063.30206517 -59435.47696919
entropy T*S EENTRO = -0.00161341
eigenvalues EBANDS = -2051.32830682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.49185793 eV
energy without entropy = -377.49024452 energy(sigma->0) = -377.49132012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.9966819E+01 (-0.1921288E+01)
number of electron 674.0000010 magnetization 56.3447184
augmentation part 200.5833881 magnetization 41.0878825
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.578582 electrons x Angstroem
Tr[quadrupol] -14428.505898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009794 eV
added-field ion interaction -25.616260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46232E+01 rms(broyden)= 0.46228E+01
rms(prec ) = 0.61540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
2.1561 0.7403 0.5022 0.5022 0.1212 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.02623911
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404301.40062982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85810401
PAW double counting = 61554.25273278 -59928.86655883
entropy T*S EENTRO = -0.00626512
eigenvalues EBANDS = -2058.45473601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.45867689 eV
energy without entropy = -387.45241178 energy(sigma->0) = -387.45658852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9933
total energy-change (2. order) : 0.1703199E+02 (-0.5168569E+00)
number of electron 674.0000010 magnetization 55.2482376
augmentation part 200.7562388 magnetization 40.0546990
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.460206 electrons x Angstroem
Tr[quadrupol] -14423.123691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006196 eV
added-field ion interaction -20.375236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22382E+01 rms(broyden)= 0.22381E+01
rms(prec ) = 0.26810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.0670 0.5287 0.5287 0.5940 0.5940 0.1212 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.27086053
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404209.21768224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69040244
PAW double counting = 62361.65568927 -60745.46376772
entropy T*S EENTRO = -0.00909886
eigenvalues EBANDS = -2129.48552885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.42668844 eV
energy without entropy = -370.41758958 energy(sigma->0) = -370.42365549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) : 0.3499544E+00 (-0.1562638E+00)
number of electron 674.0000010 magnetization 54.1920567
augmentation part 200.9697785 magnetization 38.0044281
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.082689 electrons x Angstroem
Tr[quadrupol] -14417.555233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction -2.427423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14545E+01 rms(broyden)= 0.14545E+01
rms(prec ) = 0.16775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.0657 0.6088 0.6088 0.5430 0.5430 0.1212 0.3595 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22466973
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404085.50940862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93148822
PAW double counting = 62267.12322837 -60649.98556189
entropy T*S EENTRO = -0.01039416
eigenvalues EBANDS = -2270.98319268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.07673405 eV
energy without entropy = -370.06633988 energy(sigma->0) = -370.07326932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.4300971E+01 (-0.1403427E+00)
number of electron 674.0000010 magnetization 51.6736005
augmentation part 200.9917512 magnetization 35.8904237
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.086189 electrons x Angstroem
Tr[quadrupol] -14413.629554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 2.787320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12961E+01 rms(broyden)= 0.12961E+01
rms(prec ) = 0.13840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.1422 0.8944 0.8944 0.5873 0.4830 0.4830 0.1212 0.2947 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43939564
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404002.27300249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.48572319
PAW double counting = 62248.82751306 -60631.10540733
entropy T*S EENTRO = -0.01116938
eigenvalues EBANDS = -2360.87319447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.37770480 eV
energy without entropy = -374.36653542 energy(sigma->0) = -374.37398167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8385393E+01 (-0.2149751E+00)
number of electron 674.0000010 magnetization 49.2402170
augmentation part 201.0677447 magnetization 33.6199686
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.333650 electrons x Angstroem
Tr[quadrupol] -14407.580101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003257 eV
added-field ion interaction 19.749525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14285E+01 rms(broyden)= 0.14284E+01
rms(prec ) = 0.17216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.2566 1.0351 1.0351 0.7203 0.5532 0.5532 0.4312 0.1212 0.2702 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.39856115
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403886.84419188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.92316187
PAW double counting = 62402.50223181 -60785.35756708
entropy T*S EENTRO = -0.00743938
eigenvalues EBANDS = -2495.51029083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76309735 eV
energy without entropy = -382.75565797 energy(sigma->0) = -382.76061756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.4198042E+01 (-0.1592375E+00)
number of electron 674.0000010 magnetization 47.4214140
augmentation part 200.6663292 magnetization 32.3664687
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.468634 electrons x Angstroem
Tr[quadrupol] -14406.557700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006425 eV
added-field ion interaction 19.350168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.18364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.2094 0.9825 0.9825 0.9779 0.6073 0.6073 0.1212 0.4026 0.4026 0.2850
0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.99603571
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403897.96567880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93700716
PAW double counting = 62461.44085333 -60842.97218844
entropy T*S EENTRO = -0.00951881
eigenvalues EBANDS = -2487.52008607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.96113893 eV
energy without entropy = -386.95162012 energy(sigma->0) = -386.95796600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) :-0.2252053E+01 (-0.1023479E+00)
number of electron 674.0000010 magnetization 45.1558528
augmentation part 200.4051701 magnetization 29.9919360
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.408944 electrons x Angstroem
Tr[quadrupol] -14407.439800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004893 eV
added-field ion interaction 24.206373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11665E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.14766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
2.0924 1.7613 0.7097 0.7097 0.8244 0.7423 0.5091 0.5091 0.1212 0.2844
0.2370 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.85377249
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403925.46355664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.42234051
PAW double counting = 62381.36659520 -60761.00262071
entropy T*S EENTRO = -0.00719018
eigenvalues EBANDS = -2467.51496935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.21319171 eV
energy without entropy = -389.20600153 energy(sigma->0) = -389.21079498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.3396333E+01 (-0.1143220E+00)
number of electron 674.0000010 magnetization 42.7192605
augmentation part 200.2905295 magnetization 28.5925703
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.452699 electrons x Angstroem
Tr[quadrupol] -14407.609383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005996 eV
added-field ion interaction 29.497702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82529E+00 rms(broyden)= 0.82526E+00
rms(prec ) = 0.97765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
2.3873 1.7841 1.0447 0.7492 0.7492 0.7273 0.4963 0.4963 0.1212 0.3122
0.2569 0.2569 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.14399871
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403926.45548025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.80353725
PAW double counting = 62287.18119019 -60665.67037666
entropy T*S EENTRO = -0.00926565
eigenvalues EBANDS = -2473.73556561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.60952503 eV
energy without entropy = -392.60025938 energy(sigma->0) = -392.60643648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.3078605E+01 (-0.7614042E-01)
number of electron 674.0000010 magnetization 41.0116419
augmentation part 200.3990761 magnetization 27.8913719
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.640472 electrons x Angstroem
Tr[quadrupol] -14406.392136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012001 eV
added-field ion interaction 41.732926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72364E+00 rms(broyden)= 0.72363E+00
rms(prec ) = 0.82368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7287
2.3968 1.9194 0.8038 0.8038 0.8775 0.8775 0.5078 0.5078 0.1212 0.3375
0.3375 0.2841 0.2320 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.37321736
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403888.45358817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.31544311
PAW double counting = 62276.63687192 -60655.67468729
entropy T*S EENTRO = -0.01186315
eigenvalues EBANDS = -2524.00596042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.68812966 eV
energy without entropy = -395.67626651 energy(sigma->0) = -395.68417528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.2455824E+01 (-0.3767346E-01)
number of electron 674.0000010 magnetization 38.9479172
augmentation part 200.4912810 magnetization 26.5351036
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.725707 electrons x Angstroem
Tr[quadrupol] -14405.470674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015407 eV
added-field ion interaction 47.286832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71310E+00 rms(broyden)= 0.71309E+00
rms(prec ) = 0.80585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.3960 2.0641 0.8973 0.8973 0.8558 0.8558 0.5342 0.5342 0.4316 0.4316
0.1212 0.2940 0.2578 0.2393 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.92371731
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403861.42173476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.34307295
PAW double counting = 62219.96989981 -60598.85115646
entropy T*S EENTRO = -0.01313151
eigenvalues EBANDS = -2557.22705796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.14395365 eV
energy without entropy = -398.13082213 energy(sigma->0) = -398.13957647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.1922564E+01 (-0.4508523E-01)
number of electron 674.0000010 magnetization 33.4704856
augmentation part 200.5242750 magnetization 21.8679252
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.797855 electrons x Angstroem
Tr[quadrupol] -14404.609273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018623 eV
added-field ion interaction 47.226904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70014E+00 rms(broyden)= 0.70014E+00
rms(prec ) = 0.78504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
3.1219 2.1810 1.2846 1.2846 0.7535 0.7535 0.6460 0.6460 0.5288 0.5288
0.1212 0.3194 0.2737 0.2424 0.1939 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.86057284
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403842.98488680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.00686376
PAW double counting = 62149.85129811 -60528.28497561
entropy T*S EENTRO = -0.01293501
eigenvalues EBANDS = -2576.63489149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.06651721 eV
energy without entropy = -400.05358220 energy(sigma->0) = -400.06220554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13143
total energy-change (2. order) :-0.4003618E+01 (-0.2037298E+00)
