./iterations/neb0_image04_iter53_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 11:11:05
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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80
24 2.80
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 24 2.79 29 2.79
32 2.82
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 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 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 14 2.77 16 2.77 10 2.78 27 2.79 28 2.80
26 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- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 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 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 38 2.77 36 2.77 21 2.77 19 2.77 40 2.77 30 2.77 20 2.77 28 2.78
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.079- 34 2.75 35 2.77 36 2.77 17 2.77 18 2.77 28 2.77 27 2.78 22 2.78
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 30 2.77 38 2.77 37 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.78 20 2.78
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 39 2.76 45 2.77 19 2.77 22 2.77 21 2.77 24 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 44 2.78 20 2.78
46 2.78 6 2.79 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 19 2.77 42 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 22 2.77 31 2.77
20 2.78 14 2.79 12 2.79 16 2.79
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.80
31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 29 2.77 21 2.77 37 2.77 27 2.77 25 2.77
22 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 24 2.77 23 2.77 30 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 20 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77
34 2.77 40 2.79 58 2.82 64 2.82
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.80 56 2.81 52 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 33 2.76 45 2.77 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 28 2.76 17 2.77 38 2.77 55 2.77 47 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 48 2.77 41 2.77 37 2.77 31 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.577 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 53 2.80 49 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 46 2.77 36 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.77 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.82
46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 63 2.81 59 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.78
28 2.79 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.80 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.159 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.658 0.237- 47 2.78 49 2.78 62 2.79 51 2.80 55 2.80 54 2.80 63 2.80 43 2.80
34 2.82
54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.80 34 2.80
51 2.81
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 52 2.77 54 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81
46 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.662 0.236- 66 2.30 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.161 0.911 0.238- 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81
36 2.82
65 0.585 0.351 0.327- 71 1.01 66 2.09
66 0.453 0.557 0.307- 69 1.02 65 2.09 62 2.30
67 0.240 0.508 0.331- 70 1.00 68 1.56
68 0.108 0.655 0.331- 70 0.97 67 1.56
69 0.430 0.586 0.340- 66 1.02
70 0.154 0.570 0.313- 68 0.97 67 1.00
71 0.602 0.343 0.362- 65 1.01
72 0.343 0.453 0.382-
73 0.460 0.478 0.382-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660366040 0.662822930 0.000905430
0.410537700 0.912981750 0.000698980
0.410577210 0.663020350 0.001114170
0.160506980 0.912843090 0.001322180
0.910237780 0.412779170 0.000940800
0.910779920 0.162535840 0.001204570
0.660576770 0.412894980 0.001093630
0.160600150 0.162654460 0.000667130
0.910584440 0.912901260 0.001487600
0.910179150 0.663110860 0.000858670
0.660318990 0.912922430 0.000969160
0.160599120 0.662957240 0.001065120
0.660592180 0.162734620 0.001093430
0.410853530 0.412730750 0.001142590
0.410663450 0.162603050 0.000958670
0.160588540 0.412719710 0.000773880
0.743859750 0.745751200 0.079879850
0.743862960 0.495388840 0.080125540
0.493941140 0.745999010 0.079940380
0.993760490 0.495634260 0.079437320
0.494091860 0.995536510 0.080063460
0.244193810 0.245299800 0.079634730
0.244439510 0.995535820 0.079926820
0.994277740 0.244769770 0.079885810
0.494182190 0.495681650 0.080133990
0.244024060 0.745420640 0.080306620
0.244221520 0.495409250 0.079706350
0.994330590 0.745446200 0.080185450
0.744606320 0.245028510 0.080134040
0.744002680 0.995541420 0.080232510
0.494470050 0.245355170 0.080060950
0.994846880 0.994299150 0.080760460
0.328461330 0.327248140 0.157204600
0.077412570 0.577477600 0.156804930
0.076508060 0.327309810 0.156901660
0.827182280 0.577651270 0.157318680
0.578010580 0.078447810 0.157922800
0.577704760 0.828186090 0.157769300
0.327459960 0.078389530 0.157711510
0.827267460 0.828965740 0.157705660
0.578196300 0.577700240 0.157759290
0.579297880 0.327676510 0.157819260
0.327821120 0.577418010 0.157454850
0.827566140 0.327401980 0.158055420
0.327294820 0.829063210 0.157597660
0.077585330 0.077459460 0.157969890
0.078654340 0.826341200 0.159005030
0.828255900 0.077716020 0.158197850
0.413800190 0.407707770 0.236156970
0.411746410 0.159486540 0.237033380
0.160531980 0.406904210 0.234452440
0.661930440 0.160129300 0.237555440
0.162298190 0.658074470 0.236958720
0.910389640 0.910953930 0.237593010
0.908661960 0.661149680 0.235359170
0.660629540 0.911114590 0.237136960
0.160928230 0.159392300 0.236911640
0.910103780 0.410392930 0.236912390
0.911038100 0.160487180 0.237477520
0.661593440 0.410282650 0.238080610
0.411312830 0.910784400 0.237068230
0.411957880 0.661502020 0.235730170
0.161313510 0.911187840 0.237539250
0.660709380 0.660857320 0.237137810
0.585380260 0.350976450 0.327334370
0.453248300 0.556745690 0.306761460
0.240493660 0.507860790 0.331275870
0.107783380 0.654670880 0.331411080
0.430354450 0.586110290 0.340343120
0.154470070 0.569751970 0.313483160
0.601946730 0.342827770 0.361776840
0.342883350 0.453422920 0.382095670
0.460306160 0.477783250 0.382287420
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66036604 0.66282293 0.00090543
0.41053770 0.91298175 0.00069898
0.41057721 0.66302035 0.00111417
0.16050698 0.91284309 0.00132218
0.91023778 0.41277917 0.00094080
0.91077992 0.16253584 0.00120457
0.66057677 0.41289498 0.00109363
0.16060015 0.16265446 0.00066713
0.91058444 0.91290126 0.00148760
0.91017915 0.66311086 0.00085867
0.66031899 0.91292243 0.00096916
0.16059912 0.66295724 0.00106512
0.66059218 0.16273462 0.00109343
0.41085353 0.41273075 0.00114259
0.41066345 0.16260305 0.00095867
0.16058854 0.41271971 0.00077388
0.74385975 0.74575120 0.07987985
0.74386296 0.49538884 0.08012554
0.49394114 0.74599901 0.07994038
0.99376049 0.49563426 0.07943732
0.49409186 0.99553651 0.08006346
0.24419381 0.24529980 0.07963473
0.24443951 0.99553582 0.07992682
0.99427774 0.24476977 0.07988581
0.49418219 0.49568165 0.08013399
0.24402406 0.74542064 0.08030662
0.24422152 0.49540925 0.07970635
0.99433059 0.74544620 0.08018545
0.74460632 0.24502851 0.08013404
0.74400268 0.99554142 0.08023251
0.49447005 0.24535517 0.08006095
0.99484688 0.99429915 0.08076046
0.32846133 0.32724814 0.15720460
0.07741257 0.57747760 0.15680493
0.07650806 0.32730981 0.15690166
0.82718228 0.57765127 0.15731868
0.57801058 0.07844781 0.15792280
0.57770476 0.82818609 0.15776930
0.32745996 0.07838953 0.15771151
0.82726746 0.82896574 0.15770566
0.57819630 0.57770024 0.15775929
0.57929788 0.32767651 0.15781926
0.32782112 0.57741801 0.15745485
0.82756614 0.32740198 0.15805542
0.32729482 0.82906321 0.15759766
0.07758533 0.07745946 0.15796989
0.07865434 0.82634120 0.15900503
0.82825590 0.07771602 0.15819785
0.41380019 0.40770777 0.23615697
0.41174641 0.15948654 0.23703338
0.16053198 0.40690421 0.23445244
0.66193044 0.16012930 0.23755544
0.16229819 0.65807447 0.23695872
0.91038964 0.91095393 0.23759301
0.90866196 0.66114968 0.23535917
0.66062954 0.91111459 0.23713696
0.16092823 0.15939230 0.23691164
0.91010378 0.41039293 0.23691239
0.91103810 0.16048718 0.23747752
0.66159344 0.41028265 0.23808061
0.41131283 0.91078440 0.23706823
0.41195788 0.66150202 0.23573017
0.16131351 0.91118784 0.23753925
0.66070938 0.66085732 0.23713781
0.58538026 0.35097645 0.32733437
0.45324830 0.55674569 0.30676146
0.24049366 0.50786079 0.33127587
0.10778338 0.65467088 0.33141108
0.43035445 0.58611029 0.34034312
0.15447007 0.56975197 0.31348316
0.60194673 0.34282777 0.36177684
0.34288335 0.45342292 0.38209567
0.46030616 0.47778325 0.38228742
position of ions in cartesian coordinates (Angst):
10.99573648 6.36411835 0.02630493
9.61265762 8.76602731 0.02030706
8.22744740 6.36601389 0.03236933
6.83982369 8.76469596 0.03841252
12.37993434 3.96331414 0.02733251
10.99873387 1.56059375 0.03499566
9.61260999 3.96442609 0.03177259
2.68222429 1.56173268 0.01938174
15.15617899 8.76525449 0.04321837
13.76698526 6.36688292 0.02494644
12.38162865 8.76545775 0.02815644
5.45561579 6.36540793 0.03094431
8.22602966 1.56250234 0.03176678
6.84304332 3.96284923 0.03319500
5.45436579 1.56123907 0.02785168
4.06831952 3.96274323 0.02248308
12.38113142 7.16035714 2.32070236
10.99329605 4.75649388 2.32784024
9.61168282 7.16273649 2.32246090
13.76524513 4.75885028 2.30784579
10.99665223 9.55867983 2.32603667
4.06715896 2.35525491 2.31358103
8.22877808 9.55867320 2.32206695
12.38032533 2.35016580 2.32087551
8.22673381 4.75930530 2.32808574
6.83767130 7.15718325 2.33310105
5.45393514 4.75668984 2.31566176
15.15638550 7.15742867 2.32958077
9.61367790 2.35265011 2.32808719
13.76741540 9.55872697 2.33094798
6.84225323 2.35578654 2.32596375
16.54161318 9.54679927 2.34628620
5.45570086 3.14208486 4.56717289
4.05948291 5.54467208 4.55556152
2.66266233 3.14267699 4.55837176
12.37306649 5.54633957 4.57048719
6.84321619 0.75321949 4.58803834
10.99596147 7.95185872 4.58357879
4.06506377 0.75265991 4.58189985
13.76715980 7.95934455 4.58172990
9.61285561 5.54680976 4.58328798
8.23907493 3.14619787 4.58503025
6.83540681 5.54409992 4.57444326
10.99007815 3.14356196 4.59189127
8.22455410 7.96028041 4.57859224
1.28957326 0.74372981 4.58940641
5.45281295 7.93414494 4.61947973
9.61360407 0.74619318 4.59602920
6.84786801 3.91462091 6.86092972
5.44909624 1.53131579 6.88639154
4.03545452 3.90690550 6.81140901
8.22642435 1.53748727 6.90155865
5.44738582 6.31852584 6.88422249
15.14322434 8.74655713 6.90265015
13.73929262 6.34805258 6.83775170
12.37505002 8.74809971 6.88940079
2.66777807 1.53041094 6.88285470
12.36522070 3.94040257 6.88287649
10.99023964 1.54092347 6.89929488
9.60940039 3.93934371 6.91681610
9.60907051 8.74492938 6.88740402
8.23433797 6.35143558 6.84853015
6.83958981 8.74880302 6.90108829
10.98864680 6.34524547 6.88942549
8.43567169 3.36991309 9.50985316
8.11140931 5.34561389 8.91216049
5.48162921 4.87624375 9.62436324
4.82411801 6.28584615 9.62829142
8.02036867 5.62755916 9.88778873
4.87098498 5.47049416 9.10744209
8.57417067 3.29167324 10.51049001
6.31503978 4.35355658 11.10080104
7.75193483 4.58745317 11.10637184
--------------------------------------------------------------------------------------------------------
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 4602 (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 : 9008
total energy-change (2. order) : 0.4226985E+04 (-0.2539216E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.629919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078132
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -405049.13497889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09413210
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00444796
eigenvalues EBANDS = 2472.12669301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.98543956 eV
energy without entropy = 4226.98099160 energy(sigma->0) = 4226.98395690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4332313E+04 (-0.3931510E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.629919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078132
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -405049.13497889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09413210
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00236857
eigenvalues EBANDS = -1860.17924529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.32731526 eV
energy without entropy = -105.32494670 energy(sigma->0) = -105.32652574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3213119E+03 (-0.3008754E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.629919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078132
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -405049.13497889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09413210
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00501589
eigenvalues EBANDS = -2181.49852827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.63921378 eV
energy without entropy = -426.64422967 energy(sigma->0) = -426.64088575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8447488E+01 (-0.8345079E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.629919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078132
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -405049.13497889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09413210
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00916523
eigenvalues EBANDS = -2189.95016548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08670166 eV
energy without entropy = -435.09586689 energy(sigma->0) = -435.08975673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2860531E+00 (-0.2851286E+00)
number of electron 674.0000010 magnetization 69.7829523
augmentation part 188.7029413 magnetization 54.6527717
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.629919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99648E+01 rms(broyden)= 0.99644E+01
rms(prec ) = 0.10032E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078132
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -405049.13497889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.09413210
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00924106
eigenvalues EBANDS = -2190.23629440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37275474 eV
energy without entropy = -435.38199580 energy(sigma->0) = -435.37583510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5739307E+02 (-0.1147077E+02)
number of electron 674.0000011 magnetization 66.4959222
augmentation part 198.5442651 magnetization 48.0374474
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.149776 electrons x Angstroem
Tr[quadrupol] -14306.341718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction 0.815741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67961E+01 rms(broyden)= 0.67959E+01
rms(prec ) = 0.70069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46742225
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404316.31946796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.59042584
PAW double counting = 52092.33346395 -50383.48438506
entropy T*S EENTRO = 0.00061159
eigenvalues EBANDS = -2784.95019699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.97968602 eV
energy without entropy = -377.98029760 energy(sigma->0) = -377.97988988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10069
total energy-change (2. order) :-0.1459614E+03 (-0.1829234E+02)
number of electron 674.0000010 magnetization 63.6629767
augmentation part 193.8460431 magnetization 52.0680998
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.175160 electrons x Angstroem
Tr[quadrupol] -14327.067015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138417 eV
added-field ion interaction -44.296255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94726E+01 rms(broyden)= 0.94724E+01
rms(prec ) = 0.10927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
1.3773 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.21766531
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -405102.49438009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.53894205
PAW double counting = 57204.21693807 -55540.92683565
entropy T*S EENTRO = -0.00477218
eigenvalues EBANDS = -2039.87111570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.94111783 eV
energy without entropy = -523.93634565 energy(sigma->0) = -523.93952711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.8189244E+02 (-0.7841042E+01)
number of electron 674.0000011 magnetization 62.1825368
augmentation part 199.4554019 magnetization 48.8889594
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 1.864436 electrons x Angstroem
Tr[quadrupol] -14319.270766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101696 eV
added-field ion interaction 4.591699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63306E+01 rms(broyden)= 0.63303E+01
rms(prec ) = 0.79406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8118
1.6792 0.4999 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14234051
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404612.81384820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28929542
PAW double counting = 60220.11781809 -58589.93185414
entropy T*S EENTRO = 0.00456157
eigenvalues EBANDS = -2467.23942887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04867525 eV
energy without entropy = -442.05323682 energy(sigma->0) = -442.05019578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.1344012E+02 (-0.4549196E+01)
number of electron 674.0000010 magnetization 60.0002020
augmentation part 199.9005122 magnetization 47.1110525
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -2.133882 electrons x Angstroem
Tr[quadrupol] -14310.911476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.133214 eV
added-field ion interaction -11.622015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70956E+01 rms(broyden)= 0.70953E+01
rms(prec ) = 0.98890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
2.1228 0.7145 0.3036 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.89710875
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404370.07566863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23654436
PAW double counting = 61171.71126662 -59550.72412610
entropy T*S EENTRO = 0.00983288
eigenvalues EBANDS = -2697.92619529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.48879703 eV
energy without entropy = -455.49862991 energy(sigma->0) = -455.49207466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) : 0.5280308E+02 (-0.4771900E+01)
number of electron 674.0000011 magnetization 58.0114955
augmentation part 201.4095796 magnetization 39.4872136
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.429284 electrons x Angstroem
Tr[quadrupol] -14318.799101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059765 eV
added-field ion interaction 20.577872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47984E+01 rms(broyden)= 0.47981E+01
rms(prec ) = 0.57421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.3085 0.7561 0.2903 0.2903 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.17044446
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404545.40535315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.34590224
PAW double counting = 62189.22038581 -60576.95626448
entropy T*S EENTRO = 0.00219215
eigenvalues EBANDS = -2495.44546761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68572024 eV
energy without entropy = -402.68791238 energy(sigma->0) = -402.68645095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9598
total energy-change (2. order) : 0.2507338E+02 (-0.8381438E+00)
number of electron 674.0000011 magnetization 57.1320162
augmentation part 201.3709881 magnetization 41.5957501
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.348407 electrons x Angstroem
Tr[quadrupol] -14319.255194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003551 eV
added-field ion interaction 3.976610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26301E+01 rms(broyden)= 0.26300E+01
rms(prec ) = 0.28940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
1.9864 0.7894 0.7894 0.2850 0.2850 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.62539665
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404604.41063293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.46224176
PAW double counting = 62812.68236971 -61204.62360554
entropy T*S EENTRO = 0.01688656
eigenvalues EBANDS = -2390.74744103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.61234445 eV
energy without entropy = -377.62923100 energy(sigma->0) = -377.61797330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.1420790E+01 (-0.7000215E+00)
number of electron 674.0000011 magnetization 56.0206842
augmentation part 201.2094806 magnetization 39.8088924
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.293851 electrons x Angstroem
Tr[quadrupol] -14317.268462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002526 eV
added-field ion interaction 3.353921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20379E+01 rms(broyden)= 0.20378E+01
rms(prec ) = 0.24526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
1.9457 0.8148 0.8148 0.5384 0.2699 0.2699 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00373278
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404568.71224502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.20655922
PAW double counting = 61979.13294810 -60359.95521649
entropy T*S EENTRO = -0.00560599
eigenvalues EBANDS = -2436.24416722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.19155427 eV
energy without entropy = -376.18594827 energy(sigma->0) = -376.18968560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.1073817E+01 (-0.2523638E+00)
number of electron 674.0000011 magnetization 54.6453634
augmentation part 200.9441046 magnetization 38.8174876
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.096209 electrons x Angstroem
Tr[quadrupol] -14317.614058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 1.098101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13978E+01 rms(broyden)= 0.13977E+01
rms(prec ) = 0.15066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.9983 0.8628 0.8628 0.7145 0.2789 0.2789 0.1083 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75016764
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404588.59863168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52212306
PAW double counting = 62002.44835349 -60382.55307586
entropy T*S EENTRO = -0.00686127
eigenvalues EBANDS = -2413.20988717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.26537142 eV
energy without entropy = -377.25851015 energy(sigma->0) = -377.26308433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.2317925E+01 (-0.1116028E+00)
number of electron 674.0000011 magnetization 52.5725953
augmentation part 200.8107743 magnetization 36.0370636
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.115799 electrons x Angstroem
Tr[quadrupol] -14318.246101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -1.321692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11624E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
2.0106 0.9693 0.9693 0.6619 0.1084 0.2806 0.2806 0.2992 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33025352
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404619.63610445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.27844784
PAW double counting = 62155.11014175 -60536.22637914
entropy T*S EENTRO = -0.00658852
eigenvalues EBANDS = -2378.81550813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.58329676 eV
energy without entropy = -379.57670824 energy(sigma->0) = -379.58110058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.5904699E+01 (-0.1462977E+00)
number of electron 674.0000011 magnetization 50.1621724
augmentation part 200.6551998 magnetization 33.8137861
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.216717 electrons x Angstroem
Tr[quadrupol] -14318.945851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction -3.766745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12809E+01 rms(broyden)= 0.12809E+01
rms(prec ) = 0.15983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
1.9751 1.1623 1.1623 0.7012 0.5531 0.5531 0.2752 0.2752 0.1083 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88421886
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404655.97452214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.44581075
PAW double counting = 62126.35946009 -60506.17233176
entropy T*S EENTRO = 0.00262601
eigenvalues EBANDS = -2344.41569800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48799583 eV
energy without entropy = -385.49062185 energy(sigma->0) = -385.48887117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11301
total energy-change (2. order) :-0.4422991E+01 (-0.2112433E+00)
number of electron 674.0000011 magnetization 47.1719611
augmentation part 200.3060604 magnetization 31.7625716
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.151092 electrons x Angstroem
Tr[quadrupol] -14319.849924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000668 eV
added-field ion interaction -2.175315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10002E+01 rms(broyden)= 0.10002E+01
rms(prec ) = 0.11817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
1.8637 1.4418 1.4418 0.9869 0.5799 0.5799 0.1083 0.2764 0.2764 0.2609
0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47635490
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404691.26340701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.88476673
PAW double counting = 62003.56146952 -60381.01191223
entropy T*S EENTRO = 0.00374037
eigenvalues EBANDS = -2314.94443976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.91098711 eV
energy without entropy = -389.91472748 energy(sigma->0) = -389.91223390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.4566631E+01 (-0.1369968E+00)
number of electron 674.0000011 magnetization 45.6678341
augmentation part 200.0985770 magnetization 30.9524023
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.041613 electrons x Angstroem
Tr[quadrupol] -14320.844414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -0.350799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70137E+00 rms(broyden)= 0.70133E+00
rms(prec ) = 0.72165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
1.8486 1.5453 1.5453 0.9432 0.5370 0.5370 0.4791 0.1083 0.2751 0.2751
0.2472 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30148803
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404721.65645526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.57784810
PAW double counting = 61920.50159914 -60296.43204599
entropy T*S EENTRO = 0.00336798