number of electron 674.0000010 magnetization 28.6357659
augmentation part 200.4417057 magnetization 18.7914002
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.871061 electrons x Angstroem
Tr[quadrupol] -14403.993418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022198 eV
added-field ion interaction 51.560127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66305E+00 rms(broyden)= 0.66304E+00
rms(prec ) = 0.72224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
4.4046 2.1045 1.4382 1.4382 0.7591 0.7591 0.7040 0.7040 0.5219 0.5219
0.1212 0.3890 0.3055 0.2756 0.2418 0.1932 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.19022221
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403824.97695046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.24660146
PAW double counting = 61999.12562466 -60376.37870809
entropy T*S EENTRO = -0.01544921
eigenvalues EBANDS = -2601.39391261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07013506 eV
energy without entropy = -404.05468585 energy(sigma->0) = -404.06498532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12580
total energy-change (2. order) :-0.3212141E+01 (-0.1315322E+00)
number of electron 674.0000010 magnetization 24.6308737
augmentation part 200.2723843 magnetization 16.6384609
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.812160 electrons x Angstroem
Tr[quadrupol] -14403.911183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019297 eV
added-field ion interaction 33.534533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60992E+00 rms(broyden)= 0.60991E+00
rms(prec ) = 0.65374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
5.5966 2.2084 1.5682 1.5682 0.7850 0.7850 0.7238 0.7238 0.5267 0.5267
0.4591 0.1212 0.3050 0.3050 0.2701 0.2398 0.1936 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.16752893
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403836.69099626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.77411749
PAW double counting = 61912.70492909 -60289.32557390
entropy T*S EENTRO = -0.02219589
eigenvalues EBANDS = -2573.02252253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.28227607 eV
energy without entropy = -407.26008018 energy(sigma->0) = -407.27487744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12086
total energy-change (2. order) :-0.2518149E+01 (-0.8483431E-01)
number of electron 674.0000010 magnetization 22.3868891
augmentation part 200.1431537 magnetization 16.2515555
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.630967 electrons x Angstroem
Tr[quadrupol] -14405.463924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011647 eV
added-field ion interaction 27.935553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57942E+00 rms(broyden)= 0.57941E+00
rms(prec ) = 0.61257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
6.1702 2.2726 1.6155 1.6155 0.7956 0.7956 0.7241 0.7241 0.5284 0.5284
0.4009 0.1212 0.3252 0.3252 0.2665 0.2392 0.2392 0.1923 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.57619835
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403861.26011340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71836231
PAW double counting = 61812.28588651 -60188.29102517
entropy T*S EENTRO = -0.02769403
eigenvalues EBANDS = -2543.93447708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80042553 eV
energy without entropy = -409.77273149 energy(sigma->0) = -409.79119418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.1000373E+01 (-0.2047067E-01)
number of electron 674.0000010 magnetization 22.0752293
augmentation part 200.0978946 magnetization 16.9920482
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.511305 electrons x Angstroem
Tr[quadrupol] -14406.357710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007648 eV
added-field ion interaction 19.586508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56498E+00 rms(broyden)= 0.56498E+00
rms(prec ) = 0.59087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
6.2168 2.2775 1.6215 1.6215 0.7959 0.7959 0.7227 0.7227 0.5284 0.5284
0.3982 0.3112 0.3112 0.1212 0.2645 0.2289 0.2101 0.2101 0.1907 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.23115257
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403877.45587462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85098476
PAW double counting = 61757.75587056 -60133.51081537
entropy T*S EENTRO = -0.02694541
eigenvalues EBANDS = -2519.77760758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80079809 eV
energy without entropy = -410.77385268 energy(sigma->0) = -410.79181628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.2288286E+00 (-0.1854789E-02)
number of electron 674.0000010 magnetization 22.0949798
augmentation part 200.0914935 magnetization 17.1753068
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.489668 electrons x Angstroem
Tr[quadrupol] -14406.512110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007015 eV
added-field ion interaction 17.296684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56673E+00 rms(broyden)= 0.56673E+00
rms(prec ) = 0.59344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8945
6.1006 2.2580 1.6046 1.6046 0.7979 0.7979 0.4791 0.7288 0.7288 0.5289
0.5289 0.3737 0.3737 0.1212 0.3510 0.2753 0.2753 0.2447 0.2225 0.1942
0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94196199
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403880.28479755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63193424
PAW double counting = 61753.09110366 -60128.83658030
entropy T*S EENTRO = -0.02633605
eigenvalues EBANDS = -2514.67934970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02962671 eV
energy without entropy = -411.00329066 energy(sigma->0) = -411.02084803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) : 0.3880048E-02 (-0.3377220E-03)
number of electron 674.0000010 magnetization 21.9926471
augmentation part 200.0914044 magnetization 17.0631014
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.490550 electrons x Angstroem
Tr[quadrupol] -14406.500096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007040 eV
added-field ion interaction 17.327847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56639E+00 rms(broyden)= 0.56639E+00
rms(prec ) = 0.59319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
6.1211 2.2541 1.6059 1.6059 0.7970 0.7970 0.7268 0.7268 0.3797 0.5289
0.5289 0.1212 0.3614 0.3614 0.3582 0.2762 0.2762 0.2462 0.2266 0.1944
0.1944 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.97309992
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403880.12655555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63575576
PAW double counting = 61753.40908294 -60129.15660768
entropy T*S EENTRO = -0.02635839
eigenvalues EBANDS = -2514.86660064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02574666 eV
energy without entropy = -410.99938827 energy(sigma->0) = -411.01696053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.2471059E-01 (-0.7397019E-04)
number of electron 674.0000010 magnetization 21.2483635
augmentation part 200.0896123 magnetization 16.3590734
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.484995 electrons x Angstroem
Tr[quadrupol] -14406.541167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006881 eV
added-field ion interaction 17.131592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56624E+00 rms(broyden)= 0.56624E+00
rms(prec ) = 0.59360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
6.2098 2.2226 1.6154 1.6154 0.7706 0.7706 0.7932 0.7932 0.7302 0.7302
0.5287 0.5287 0.4068 0.4068 0.1212 0.3345 0.2801 0.2801 0.2420 0.2251
0.1907 0.1921 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.77700344
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403880.87368397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61999837
PAW double counting = 61753.66668877 -60129.42623490
entropy T*S EENTRO = -0.02623600
eigenvalues EBANDS = -2513.92042993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05045725 eV
energy without entropy = -411.02422125 energy(sigma->0) = -411.04171192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13177
total energy-change (2. order) :-0.1001574E+00 (-0.7356698E-03)
number of electron 674.0000010 magnetization 20.7686990
augmentation part 200.0768593 magnetization 16.1842539
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.438356 electrons x Angstroem
Tr[quadrupol] -14406.953161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005622 eV
added-field ion interaction 15.484175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55866E+00 rms(broyden)= 0.55866E+00
rms(prec ) = 0.58674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8803
6.2806 2.2066 1.6199 1.6199 1.0649 1.0649 0.7940 0.7940 0.7317 0.7317
0.5287 0.5287 0.3759 0.3759 0.3611 0.1212 0.2893 0.2893 0.2616 0.2375
0.1933 0.1969 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.13084612
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403888.43466199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54924223
PAW double counting = 61754.52821832 -60130.39251386
entropy T*S EENTRO = -0.02540633
eigenvalues EBANDS = -2504.63877615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15061467 eV
energy without entropy = -411.12520834 energy(sigma->0) = -411.14214589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.3778900E-01 (-0.2347832E-03)
number of electron 674.0000010 magnetization 19.9631590
augmentation part 200.0696727 magnetization 15.5971545
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.413355 electrons x Angstroem
Tr[quadrupol] -14407.212963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004999 eV
added-field ion interaction 14.601050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55761E+00 rms(broyden)= 0.55761E+00
rms(prec ) = 0.58554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
6.2242 2.2104 1.6206 1.6206 0.8156 0.8156 0.7924 0.7924 0.5630 0.7321
0.7321 0.5286 0.5286 0.3988 0.3988 0.1212 0.3535 0.2912 0.2912 0.2635
0.2381 0.1933 0.1972 0.2218 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24834372
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403893.05242103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51224950
PAW double counting = 61754.96423322 -60130.90611151
entropy T*S EENTRO = -0.02436404
eigenvalues EBANDS = -2499.06277053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18840367 eV
energy without entropy = -411.16403963 energy(sigma->0) = -411.18028232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12157
total energy-change (2. order) :-0.5147766E-01 (-0.4393809E-03)
number of electron 674.0000010 magnetization 21.5030471
augmentation part 200.0618739 magnetization 17.5013027
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.379734 electrons x Angstroem
Tr[quadrupol] -14407.592274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004219 eV
added-field ion interaction 13.413432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55602E+00 rms(broyden)= 0.55602E+00
rms(prec ) = 0.58239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
6.0926 2.6272 2.2169 1.6246 1.6246 0.9131 0.9131 0.7867 0.7867 0.7339
0.7339 0.5288 0.5288 0.4431 0.4431 0.3828 0.1212 0.2974 0.2974 0.2712
0.2384 0.2274 0.2274 0.1970 0.1933 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.06150564
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403899.49104494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.45661935
PAW double counting = 61751.26570943 -60127.30314933
entropy T*S EENTRO = -0.02264848
eigenvalues EBANDS = -2491.33930998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23988133 eV
energy without entropy = -411.21723285 energy(sigma->0) = -411.23233183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13924
total energy-change (2. order) : 0.1630678E-01 (-0.1182131E-02)
number of electron 674.0000010 magnetization 26.5149602
augmentation part 200.0775466 magnetization 21.7805417
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.441889 electrons x Angstroem
Tr[quadrupol] -14406.902198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005713 eV
added-field ion interaction 15.608952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55732E+00 rms(broyden)= 0.55732E+00