eigenvalues EBANDS = -2289.15586051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.47761816 eV
energy without entropy = -394.48098614 energy(sigma->0) = -394.47874082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.2040695E+01 (-0.3131838E-01)
number of electron 674.0000011 magnetization 42.5365421
augmentation part 200.0841368 magnetization 28.1840916
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.021783 electrons x Angstroem
Tr[quadrupol] -14321.159395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.011346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65358E+00 rms(broyden)= 0.65357E+00
rms(prec ) = 0.66867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
1.9980 1.9980 1.3070 0.7030 0.7030 0.7233 0.7233 0.1083 0.2754 0.2754
0.3199 0.2403 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66366960
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404727.45455479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.05523876
PAW double counting = 61906.82365437 -60282.69888685
entropy T*S EENTRO = -0.00089211
eigenvalues EBANDS = -2284.28898262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.51831327 eV
energy without entropy = -396.51742116 energy(sigma->0) = -396.51801590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.2722800E+01 (-0.7015131E-01)
number of electron 674.0000011 magnetization 39.6241602
augmentation part 200.1502402 magnetization 26.3496009
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.029027 electrons x Angstroem
Tr[quadrupol] -14321.446071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.188330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65242E+00 rms(broyden)= 0.65241E+00
rms(prec ) = 0.67600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
2.5270 2.0847 0.9015 0.9015 0.9895 0.7290 0.7290 0.3926 0.1083 0.2759
0.2759 0.2822 0.2043 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84064270
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404729.25603977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.33509139
PAW double counting = 61877.09436317 -60253.04129660
entropy T*S EENTRO = -0.00864972
eigenvalues EBANDS = -2283.58766524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24111371 eV
energy without entropy = -399.23246399 energy(sigma->0) = -399.23823047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.1953333E+01 (-0.6498139E-01)
number of electron 674.0000011 magnetization 37.5434035
augmentation part 200.1916683 magnetization 25.3595426
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.075777 electrons x Angstroem
Tr[quadrupol] -14321.472193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -1.995359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60063E+00 rms(broyden)= 0.60063E+00
rms(prec ) = 0.62829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.6713 2.1321 1.0010 1.0010 0.8365 0.8365 0.6322 0.1083 0.4061 0.2755
0.2755 0.3443 0.2477 0.2134 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65681032
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404728.26544630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.14142992
PAW double counting = 61836.81188093 -60212.57378119
entropy T*S EENTRO = -0.01545997
eigenvalues EBANDS = -2283.33232085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19444678 eV
energy without entropy = -401.17898681 energy(sigma->0) = -401.18929346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11139
total energy-change (2. order) :-0.1657463E+01 (-0.3311844E-01)
number of electron 674.0000011 magnetization 35.3503786
augmentation part 200.1875960 magnetization 24.0604654
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098844 electrons x Angstroem
Tr[quadrupol] -14321.498614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -3.782402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55694E+00 rms(broyden)= 0.55694E+00
rms(prec ) = 0.58385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7516
2.7887 2.0803 1.0600 1.0600 0.8799 0.8799 0.6308 0.5049 0.5049 0.1083
0.2755 0.2755 0.3227 0.2452 0.2047 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86964963
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404725.67161474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.90718916
PAW double counting = 61809.83565703 -60185.40963604
entropy T*S EENTRO = -0.02007138
eigenvalues EBANDS = -2284.74552377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.85190974 eV
energy without entropy = -402.83183836 energy(sigma->0) = -402.84521928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.1865278E+01 (-0.3597880E-01)
number of electron 674.0000011 magnetization 28.3096450
augmentation part 200.1537395 magnetization 17.9100265
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.088727 electrons x Angstroem
Tr[quadrupol] -14321.630777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -3.659974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50594E+00 rms(broyden)= 0.50594E+00
rms(prec ) = 0.51891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
3.7997 1.9645 1.5088 1.5088 0.9390 0.9390 0.6419 0.6419 0.6857 0.4105
0.1083 0.2756 0.2756 0.3117 0.2446 0.2055 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99213377
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404723.54864657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.40014428
PAW double counting = 61806.93775046 -60182.66282528
entropy T*S EENTRO = -0.01341509
eigenvalues EBANDS = -2287.20476968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.71718776 eV
energy without entropy = -404.70377267 energy(sigma->0) = -404.71271606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14203
total energy-change (2. order) :-0.4275300E+01 (-0.2220969E+00)
number of electron 674.0000011 magnetization 24.2981417
augmentation part 200.0616048 magnetization 16.7596593
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.044166 electrons x Angstroem
Tr[quadrupol] -14322.058967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -1.558297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50274E+00 rms(broyden)= 0.50272E+00
rms(prec ) = 0.52038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
5.5027 2.0561 1.6388 1.6388 0.9556 0.9556 0.7415 0.6452 0.6452 0.4676
0.1083 0.2754 0.2754 0.3269 0.2496 0.2419 0.2044 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09398366
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404712.47444167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80650280
PAW double counting = 61785.22758198 -60161.62696021
entropy T*S EENTRO = -0.02455663
eigenvalues EBANDS = -2300.37703852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99248823 eV
energy without entropy = -408.96793160 energy(sigma->0) = -408.98430269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.2634827E+01 (-0.6853894E-01)
number of electron 674.0000011 magnetization 23.5057785
augmentation part 200.0198759 magnetization 17.9946922
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.053788 electrons x Angstroem
Tr[quadrupol] -14321.979141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -1.897773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55479E+00 rms(broyden)= 0.55478E+00
rms(prec ) = 0.56847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
5.5182 2.0595 1.6414 1.6414 0.9562 0.9562 0.7403 0.6459 0.6459 0.4666
0.1083 0.2754 0.2754 0.3270 0.2490 0.2417 0.2044 0.2020 0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75447986
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404699.34775754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43158327
PAW double counting = 61726.36566930 -60102.91898237
entropy T*S EENTRO = -0.02776451
eigenvalues EBANDS = -2313.26698340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62731502 eV
energy without entropy = -411.59955051 energy(sigma->0) = -411.61806018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.8180841E+00 (-0.4205327E-02)
number of electron 674.0000011 magnetization 23.5898578
augmentation part 200.0165342 magnetization 18.4997116
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.062356 electrons x Angstroem
Tr[quadrupol] -14321.862363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.200092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54883E+00 rms(broyden)= 0.54883E+00
rms(prec ) = 0.55998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
5.5146 2.0217 1.6156 1.6156 0.9524 0.9524 0.7538 0.6372 0.6372 0.4728
0.4760 0.1083 0.2755 0.2755 0.3313 0.2668 0.2442 0.2046 0.2025 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45213211
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404694.58800935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62894261
PAW double counting = 61710.18947540 -60086.76246470
entropy T*S EENTRO = -0.02612242
eigenvalues EBANDS = -2317.72179314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44539914 eV
energy without entropy = -412.41927671 energy(sigma->0) = -412.43669166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) : 0.5685675E-01 (-0.7926721E-03)
number of electron 674.0000011 magnetization 23.9441641
augmentation part 200.0180004 magnetization 18.8069974
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.061618 electrons x Angstroem
Tr[quadrupol] -14321.868572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -2.174048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54782E+00 rms(broyden)= 0.54782E+00
rms(prec ) = 0.55892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
5.4962 2.0366 1.6077 1.6077 0.7319 0.9510 0.9510 0.7609 0.6344 0.6344
0.4677 0.3341 0.2755 0.2755 0.1083 0.2638 0.2451 0.2037 0.2033 0.1641
0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47817826
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404695.20795973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68348766
PAW double counting = 61712.01822224 -60088.59354544
entropy T*S EENTRO = -0.02650164
eigenvalues EBANDS = -2317.12286410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38854238 eV
energy without entropy = -412.36204075 energy(sigma->0) = -412.37970850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.1327833E+00 (-0.2572283E-03)
number of electron 674.0000011 magnetization 25.7304588
augmentation part 200.0180437 magnetization 20.3931360
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059731 electrons x Angstroem
Tr[quadrupol] -14321.900744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -2.107477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54151E+00 rms(broyden)= 0.54151E+00
rms(prec ) = 0.55228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
5.4106 1.6925 2.0618 1.5983 1.5983 0.9476 0.9476 0.7563 0.6310 0.6310
0.4573 0.3435 0.3435 0.1083 0.2755 0.2755 0.3263 0.2560 0.2427 0.2044
0.2021 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54475601
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404696.97791398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81399100
PAW double counting = 61713.97380392 -60090.51166937
entropy T*S EENTRO = -0.02768227
eigenvalues EBANDS = -2315.45348472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25575906 eV
energy without entropy = -412.22807679 energy(sigma->0) = -412.24653163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12465
total energy-change (2. order) : 0.3783625E+00 (-0.2618813E-02)
number of electron 674.0000011 magnetization 30.5257194
augmentation part 200.0137538 magnetization 24.1527229
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.065921 electrons x Angstroem
Tr[quadrupol] -14321.995469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -2.522549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50950E+00 rms(broyden)= 0.50950E+00
rms(prec ) = 0.52030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
5.6397 4.2679 2.0183 1.5827 1.5827 0.9394 0.9394 0.7485 0.6387 0.6387
0.6006 0.6006 0.5276 0.1083 0.2756 0.2756 0.3592 0.3095 0.2512 0.2394
0.2044 0.2020 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12966165
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404703.78240548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24384384
PAW double counting = 61724.52409674 -60100.96464211
entropy T*S EENTRO = -0.02887208
eigenvalues EBANDS = -2308.38151953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87739659 eV
energy without entropy = -411.84852452 energy(sigma->0) = -411.86777257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16166
total energy-change (2. order) : 0.6516146E+00 (-0.1541262E-01)
number of electron 674.0000011 magnetization 35.4682143
augmentation part 200.0379241 magnetization 26.6241104
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.087745 electrons x Angstroem
Tr[quadrupol] -14322.217540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -3.619465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50750E+00 rms(broyden)= 0.50749E+00
rms(prec ) = 0.52213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
6.7355 5.6931 1.9439 1.6024 1.6024 0.9547 0.9547 0.7325 0.7325 0.7311
0.6413 0.6413 0.5240 0.1083 0.3931 0.2756 0.2756 0.3156 0.2711 0.2463
0.2325 0.2043 0.2020 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03264699
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404717.42318555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26822306
PAW double counting = 61773.32332592 -60149.90405400
entropy T*S EENTRO = -0.00873579
eigenvalues EBANDS = -2293.89644304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22578204 eV
energy without entropy = -411.21704625 energy(sigma->0) = -411.22287011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15993
total energy-change (2. order) : 0.3650358E+00 (-0.1381569E-01)
number of electron 674.0000011 magnetization 30.7526698
augmentation part 200.0559353 magnetization 20.5532189
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.097391 electrons x Angstroem
Tr[quadrupol] -14322.341891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -4.017379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67761E+00 rms(broyden)= 0.67760E+00
rms(prec ) = 0.69122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
6.1524 4.1827 2.0036 1.5656 1.5656 0.9323 0.9323 0.4930 0.7683 0.6792
0.6792 0.6482 0.6482 0.5391 0.3953 0.1083 0.2756 0.2756 0.3161 0.2743
0.2470 0.2352 0.2043 0.2020 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63468122
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404724.36597180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11353129
PAW double counting = 61826.95423103 -60203.94670661
entropy T*S EENTRO = -0.00566726
eigenvalues EBANDS = -2286.62728445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86074621 eV
energy without entropy = -410.85507896 energy(sigma->0) = -410.85885713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14846
total energy-change (2. order) :-0.9547217E+00 (-0.7697747E-02)
number of electron 674.0000011 magnetization 17.2417500
augmentation part 200.0550025 magnetization 8.2204159
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.091992 electrons x Angstroem
Tr[quadrupol] -14322.131556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -3.794675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55978E+00 rms(broyden)= 0.55978E+00
rms(prec ) = 0.58001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
8.2388 2.2348 2.2348 2.0609 1.5809 1.5809 0.9444 0.9444 0.8495 0.6820
0.6820 0.6158 0.6158 0.5274 0.5274 0.1083 0.2756 0.2756 0.3304 0.3006
0.2491 0.2379 0.2044 0.2021 0.2145 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85741493
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404713.08845060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88362821
PAW double counting = 61773.61160355 -60150.30722008
entropy T*S EENTRO = -0.00878204
eigenvalues EBANDS = -2298.14610224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81546789 eV
energy without entropy = -411.80668585 energy(sigma->0) = -411.81254054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17739
total energy-change (2. order) :-0.7575046E+00 (-0.1038515E+00)
number of electron 674.0000011 magnetization 6.5253555
augmentation part 200.0670189 magnetization 3.2300282
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.064448 electrons x Angstroem
Tr[quadrupol] -14321.129796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.466199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58410E+00 rms(broyden)= 0.58405E+00
rms(prec ) = 0.59582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
13.4266 2.6031 2.6031 2.1188 1.6220 1.6220 0.9951 0.9951 0.8312 0.8312
0.6245 0.6245 0.5896 0.5396 0.5396 0.1083 0.3638 0.2756 0.2756 0.3201
0.2860 0.2503 0.2374 0.2044 0.2020 0.1812 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18601752
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404659.20040407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84224307
PAW double counting = 61610.42172939 -59986.77818772
entropy T*S EENTRO = -0.01377616
eigenvalues EBANDS = -2353.41303491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57297252 eV
energy without entropy = -412.55919636 energy(sigma->0) = -412.56838046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17562
total energy-change (2. order) :-0.7563650E+00 (-0.4923666E-01)
number of electron 674.0000011 magnetization 3.4560639
augmentation part 200.1257612 magnetization 2.3931992
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.012828 electrons x Angstroem
Tr[quadrupol] -14319.938886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.299518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38673E+00 rms(broyden)= 0.38671E+00
rms(prec ) = 0.41284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
15.2418 2.5784 2.5784 2.1318 1.6050 1.6050 1.0434 1.0434 0.7559 0.7559
0.6638 0.6638 0.5900 0.5317 0.5317 0.1083 0.3679 0.2756 0.2756 0.3278
0.2936 0.2525 0.2378 0.2128 0.2039 0.2020 0.1798 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35281450
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404603.64027289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80182418
PAW double counting = 61519.57726453 -59896.36935185
entropy T*S EENTRO = 0.01074476
eigenvalues EBANDS = -2410.44480109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32933749 eV
energy without entropy = -413.34008225 energy(sigma->0) = -413.33291908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14755
total energy-change (2. order) :-0.7693188E+00 (-0.4958234E-02)
number of electron 674.0000011 magnetization 3.4692527
augmentation part 200.1387992 magnetization 3.0254686
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.003333 electrons x Angstroem
Tr[quadrupol] -14319.642906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.028102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34986E+00 rms(broyden)= 0.34986E+00
rms(prec ) = 0.37744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
15.2520 2.5816 2.5816 2.1222 1.6062 1.6062 1.0632 1.0632 0.6856 0.6856
0.7022 0.7022 0.5974 0.5181 0.5181 0.3461 0.3461 0.1083 0.2755 0.2755
0.3529 0.3163 0.2791 0.2508 0.2378 0.2044 0.2020 0.1812 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68043892
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404587.43132218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90684659
PAW double counting = 61515.84071997 -59892.88011302
entropy T*S EENTRO = 0.00582959
eigenvalues EBANDS = -2426.60349649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09865626 eV
energy without entropy = -414.10448585 energy(sigma->0) = -414.10059945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.1831296E+00 (-0.2670070E-03)
number of electron 674.0000011 magnetization 4.0219334
augmentation part 200.1384193 magnetization 3.6146764
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.004045 electrons x Angstroem
Tr[quadrupol] -14319.539085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.070311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32323E+00 rms(broyden)= 0.32323E+00
rms(prec ) = 0.34868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
16.2616 2.6566 2.6566 2.0109 1.7078 1.7078 1.1410 1.1410 0.8881 0.8881
0.6879 0.6879 0.6345 0.6345 0.6143 0.5275 0.5275 0.1083 0.3635 0.2756
0.2756 0.3228 0.2933 0.2502 0.2429 0.2384 0.2044 0.2020 0.1807 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72264809
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404584.44959150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69019842
PAW double counting = 61531.83121056 -59909.01784791
entropy T*S EENTRO = 0.00526660
eigenvalues EBANDS = -2429.44611047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28178585 eV
energy without entropy = -414.28705245 energy(sigma->0) = -414.28354138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14720
total energy-change (2. order) :-0.8819667E+00 (-0.3351191E-02)
number of electron 674.0000011 magnetization 3.7874687
augmentation part 200.1601566 magnetization 3.3590273
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.010780 electrons x Angstroem
Tr[quadrupol] -14319.020161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.219535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27806E+00 rms(broyden)= 0.27805E+00
rms(prec ) = 0.30246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
18.2652 2.6234 2.6234 1.9098 1.9098 1.7510 1.2829 1.2829 0.9282 0.9282
0.6907 0.6907 0.6185 0.6185 0.6037 0.5530 0.5530 0.4027 0.1083 0.2756
0.2756 0.3362 0.3050 0.2652 0.2493 0.2378 0.2044 0.2020 0.1932 0.1806
0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87186936
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404567.27977711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64918725
PAW double counting = 61602.25054666 -59980.16448197
entropy T*S EENTRO = 0.00569540
eigenvalues EBANDS = -2445.87923253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16375258 eV
energy without entropy = -415.16944798 energy(sigma->0) = -415.16565105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15189
total energy-change (2. order) :-0.7255131E+00 (-0.4306849E-02)
number of electron 674.0000011 magnetization 2.0720463
augmentation part 200.1979848 magnetization 1.7179772
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.042272 electrons x Angstroem
Tr[quadrupol] -14318.478911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 2.248209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18093E+00 rms(broyden)= 0.18092E+00
rms(prec ) = 0.19366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
20.2173 2.4817 2.4817 1.9550 1.9550 1.7420 1.3131 1.3131 0.9775 0.9775
0.7709 0.7709 0.5829 0.5829 0.5759 0.5759 0.5922 0.4985 0.1083 0.3544
0.2756 0.2756 0.3150 0.2998 0.2517 0.2517 0.2384 0.2044 0.2020 0.1811
0.1852 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90049458
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404543.12919467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68430693
PAW double counting = 61666.63662625 -60045.34205822
entropy T*S EENTRO = 0.00300987
eigenvalues EBANDS = -2471.02489080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88926569 eV
energy without entropy = -415.89227557 energy(sigma->0) = -415.89026898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13654
total energy-change (2. order) :-0.2445586E+00 (-0.2006629E-02)
number of electron 674.0000011 magnetization 1.2482933
augmentation part 200.2148460 magnetization 1.1818828
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.047460 electrons x Angstroem
Tr[quadrupol] -14318.002472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 1.249724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13434E+00 rms(broyden)= 0.13434E+00
rms(prec ) = 0.14179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
21.3006 2.4206 2.4206 2.0196 2.0196 1.8010 1.3631 1.3631 1.0593 1.0593
0.8228 0.8228 0.6037 0.6037 0.6220 0.5508 0.5508 0.4739 0.4739 0.1083
0.2756 0.2756 0.3460 0.3141 0.2828 0.2501 0.2431 0.2388 0.2044 0.2020
0.1808 0.1849 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90199545
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404528.58641678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33370195
PAW double counting = 61651.68712680 -60030.42530356
entropy T*S EENTRO = 0.00253276
eigenvalues EBANDS = -2484.42990131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13382431 eV
energy without entropy = -416.13635707 energy(sigma->0) = -416.13466857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12394
total energy-change (2. order) :-0.2368302E+00 (-0.9810614E-03)
number of electron 674.0000011 magnetization 1.3682468
augmentation part 200.2224424 magnetization 1.4380716
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.085374 electrons x Angstroem
Tr[quadrupol] -14317.746177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 4.540569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11761E+00 rms(broyden)= 0.11761E+00
rms(prec ) = 0.13174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
21.7014 2.4027 2.4027 2.1367 2.1367 1.8776 1.3557 1.3557 1.0911 1.0911
0.8450 0.8450 0.6214 0.6214 0.6364 0.5993 0.5993 0.5036 0.5036 0.1083
0.3637 0.2756 0.2756 0.3281 0.3037 0.2727 0.2481 0.2388 0.2388 0.2044
0.2020 0.1808 0.1849 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19269399
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404515.36471694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03204172
PAW double counting = 61647.84479519 -60026.54492403
entropy T*S EENTRO = 0.00158131
eigenvalues EBANDS = -2500.91456608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37065448 eV
energy without entropy = -416.37223579 energy(sigma->0) = -416.37118159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11862
total energy-change (2. order) :-0.1713011E+00 (-0.7902423E-03)
number of electron 674.0000011 magnetization 1.4698671
augmentation part 200.2190001 magnetization 1.5078550
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.098654 electrons x Angstroem
Tr[quadrupol] -14317.398723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 6.129905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87885E-01 rms(broyden)= 0.87883E-01
rms(prec ) = 0.96722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
22.0667 2.3834 2.3834 2.2613 2.2613 1.9921 1.3066 1.3066 1.0711 1.0711
0.8864 0.8864 0.6823 0.6823 0.6323 0.6323 0.6227 0.5310 0.5310 0.4283
0.1083 0.2756 0.2756 0.3459 0.3097 0.2928 0.2598 0.2511 0.2375 0.2325
0.2044 0.2020 0.1849 0.1808 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78195783
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404504.04718120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83109878
PAW double counting = 61657.50767777 -60036.16279006
entropy T*S EENTRO = 0.00070625