rms(prec ) = 0.58431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
7.6698 6.0347 2.1684 1.6737 1.6737 1.1386 1.1386 0.7936 0.7936 0.7353
0.7353 0.5287 0.5287 0.6008 0.6008 0.4400 0.1212 0.3086 0.2942 0.2942
0.2743 0.2395 0.2213 0.2213 0.1931 0.1983 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.25553175
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403887.75691535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49296459
PAW double counting = 61759.27425263 -60135.14660784
entropy T*S EENTRO = -0.02628894
eigenvalues EBANDS = -2505.44894836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22357455 eV
energy without entropy = -411.19728560 energy(sigma->0) = -411.21481157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17376
total energy-change (2. order) : 0.2273378E+00 (-0.1281536E-01)
number of electron 674.0000010 magnetization 30.3393194
augmentation part 200.1129261 magnetization 22.8440754
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.552392 electrons x Angstroem
Tr[quadrupol] -14405.578273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008927 eV
added-field ion interaction 19.512294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50313E+00 rms(broyden)= 0.50312E+00
rms(prec ) = 0.51509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
10.6824 6.4351 2.1984 1.7108 1.7108 1.2339 1.2339 0.8013 0.8013 0.7703
0.7703 0.5277 0.5277 0.6119 0.5355 0.5355 0.1212 0.3641 0.3156 0.3156
0.2861 0.2750 0.2394 0.2189 0.2189 0.1931 0.1980 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.15565943
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403867.16577318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94457592
PAW double counting = 61810.63284529 -60186.38966279
entropy T*S EENTRO = -0.02203021
eigenvalues EBANDS = -2530.28428821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99623677 eV
energy without entropy = -410.97420656 energy(sigma->0) = -410.98889337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17626
total energy-change (2. order) :-0.2465862E+00 (-0.1269085E-01)
number of electron 674.0000010 magnetization 33.4572819
augmentation part 200.0945814 magnetization 24.2184125
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.497051 electrons x Angstroem
Tr[quadrupol] -14405.668583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007228 eV
added-field ion interaction 17.557457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51090E+00 rms(broyden)= 0.51089E+00
rms(prec ) = 0.51824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
12.3176 6.4241 2.2191 1.6890 1.6890 1.3360 1.3360 0.8041 0.8041 0.7603
0.7603 0.5278 0.5278 0.6155 0.6155 0.4988 0.3685 0.3685 0.1212 0.3018
0.2867 0.2802 0.2387 0.2272 0.2272 0.1931 0.1982 0.2175 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.20252136
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403871.27382892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10698120
PAW double counting = 61840.94266379 -60216.69188623
entropy T*S EENTRO = -0.01252813
eigenvalues EBANDS = -2524.64918303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24282297 eV
energy without entropy = -411.23029483 energy(sigma->0) = -411.23864692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15944
total energy-change (2. order) : 0.1167319E+00 (-0.4490003E-02)
number of electron 674.0000010 magnetization 26.5328082
augmentation part 200.1029594 magnetization 16.4720418
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.574758 electrons x Angstroem
Tr[quadrupol] -14406.113548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009664 eV
added-field ion interaction 40.880731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60374E+00 rms(broyden)= 0.60374E+00
rms(prec ) = 0.61416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
8.5433 6.8953 2.2454 1.6942 1.6942 1.2142 1.2142 0.6738 0.8020 0.8020
0.7760 0.7760 0.6907 0.5277 0.5277 0.5282 0.5282 0.4258 0.1212 0.3326
0.2956 0.2956 0.2781 0.2444 0.2411 0.2217 0.2217 0.1931 0.1981 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.52335953
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403861.77793427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49227584
PAW double counting = 61861.33520076 -60237.16290331
entropy T*S EENTRO = -0.01044197
eigenvalues EBANDS = -2557.65808464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12609107 eV
energy without entropy = -411.11564910 energy(sigma->0) = -411.12261041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17348
total energy-change (2. order) :-0.7420192E+00 (-0.1506039E-01)
number of electron 674.0000010 magnetization 17.9648048
augmentation part 200.0701877 magnetization 10.0510689
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.491820 electrons x Angstroem
Tr[quadrupol] -14408.541952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007077 eV
added-field ion interaction 43.786070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51955E+00 rms(broyden)= 0.51954E+00
rms(prec ) = 0.57197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
7.6925 3.4675 3.4675 2.2462 1.6934 1.6934 1.1604 1.1604 0.8000 0.8000
0.7904 0.7904 0.6382 0.6382 0.5282 0.5282 0.4850 0.4850 0.4012 0.1212
0.3025 0.2972 0.2972 0.2708 0.2398 0.2197 0.2197 0.1931 0.1980 0.2267
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.43128597
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403897.84045978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39698480
PAW double counting = 61790.02273527 -60165.60080313
entropy T*S EENTRO = -0.01534607
eigenvalues EBANDS = -2524.39494435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86811030 eV
energy without entropy = -411.85276424 energy(sigma->0) = -411.86299495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17818
total energy-change (2. order) :-0.2159805E+00 (-0.2289726E-01)
number of electron 674.0000010 magnetization 5.9841998
augmentation part 199.9709856 magnetization 2.4300551
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.193161 electrons x Angstroem
Tr[quadrupol] -14410.654215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001092 eV
added-field ion interaction 9.704713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55179E+00 rms(broyden)= 0.55176E+00
rms(prec ) = 0.57249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
10.3429 4.4853 4.4853 2.3099 1.7787 1.7787 1.0143 1.0143 0.9609 0.9609
0.7946 0.7946 0.6912 0.6912 0.5283 0.5283 0.5209 0.5209 0.4318 0.1212
0.3044 0.3044 0.3016 0.2733 0.2545 0.2392 0.2203 0.2203 0.1980 0.1930
0.1937 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35591436
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403947.58155253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84237437
PAW double counting = 61720.84551481 -60096.66246876
entropy T*S EENTRO = -0.01932379
eigenvalues EBANDS = -2439.99698627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08409082 eV
energy without entropy = -412.06476702 energy(sigma->0) = -412.07764955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.7127345E+00 (-0.4145313E-01)
number of electron 674.0000010 magnetization -4.9653088
augmentation part 199.9576281 magnetization -5.8571982
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.152764 electrons x Angstroem
Tr[quadrupol] -14414.783412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000683 eV
added-field ion interaction -4.484540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42253E+00 rms(broyden)= 0.42250E+00
rms(prec ) = 0.43741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
14.5828 4.3283 4.3283 2.2735 1.7578 1.7578 1.0637 1.0637 0.9358 0.9358
0.7989 0.7989 0.6790 0.6488 0.6488 0.5284 0.5284 0.4957 0.4957 0.1212
0.3151 0.3151 0.2784 0.2809 0.2809 0.2443 0.2428 0.2194 0.2194 0.1931
0.1980 0.1665 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16706982
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404004.70529444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05966672
PAW double counting = 61605.44036115 -59981.43622985
entropy T*S EENTRO = 0.00677433
eigenvalues EBANDS = -2368.46161000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79682529 eV
energy without entropy = -412.80359962 energy(sigma->0) = -412.79908340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17866
total energy-change (2. order) :-0.3347794E+00 (-0.3227936E-01)
number of electron 674.0000010 magnetization -3.6883990
augmentation part 200.0409754 magnetization -2.7168829
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.353426 electrons x Angstroem
Tr[quadrupol] -14418.063030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003654 eV
added-field ion interaction -9.320680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70477E+00 rms(broyden)= 0.70476E+00
rms(prec ) = 0.72921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
14.4471 4.1906 4.1906 2.1722 1.7206 1.7206 1.0680 1.0680 0.9556 0.9556
0.7955 0.7955 0.7081 0.6632 0.6632 0.5285 0.5285 0.4764 0.4764 0.1212
0.3093 0.3093 0.3066 0.3066 0.2943 0.2701 0.2499 0.2386 0.2209 0.2209
0.1931 0.1981 0.1662 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32795781
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404041.74476275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81688471
PAW double counting = 61515.60976177 -59891.77061498
entropy T*S EENTRO = -0.00888524
eigenvalues EBANDS = -2326.49438299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13160469 eV
energy without entropy = -413.12271945 energy(sigma->0) = -413.12864294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14572
total energy-change (2. order) : 0.5039595E+00 (-0.1473307E-02)
number of electron 674.0000010 magnetization -0.5237808
augmentation part 200.0436545 magnetization 0.2021828
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.324526 electrons x Angstroem
Tr[quadrupol] -14417.619855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003081 eV
added-field ion interaction -7.590238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62151E+00 rms(broyden)= 0.62151E+00
rms(prec ) = 0.64565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
15.9240 3.7075 3.7075 2.0385 1.9728 1.9728 1.3448 1.3448 0.9563 0.9563
0.7816 0.7816 0.8112 0.8112 0.7270 0.5275 0.5275 0.5325 0.5325 0.4745
0.4745 0.1212 0.3150 0.3150 0.2906 0.2906 0.2757 0.2440 0.2403 0.2202
0.2202 0.1931 0.1980 0.1663 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05897346
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404034.98426240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29900053
PAW double counting = 61560.70549256 -59937.28558115
entropy T*S EENTRO = 0.00429777
eigenvalues EBANDS = -2334.55800292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62764517 eV
energy without entropy = -412.63194293 energy(sigma->0) = -412.62907775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17449
total energy-change (2. order) :-0.1287416E+01 (-0.1021330E-01)
number of electron 674.0000010 magnetization -0.8404388
augmentation part 200.0464098 magnetization -0.1460195
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.446444 electrons x Angstroem
Tr[quadrupol] -14418.346480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005831 eV
added-field ion interaction -10.441746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42372E+00 rms(broyden)= 0.42372E+00
rms(prec ) = 0.47009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
18.1444 3.8185 3.8185 2.0321 1.9587 1.9587 1.4292 1.4292 1.0595 1.0595
0.7791 0.7791 0.7859 0.7859 0.6944 0.5284 0.5284 0.5881 0.5881 0.4884
0.4884 0.3841 0.1212 0.3104 0.3009 0.3009 0.2782 0.2691 0.2424 0.2391
0.2203 0.2203 0.1931 0.1980 0.1663 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20471569
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404039.72656810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98074593
PAW double counting = 61654.46001825 -60032.07127864
entropy T*S EENTRO = 0.00748210
eigenvalues EBANDS = -2325.90261365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91506143 eV
energy without entropy = -413.92254353 energy(sigma->0) = -413.91755546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16444
total energy-change (2. order) :-0.6049425E+00 (-0.4771334E-02)