eigenvalues EBANDS = -2513.83586528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54195553 eV
energy without entropy = -416.54266179 energy(sigma->0) = -416.54219095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11487
total energy-change (2. order) :-0.9907080E-01 (-0.5654979E-03)
number of electron 674.0000011 magnetization 1.3866312
augmentation part 200.2184332 magnetization 1.3891525
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.100077 electrons x Angstroem
Tr[quadrupol] -14317.072075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 6.516901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82736E-01 rms(broyden)= 0.82735E-01
rms(prec ) = 0.87505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
22.4962 2.3808 2.3808 2.4073 2.4073 2.2144 1.2958 1.2958 1.0981 0.9600
0.9600 0.8666 0.8666 0.7779 0.6118 0.6118 0.6111 0.5320 0.5320 0.5105
0.1083 0.3526 0.2756 0.2756 0.3146 0.3065 0.2713 0.2490 0.2384 0.2384
0.2044 0.2020 0.1849 0.1812 0.1801 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.16894542
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404494.77775244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71913037
PAW double counting = 61663.00541262 -60041.58842038
entropy T*S EENTRO = -0.00006057
eigenvalues EBANDS = -2523.55072171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64102633 eV
energy without entropy = -416.64096576 energy(sigma->0) = -416.64100614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.1056445E+00 (-0.7381507E-03)
number of electron 674.0000011 magnetization 1.2096101
augmentation part 200.2183906 magnetization 1.1943137
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.099566 electrons x Angstroem
Tr[quadrupol] -14316.622230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 6.483630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62437E-01 rms(broyden)= 0.62435E-01
rms(prec ) = 0.65179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
22.7345 2.3833 2.3833 2.4849 2.4849 2.4717 1.2974 1.2974 1.2572 1.0098
1.0098 0.8460 0.8460 0.7445 0.6103 0.6103 0.6371 0.5247 0.5247 0.5193
0.4433 0.1083 0.2756 0.2756 0.3519 0.3192 0.3002 0.2702 0.2488 0.2378
0.2378 0.2044 0.2020 0.1850 0.1808 0.1655 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13567768
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404482.14827641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60286280
PAW double counting = 61664.80480704 -60043.25937946
entropy T*S EENTRO = -0.00042709
eigenvalues EBANDS = -2536.26437577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74667085 eV
energy without entropy = -416.74624376 energy(sigma->0) = -416.74652848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.1141323E+00 (-0.6320329E-03)
number of electron 674.0000011 magnetization 1.1536956
augmentation part 200.2195606 magnetization 1.1244975
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.102579 electrons x Angstroem
Tr[quadrupol] -14316.241305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 6.373783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55719E-01 rms(broyden)= 0.55718E-01
rms(prec ) = 0.57719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
22.8349 3.0788 2.3780 2.3780 2.3686 2.3686 1.6669 1.2885 1.2885 0.9927
0.9927 0.8684 0.8684 0.8793 0.6995 0.6123 0.6123 0.5889 0.5889 0.5323
0.5323 0.1083 0.2756 0.2756 0.3663 0.3397 0.3138 0.2956 0.2657 0.2494
0.2372 0.2372 0.2044 0.2020 0.1850 0.1808 0.1651 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02581333
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404470.98400376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48149351
PAW double counting = 61662.64458005 -60040.96763129
entropy T*S EENTRO = -0.00017059
eigenvalues EBANDS = -2547.44332473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86080311 eV
energy without entropy = -416.86063252 energy(sigma->0) = -416.86074625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11976
total energy-change (2. order) :-0.5859598E-01 (-0.8389689E-03)
number of electron 674.0000011 magnetization 0.8965090
augmentation part 200.2216659 magnetization 0.8083916
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.101598 electrons x Angstroem
Tr[quadrupol] -14315.821774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction 5.706606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54725E-01 rms(broyden)= 0.54724E-01
rms(prec ) = 0.58023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
22.9135 3.9231 2.3821 2.3821 2.1678 2.1678 2.0729 1.3081 1.3081 0.9548
0.9548 0.8966 0.8966 0.9321 0.6116 0.6116 0.6876 0.6876 0.5322 0.5322
0.5582 0.4706 0.1083 0.2756 0.2756 0.3549 0.3305 0.3088 0.2935 0.2655
0.2493 0.2373 0.2373 0.2044 0.2020 0.1850 0.1808 0.1652 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35864220
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404458.98227425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39866598
PAW double counting = 61665.87505546 -60044.17956952
entropy T*S EENTRO = 0.00005794
eigenvalues EBANDS = -2558.77241726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91939909 eV
energy without entropy = -416.91945703 energy(sigma->0) = -416.91941841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.5252861E-01 (-0.5628344E-03)
number of electron 674.0000011 magnetization 0.3917537
augmentation part 200.2239386 magnetization 0.3125523
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.096953 electrons x Angstroem
Tr[quadrupol] -14315.536788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 5.156413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38923E-01 rms(broyden)= 0.38922E-01
rms(prec ) = 0.40832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
23.1746 4.9513 2.3870 2.3870 2.3508 2.3508 2.1227 1.3073 1.3073 0.9671
0.9671 0.9057 0.9057 0.9116 0.9116 0.7061 0.6123 0.6123 0.5748 0.5748
0.5285 0.5285 0.1083 0.3712 0.2756 0.2756 0.3450 0.3116 0.3001 0.2725
0.2589 0.2492 0.2373 0.2373 0.2044 0.2020 0.1850 0.1808 0.1652 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.80847544
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404450.59711615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31916347
PAW double counting = 61666.42880370 -60044.76785298
entropy T*S EENTRO = -0.00005926
eigenvalues EBANDS = -2566.54578228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97192770 eV
energy without entropy = -416.97186844 energy(sigma->0) = -416.97190795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12365
total energy-change (2. order) :-0.1025708E+00 (-0.9896990E-03)
number of electron 674.0000011 magnetization 0.1833799
augmentation part 200.2331381 magnetization 0.1619327
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.084335 electrons x Angstroem
Tr[quadrupol] -14315.150581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 4.233686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35989E-01 rms(broyden)= 0.35987E-01
rms(prec ) = 0.42111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
23.3696 5.7828 2.3876 2.3876 2.3882 2.3882 2.0883 1.2922 1.2922 1.0857
1.0857 0.9433 0.9433 0.8651 0.8651 0.6148 0.6148 0.6197 0.6197 0.6171
0.5291 0.5291 0.4827 0.1083 0.3719 0.2756 0.2756 0.3428 0.3156 0.2963
0.2695 0.2523 0.2499 0.2373 0.2373 0.2044 0.2020 0.1850 0.1808 0.1652
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.88581591
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404439.23203771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18468318
PAW double counting = 61665.77768414 -60044.14746998
entropy T*S EENTRO = 0.00000523
eigenvalues EBANDS = -2576.92561962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07449849 eV
energy without entropy = -417.07450372 energy(sigma->0) = -417.07450023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.4981999E-01 (-0.4073149E-03)
number of electron 674.0000011 magnetization 0.1733184
augmentation part 200.2347002 magnetization 0.1712720
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.075844 electrons x Angstroem
Tr[quadrupol] -14314.967129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 3.581139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28874E-01 rms(broyden)= 0.28874E-01
rms(prec ) = 0.33264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
23.4646 7.5583 2.3881 2.3881 2.3679 2.1067 2.1067 1.4334 1.4334 1.3159
1.3159 0.9522 0.9522 0.8609 0.8609 0.7059 0.7059 0.6151 0.6151 0.5725
0.5725 0.5300 0.5300 0.1083 0.3922 0.2756 0.2756 0.3548 0.3277 0.3074
0.2968 0.2670 0.2494 0.2445 0.2372 0.2372 0.2044 0.2020 0.1808 0.1850
0.1652 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23330796
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404434.29157539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13555226
PAW double counting = 61664.79630337 -60043.12841282
entropy T*S EENTRO = 0.00020261
eigenvalues EBANDS = -2581.25213684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12431847 eV
energy without entropy = -417.12452109 energy(sigma->0) = -417.12438601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11997
total energy-change (2. order) :-0.8683919E-01 (-0.5422526E-03)
number of electron 674.0000011 magnetization 0.0821302
augmentation part 200.2302648 magnetization 0.0640817
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.063924 electrons x Angstroem
Tr[quadrupol] -14314.841322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 2.827600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23202E-01 rms(broyden)= 0.23201E-01
rms(prec ) = 0.24578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
23.4544 8.8636 2.3884 2.3884 2.5193 2.2411 2.2411 1.4314 1.4314 1.3167
1.3167 0.9467 0.9467 0.8784 0.8784 0.7217 0.7217 0.6134 0.6134 0.5291
0.5291 0.6103 0.5558 0.5558 0.1083 0.3818 0.3497 0.2756 0.2756 0.3120
0.3097 0.2931 0.2669 0.2489 0.2439 0.2372 0.2372 0.2044 0.2020 0.1808
0.1850 0.1652 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47981844
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404431.85036521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06672105
PAW double counting = 61668.18598236 -60046.48976516
entropy T*S EENTRO = 0.00038018
eigenvalues EBANDS = -2582.98636968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21115766 eV
energy without entropy = -417.21153784 energy(sigma->0) = -417.21128439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.5304387E-01 (-0.1522457E-03)
number of electron 674.0000011 magnetization -0.0102593
augmentation part 200.2273376 magnetization -0.0114105
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.053783 electrons x Angstroem
Tr[quadrupol] -14314.816401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 2.218536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14397E-01 rms(broyden)= 0.14396E-01
rms(prec ) = 0.16331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
23.4633 10.0093 2.3862 2.3862 2.4570 2.4570 2.3820 1.3147 1.3147 1.4937
1.3751 0.9434 0.9434 0.8810 0.8810 0.8324 0.8324 0.6134 0.6134 0.6019
0.6019 0.6012 0.5289 0.5289 0.4344 0.1083 0.2756 0.2756 0.3586 0.3435
0.3133 0.3032 0.2910 0.2662 0.2492 0.2422 0.2372 0.2372 0.2044 0.2020
0.1808 0.1850 0.1652 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87078886
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404431.84412351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01470733
PAW double counting = 61670.14064219 -60048.49060108
entropy T*S EENTRO = 0.00020019
eigenvalues EBANDS = -2582.33825588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26420153 eV
energy without entropy = -417.26440172 energy(sigma->0) = -417.26426826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.4426817E-01 (-0.8413401E-04)
number of electron 674.0000011 magnetization -0.0167949
augmentation part 200.2279556 magnetization 0.0016748
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.045467 electrons x Angstroem
Tr[quadrupol] -14314.812622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 1.739860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11738E-01 rms(broyden)= 0.11737E-01
rms(prec ) = 0.14564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
23.7416 10.6677 2.1785 2.1785 2.4655 2.4655 2.1256 1.5543 1.5543 0.8310
0.8310 0.7903 0.7903 0.7152 0.7152 0.6431 0.6431 0.5314 0.5314 0.5518
0.3804 0.3804 0.3583 0.1431 0.3274 0.3120 0.3120 0.2982 0.1643 0.1680
0.1804 0.1850 0.2021 0.2039 0.2776 0.2659 0.2494 0.2348 0.2348 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39213708
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404432.04131578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96630139
PAW double counting = 61669.30787291 -60047.69892692
entropy T*S EENTRO = 0.00013157
eigenvalues EBANDS = -2581.61711032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30846970 eV
energy without entropy = -417.30860128 energy(sigma->0) = -417.30851356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.3042936E-01 (-0.3894122E-04)
number of electron 674.0000011 magnetization 0.0491408
augmentation part 200.2294530 magnetization 0.0664731
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.039065 electrons x Angstroem
Tr[quadrupol] -14314.822636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.378310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79464E-02 rms(broyden)= 0.79462E-02
rms(prec ) = 0.90535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