number of electron 674.0000010 magnetization -0.0443576
augmentation part 200.0705640 magnetization 0.6807118
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.521830 electrons x Angstroem
Tr[quadrupol] -14419.240525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007966 eV
added-field ion interaction -12.204946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37068E+00 rms(broyden)= 0.37068E+00
rms(prec ) = 0.42157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
18.5975 3.8809 3.8809 2.0460 2.0460 1.9095 1.4254 1.4254 1.1282 1.1282
0.7794 0.7794 0.7738 0.7738 0.6945 0.6190 0.6190 0.5281 0.5281 0.4917
0.4917 0.3950 0.1212 0.3200 0.3200 0.3043 0.2815 0.2810 0.2810 0.2404
0.2430 0.2202 0.2202 0.1931 0.1980 0.1663 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.43937973
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404044.01010389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21833251
PAW double counting = 61665.20657954 -60043.15922026
entropy T*S EENTRO = 0.00682928
eigenvalues EBANDS = -2319.35423779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52000389 eV
energy without entropy = -414.52683318 energy(sigma->0) = -414.52228032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14721
total energy-change (2. order) :-0.4309867E+00 (-0.1650821E-02)
number of electron 674.0000010 magnetization 1.1269869
augmentation part 200.0719792 magnetization 1.6525534
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.529070 electrons x Angstroem
Tr[quadrupol] -14419.202885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008189 eV
added-field ion interaction -12.374272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30008E+00 rms(broyden)= 0.30008E+00
rms(prec ) = 0.34332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
19.1097 3.9583 3.9583 2.2204 2.2204 1.7436 1.3585 1.3585 1.2172 1.2172
0.8202 0.8202 0.7724 0.7724 0.6986 0.6747 0.6747 0.5276 0.5276 0.5102
0.5102 0.4271 0.4271 0.1212 0.3074 0.3027 0.3027 0.2856 0.2789 0.2409
0.2409 0.2202 0.2202 0.1931 0.1981 0.1999 0.1663 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.26983131
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404039.25840199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68591087
PAW double counting = 61686.57255215 -60064.71334512
entropy T*S EENTRO = 0.00446970
eigenvalues EBANDS = -2323.64444454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95099064 eV
energy without entropy = -414.95546034 energy(sigma->0) = -414.95248054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14848
total energy-change (2. order) :-0.4963878E+00 (-0.1771515E-02)
number of electron 674.0000010 magnetization 1.4794310
augmentation part 200.0670294 magnetization 1.6604459
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.520501 electrons x Angstroem
Tr[quadrupol] -14418.478044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007926 eV
added-field ion interaction -27.703702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23359E+00 rms(broyden)= 0.23359E+00
rms(prec ) = 0.26967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
19.8835 3.9271 3.9271 2.3837 2.3837 1.6312 1.3079 1.3079 1.2714 1.2714
0.8606 0.8606 0.7734 0.7734 0.7551 0.7551 0.6583 0.5276 0.5276 0.5285
0.5285 0.4604 0.4604 0.1212 0.3176 0.3176 0.2940 0.2940 0.2783 0.2720
0.2400 0.2421 0.2203 0.2203 0.1931 0.1980 0.1663 0.1765 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.94066421
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404031.18405853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08954070
PAW double counting = 61708.55930368 -60086.79371096
entropy T*S EENTRO = 0.00121934
eigenvalues EBANDS = -2316.19277388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44737845 eV
energy without entropy = -415.44859779 energy(sigma->0) = -415.44778490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13836
total energy-change (2. order) :-0.2505496E+00 (-0.8308838E-03)
number of electron 674.0000010 magnetization 1.4569340
augmentation part 200.0642318 magnetization 1.5046254
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.505095 electrons x Angstroem
Tr[quadrupol] -14418.188907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007464 eV
added-field ion interaction -32.911816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20616E+00 rms(broyden)= 0.20616E+00
rms(prec ) = 0.24335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
20.2738 3.8888 3.8888 2.4168 2.4168 1.6003 1.3119 1.3119 1.3092 1.3092
0.8945 0.8945 0.8442 0.8442 0.7775 0.7775 0.5280 0.5280 0.5435 0.5435
0.5651 0.5342 0.4470 0.4027 0.1212 0.3018 0.3018 0.3027 0.2791 0.2670
0.2670 0.2439 0.2399 0.2202 0.2202 0.1931 0.1980 0.1761 0.1662 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.73301276
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404026.18575087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77463910
PAW double counting = 61717.92011869 -60096.20800888
entropy T*S EENTRO = 0.00010045
eigenvalues EBANDS = -2315.86447630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69792807 eV
energy without entropy = -415.69802851 energy(sigma->0) = -415.69796155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) :-0.4907323E-01 (-0.5344378E-03)
number of electron 674.0000010 magnetization 1.0911129
augmentation part 200.0751772 magnetization 1.0930021
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.491137 electrons x Angstroem
Tr[quadrupol] -14417.843552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007057 eV
added-field ion interaction -34.933066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16479E+00 rms(broyden)= 0.16479E+00
rms(prec ) = 0.19083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
20.8004 3.8129 3.8129 2.2373 2.2373 2.0433 1.3681 1.3681 1.3859 1.3859
0.9980 0.9980 0.8803 0.8803 0.7831 0.7831 0.5281 0.5281 0.5602 0.5602
0.5522 0.5522 0.5543 0.4243 0.1212 0.3481 0.3105 0.3023 0.3023 0.2800
0.2800 0.2203 0.2203 0.2449 0.2391 0.2402 0.1931 0.1980 0.1762 0.1663
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.71216952
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -404017.34200267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64132291
PAW double counting = 61722.77474539 -60101.15132599
entropy T*S EENTRO = -0.00027165
eigenvalues EBANDS = -2322.51407579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74700129 eV
energy without entropy = -415.74672964 energy(sigma->0) = -415.74691074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13902
total energy-change (2. order) :-0.1534428E+00 (-0.1025415E-02)
number of electron 674.0000010 magnetization 0.9466129
augmentation part 200.1040417 magnetization 0.9719233
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.457772 electrons x Angstroem
Tr[quadrupol] -14417.293208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006131 eV
added-field ion interaction -32.559941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12439E+00 rms(broyden)= 0.12439E+00
rms(prec ) = 0.13925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
21.0858 3.7337 3.7337 2.3575 2.1563 2.1563 1.5498 1.5498 1.3997 1.3997
1.0388 1.0388 0.8636 0.8636 0.7838 0.7838 0.6185 0.6185 0.5279 0.5279
0.5688 0.5299 0.5299 0.4456 0.4456 0.1212 0.3156 0.3156 0.2985 0.2985
0.2757 0.2757 0.2203 0.2203 0.2443 0.2395 0.2372 0.1931 0.1980 0.1762
0.1663 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.08622110
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403996.85108353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36413582
PAW double counting = 61721.85253615 -60100.26409876
entropy T*S EENTRO = -0.00089331
eigenvalues EBANDS = -2345.21969856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90044411 eV
energy without entropy = -415.89955080 energy(sigma->0) = -415.90014634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13204
total energy-change (2. order) :-0.1329649E+00 (-0.6621778E-03)
number of electron 674.0000010 magnetization 0.5914433
augmentation part 200.1211642 magnetization 0.6106486
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.414304 electrons x Angstroem
Tr[quadrupol] -14416.779036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005022 eV
added-field ion interaction -28.232010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10476E+00 rms(broyden)= 0.10476E+00
rms(prec ) = 0.11744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
21.5763 3.6145 3.6145 2.4661 2.4661 2.1646 1.8063 1.8063 1.3569 1.3569
1.0995 1.0995 0.8737 0.8737 0.7808 0.7808 0.7178 0.7178 0.5279 0.5279
0.5756 0.5756 0.5351 0.5351 0.4455 0.1212 0.3593 0.3022 0.3022 0.2999
0.2832 0.2832 0.2765 0.2203 0.2203 0.1931 0.1980 0.2430 0.2404 0.2336
0.1762 0.1663 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.41526136
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403977.91169513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14626291
PAW double counting = 61728.87912660 -60107.31291507
entropy T*S EENTRO = -0.00123389
eigenvalues EBANDS = -2368.38065280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03340902 eV
energy without entropy = -416.03217513 energy(sigma->0) = -416.03299773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14147
total energy-change (2. order) :-0.9516966E-01 (-0.1126264E-02)
number of electron 674.0000010 magnetization 0.2971899
augmentation part 200.1459852 magnetization 0.3527150
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.333014 electrons x Angstroem
Tr[quadrupol] -14415.900295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003244 eV
added-field ion interaction -20.705450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93484E-01 rms(broyden)= 0.93481E-01
rms(prec ) = 0.11297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
21.9563 3.5916 3.5916 2.8985 2.8985 2.0280 2.0280 1.3665 1.3665 1.4923
1.0600 1.0600 0.8857 0.8857 0.7798 0.7798 0.8375 0.8375 0.6715 0.5279
0.5279 0.5461 0.5461 0.5302 0.5302 0.4315 0.1212 0.3607 0.3035 0.3035
0.3029 0.2813 0.2813 0.2723 0.2203 0.2203 0.1931 0.1980 0.2421 0.2402
0.2332 0.1762 0.1663 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.94359843
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403947.59109145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93837701
PAW double counting = 61751.56169620 -60130.14610823
entropy T*S EENTRO = -0.00178917
eigenvalues EBANDS = -2405.96569846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12857868 eV
energy without entropy = -416.12678951 energy(sigma->0) = -416.12798229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12905
total energy-change (2. order) :-0.5045203E-01 (-0.6096547E-03)
number of electron 674.0000010 magnetization 0.5161736
augmentation part 200.1707567 magnetization 0.6238135
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.275632 electrons x Angstroem
Tr[quadrupol] -14415.246388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002223 eV
added-field ion interaction -12.203360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80189E-01 rms(broyden)= 0.80187E-01
rms(prec ) = 0.97669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
21.8245 3.3918 3.3918 3.4327 2.1379 1.9744 1.9744 1.2982 1.2982 1.1123
1.1123 0.8365 0.8365 0.7372 0.7372 0.7405 0.5057 0.5057 0.5534 0.5534
0.4968 0.4169 0.4169 0.1262 0.3388 0.3373 0.1775 0.1657 0.1663 0.1981
0.1926 0.2215 0.2215 0.2989 0.2788 0.2788 0.2737 0.2322 0.2407 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44671034
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403923.16318477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80554935
PAW double counting = 61765.00503635 -60143.72395326
entropy T*S EENTRO = -0.00152320
eigenvalues EBANDS = -2438.68010250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17903071 eV
energy without entropy = -416.17750751 energy(sigma->0) = -416.17852297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13584
total energy-change (2. order) :-0.1116218E+00 (-0.9439208E-03)
number of electron 674.0000010 magnetization 0.0855794
augmentation part 200.1958184 magnetization 0.1315384
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.177840 electrons x Angstroem
Tr[quadrupol] -14413.788238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000925 eV