23.4854 11.1667 2.1949 2.1949 2.5204 2.3735 2.3735 1.5554 1.5554 1.1003
0.8295 0.8295 0.7726 0.7726 0.6771 0.6771 0.6182 0.5298 0.5298 0.5355
0.4480 0.4197 0.3840 0.1425 0.3486 0.3268 0.3102 0.3102 0.2984 0.1643
0.1681 0.1803 0.1850 0.2021 0.2038 0.2733 0.2652 0.2493 0.2355 0.2355
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03060346
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404432.56848853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93768747
PAW double counting = 61667.76632604 -60046.16566338
entropy T*S EENTRO = 0.00024214
eigenvalues EBANDS = -2580.72204662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33889906 eV
energy without entropy = -417.33914120 energy(sigma->0) = -417.33897977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.1855207E-01 (-0.1653428E-04)
number of electron 674.0000011 magnetization 0.0613181
augmentation part 200.2288612 magnetization 0.0616770
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.034527 electrons x Angstroem
Tr[quadrupol] -14314.832877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.218223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67970E-02 rms(broyden)= 0.67968E-02
rms(prec ) = 0.77568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
23.3883 11.5536 2.2026 2.2026 2.7295 2.4403 2.4403 1.5616 1.5616 1.3280
0.8395 0.8395 0.8105 0.8105 0.6523 0.6523 0.5314 0.5314 0.6095 0.6095
0.5582 0.3936 0.3936 0.1446 0.3536 0.1639 0.1681 0.1801 0.1849 0.2020
0.2039 0.3375 0.3229 0.3056 0.3056 0.2916 0.2701 0.2632 0.2493 0.2423
0.2354 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87052544
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404433.20191942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92404451
PAW double counting = 61666.58446740 -60044.97299596
entropy T*S EENTRO = 0.00024206
eigenvalues EBANDS = -2579.94425553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35745112 eV
energy without entropy = -417.35769319 energy(sigma->0) = -417.35753181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9139
total energy-change (2. order) :-0.1184356E-01 (-0.8819378E-05)
number of electron 674.0000011 magnetization 0.0373512
augmentation part 200.2280204 magnetization 0.0308147
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.029339 electrons x Angstroem
Tr[quadrupol] -14314.849640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.947620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58474E-02 rms(broyden)= 0.58472E-02
rms(prec ) = 0.73866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
23.4431 11.7777 2.1986 2.1986 2.7368 2.5584 2.5584 1.5617 1.5617 1.4225
0.8442 0.8442 0.8511 0.8511 0.6640 0.6640 0.6350 0.6350 0.5295 0.5295
0.5639 0.4698 0.4230 0.3826 0.1481 0.3513 0.1636 0.1681 0.1800 0.1850
0.2019 0.2040 0.3320 0.3112 0.3112 0.3012 0.2873 0.2661 0.2575 0.2487
0.2420 0.2353 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59993223
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404434.11639413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91619370
PAW double counting = 61665.15835182 -60043.54190244
entropy T*S EENTRO = 0.00022814
eigenvalues EBANDS = -2578.76814437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36929469 eV
energy without entropy = -417.36952283 energy(sigma->0) = -417.36937073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8287
total energy-change (2. order) :-0.5887163E-02 (-0.4552017E-05)
number of electron 674.0000011 magnetization 0.0090396
augmentation part 200.2279405 magnetization 0.0049836
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.026800 electrons x Angstroem
Tr[quadrupol] -14314.861705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.865614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38490E-02 rms(broyden)= 0.38488E-02
rms(prec ) = 0.50021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
23.4927 11.9203 2.2004 2.2004 2.7698 2.7698 2.5607 1.5577 1.5577 1.5117
0.8420 0.8420 0.9046 0.9046 0.7128 0.7128 0.6739 0.6739 0.5320 0.5320
0.6246 0.5448 0.4034 0.4034 0.1481 0.3660 0.1636 0.1681 0.3493 0.3299
0.3116 0.3116 0.1800 0.1849 0.2019 0.2040 0.2959 0.2801 0.2661 0.2514
0.2350 0.2465 0.2373 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51793066
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404434.63150755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91148912
PAW double counting = 61664.43434434 -60042.82020947
entropy T*S EENTRO = 0.00024673
eigenvalues EBANDS = -2578.16991604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37518185 eV
energy without entropy = -417.37542858 energy(sigma->0) = -417.37526410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8262
total energy-change (2. order) :-0.4034173E-02 (-0.4937501E-05)
number of electron 674.0000011 magnetization 0.0114445
augmentation part 200.2281430 magnetization 0.0121416
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.023898 electrons x Angstroem
Tr[quadrupol] -14314.869963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.700590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23644E-02 rms(broyden)= 0.23641E-02
rms(prec ) = 0.27694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
16.8073 11.8289 3.0747 1.8595 1.8595 2.2502 2.0674 1.4280 1.1687 1.1687
0.9301 0.9301 0.7912 0.7912 0.5908 0.5908 0.5123 0.5123 0.5490 0.4519
0.3878 0.1435 0.3480 0.3480 0.3393 0.1683 0.1652 0.2024 0.1829 0.1851
0.3162 0.3060 0.2992 0.2753 0.2664 0.2301 0.2504 0.2483 0.2381 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35291120
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404435.16103901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90830704
PAW double counting = 61664.23852873 -60042.63037533
entropy T*S EENTRO = 0.00024012
eigenvalues EBANDS = -2577.47022915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37921603 eV
energy without entropy = -417.37945614 energy(sigma->0) = -417.37929607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7786
total energy-change (2. order) :-0.1328119E-02 (-0.3192889E-05)
number of electron 674.0000011 magnetization -0.0117132
augmentation part 200.2279602 magnetization -0.0126030
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.021680 electrons x Angstroem
Tr[quadrupol] -14314.873555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.506179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19263E-02 rms(broyden)= 0.19260E-02
rms(prec ) = 0.20854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
16.9055 11.8866 3.3494 1.8858 1.8858 2.2889 2.0001 1.6757 1.1550 1.1550
0.9217 0.9217 0.8695 0.8695 0.5810 0.5810 0.5146 0.5146 0.5766 0.4717
0.4717 0.1439 0.3635 0.3635 0.3518 0.1683 0.1653 0.1824 0.1851 0.2026
0.3221 0.3064 0.3064 0.2964 0.2708 0.2668 0.2304 0.2495 0.2483 0.2377
0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15850323
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404435.67885671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91050784
PAW double counting = 61663.90323492 -60042.28818622
entropy T*S EENTRO = 0.00027909
eigenvalues EBANDS = -2576.76846665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38054414 eV
energy without entropy = -417.38082323 energy(sigma->0) = -417.38063717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6978
total energy-change (2. order) :-0.1020263E-02 (-0.1585920E-05)
number of electron 674.0000011 magnetization -0.0147724
augmentation part 200.2278748 magnetization -0.0108985
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.020049 electrons x Angstroem
Tr[quadrupol] -14314.869935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.288654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15552E-02 rms(broyden)= 0.15549E-02
rms(prec ) = 0.17896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
16.8710 11.9750 3.8004 1.9256 1.9256 2.2273 2.2273 1.7178 0.9110 0.9110
1.0800 1.0800 1.0515 1.0515 0.7089 0.6017 0.6017 0.5118 0.5118 0.5307
0.4836 0.1332 0.3854 0.3706 0.3432 0.3432 0.1683 0.1652 0.1825 0.1850
0.2018 0.3160 0.3160 0.3007 0.2966 0.2724 0.2666 0.2300 0.2486 0.2486
0.2386 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94097992
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.02750644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91058873
PAW double counting = 61663.89168111 -60042.27888753
entropy T*S EENTRO = 0.00027676
eigenvalues EBANDS = -2576.20113733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38156441 eV
energy without entropy = -417.38184117 energy(sigma->0) = -417.38165666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6753
total energy-change (2. order) :-0.5105530E-03 (-0.9137603E-06)
number of electron 674.0000011 magnetization -0.0187187
augmentation part 200.2278139 magnetization -0.0138560
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.017541 electrons x Angstroem
Tr[quadrupol] -14314.910137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.985252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20031E-02 rms(broyden)= 0.20028E-02
rms(prec ) = 0.27413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
17.1890 11.9763 4.0626 2.2822 2.2822 1.9083 1.9083 1.7086 1.2697 1.1249
1.1249 0.9137 0.9137 0.9388 0.8052 0.5918 0.5918 0.5232 0.5232 0.5324
0.4878 0.4275 0.1132 0.3847 0.3459 0.3459 0.3418 0.1682 0.1652 0.1825
0.1849 0.2016 0.3147 0.3087 0.2973 0.2784 0.2295 0.2387 0.2387 0.2484
0.2446 0.2627 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63758055
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.27796041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91101529
PAW double counting = 61664.00679503 -60042.39586176
entropy T*S EENTRO = 0.00026841
eigenvalues EBANDS = -2576.64635245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38207496 eV
energy without entropy = -417.38234338 energy(sigma->0) = -417.38216443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5730
total energy-change (2. order) :-0.2765269E-03 (-0.4902603E-06)
number of electron 674.0000011 magnetization -0.0150648
augmentation part 200.2278341 magnetization -0.0094618
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.016010 electrons x Angstroem
Tr[quadrupol] -14314.926328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.185889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16700E-02 rms(broyden)= 0.16697E-02
rms(prec ) = 0.22628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
17.2606 12.0253 4.1919 1.8749 1.8749 2.2794 2.2794 1.6543 1.4139 1.1369
1.1369 0.9118 0.9118 1.0272 0.9113 0.5979 0.5979 0.5183 0.5183 0.5591
0.5591 0.4986 0.1178 0.4048 0.3818 0.3489 0.1649 0.1682 0.1820 0.1849
0.2020 0.3322 0.3245 0.3162 0.3079 0.2969 0.2282 0.2385 0.2385 0.2471
0.2471 0.2764 0.2622 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83821873
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.43169575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91133220
PAW double counting = 61664.02395345 -60042.41429579
entropy T*S EENTRO = 0.00027181
eigenvalues EBANDS = -2576.69257650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38235149 eV
energy without entropy = -417.38262330 energy(sigma->0) = -417.38244209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4666
total energy-change (2. order) :-0.8000730E-04 (-0.2104403E-06)
number of electron 674.0000011 magnetization -0.0075583
augmentation part 200.2278003 magnetization -0.0029091
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.015686 electrons x Angstroem
Tr[quadrupol] -14314.935630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.302269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93208E-03 rms(broyden)= 0.93155E-03
rms(prec ) = 0.10156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
12.1324 10.9130 3.7319 2.2420 2.2420 1.7624 1.3438 1.3438 0.9398 0.9398
1.0935 0.8383 0.8383 0.8075 0.6380 0.6380 0.5323 0.5323 0.0515 0.5563
0.4689 0.4689 0.4066 0.3599 0.1648 0.1680 0.1836 0.1845 0.3396 0.3187
0.3028 0.3028 0.2307 0.2367 0.2367 0.2798 0.2474 0.2587 0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95459994
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.52306172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91167025
PAW double counting = 61664.03326560 -60042.42398247
entropy T*S EENTRO = 0.00027814
eigenvalues EBANDS = -2576.71764160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38243149 eV
energy without entropy = -417.38270963 energy(sigma->0) = -417.38252421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6082
total energy-change (2. order) : 0.2841785E-04 (-0.2899158E-06)
number of electron 674.0000011 magnetization -0.0100668
augmentation part 200.2276846 magnetization -0.0068246
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.015707 electrons x Angstroem
Tr[quadrupol] -14314.939145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.304010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10931E-02 rms(broyden)= 0.10926E-02
rms(prec ) = 0.14060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
12.1324 11.0322 3.7953 2.2663 2.0739 2.0739 1.3901 1.3901 0.9742 0.9742
1.0780 0.8295 0.8295 0.7699 0.7699 0.5293 0.5293 0.6358 0.0355 0.5624
0.5547 0.4255 0.4255 0.3712 0.1649 0.1680 0.3408 0.1847 0.1833 0.3216
0.3013 0.3013 0.2256 0.2365 0.2365 0.2733 0.2733 0.2473 0.2610 0.2610
0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95634059
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.69866598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91248189
PAW double counting = 61664.06776259 -60042.45877835
entropy T*S EENTRO = 0.00027710
eigenvalues EBANDS = -2576.54426128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38240308 eV
energy without entropy = -417.38268017 energy(sigma->0) = -417.38249544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3109
total energy-change (2. order) :-0.8719419E-04 (-0.2823233E-07)
number of electron 674.0000011 magnetization -0.0063525
augmentation part 200.2277500 magnetization -0.0027307
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.015831 electrons x Angstroem
Tr[quadrupol] -14314.936198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.314301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78201E-03 rms(broyden)= 0.78142E-03
rms(prec ) = 0.92745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
11.7486 11.7486 3.8102 2.3510 2.1601 2.1601 1.3614 1.3614 0.9676 0.9676
1.0625 0.8870 0.8870 0.7870 0.7870 0.6703 0.5340 0.5340 0.5646 0.5646
0.0406 0.5159 0.4249 0.4249 0.3775 0.3508 0.1649 0.1680 0.1832 0.1845
0.2049 0.3261 0.3054 0.2999 0.2360 0.2360 0.2793 0.2479 0.2527 0.2674
0.2674 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96663123
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.64110907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91213190
PAW double counting = 61664.02382042 -60042.41453560
entropy T*S EENTRO = 0.00027735
eigenvalues EBANDS = -2576.61214686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38249027 eV
energy without entropy = -417.38276762 energy(sigma->0) = -417.38258272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2540
total energy-change (2. order) :-0.4571246E-04 (-0.5706056E-08)
number of electron 674.0000011 magnetization -0.0029626
augmentation part 200.2277323 magnetization -0.0003684
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.015778 electrons x Angstroem
Tr[quadrupol] -14314.934621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.309919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53109E-03 rms(broyden)= 0.53024E-03
rms(prec ) = 0.60780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
11.7755 11.7755 3.7999 2.4992 2.2862 2.2862 1.3677 1.3677 0.9863 0.9863
1.0768 1.0768 0.8222 0.8222 0.8147 0.8147 0.5353 0.5353 0.5998 0.5998
0.5617 0.0432 0.4377 0.4377 0.3821 0.3598 0.3442 0.1649 0.1680 0.1862
0.1832 0.1832 0.3152 0.3027 0.2992 0.2355 0.2355 0.2784 0.2673 0.2673
0.2592 0.2475 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96224986
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.66782608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91223588
PAW double counting = 61664.01649861 -60042.40695297
entropy T*S EENTRO = 0.00027280
eigenvalues EBANDS = -2576.58145446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38253598 eV
energy without entropy = -417.38280879 energy(sigma->0) = -417.38262692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3745
total energy-change (2. order) :-0.8495523E-04 (-0.5676324E-07)
number of electron 674.0000011 magnetization 0.0008048
augmentation part 200.2277065 magnetization 0.0023999
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.015931 electrons x Angstroem
Tr[quadrupol] -14314.929766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.275041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40931E-03 rms(broyden)= 0.40821E-03
rms(prec ) = 0.50348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
11.8312 11.8312 3.8246 2.5400 2.2978 2.2978 1.5500 1.5500 1.3310 0.9585
0.9585 1.0633 0.8037 0.8037 0.7941 0.7445 0.7445 0.5364 0.5364 0.6002
0.0431 0.5533 0.4957 0.4498 0.4248 0.3710 0.1647 0.1679 0.1777 0.1856
0.1833 0.3449 0.3168 0.3066 0.3066 0.2354 0.2354 0.2892 0.2809 0.2627
0.2627 0.2683 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92737169
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.69751451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91229883
PAW double counting = 61663.97507202 -60042.36516519
entropy T*S EENTRO = 0.00027263
eigenvalues EBANDS = -2576.51739678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38262094 eV
energy without entropy = -417.38289357 energy(sigma->0) = -417.38271182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3698
total energy-change (2. order) :-0.8424759E-04 (-0.5742945E-07)
number of electron 674.0000011 magnetization 0.0000240
augmentation part 200.2276406 magnetization 0.0006027
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.016020 electrons x Angstroem
Tr[quadrupol] -14314.924889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.234422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29707E-03 rms(broyden)= 0.29554E-03
rms(prec ) = 0.38762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
12.1082 3.6867 3.2065 2.7588 2.7588 1.6800 1.6800 1.5174 0.7374 0.7374
0.9511 0.9511 0.8229 0.7658 0.7658 0.6699 0.0311 0.5352 0.5352 0.5639
0.4298 0.4298 0.4334 0.3842 0.3626 0.1646 0.1678 0.1798 0.1852 0.3262
0.3133 0.3007 0.2352 0.2352 0.2792 0.2792 0.2693 0.2546 0.2501 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88675214
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.72851137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91241150
PAW double counting = 61663.96420935 -60042.35405805
entropy T*S EENTRO = 0.00027153
eigenvalues EBANDS = -2576.44622065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38270519 eV
energy without entropy = -417.38297671 energy(sigma->0) = -417.38279570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) :-0.1170824E-03 (-0.2747455E-07)
number of electron 674.0000011 magnetization -0.0026736
augmentation part 200.2276304 magnetization -0.0021062
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.016150 electrons x Angstroem
Tr[quadrupol] -14314.919192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.196227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20480E-03 rms(broyden)= 0.20258E-03
rms(prec ) = 0.22110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
12.3096 3.4768 3.4768 2.8866 2.8866 1.7426 1.7426 1.6072 1.0363 1.0363
0.7373 0.7373 0.8201 0.7209 0.7209 0.0301 0.6776 0.5350 0.5350 0.5584
0.5584 0.4304 0.4304 0.4080 0.3697 0.1645 0.1757 0.1677 0.1846 0.3311
0.3148 0.3054 0.2917 0.2326 0.2337 0.2772 0.2683 0.2683 0.2461 0.2523
0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84855675
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.71371856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91225388
PAW double counting = 61663.94451802 -60042.33429266
entropy T*S EENTRO = 0.00027141
eigenvalues EBANDS = -2576.42285148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38282227 eV
energy without entropy = -417.38309368 energy(sigma->0) = -417.38291274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.9647952E-04 (-0.3165910E-07)
number of electron 674.0000011 magnetization -0.0024674
augmentation part 200.2276403 magnetization -0.0014390
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.016188 electrons x Angstroem
Tr[quadrupol] -14314.914216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.150753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23212E-03 rms(broyden)= 0.23017E-03
rms(prec ) = 0.24952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
12.3074 3.5229 3.5229 3.0206 3.0206 1.7470 1.7470 1.6802 1.0766 1.0766
0.7323 0.7323 0.8199 0.7375 0.6783 0.6783 0.6688 0.0301 0.5380 0.5380
0.5535 0.4567 0.4567 0.4394 0.3979 0.3719 0.1644 0.1676 0.1781 0.1847
0.1945 0.3300 0.3115 0.3057 0.2940 0.2762 0.2690 0.2577 0.2402 0.2402
0.2428 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80308291
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.71415628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91214093
PAW double counting = 61663.91272618 -60042.30251044
entropy T*S EENTRO = 0.00027147
eigenvalues EBANDS = -2576.37691389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38291875 eV
energy without entropy = -417.38319022 energy(sigma->0) = -417.38300924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7818760E-04 (-0.3801983E-07)
number of electron 674.0000011 magnetization -0.0015964
augmentation part 200.2276325 magnetization -0.0007427
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.016336 electrons x Angstroem
Tr[quadrupol] -14314.907011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.063766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18105E-03 rms(broyden)= 0.17855E-03
rms(prec ) = 0.18627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
12.3066 4.4338 4.4338 2.7026 2.7026 2.2075 1.7162 1.7162 1.2611 0.7276
0.7276 0.9979 0.9979 0.8088 0.7651 0.7651 0.0311 0.6691 0.5342 0.5342
0.5506 0.5506 0.4331 0.4331 0.4263 0.3728 0.3617 0.1644 0.1676 0.1745
0.1808 0.1849 0.3264 0.3098 0.3050 0.2826 0.2763 0.2686 0.2384 0.2420
0.2420 0.2554 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71609576
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.72113987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91209289
PAW double counting = 61663.91047195 -60042.30033422
entropy T*S EENTRO = 0.00027087
eigenvalues EBANDS = -2576.28289467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38299694 eV
energy without entropy = -417.38326780 energy(sigma->0) = -417.38308722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3674
total energy-change (2. order) :-0.8771193E-04 (-0.6990577E-07)
number of electron 674.0000011 magnetization -0.0010241
augmentation part 200.2276186 magnetization -0.0005367
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.016425 electrons x Angstroem
Tr[quadrupol] -14314.896390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.922589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12255E-03 rms(broyden)= 0.11881E-03
rms(prec ) = 0.12980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
12.3027 5.1165 5.1165 3.0578 2.4099 2.4099 1.7317 1.7317 1.4167 0.7307
0.7307 1.0050 1.0050 0.8358 0.7654 0.7654 0.6729 0.0336 0.5214 0.5214
0.5904 0.5145 0.5145 0.4471 0.4471 0.3844 0.3680 0.1644 0.1677 0.1743
0.1766 0.1855 0.3264 0.3014 0.3014 0.3060 0.2945 0.2759 0.2708 0.2361
0.2361 0.2557 0.2502 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57491852
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.73017729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91205453
PAW double counting = 61663.90937441 -60042.29935101
entropy T*S EENTRO = 0.00027121
eigenvalues EBANDS = -2576.13261539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38308465 eV
energy without entropy = -417.38335586 energy(sigma->0) = -417.38317505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3245
total energy-change (2. order) :-0.4367602E-04 (-0.4360700E-07)
number of electron 674.0000011 magnetization 0.0002385
augmentation part 200.2276195 magnetization 0.0005330
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.016691 electrons x Angstroem
Tr[quadrupol] -14314.869484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.439503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13131E-03 rms(broyden)= 0.12783E-03
rms(prec ) = 0.17471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
11.5239 5.3824 4.6599 3.0876 2.0427 1.8340 1.6065 1.2410 1.2410 0.8893
0.8893 0.9251 0.7106 0.7106 0.7369 0.6245 0.6245 0.6181 0.0417 0.4306
0.4306 0.4254 0.3964 0.3724 0.3599 0.1645 0.1676 0.1749 0.1772 0.2027
0.3239 0.2949 0.2949 0.2902 0.2973 0.2715 0.2359 0.2536 0.2455 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09183234
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.72639959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91202167
PAW double counting = 61663.92402502 -60042.31411088
entropy T*S EENTRO = 0.00027178
eigenvalues EBANDS = -2575.65320902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38312832 eV
energy without entropy = -417.38340011 energy(sigma->0) = -417.38321892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2686
total energy-change (2. order) :-0.1613946E-04 (-0.1621318E-07)
number of electron 674.0000011 magnetization 0.0000336
augmentation part 200.2276016 magnetization 0.0000421
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.016658 electrons x Angstroem
Tr[quadrupol] -14314.856328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.190133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88870E-04 rms(broyden)= 0.83637E-04
rms(prec ) = 0.11085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
11.7394 5.5352 4.6436 3.0768 2.1343 1.8592 1.6075 1.2702 1.2702 0.9730
0.8940 0.8940 0.8023 0.8023 0.7348 0.6463 0.6463 0.6284 0.0297 0.4684
0.4684 0.4071 0.3896 0.3718 0.3322 0.3322 0.3404 0.1645 0.1677 0.2022
0.1776 0.1755 0.3164 0.2879 0.2879 0.2379 0.2702 0.2633 0.2595 0.2451
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84246217
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.72395058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91202625
PAW double counting = 61663.93701552 -60042.32708259
entropy T*S EENTRO = 0.00027033
eigenvalues EBANDS = -2575.40632592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38314446 eV
energy without entropy = -417.38341480 energy(sigma->0) = -417.38323457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) :-0.1334588E-04 (-0.1057234E-07)
number of electron 674.0000011 magnetization -0.0000930
augmentation part 200.2276045 magnetization -0.0000595