added-field ion interaction -6.812502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61626E-01 rms(broyden)= 0.61622E-01
rms(prec ) = 0.72787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
22.5524 3.4293 3.4293 3.5267 2.3502 1.9826 1.9826 1.2880 1.2880 1.1106
1.1106 0.8435 0.8435 0.8252 0.8252 0.6690 0.6690 0.5113 0.5113 0.5385
0.5385 0.4742 0.4292 0.1264 0.3614 0.3356 0.1657 0.1662 0.1776 0.1925
0.1979 0.2217 0.2217 0.3075 0.2946 0.2832 0.2832 0.2679 0.2327 0.2433
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83886528
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403888.56341143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61311900
PAW double counting = 61783.38583295 -60162.19399905
entropy T*S EENTRO = -0.00175271
eigenvalues EBANDS = -2478.50174353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29065251 eV
energy without entropy = -416.28889980 energy(sigma->0) = -416.29006827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.7015847E-01 (-0.2795336E-03)
number of electron 674.0000010 magnetization -0.1074858
augmentation part 200.2067225 magnetization 0.0171356
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.136117 electrons x Angstroem
Tr[quadrupol] -14412.972419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction -3.995838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49952E-01 rms(broyden)= 0.49951E-01
rms(prec ) = 0.55712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
22.8029 3.4340 3.4340 3.7219 2.6281 1.8685 1.8685 1.2940 1.2940 1.1146
1.1146 0.9370 0.9370 0.8246 0.8246 0.6964 0.6964 0.5091 0.5091 0.5633
0.5515 0.5515 0.4583 0.3898 0.3898 0.1267 0.3269 0.1657 0.1663 0.1771
0.2216 0.2216 0.1925 0.1978 0.2968 0.2968 0.2810 0.2810 0.2705 0.2434
0.2398 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65591219
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403869.96246314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50647693
PAW double counting = 61783.22758563 -60162.04281980
entropy T*S EENTRO = -0.00106913
eigenvalues EBANDS = -2499.87687064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36081098 eV
energy without entropy = -416.35974185 energy(sigma->0) = -416.36045460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.2836175E-01 (-0.1728603E-03)
number of electron 674.0000010 magnetization -0.1380405
augmentation part 200.2082138 magnetization 0.0072220
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.105728 electrons x Angstroem
Tr[quadrupol] -14412.299694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -2.788285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44395E-01 rms(broyden)= 0.44394E-01
rms(prec ) = 0.47136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
22.7788 4.2039 3.4367 3.4367 2.9505 1.8475 1.6025 1.6025 1.2901 1.2901
1.0884 1.0884 0.8475 0.8475 0.8089 0.8089 0.7182 0.7182 0.5113 0.5113
0.5527 0.5527 0.4855 0.3976 0.3976 0.1249 0.3328 0.3328 0.1657 0.1662
0.1775 0.2213 0.2213 0.1925 0.1978 0.2328 0.2406 0.2431 0.2998 0.2820
0.2820 0.2850 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86368008
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403856.47587618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45556565
PAW double counting = 61782.91049627 -60161.69689487
entropy T*S EENTRO = -0.00087452
eigenvalues EBANDS = -2514.57770616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38917273 eV
energy without entropy = -416.38829822 energy(sigma->0) = -416.38888123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.4158091E-01 (-0.2081561E-03)
number of electron 674.0000010 magnetization -0.1761133
augmentation part 200.2032013 magnetization -0.0514213
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.080794 electrons x Angstroem
Tr[quadrupol] -14411.613734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -2.130738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35187E-01 rms(broyden)= 0.35187E-01
rms(prec ) = 0.36703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
22.7351 4.9273 3.4384 3.4384 3.1591 1.8561 1.7416 1.7416 1.2848 1.2848
1.0969 1.0969 0.8651 0.8651 0.8770 0.8770 0.7013 0.7013 0.5191 0.5191
0.5552 0.5552 0.4911 0.4372 0.3929 0.3929 0.1221 0.3249 0.3249 0.1657
0.1662 0.1777 0.1925 0.1978 0.2210 0.2210 0.2992 0.2806 0.2806 0.2328
0.2410 0.2427 0.2627 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52136378
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403844.38016768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40183177
PAW double counting = 61784.44749411 -60163.20633118
entropy T*S EENTRO = -0.00109682
eigenvalues EBANDS = -2527.34628460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43075364 eV
energy without entropy = -416.42965682 energy(sigma->0) = -416.43038803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.3693120E-01 (-0.1355708E-03)
number of electron 674.0000010 magnetization -0.2621535
augmentation part 200.1985656 magnetization -0.1496497
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.066957 electrons x Angstroem
Tr[quadrupol] -14411.126748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -1.765808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26089E-01 rms(broyden)= 0.26089E-01
rms(prec ) = 0.26799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
10.3572 4.5084 3.5814 3.5814 1.9587 1.9587 1.7532 1.0723 1.0723 1.1261
1.1261 0.7939 0.7939 0.7724 0.7724 0.6476 0.6476 0.5825 0.5825 0.5914
0.4302 0.3921 0.1262 0.3377 0.3377 0.1660 0.1657 0.1780 0.3155 0.3039
0.3039 0.2984 0.1959 0.2204 0.2204 0.2196 0.2699 0.2330 0.2512 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88635383
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403836.46861638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36159303
PAW double counting = 61785.60601967 -60164.36265543
entropy T*S EENTRO = -0.00121111
eigenvalues EBANDS = -2535.62160543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46768484 eV
energy without entropy = -416.46647373 energy(sigma->0) = -416.46728113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.3590064E-01 (-0.1426708E-03)
number of electron 674.0000010 magnetization -0.1941073
augmentation part 200.1930285 magnetization -0.0806408
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.073444 electrons x Angstroem
Tr[quadrupol] -14410.822346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -2.156033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22351E-01 rms(broyden)= 0.22351E-01
rms(prec ) = 0.23496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
11.8052 4.6587 3.6166 3.6166 1.9269 1.9269 1.8229 1.1266 1.1266 1.1414
1.0417 1.0417 0.7991 0.7991 0.8312 0.6377 0.6377 0.5877 0.5877 0.5752
0.5752 0.4299 0.1285 0.3591 0.3591 0.3237 0.3237 0.1659 0.1659 0.1779
0.1959 0.2204 0.2204 0.2195 0.2994 0.2994 0.2911 0.2330 0.2697 0.2476
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49610163
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403833.23991319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33334801
PAW double counting = 61785.67313470 -60164.46985067
entropy T*S EENTRO = -0.00116630
eigenvalues EBANDS = -2538.42767665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50358548 eV
energy without entropy = -416.50241918 energy(sigma->0) = -416.50319671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11003
total energy-change (2. order) :-0.2688563E-01 (-0.8220394E-04)
number of electron 674.0000010 magnetization -0.0089563
augmentation part 200.1935501 magnetization 0.0774338
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.073317 electrons x Angstroem
Tr[quadrupol] -14410.613322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -2.371044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15751E-01 rms(broyden)= 0.15750E-01
rms(prec ) = 0.16720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
12.1822 4.8446 3.7662 3.7662 1.9505 1.9505 1.7750 1.7750 1.1038 1.1038
1.0627 1.0627 0.8130 0.8130 0.8403 0.6570 0.6570 0.6799 0.5635 0.5635
0.5752 0.4300 0.1262 0.3951 0.3477 0.3477 0.3243 0.3243 0.1780 0.1660
0.1657 0.1959 0.2197 0.2197 0.2194 0.2951 0.2951 0.2911 0.2697 0.2331
0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28109149
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403830.11875830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30363795
PAW double counting = 61787.14526606 -60165.96945259
entropy T*S EENTRO = -0.00122101
eigenvalues EBANDS = -2541.30347171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53047111 eV
energy without entropy = -416.52925010 energy(sigma->0) = -416.53006411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) :-0.3832275E-01 (-0.9457433E-04)
number of electron 674.0000010 magnetization 0.1979631
augmentation part 200.1917069 magnetization 0.2285537
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.078132 electrons x Angstroem
Tr[quadrupol] -14410.448816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -2.759880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11273E-01 rms(broyden)= 0.11272E-01
rms(prec ) = 0.12807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
11.7327 5.5360 3.8388 3.8388 2.2620 2.2620 1.8375 1.8375 1.1183 1.1183
1.1048 1.1048 0.7842 0.7842 0.8556 0.7337 0.6920 0.6920 0.5880 0.5880
0.5088 0.5088 0.4302 0.1272 0.3647 0.3617 0.1662 0.1654 0.1777 0.3233
0.3233 0.2978 0.2978 0.3117 0.1956 0.2192 0.2192 0.2194 0.2798 0.2331
0.2697 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89223345
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403828.40152198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26832954
PAW double counting = 61787.99682688 -60166.83468946
entropy T*S EENTRO = -0.00139782
eigenvalues EBANDS = -2542.62101146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56879387 eV
energy without entropy = -416.56739605 energy(sigma->0) = -416.56832793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.4099715E-01 (-0.7247921E-04)
number of electron 674.0000010 magnetization 0.2500335
augmentation part 200.1893046 magnetization 0.2209231
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.083067 electrons x Angstroem
Tr[quadrupol] -14410.352090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -3.182036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10984E-01 rms(broyden)= 0.10983E-01
rms(prec ) = 0.11814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
11.3236 6.8312 3.6292 3.6292 2.4512 2.4512 1.8243 1.8243 1.1955 1.1955
1.1252 1.1252 0.7716 0.7716 0.8650 0.7834 0.7301 0.7301 0.6017 0.6017
0.5140 0.5140 0.1145 0.4283 0.4035 0.3933 0.3334 0.3291 0.3291 0.1662
0.1654 0.1757 0.3043 0.3043 0.1963 0.2176 0.2176 0.2186 0.2909 0.2789
0.2683 0.2331 0.2453 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47005440
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403827.85397959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23175142
PAW double counting = 61788.00892423 -60166.84151543
entropy T*S EENTRO = -0.00148627
eigenvalues EBANDS = -2542.75597676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60979102 eV
energy without entropy = -416.60830474 energy(sigma->0) = -416.60929559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.3533137E-01 (-0.4069572E-04)
number of electron 674.0000010 magnetization 0.1269744
augmentation part 200.1890983 magnetization 0.0754371
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.086325 electrons x Angstroem
Tr[quadrupol] -14410.305075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -3.564405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93696E-02 rms(broyden)= 0.93693E-02
rms(prec ) = 0.97452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
9.3277 5.7850 3.5572 3.5572 2.4121 2.3771 1.9894 1.0448 1.0448 1.1224
1.1224 0.7390 0.7390 0.8299 0.8299 0.6781 0.6781 0.5719 0.5719 0.5297
0.4792 0.1172 0.3924 0.3526 0.3526 0.1744 0.1654 0.1658 0.2150 0.2150
0.2158 0.3260 0.2960 0.2960 0.2945 0.2315 0.2685 0.2714 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08766912
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403827.66208449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19736583
PAW double counting = 61786.53517492 -60165.35344068
entropy T*S EENTRO = -0.00153658
eigenvalues EBANDS = -2542.58070750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64512239 eV
energy without entropy = -416.64358581 energy(sigma->0) = -416.64461020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10726
total energy-change (2. order) :-0.1616152E-01 (-0.2010459E-04)
number of electron 674.0000010 magnetization 0.0660015
augmentation part 200.1910690 magnetization 0.0396115
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.089146 electrons x Angstroem
Tr[quadrupol] -14410.309329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -3.680905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59889E-02 rms(broyden)= 0.59887E-02
rms(prec ) = 0.68732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
9.5692 5.9503 3.5938 3.5938 2.4288 2.4288 1.9350 1.5052 0.9957 0.9957
0.9071 0.9071 0.7537 0.7537 0.7579 0.7579 0.6693 0.5701 0.5701 0.5083
0.4796 0.4796 0.1163 0.3707 0.3707 0.3542 0.1756 0.1654 0.1658 0.3177
0.2970 0.2970 0.2156 0.2156 0.2154 0.2881 0.2315 0.2466 0.2466 0.2649
0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97115518
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403827.67747949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17993474
PAW double counting = 61785.34938581 -60164.16402143
entropy T*S EENTRO = -0.00153498
eigenvalues EBANDS = -2542.45116073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66128391 eV
energy without entropy = -416.65974894 energy(sigma->0) = -416.66077225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9223
total energy-change (2. order) :-0.7226468E-02 (-0.7226278E-05)
number of electron 674.0000010 magnetization 0.0127141
augmentation part 200.1914594 magnetization 0.0003826
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.091746 electrons x Angstroem
Tr[quadrupol] -14410.327829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -3.788233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41874E-02 rms(broyden)= 0.41872E-02
rms(prec ) = 0.51591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
10.3279 5.7942 3.6259 3.6259 2.5376 2.4195 1.7756 1.7756 1.0033 1.0033
1.0950 1.0950 0.8254 0.8254 0.6938 0.6938 0.6271 0.6271 0.5863 0.5863
0.5469 0.4860 0.1142 0.3970 0.3563 0.3563 0.3459 0.1654 0.1658 0.1753
0.2967 0.2967 0.2146 0.2146 0.2150 0.2988 0.2305 0.2776 0.2693 0.2479
0.2479 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86381376
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403828.11752725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17363793
PAW double counting = 61785.19848044 -60164.01509870
entropy T*S EENTRO = -0.00154260
eigenvalues EBANDS = -2541.90271094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66851038 eV
energy without entropy = -416.66696778 energy(sigma->0) = -416.66799618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8456
total energy-change (2. order) :-0.6654175E-02 (-0.6156827E-05)
number of electron 674.0000010 magnetization -0.0198942
augmentation part 200.1915778 magnetization -0.0199157
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.095218 electrons x Angstroem
Tr[quadrupol] -14410.340753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -3.931616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41656E-02 rms(broyden)= 0.41654E-02
rms(prec ) = 0.55247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
10.9227 5.9091 3.6462 3.6462 2.9379 2.4254 1.8037 1.3638 1.3638 1.0159
1.0159 1.1698 0.7404 0.7404 0.8313 0.8313 0.7739 0.7739 0.5480 0.5480
0.5252 0.5252 0.1139 0.4148 0.3794 0.3566 0.3566 0.3383 0.1752 0.1654
0.1658 0.2974 0.2974 0.2163 0.2163 0.2134 0.2922 0.2272 0.2732 0.2679
0.2393 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72041139
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403828.58523905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16905121
PAW double counting = 61785.60808877 -60164.43051498
entropy T*S EENTRO = -0.00152214
eigenvalues EBANDS = -2541.28787675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67516455 eV
energy without entropy = -416.67364242 energy(sigma->0) = -416.67465718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8348
total energy-change (2. order) :-0.4560065E-02 (-0.5922031E-05)
number of electron 674.0000010 magnetization -0.0125372
augmentation part 200.1913124 magnetization -0.0054587
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.098526 electrons x Angstroem
Tr[quadrupol] -14410.369587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -4.068172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21741E-02 rms(broyden)= 0.21737E-02
rms(prec ) = 0.24456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
11.4503 5.8495 3.6484 3.6484 3.3158 2.4372 1.7554 1.7554 1.6967 1.0040
1.0040 1.0590 1.0590 0.7366 0.7366 0.7814 0.7814 0.6775 0.6775 0.5517
0.5517 0.5254 0.5254 0.1074 0.3983 0.3631 0.3631 0.3423 0.1745 0.1654
0.1658 0.2162 0.2162 0.2093 0.2970 0.2970 0.3135 0.2872 0.2244 0.2651
0.2712 0.2390 0.2458 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58383672
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403829.36848897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16647614
PAW double counting = 61785.77871455 -60164.60101383
entropy T*S EENTRO = -0.00151761
eigenvalues EBANDS = -2540.37016860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67972462 eV
energy without entropy = -416.67820701 energy(sigma->0) = -416.67921875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7978
total energy-change (2. order) :-0.2075634E-02 (-0.3985068E-05)
number of electron 674.0000010 magnetization 0.0208673
augmentation part 200.1912422 magnetization 0.0252120
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.101745 electrons x Angstroem
Tr[quadrupol] -14410.365197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction -4.808225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15319E-02 rms(broyden)= 0.15315E-02
rms(prec ) = 0.16946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
10.1821 3.3248 3.3248 3.3407 2.6117 2.0276 2.0276 1.5183 0.9381 0.9381
1.0524 0.8271 0.8271 0.7876 0.7876 0.5005 0.5005 0.6585 0.5902 0.5902
0.5678 0.1053 0.4659 0.1654 0.1658 0.1777 0.1918 0.3723 0.3723 0.3499
0.2198 0.3090 0.3090 0.3059 0.2884 0.2636 0.2706 0.2386 0.2454 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84376469
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403830.07956029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16612125
PAW double counting = 61785.69629194 -60164.51483360
entropy T*S EENTRO = -0.00152814
eigenvalues EBANDS = -2538.92449310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68180025 eV
energy without entropy = -416.68027211 energy(sigma->0) = -416.68129087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7085
total energy-change (2. order) :-0.7594678E-03 (-0.1646065E-05)
number of electron 674.0000010 magnetization 0.0009445
augmentation part 200.1909909 magnetization -0.0030238
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.103096 electrons x Angstroem
Tr[quadrupol] -14410.357167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction -5.179706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15401E-02 rms(broyden)= 0.15397E-02
rms(prec ) = 0.17750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
10.4508 3.3244 3.3244 3.6795 2.6218 2.0867 2.0867 1.6489 0.9436 0.9436
1.1267 0.8860 0.8860 0.8008 0.8008 0.7238 0.4950 0.4950 0.5950 0.5950
0.6025 0.5699 0.1085 0.4072 0.3603 0.3603 0.1654 0.1656 0.1772 0.1912
0.3138 0.3138 0.3149 0.2138 0.2926 0.2701 0.2701 0.2387 0.2435 0.2454
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47227550
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403830.39836325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16632083
PAW double counting = 61785.83009254 -60164.64660723
entropy T*S EENTRO = -0.00153329
eigenvalues EBANDS = -2538.23718181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68255972 eV
energy without entropy = -416.68102643 energy(sigma->0) = -416.68204862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6490
total energy-change (2. order) :-0.5875875E-03 (-0.6989070E-06)
number of electron 674.0000010 magnetization 0.0038347
augmentation part 200.1913588 magnetization 0.0035766
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.104909 electrons x Angstroem
Tr[quadrupol] -14410.370428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -5.583811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89258E-03 rms(broyden)= 0.89201E-03
rms(prec ) = 0.97494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
10.7005 3.3031 3.3031 3.7346 2.6221 2.2287 2.2287 1.6193 0.9883 0.9883
1.1289 0.9352 0.9352 0.8342 0.8342 0.7586 0.4907 0.4907 0.6126 0.6126
0.5956 0.5570 0.1008 0.4428 0.4110 0.3610 0.3610 0.1656 0.1654 0.1770
0.1911 0.2074 0.3159 0.3159 0.3152 0.2931 0.2701 0.2701 0.2378 0.2412
0.2495 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06815921
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403830.96002495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16597004
PAW double counting = 61785.44999057 -60164.26539404
entropy T*S EENTRO = -0.00153404
eigenvalues EBANDS = -2537.27275109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68314731 eV
energy without entropy = -416.68161327 energy(sigma->0) = -416.68263596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5462
total energy-change (2. order) :-0.3713206E-03 (-0.3644335E-06)
number of electron 674.0000010 magnetization -0.0051655
augmentation part 200.1913024 magnetization -0.0061877
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.105799 electrons x Angstroem
Tr[quadrupol] -14410.369459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -5.946830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85878E-03 rms(broyden)= 0.85822E-03
rms(prec ) = 0.90997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
10.8423 3.3314 3.3314 3.7980 2.6315 2.3431 2.3431 1.4577 0.9501 0.9501
1.1482 1.1482 1.1189 0.8462 0.8462 0.7678 0.7239 0.4784 0.4784 0.5908
0.5908 0.5995 0.5631 0.1000 0.4085 0.3615 0.3615 0.1655 0.1656 0.1772
0.1919 0.1992 0.3259 0.3155 0.3155 0.3065 0.2879 0.2679 0.2699 0.2493
0.2453 0.2414 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.70513522
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403831.32211749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16611639
PAW double counting = 61785.43963883 -60164.25463519
entropy T*S EENTRO = -0.00153982
eigenvalues EBANDS = -2536.54855355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68351863 eV
energy without entropy = -416.68197881 energy(sigma->0) = -416.68300536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4420
total energy-change (2. order) :-0.2265439E-03 (-0.1434767E-06)
number of electron 674.0000010 magnetization -0.0086694
augmentation part 200.1913050 magnetization -0.0072894
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.106687 electrons x Angstroem
Tr[quadrupol] -14410.365335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -6.315047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74559E-03 rms(broyden)= 0.74495E-03
rms(prec ) = 0.84713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
10.8700 3.3592 3.3592 4.1710 2.6339 2.2454 2.2454 1.9461 0.9410 0.9410
1.2386 1.1421 1.1421 0.8386 0.8386 0.8131 0.7605 0.4674 0.4674 0.5929
0.5929 0.5913 0.5913 0.5330 0.0942 0.4088 0.3619 0.3619 0.1651 0.1655
0.1777 0.1949 0.1949 0.3238 0.3143 0.3143 0.3017 0.2803 0.2700 0.2664
0.2371 0.2388 0.2448 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.33691214
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403831.62544395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16657824
PAW double counting = 61785.42692310 -60164.24332660
entropy T*S EENTRO = -0.00153548
eigenvalues EBANDS = -2535.87628961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68374517 eV
energy without entropy = -416.68220969 energy(sigma->0) = -416.68323335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4530
total energy-change (2. order) :-0.1432432E-03 (-0.1132341E-06)
number of electron 674.0000010 magnetization -0.0174112
augmentation part 200.1912107 magnetization -0.0151733
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.107529 electrons x Angstroem
Tr[quadrupol] -14410.360979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -6.685745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63407E-03 rms(broyden)= 0.63332E-03
rms(prec ) = 0.69606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
10.2693 2.4587 2.4587 2.8857 2.8857 1.7936 1.7936 1.6446 1.6446 1.2295
0.9808 0.9808 0.6951 0.6951 0.8034 0.8034 0.7739 0.6431 0.6431 0.5473
0.5473 0.0994 0.4067 0.1657 0.1699 0.1763 0.1916 0.3671 0.3604 0.3598
0.2147 0.3240 0.3162 0.2969 0.2776 0.2717 0.2360 0.2534 0.2468 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.96620892
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403831.92726999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16720547
PAW double counting = 61785.37308458 -60164.19037857
entropy T*S EENTRO = -0.00153607
eigenvalues EBANDS = -2535.20363975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68388842 eV
energy without entropy = -416.68235235 energy(sigma->0) = -416.68337639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5007
total energy-change (2. order) :-0.1280170E-03 (-0.1525098E-06)
number of electron 674.0000010 magnetization -0.0052591
augmentation part 200.1911669 magnetization -0.0012161
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.108110 electrons x Angstroem
Tr[quadrupol] -14410.349612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -7.044375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75078E-03 rms(broyden)= 0.75014E-03
rms(prec ) = 0.77145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
10.2279 2.9594 2.9594 2.4280 2.4280 2.0122 1.6572 1.6572 1.8284 1.2027
1.0015 1.0015 0.9106 0.7987 0.7987 0.6892 0.6892 0.6567 0.6567 0.5621
0.5358 0.0972 0.4055 0.4055 0.1657 0.1698 0.1758 0.1758 0.1985 0.3615
0.3582 0.3260 0.3174 0.3174 0.2971 0.2775 0.2355 0.2691 0.2503 0.2471
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.60757520
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403832.07393661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16752954
PAW double counting = 61785.30103860 -60164.11982489
entropy T*S EENTRO = -0.00153061
eigenvalues EBANDS = -2534.69730465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68401643 eV
energy without entropy = -416.68248582 energy(sigma->0) = -416.68350623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3362
total energy-change (2. order) :-0.3534248E-04 (-0.6013634E-07)
number of electron 674.0000010 magnetization 0.0012126
augmentation part 200.1910957 magnetization 0.0024067
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.108299 electrons x Angstroem
Tr[quadrupol] -14410.352626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -7.056741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25857E-03 rms(broyden)= 0.25673E-03
rms(prec ) = 0.27831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
10.1502 3.2041 3.2041 2.7532 2.7532 2.3380 1.7938 1.5926 1.5926 1.1832
0.9059 0.9059 0.9979 0.7080 0.7080 0.7848 0.7848 0.6708 0.6708 0.5945
0.4921 0.4921 0.0949 0.4319 0.3984 0.1657 0.1859 0.1698 0.1750 0.1750
0.3582 0.3582 0.3237 0.3237 0.2974 0.2824 0.2793 0.2347 0.2673 0.2503
0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59520876
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403832.18797142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16785715
PAW double counting = 61785.31302253 -60164.13150976
entropy T*S EENTRO = -0.00153193
eigenvalues EBANDS = -2534.57156410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68405178 eV
energy without entropy = -416.68251985 energy(sigma->0) = -416.68354113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4774
total energy-change (2. order) :-0.1292123E-04 (-0.1140490E-06)
number of electron 674.0000010 magnetization 0.0005072
augmentation part 200.1910693 magnetization 0.0003102
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.106947 electrons x Angstroem
Tr[quadrupol] -14410.582149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction -2.501355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12202E-02 rms(broyden)= 0.12197E-02
rms(prec ) = 0.17919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
10.1517 3.2813 3.2813 2.7261 2.7261 2.3378 1.8118 1.6088 1.6088 1.1833
1.0551 0.9149 0.9149 0.6882 0.6882 0.8006 0.8006 0.7084 0.7055 0.7055
0.0267 0.5426 0.4692 0.4692 0.4172 0.4004 0.1656 0.1698 0.1854 0.1779
0.1734 0.3577 0.3369 0.3251 0.3144 0.2966 0.2350 0.2829 0.2785 0.2676
0.2494 0.2451 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15060310
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403832.26323974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16800360
PAW double counting = 61785.28295549 -60164.10111153
entropy T*S EENTRO = -0.00153213
eigenvalues EBANDS = -2539.05218047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68406470 eV
energy without entropy = -416.68253256 energy(sigma->0) = -416.68355399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2348
total energy-change (2. order) :-0.2726549E-05 (-0.5487443E-08)
number of electron 674.0000010 magnetization 0.0005072
augmentation part 200.1910693 magnetization 0.0003102
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.106352 electrons x Angstroem
Tr[quadrupol] -14410.694018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -0.266227 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38573441
Ewald energy TEWEN = 353925.18180367
-Hartree energ DENC = -403832.23277458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16790029
PAW double counting = 61785.26477880 -60164.08282301
entropy T*S EENTRO = -0.00153142
eigenvalues EBANDS = -2541.31778890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68406742 eV
energy without entropy = -416.68253600 energy(sigma->0) = -416.68355695
--------------------------------------------------------------------------------------------------------
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 -73.8614 2 -73.8522 3 -73.8576 4 -73.8628 5 -73.8658
6 -73.8678 7 -73.8626 8 -73.8722 9 -73.8684 10 -73.8504
11 -73.8582 12 -73.8508 13 -73.8665 14 -73.8589 15 -73.8620
16 -73.8551 17 -74.3686 18 -74.3889 19 -74.3745 20 -74.3752
21 -74.3675 22 -74.3908 23 -74.3746 24 -74.4015 25 -74.3832
26 -74.3787 27 -74.3779 28 -74.3724 29 -74.3890 30 -74.3788
31 -74.3847 32 -74.3948 33 -74.4143 34 -74.3762 35 -74.4071
36 -74.3753 37 -74.3698 38 -74.3577 39 -74.3730 40 -74.3699
41 -74.3878 42 -74.3870 43 -74.3863 44 -74.3855 45 -74.3674
46 -74.3804 47 -74.4038 48 -74.3699 49 -73.8998 50 -73.8275
51 -73.8997 52 -73.8557 53 -73.9187 54 -73.8321 55 -73.8744
56 -73.8630 57 -73.8600 58 -73.8516 59 -73.8516 60 -73.8753
61 -73.8745 62 -73.9090 63 -73.8467 64 -73.8534 65 -40.1704
66 -40.0355 67 -40.0043 68 -40.0720 69 -77.1338 70 -76.3635
71 -76.2521 72 -76.4239 73 -94.8874
E-fermi : -0.2068 XC(G=0): -5.1543 alpha+bet : -5.3842
Fermi energy: -0.2068107034
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5692 1.00000
2 -21.4901 1.00000
3 -20.9225 1.00000
4 -20.5892 1.00000
5 -10.7791 1.00000
6 -10.0743 1.00000
7 -9.8147 1.00000
8 -8.8189 1.00000
9 -8.4502 1.00000
10 -7.9877 1.00000
11 -7.9867 1.00000
12 -7.9847 1.00000
13 -7.9773 1.00000
14 -7.9741 1.00000
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16 -7.3405 1.00000
17 -7.2920 1.00000
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20 -7.0492 1.00000
21 -6.9100 1.00000
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24 -6.9054 1.00000
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27 -6.8845 1.00000
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31 -6.6520 1.00000
32 -6.5768 1.00000
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35 -6.4453 1.00000
36 -6.1712 1.00000
37 -6.1606 1.00000
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52 -6.0343 1.00000
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54 -5.9961 1.00000
55 -5.9800 1.00000
56 -5.9783 1.00000
57 -5.9765 1.00000
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60 -5.8962 1.00000
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79 -5.2500 1.00000
80 -5.2113 1.00000
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84 -5.1508 1.00000
85 -5.1423 1.00000
86 -5.1363 1.00000
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88 -5.1142 1.00000
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91 -5.0988 1.00000
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280 -1.4391 1.00000
281 -1.4313 1.00000
282 -1.4230 1.00000
283 -1.4198 1.00000
284 -1.4173 1.00000
285 -1.3995 1.00000
286 -1.3896 1.00000
287 -1.3511 1.00000
288 -1.2950 1.00000
289 -1.2809 1.00000
290 -1.2691 1.00000
291 -1.2676 1.00000
292 -1.2538 1.00000
293 -1.2510 1.00000
294 -1.2438 1.00000
295 -1.1560 1.00000
296 -1.1536 1.00000
297 -1.1496 1.00000
298 -0.9736 1.00000
299 -0.9659 1.00000
300 -0.9402 1.00000
301 -0.7504 1.00000
302 -0.7483 1.00000
303 -0.7439 1.00000
304 -0.7411 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.75293
E6 (eV) : -19.9615
E8 (eV) : -17.7914
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389462.09413388903.48363************ -361.18849 -171.05829 -27.13289
Hartree399700.61060399241.34281************ -246.50870 -157.42360 18.28857
E(xc) -2991.51087 -2991.69587 -3010.52551 -0.42977 -0.18833 -0.16533
Local ************************807372.41925 586.84757 321.67546 4.81898
n-local 308.85532 307.64431 244.70748 0.78045 1.98998 -0.75134
augment 3336.26243 3336.49175 3450.52835 0.63131 -0.24380 -0.28688
Kinetic 9861.88586 9857.48219 10173.02634 18.76741 4.14229 4.50634
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73053 -39.66722 -26.73718 0.02164 0.02004 -0.01912
-------------------------------------------------------------------------------------
Total -63.85851 -65.33874 6.36742 -1.07859 -1.08625 -0.74167
in kB -33.08235 -33.84919 3.29869 -0.55877 -0.56274 -0.38423
external pressure = -21.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.107E+01 0.160E+00 0.287E+04 0.105E+01 -.122E+00 -.287E+04 0.292E-01 -.354E-01 -.102E+01 0.285E-03 -.427E-03 0.270E-01
0.524E+00 -.114E+01 0.288E+04 -.500E+00 0.112E+01 -.287E+04 -.184E-01 0.139E-01 -.101E+01 -.266E-03 0.303E-03 0.268E-01
0.808E-01 -.680E+00 0.287E+04 -.561E-01 0.701E+00 -.287E+04 -.261E-01 -.250E-01 -.104E+01 0.273E-04 0.125E-03 0.272E-01
0.107E+01 -.257E+01 0.287E+04 -.106E+01 0.256E+01 -.287E+04 -.778E-02 0.209E-01 -.105E+01 -.368E-04 0.251E-03 0.273E-01
0.708E+00 0.213E+01 0.287E+04 -.712E+00 -.209E+01 -.287E+04 0.868E-02 -.421E-01 -.105E+01 0.103E-03 -.996E-04 0.273E-01
0.204E+00 0.975E+00 0.287E+04 -.195E+00 -.973E+00 -.287E+04 -.130E-01 -.671E-02 -.111E+01 -.468E-04 0.148E-03 0.277E-01
-.140E+01 0.261E+01 0.287E+04 0.139E+01 -.257E+01 -.287E+04 0.157E-01 -.478E-01 -.106E+01 0.281E-03 -.396E-03 0.274E-01
0.206E+01 0.589E+00 0.287E+04 -.203E+01 -.589E+00 -.287E+04 -.310E-01 0.397E-03 -.109E+01 -.721E-04 0.255E-03 0.274E-01
-.261E+00 -.212E+01 0.287E+04 0.250E+00 0.211E+01 -.287E+04 0.117E-01 0.545E-02 -.103E+01 -.239E-03 0.166E-03 0.273E-01
-.133E+00 -.991E+00 0.288E+04 0.104E+00 0.102E+01 -.288E+04 0.336E-01 -.245E-01 -.102E+01 0.388E-05 -.108E-03 0.268E-01
-.152E+01 -.749E+00 0.287E+04 0.150E+01 0.744E+00 -.287E+04 0.280E-01 0.270E-03 -.100E+01 0.548E-03 0.282E-03 0.268E-01
0.998E+00 -.174E+01 0.288E+04 -.993E+00 0.176E+01 -.288E+04 -.155E-01 -.179E-01 -.105E+01 -.312E-03 0.298E-03 0.271E-01
-.189E+01 0.158E+01 0.287E+04 0.187E+01 -.160E+01 -.287E+04 0.175E-01 -.126E-04 -.107E+01 0.488E-04 -.119E-03 0.274E-01
-.522E+00 0.138E+01 0.288E+04 0.532E+00 -.136E+01 -.288E+04 -.158E-01 -.179E-01 -.106E+01 0.113E-03 -.562E-03 0.273E-01
-.373E+00 0.968E+00 0.287E+04 0.373E+00 -.986E+00 -.287E+04 0.742E-02 0.175E-01 -.989E+00 0.716E-04 0.161E-03 0.273E-01
0.131E+01 0.741E+00 0.288E+04 -.131E+01 -.730E+00 -.288E+04 -.218E-03 -.795E-02 -.103E+01 -.502E-03 -.267E-03 0.271E-01
-.289E+00 -.213E+01 0.106E+04 0.279E+00 0.216E+01 -.106E+04 0.189E-01 -.236E-01 -.357E+00 0.317E-03 -.221E-03 0.922E-01
-.309E+01 0.175E+00 0.107E+04 0.310E+01 -.125E+00 -.107E+04 0.644E-02 -.505E-01 -.435E+00 0.102E-03 -.653E-03 0.923E-01
-.284E+01 -.389E+01 0.107E+04 0.287E+01 0.390E+01 -.107E+04 -.288E-01 0.856E-02 -.410E+00 -.155E-03 -.245E-03 0.920E-01
0.361E+01 0.440E+00 0.107E+04 -.360E+01 -.394E+00 -.107E+04 0.224E-03 -.427E-01 -.344E+00 -.165E-03 -.469E-03 0.919E-01
0.133E+00 0.173E+01 0.106E+04 -.115E+00 -.173E+01 -.106E+04 -.226E-01 -.166E-02 -.378E+00 0.998E-04 0.693E-03 0.925E-01
0.402E+01 0.438E+01 0.106E+04 -.393E+01 -.437E+01 -.106E+04 -.966E-01 -.849E-03 -.456E+00 -.282E-03 -.178E-04 0.923E-01
0.308E+00 -.251E+01 0.107E+04 -.277E+00 0.252E+01 -.107E+04 -.358E-01 0.803E-02 -.346E+00 -.455E-03 0.606E-03 0.923E-01
-.772E-01 0.299E+01 0.106E+04 0.126E+00 -.296E+01 -.106E+04 -.318E-01 -.353E-01 -.486E+00 -.269E-04 -.329E-05 0.928E-01
-.337E+01 -.360E+00 0.108E+04 0.335E+01 0.387E+00 -.108E+04 0.105E-01 -.120E-01 -.434E+00 0.257E-03 -.374E-03 0.921E-01
0.492E-01 -.643E+01 0.107E+04 -.472E-01 0.640E+01 -.107E+04 -.703E-02 0.384E-01 -.388E+00 -.355E-03 0.345E-03 0.922E-01
0.266E+01 0.416E+00 0.108E+04 -.267E+01 -.412E+00 -.108E+04 0.448E-02 0.189E-02 -.300E+00 -.193E-03 -.185E-03 0.919E-01
0.294E+01 -.490E+01 0.107E+04 -.297E+01 0.489E+01 -.107E+04 0.275E-01 0.740E-02 -.360E+00 0.200E-03 0.305E-03 0.924E-01
-.381E+01 0.477E+01 0.106E+04 0.377E+01 -.476E+01 -.106E+04 0.562E-01 -.180E-01 -.437E+00 0.877E-04 -.191E-03 0.928E-01
-.135E+00 0.150E+01 0.106E+04 0.105E+00 -.153E+01 -.106E+04 0.328E-01 0.163E-01 -.417E+00 0.403E-03 0.555E-03 0.927E-01
0.307E+00 0.622E+01 0.107E+04 -.333E+00 -.623E+01 -.107E+04 0.542E-02 0.123E-01 -.435E+00 0.219E-03 -.312E-03 0.924E-01
-.211E+00 -.234E+01 0.105E+04 0.194E+00 0.226E+01 -.105E+04 0.242E-01 0.730E-01 -.520E+00 -.429E-04 0.198E-03 0.934E-01
0.101E+02 0.164E+02 -.741E+03 -.101E+02 -.165E+02 0.741E+03 0.497E-02 0.559E-01 0.309E+00 -.140E-03 -.603E-03 0.935E-01
0.148E+02 -.565E+01 -.732E+03 -.148E+02 0.565E+01 0.732E+03 0.470E-01 0.438E-02 0.385E+00 -.192E-03 0.421E-03 0.942E-01
0.839E+01 0.844E+01 -.770E+03 -.845E+01 -.844E+01 0.770E+03 0.896E-01 0.117E-01 0.378E+00 -.599E-03 -.736E-03 0.936E-01
0.108E+01 -.418E+01 -.771E+03 -.111E+01 0.417E+01 0.771E+03 0.435E-01 -.638E-03 0.415E+00 0.103E-03 -.396E-03 0.936E-01
0.241E+01 0.145E+02 -.783E+03 -.242E+01 -.145E+02 0.783E+03 0.153E-01 0.419E-01 0.372E+00 0.612E-03 -.477E-04 0.933E-01
-.487E+01 -.562E+01 -.786E+03 0.489E+01 0.562E+01 0.786E+03 -.137E-01 0.168E-01 0.428E+00 0.630E-03 0.439E-03 0.936E-01
0.244E+01 0.542E+01 -.786E+03 -.244E+01 -.548E+01 0.785E+03 -.310E-02 0.625E-01 0.391E+00 -.392E-03 0.548E-03 0.934E-01
0.643E+01 -.530E+01 -.777E+03 -.642E+01 0.537E+01 0.777E+03 -.602E-02 -.791E-01 0.420E+00 0.482E-03 0.669E-03 0.938E-01
-.164E+02 -.811E+01 -.746E+03 0.164E+02 0.812E+01 0.746E+03 -.903E-02 -.588E-02 0.317E+00 0.744E-03 -.666E-03 0.929E-01
-.727E+01 0.144E+02 -.740E+03 0.737E+01 -.145E+02 0.740E+03 -.131E+00 0.649E-01 0.315E+00 0.455E-03 -.112E-02 0.934E-01
-.326E+00 -.854E+01 -.712E+03 0.351E+00 0.858E+01 0.711E+03 -.327E-01 -.483E-01 0.270E+00 -.651E-03 0.681E-04 0.936E-01
-.105E+02 0.572E+01 -.772E+03 0.105E+02 -.583E+01 0.772E+03 -.592E-01 0.122E+00 0.411E+00 0.284E-03 -.109E-02 0.934E-01
-.592E+01 -.158E+02 -.754E+03 0.591E+01 0.160E+02 0.754E+03 0.508E-02 -.143E+00 0.492E+00 -.612E-03 0.104E-02 0.933E-01
-.155E+01 -.128E+01 -.791E+03 0.155E+01 0.127E+01 0.791E+03 0.160E-02 0.125E-01 0.358E+00 -.723E-03 0.565E-03 0.937E-01
0.470E+01 -.177E+02 -.770E+03 -.471E+01 0.177E+02 0.770E+03 0.151E-01 -.564E-02 0.291E+00 -.505E-03 0.920E-03 0.934E-01
-.318E+01 0.736E+01 -.788E+03 0.320E+01 -.737E+01 0.788E+03 -.262E-01 0.212E-01 0.359E+00 0.510E-03 0.275E-04 0.935E-01
0.134E+02 0.556E+02 -.240E+04 -.137E+02 -.563E+02 0.240E+04 0.361E+00 0.744E+00 0.221E+01 -.658E-03 -.826E-03 0.304E-01
0.246E+02 0.558E+02 -.261E+04 -.247E+02 -.561E+02 0.261E+04 0.243E-01 0.293E+00 0.952E+00 -.167E-03 -.466E-03 0.276E-01
0.645E+02 0.504E+02 -.250E+04 -.651E+02 -.512E+02 0.250E+04 0.629E+00 0.861E+00 0.226E+01 -.614E-03 -.194E-03 0.298E-01
-.125E+02 0.624E+02 -.259E+04 0.126E+02 -.625E+02 0.258E+04 -.345E-01 0.196E+00 0.100E+01 0.609E-03 -.796E-03 0.276E-01
0.225E+02 -.770E+02 -.246E+04 -.222E+02 0.779E+02 0.246E+04 -.299E+00 -.903E+00 0.211E+01 -.109E-02 0.507E-03 0.300E-01
0.105E+02 -.221E+02 -.263E+04 -.105E+02 0.221E+02 0.263E+04 0.629E-01 -.368E-01 0.854E+00 0.135E-03 0.543E-03 0.273E-01
0.463E+02 -.269E+02 -.257E+04 -.467E+02 0.271E+02 0.257E+04 0.433E+00 -.254E+00 0.118E+01 0.807E-05 0.300E-03 0.297E-01
0.593E+01 0.774E+01 -.264E+04 -.597E+01 -.773E+01 0.264E+04 0.507E-01 0.383E-02 0.968E+00 0.372E-03 0.118E-03 0.278E-01
0.121E+02 0.166E+02 -.264E+04 -.122E+02 -.167E+02 0.264E+04 0.618E-01 0.144E+00 0.938E+00 -.939E-03 0.498E-04 0.278E-01
-.612E+00 0.118E+02 -.263E+04 0.565E+00 -.118E+02 0.263E+04 0.409E-01 -.831E-03 0.938E+00 0.200E-03 -.972E-03 0.279E-01
-.247E+02 0.181E+02 -.264E+04 0.247E+02 -.182E+02 0.264E+04 -.431E-02 0.979E-01 0.909E+00 0.503E-03 -.356E-03 0.272E-01
-.736E+02 0.244E+02 -.251E+04 0.740E+02 -.246E+02 0.251E+04 -.494E+00 0.182E+00 0.906E+00 0.107E-02 -.148E-02 0.292E-01
-.115E+02 -.213E+02 -.264E+04 0.116E+02 0.214E+02 0.264E+04 -.779E-01 -.851E-01 0.899E+00 0.382E-03 0.113E-02 0.283E-01
-.376E+02 -.794E+02 -.246E+04 0.381E+02 0.798E+02 0.246E+04 -.536E+00 -.503E+00 0.128E+00 -.147E-04 0.488E-03 0.310E-01
-.453E+01 -.476E+02 -.263E+04 0.458E+01 0.477E+02 0.263E+04 -.425E-01 -.159E+00 0.846E+00 -.891E-03 0.171E-02 0.276E-01
-.359E+02 -.279E+02 -.262E+04 0.359E+02 0.280E+02 0.262E+04 -.568E-01 -.429E-01 0.860E+00 0.119E-02 0.283E-03 0.280E-01
-.548E+02 0.546E+02 -.279E+03 0.583E+02 -.599E+02 0.279E+03 -.353E+01 0.547E+01 -.189E+01 -.343E-04 -.407E-06 -.249E-02
-.549E+02 -.590E+02 -.272E+03 0.586E+02 0.630E+02 0.269E+03 -.386E+01 -.420E+01 0.360E+01 -.371E-04 0.280E-04 -.213E-02
-.377E+02 0.330E+02 -.318E+03 0.455E+02 -.370E+02 0.321E+03 -.727E+01 0.381E+01 -.267E+01 -.321E-03 0.140E-03 -.264E-02
0.161E+02 -.925E+02 -.328E+03 -.161E+02 0.100E+03 0.330E+03 0.522E-02 -.779E+01 -.218E+01 -.667E-04 -.243E-03 -.263E-02
-.133E+02 -.881E+02 -.171E+04 -.214E+02 0.925E+02 0.172E+04 0.348E+02 -.426E+01 -.430E+01 -.404E-03 -.185E-03 -.150E-01
0.162E+03 -.568E+01 -.183E+04 -.197E+03 -.153E+02 0.181E+04 0.344E+02 0.215E+02 0.195E+02 -.359E-03 0.237E-03 -.158E-01
-.192E+03 0.283E+03 -.160E+04 0.212E+03 -.325E+03 0.159E+04 -.194E+02 0.413E+02 0.123E+02 -.491E-04 0.165E-03 -.153E-01
0.263E+03 0.894E+01 -.162E+04 -.313E+03 -.126E+02 0.163E+04 0.495E+02 0.395E+01 -.921E+01 0.478E-04 0.575E-04 -.155E-01
-.170E+03 -.190E+03 -.168E+04 0.173E+03 0.196E+03 0.169E+04 -.306E+01 -.665E+01 -.488E+01 -.937E-04 -.197E-03 -.152E-01
-----------------------------------------------------------------------------------------------
-.816E+02 -.536E+02 -.148E+02 0.284E-13 0.142E-12 0.102E-10 0.816E+02 0.536E+02 0.110E+02 -.119E-02 0.119E-03 0.378E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99991 6.36563 0.02367 0.010088 0.002059 -0.021799
9.61764 8.76516 0.01935 0.005906 -0.002749 -0.008013
8.23197 6.36652 0.02546 -0.001401 -0.003903 -0.033835
6.84289 8.76557 0.02916 -0.003646 0.002775 -0.018363
12.38562 3.96527 0.02637 0.004837 -0.002233 -0.025909
11.00278 1.56229 0.03635 -0.004038 -0.003606 -0.017373
9.61632 3.96473 0.02807 0.006455 -0.004679 -0.028095
2.68817 1.56535 0.02632 -0.004325 0.000675 -0.009536
15.15850 8.76606 0.03326 0.000429 -0.002947 -0.015953
13.77037 6.36691 0.02010 0.004739 0.001396 -0.017474
12.38597 8.76571 0.02429 0.005142 -0.004530 -0.008702
5.45885 6.36589 0.02054 -0.010205 0.001860 -0.035265
8.22935 1.56286 0.03089 0.002493 -0.010982 -0.019232
6.84637 3.96264 0.02583 -0.005349 -0.000656 -0.045384
5.45825 1.56244 0.02732 0.007625 -0.000416 -0.011335
4.07176 3.96295 0.02032 -0.001765 0.002855 -0.035712
12.38630 7.16197 2.31939 0.009157 -0.003491 0.003480
11.00263 4.75857 2.32063 0.017254 -0.000257 -0.022383
9.61922 7.16264 2.31834 0.000840 0.014750 -0.026658
13.77112 4.76026 2.31060 0.008184 0.002952 -0.014720
11.00369 9.56055 2.32437 -0.004580 -0.004665 0.000245
4.07624 2.35982 2.32152 -0.006168 0.009455 -0.016607
8.23370 9.56505 2.31418 -0.004523 0.011967 -0.003221
12.38995 2.35870 2.32577 0.016897 0.000542 -0.012095
8.23256 4.75747 2.31541 -0.009879 0.015302 -0.059314
6.84326 7.16129 2.31435 -0.005182 0.010230 -0.032818
5.45682 4.75809 2.30377 -0.009095 0.005061 -0.018542
15.15788 7.16079 2.31655 -0.000737 -0.002399 -0.015481
9.61712 2.35675 2.32568 0.011753 -0.012096 -0.033135
13.77199 9.56156 2.32820 0.002690 -0.013027 -0.005872
6.84640 2.35756 2.32366 -0.020873 -0.003994 -0.034924
16.54494 9.55836 2.33561 0.006272 -0.010041 -0.010982
5.45491 3.14782 4.56305 0.015844 0.022906 0.015792
4.06504 5.55427 4.54730 0.008611 0.001789 0.000653
2.67808 3.15088 4.57388 0.036617 0.011739 0.008737
12.38153 5.55261 4.57313 0.007707 -0.006874 -0.009866
6.84230 0.75385 4.58850 0.006546 -0.000582 -0.011199
11.00212 7.95660 4.58405 0.001066 0.009679 -0.003011
4.07226 0.75728 4.58418 -0.002959 0.010904 -0.005826
13.77272 7.96436 4.57742 0.004247 -0.009608 -0.000531
9.62420 5.55577 4.56395 0.004606 0.003621 -0.053160
8.24240 3.14557 4.56523 -0.028495 0.023326 -0.059815
6.84703 5.55938 4.54166 -0.007694 -0.014599 -0.011005
11.01099 3.14285 4.57817 -0.002453 0.006982 -0.029017
8.23112 7.98049 4.55780 -0.002584 0.012984 -0.030897
1.30117 0.75590 4.58922 0.001180 0.004703 -0.008183
5.45877 7.96096 4.58238 0.001275 -0.017997 -0.014298
9.61956 0.75191 4.59313 -0.007962 0.006271 -0.014178
6.83919 3.94003 6.80108 0.026220 0.011426 0.057535
5.45442 1.54142 6.89139 0.007016 0.025214 -0.048147
4.04668 3.94040 6.82991 0.047211 0.030690 0.039348
8.23129 1.54277 6.87898 0.000809 0.038657 0.009177
5.45717 6.36078 6.81664 -0.002294 -0.010541 0.028232
15.15423 8.75294 6.89565 -0.001159 0.007964 -0.020797
13.75229 6.36138 6.84077 0.021341 -0.005521 0.017331
12.38313 8.75400 6.89078 0.011744 0.011305 -0.007425
2.67924 1.54544 6.88850 0.008825 0.010662 -0.008277
12.38265 3.95068 6.88622 -0.004849 0.002197 -0.042232
11.00047 1.54684 6.89776 -0.002294 0.014265 -0.030291
9.63739 3.94694 6.83737 -0.040466 0.009166 0.015903
9.61983 8.76406 6.88616 -0.008564 -0.004256 -0.019544
8.25402 6.39428 6.79805 -0.020076 -0.043907 -0.040950
6.84647 8.76278 6.89024 0.002799 -0.011968 -0.037103
11.00382 6.35623 6.88947 0.001314 0.004445 -0.047148
8.27302 4.04909 9.58766 -0.024065 0.202621 -1.358063
8.31296 5.47279 8.73137 -0.164211 -0.173287 0.166307
5.53805 4.82112 9.54676 0.551542 -0.145230 0.268208
4.74240 6.16286 9.51304 -0.028378 -0.269594 0.036359
7.72830 4.85418 9.28194 0.155621 0.146332 -0.083151
4.71419 5.22124 9.23933 -0.586679 0.505917 -0.034477
8.42047 3.26560 10.92033 0.509137 -0.312084 0.727288
6.39301 4.38768 11.67242 -0.558975 0.282688 0.346572
7.81161 4.50689 11.43751 0.033883 -0.387614 0.946152
-----------------------------------------------------------------------------------
total drift: -0.000500 -0.000052 0.009938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4370008207 eV
energy without entropy= -454.4354693972 energy(sigma->0) = -454.43649035
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.275 7.196 7.837
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.365 0.274 7.198 7.838
29 0.366 0.275 7.197 7.838
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.193 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.194 7.837
36 0.365 0.273 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.198 7.841
42 0.367 0.276 7.198 7.841
43 0.368 0.276 7.199 7.843
44 0.367 0.275 7.198 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.274 7.199 7.838
49 0.368 0.215 7.217 7.801
50 0.374 0.212 7.206 7.793
51 0.367 0.213 7.209 7.789
52 0.375 0.214 7.204 7.793
53 0.367 0.217 7.211 7.795
54 0.374 0.213 7.206 7.793
55 0.377 0.215 7.208 7.800
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.792
60 0.377 0.218 7.213 7.808
61 0.377 0.217 7.201 7.794
62 0.386 0.228 7.223 7.836
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.204 7.794
65 1.130 0.771 0.380 2.281
66 1.133 0.651 0.327 2.110
67 1.181 0.657 0.362 2.200
68 1.169 0.619 0.346 2.133
69 0.150 0.636 0.000 0.786
70 0.147 0.640 0.000 0.787
71 0.154 0.628 0.000 0.781
72 0.154 0.626 0.000 0.780
73 0.524 0.692 0.108 1.325
--------------------------------------------------
tot 29.45 21.57 462.41 513.43
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): 6753.950
User time (sec): 5365.330
System time (sec): 1388.620
Elapsed time (sec): 6759.502
Maximum memory used (kb): 219132.
Average memory used (kb): N/A
Minor page faults: 238716
Major page faults: 0
Voluntary context switches: 3706