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.016564 electrons x Angstroem
Tr[quadrupol] -14314.853399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.139633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14585E-03 rms(broyden)= 0.14272E-03
rms(prec ) = 0.20801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
11.7410 5.8252 4.6201 3.0851 2.3208 1.8929 1.7638 1.2707 1.2707 1.1125
0.8991 0.8991 0.7950 0.7950 0.7907 0.0213 0.7342 0.6238 0.6238 0.6305
0.4051 0.4051 0.4597 0.4041 0.3729 0.1645 0.1676 0.1704 0.1773 0.2057
0.2057 0.3529 0.3365 0.3212 0.3045 0.2895 0.2786 0.2724 0.2583 0.2436
0.2453 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79196300
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.72168163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91201274
PAW double counting = 61663.93359474 -60042.32367309
entropy T*S EENTRO = 0.00027041
eigenvalues EBANDS = -2575.35808435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38315781 eV
energy without entropy = -417.38342822 energy(sigma->0) = -417.38324794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.6621834E-05 (-0.6493302E-08)
number of electron 674.0000011 magnetization -0.0000930
augmentation part 200.2276045 magnetization -0.0000595
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.016531 electrons x Angstroem
Tr[quadrupol] -14314.850764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.090037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74236688
Ewald energy TEWEN = 354562.43180705
-Hartree energ DENC = -404436.72238987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91201469
PAW double counting = 61663.93235350 -60042.32243010
entropy T*S EENTRO = 0.00027049
eigenvalues EBANDS = -2575.30779039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38316443 eV
energy without entropy = -417.38343492 energy(sigma->0) = -417.38325460
--------------------------------------------------------------------------------------------------------
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 -73.9209 2 -73.9103 3 -73.9184 4 -73.9315 5 -73.9181
6 -73.9204 7 -73.9191 8 -73.9146 9 -73.9395 10 -73.9116
11 -73.9229 12 -73.9121 13 -73.9302 14 -73.9296 15 -73.9260
16 -73.9142 17 -74.4382 18 -74.4495 19 -74.4242 20 -74.4329
21 -74.4360 22 -74.4397 23 -74.4290 24 -74.4467 25 -74.4324
26 -74.4340 27 -74.4437 28 -74.4385 29 -74.4485 30 -74.4478
31 -74.4474 32 -74.4383 33 -74.4471 34 -74.4341 35 -74.4560
36 -74.4389 37 -74.4373 38 -74.4240 39 -74.4356 40 -74.4430
41 -74.4263 42 -74.4271 43 -74.4362 44 -74.4243 45 -74.4203
46 -74.4362 47 -74.4707 48 -74.4285 49 -73.9132 50 -73.9214
51 -73.9625 52 -73.9361 53 -74.0675 54 -73.8795 55 -73.9346
56 -73.9309 57 -73.9364 58 -73.9160 59 -73.9264 60 -73.9056
61 -73.9293 62 -73.9592 63 -73.8866 64 -73.9260 65 -40.1325
66 -39.8427 67 -39.5403 68 -40.3859 69 -76.6218 70 -76.6311
71 -76.7747 72 -75.8914 73 -94.9094
E-fermi : -0.2719 XC(G=0): -5.1227 alpha+bet : -5.3837
Fermi energy: -0.2718516726
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4053 1.00000
2 -21.1323 1.00000
3 -20.7885 1.00000
4 -20.5722 1.00000
5 -12.3932 1.00000
6 -9.8684 1.00000
7 -9.6064 1.00000
8 -8.9191 1.00000
9 -8.5097 1.00000
10 -8.0350 1.00000
11 -8.0285 1.00000
12 -8.0274 1.00000
13 -8.0257 1.00000
14 -8.0242 1.00000
15 -8.0181 1.00000
16 -7.4678 1.00000
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19 -7.1025 1.00000
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23 -6.9558 1.00000
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32 -6.4965 1.00000
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35 -6.3114 1.00000
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288 -1.3500 1.00000
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298 -1.0453 1.00000
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300 -1.0099 1.00000
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305 -0.7991 1.00000
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316 -0.4912 1.00000
317 -0.4803 1.00000
318 -0.4463 1.00000
319 -0.4060 1.00049
320 -0.4034 1.00063
321 -0.4001 1.00087
322 -0.3047 0.94409
323 -0.2813 0.65615
324 -0.2483 0.14648
325 -0.2439 0.09969
326 -0.2386 0.05287
327 -0.2361 0.03516
328 -0.2345 0.02496
329 -0.2313 0.00725
330 -0.2271 -0.01066
331 -0.2248 -0.01785
332 -0.2167 -0.03276
333 -0.2154 -0.03383
334 -0.2105 -0.03546
335 -0.1997 -0.03008
336 -0.1702 -0.00719
337 -0.1684 -0.00637
338 -0.1628 -0.00426
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340 -0.0189 -0.00000
341 -0.0043 -0.00000
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343 0.0080 -0.00000
344 0.0113 -0.00000
345 0.0122 -0.00000
346 0.0168 -0.00000
347 0.0237 -0.00000
348 0.0281 -0.00000
349 0.0328 -0.00000
350 0.0339 -0.00000
351 0.0415 -0.00000
352 0.0459 -0.00000
353 0.1400 -0.00000
354 0.3105 -0.00000
355 0.3152 -0.00000
356 0.3190 -0.00000
357 0.3415 -0.00000
358 0.3418 -0.00000
359 0.3445 -0.00000
360 0.4156 -0.00000
361 0.6681 -0.00000
362 0.6896 -0.00000
363 0.7247 -0.00000
364 1.7944 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73932
E6 (eV) : -19.9575
E8 (eV) : -17.7818
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390006.24741389625.71849************ -269.12467 -227.23796 -4.20790
Hartree400276.22220399959.83242************ -194.83429 -186.17891 22.70624
E(xc) -2991.36769 -2991.43287 -3009.43081 -0.29183 -0.20303 -0.10838
Local ************************808721.13310 448.68318 415.63599 -22.33363
n-local 306.95890 300.40418 240.63472 1.03592 2.64214 1.94515
augment 3337.05019 3339.09771 3449.10288 0.38850 -1.61262 -0.73446
Kinetic 9878.72116 9870.04435 10136.35297 14.48889 -1.20314 3.07931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71658 -39.64550 -26.82077 0.02331 0.01843 -0.01377
-------------------------------------------------------------------------------------
Total -66.26799 -66.62458 -4.47869 0.36902 1.86090 0.33256
in kB -34.33060 -34.51533 -2.32022 0.19117 0.96405 0.17228
external pressure = -23.72 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+00 0.279E+00 0.288E+04 0.465E+00 -.251E+00 -.287E+04 0.220E-01 -.252E-01 -.104E+01 -.813E-04 -.170E-03 -.159E-02
0.627E+00 0.666E+00 0.288E+04 -.619E+00 -.649E+00 -.288E+04 -.203E-02 -.185E-01 -.975E+00 -.167E-03 -.700E-04 -.160E-02
0.119E+01 -.158E+00 0.287E+04 -.114E+01 0.176E+00 -.287E+04 -.501E-01 -.206E-01 -.102E+01 0.201E-03 0.937E-04 -.157E-02
0.213E+01 -.283E+00 0.287E+04 -.211E+01 0.309E+00 -.287E+04 -.199E-01 -.242E-01 -.101E+01 0.137E-03 0.148E-03 -.177E-02
0.800E+00 0.922E+00 0.288E+04 -.808E+00 -.900E+00 -.287E+04 0.113E-01 -.229E-01 -.106E+01 -.898E-04 -.953E-04 -.171E-02
0.168E+01 0.207E+01 0.287E+04 -.164E+01 -.200E+01 -.287E+04 -.452E-01 -.647E-01 -.108E+01 0.200E-03 0.155E-03 -.183E-02
0.139E+00 0.194E+01 0.287E+04 -.109E+00 -.190E+01 -.287E+04 -.287E-01 -.442E-01 -.105E+01 0.277E-03 0.727E-04 -.164E-02
0.193E+01 0.345E+00 0.288E+04 -.192E+01 -.353E+00 -.288E+04 -.149E-01 0.948E-02 -.103E+01 -.185E-03 0.337E-04 -.171E-02
-.459E+00 -.113E+01 0.287E+04 0.469E+00 0.115E+01 -.287E+04 -.109E-01 -.142E-01 -.103E+01 0.153E-03 0.943E-04 -.200E-02
-.120E+01 -.161E+01 0.288E+04 0.115E+01 0.161E+01 -.288E+04 0.523E-01 0.356E-02 -.105E+01 -.186E-03 -.197E-03 -.183E-02
-.234E+01 -.268E+00 0.287E+04 0.231E+01 0.265E+00 -.287E+04 0.336E-01 0.437E-02 -.994E+00 -.122E-03 -.155E-03 -.180E-02
0.420E+00 -.187E+01 0.288E+04 -.406E+00 0.189E+01 -.287E+04 -.166E-01 -.152E-01 -.101E+01 0.685E-04 0.956E-04 -.185E-02
-.194E+01 0.120E+01 0.287E+04 0.193E+01 -.119E+01 -.287E+04 0.948E-02 -.141E-01 -.108E+01 0.249E-03 0.678E-04 -.187E-02
-.801E+00 0.296E+00 0.287E+04 0.816E+00 -.276E+00 -.287E+04 -.165E-01 -.184E-01 -.106E+01 0.135E-03 0.915E-04 -.179E-02
-.158E+01 -.471E-02 0.287E+04 0.155E+01 -.634E-02 -.287E+04 0.310E-01 0.136E-01 -.998E+00 -.264E-03 -.575E-04 -.179E-02
0.709E-01 -.629E+00 0.288E+04 -.828E-01 0.639E+00 -.288E+04 0.123E-01 -.641E-02 -.107E+01 -.319E-03 -.104E-03 -.180E-02
-.166E+00 -.155E+01 0.107E+04 0.154E+00 0.158E+01 -.107E+04 0.173E-01 -.322E-01 -.353E+00 -.457E-03 -.266E-03 -.570E-02
-.251E+01 0.822E+00 0.107E+04 0.250E+01 -.787E+00 -.107E+04 0.369E-01 -.482E-01 -.451E+00 -.129E-03 0.149E-03 -.572E-02
-.243E+01 -.196E+01 0.107E+04 0.242E+01 0.202E+01 -.107E+04 0.107E-01 -.601E-01 -.352E+00 -.205E-04 -.141E-03 -.553E-02
0.338E+01 0.738E+00 0.108E+04 -.337E+01 -.695E+00 -.108E+04 -.268E-03 -.553E-01 -.309E+00 -.329E-03 -.153E-03 -.587E-02
-.577E+00 0.115E+01 0.106E+04 0.561E+00 -.116E+01 -.106E+04 0.214E-01 0.132E-01 -.367E+00 -.372E-03 -.270E-03 -.570E-02
0.250E+01 0.302E+01 0.108E+04 -.249E+01 -.305E+01 -.107E+04 -.221E-01 0.289E-01 -.340E+00 -.233E-03 -.115E-03 -.585E-02
0.963E+00 -.193E+01 0.107E+04 -.935E+00 0.193E+01 -.107E+04 -.341E-01 0.180E-01 -.371E+00 0.196E-03 -.148E-03 -.592E-02
0.135E+01 0.188E+01 0.107E+04 -.130E+01 -.190E+01 -.107E+04 -.441E-01 0.251E-01 -.398E+00 0.411E-04 0.191E-03 -.612E-02
-.304E+01 0.732E+00 0.107E+04 0.302E+01 -.667E+00 -.107E+04 0.107E-01 -.681E-01 -.440E+00 0.359E-03 0.270E-03 -.553E-02
-.115E+00 -.546E+01 0.106E+04 0.129E+00 0.549E+01 -.106E+04 -.223E-01 -.334E-01 -.363E+00 0.530E-03 -.502E-04 -.580E-02
0.202E+01 0.106E+01 0.108E+04 -.200E+01 -.105E+01 -.108E+04 -.299E-01 -.131E-01 -.340E+00 0.970E-04 -.314E-04 -.570E-02
0.259E+01 -.497E+01 0.107E+04 -.258E+01 0.499E+01 -.106E+04 -.138E-01 -.223E-01 -.364E+00 -.517E-04 -.150E-03 -.597E-02
-.259E+01 0.372E+01 0.107E+04 0.261E+01 -.371E+01 -.107E+04 -.161E-01 -.852E-02 -.387E+00 0.171E-03 0.407E-03 -.592E-02
-.664E+00 0.843E+00 0.106E+04 0.647E+00 -.863E+00 -.106E+04 0.199E-01 0.942E-02 -.420E+00 -.105E-03 0.113E-04 -.595E-02
-.859E+00 0.464E+01 0.107E+04 0.814E+00 -.464E+01 -.107E+04 0.311E-01 0.270E-02 -.417E+00 0.205E-04 0.148E-03 -.570E-02
0.505E+00 -.222E+01 0.105E+04 -.484E+00 0.209E+01 -.105E+04 -.256E-01 0.118E+00 -.529E+00 0.279E-03 0.140E-03 -.622E-02
0.975E+01 0.166E+02 -.736E+03 -.968E+01 -.166E+02 0.735E+03 -.722E-01 0.101E-01 0.365E+00 0.805E-04 0.732E-04 -.564E-02
0.151E+02 -.451E+01 -.730E+03 -.151E+02 0.451E+01 0.729E+03 0.147E-01 0.206E-02 0.409E+00 -.878E-04 -.221E-03 -.566E-02
0.825E+01 0.889E+01 -.750E+03 -.836E+01 -.889E+01 0.750E+03 0.125E+00 0.146E-02 0.498E+00 -.261E-04 0.161E-03 -.587E-02
0.760E+00 -.313E+01 -.760E+03 -.793E+00 0.308E+01 0.759E+03 0.477E-01 0.396E-01 0.453E+00 -.495E-03 0.643E-04 -.564E-02
0.350E+01 0.137E+02 -.773E+03 -.346E+01 -.137E+02 0.773E+03 -.358E-01 -.178E-01 0.413E+00 -.293E-03 -.212E-04 -.560E-02
-.476E+01 -.624E+01 -.775E+03 0.475E+01 0.622E+01 0.775E+03 0.544E-02 0.107E-01 0.441E+00 -.406E-03 -.403E-03 -.558E-02
0.240E+01 0.475E+01 -.775E+03 -.240E+01 -.475E+01 0.775E+03 -.408E-02 0.260E-02 0.423E+00 0.798E-04 -.311E-03 -.579E-02
0.658E+01 -.504E+01 -.770E+03 -.656E+01 0.511E+01 0.769E+03 -.225E-01 -.897E-01 0.403E+00 -.469E-03 -.272E-03 -.560E-02
-.161E+02 -.681E+01 -.751E+03 0.161E+02 0.676E+01 0.750E+03 -.257E-01 0.415E-01 0.400E+00 0.145E-04 0.201E-03 -.558E-02
-.693E+01 0.142E+02 -.746E+03 0.705E+01 -.141E+02 0.745E+03 -.147E+00 -.818E-02 0.483E+00 0.113E-03 0.555E-03 -.560E-02
-.912E+00 -.713E+01 -.726E+03 0.840E+00 0.713E+01 0.726E+03 0.607E-01 0.149E-01 0.279E+00 0.566E-03 -.768E-04 -.561E-02
-.112E+02 0.586E+01 -.773E+03 0.111E+02 -.590E+01 0.773E+03 0.596E-01 0.286E-01 0.368E+00 -.174E-03 0.609E-03 -.575E-02
-.620E+01 -.166E+02 -.758E+03 0.621E+01 0.166E+02 0.758E+03 -.114E-01 -.647E-01 0.420E+00 0.562E-03 -.431E-03 -.576E-02
-.204E+01 -.240E+01 -.781E+03 0.200E+01 0.240E+01 0.781E+03 0.282E-01 0.398E-02 0.429E+00 0.331E-03 0.463E-04 -.592E-02
0.497E+01 -.196E+02 -.785E+03 -.496E+01 0.194E+02 0.785E+03 -.966E-02 0.207E+00 0.388E-01 0.311E-03 -.298E-03 -.570E-02
-.346E+01 0.704E+01 -.779E+03 0.349E+01 -.702E+01 0.779E+03 -.362E-01 -.398E-01 0.420E+00 -.118E-03 0.325E-03 -.572E-02
0.166E+02 0.581E+02 -.244E+04 -.162E+02 -.585E+02 0.244E+04 -.353E+00 0.452E+00 0.707E+00 0.266E-03 0.230E-03 -.180E-02
0.291E+02 0.554E+02 -.260E+04 -.290E+02 -.555E+02 0.260E+04 -.392E-01 0.151E+00 0.971E+00 -.432E-05 -.838E-04 -.171E-02
0.680E+02 0.526E+02 -.249E+04 -.684E+02 -.535E+02 0.249E+04 0.503E+00 0.919E+00 0.197E+01 0.553E-04 0.822E-04 -.184E-02
-.728E+01 0.691E+02 -.258E+04 0.732E+01 -.691E+02 0.258E+04 -.544E-01 -.155E-01 0.766E+00 -.132E-03 0.315E-03 -.162E-02
0.266E+02 -.811E+02 -.244E+04 -.261E+02 0.820E+02 0.244E+04 -.554E+00 -.876E+00 0.265E+01 0.262E-03 -.283E-03 -.157E-02
0.147E+02 -.231E+02 -.262E+04 -.148E+02 0.233E+02 0.262E+04 0.936E-01 -.175E+00 0.909E+00 -.177E-03 -.127E-03 -.151E-02
0.505E+02 -.212E+02 -.256E+04 -.510E+02 0.214E+02 0.256E+04 0.507E+00 -.243E+00 0.130E+01 -.376E-03 -.139E-03 -.181E-02
0.756E+01 0.788E+01 -.263E+04 -.760E+01 -.782E+01 0.263E+04 0.412E-01 -.732E-01 0.976E+00 -.430E-03 -.289E-03 -.173E-02
0.852E+01 0.105E+02 -.263E+04 -.859E+01 -.106E+02 0.263E+04 0.672E-01 0.151E+00 0.965E+00 0.227E-03 0.829E-06 -.172E-02
-.110E+02 0.120E+02 -.261E+04 0.108E+02 -.120E+02 0.261E+04 0.172E+00 -.159E-02 0.962E+00 -.252E-03 0.401E-03 -.177E-02
-.309E+02 0.185E+02 -.262E+04 0.309E+02 -.185E+02 0.262E+04 0.161E-01 0.681E-03 0.930E+00 -.915E-04 0.375E-03 -.159E-02
-.797E+02 0.239E+02 -.253E+04 0.797E+02 -.240E+02 0.253E+04 -.143E-01 0.974E-01 0.397E+00 -.747E-04 0.540E-03 -.180E-02
-.168E+02 -.308E+02 -.262E+04 0.168E+02 0.308E+02 0.262E+04 -.425E-01 -.930E-02 0.101E+01 0.190E-03 -.477E-03 -.189E-02
-.418E+02 -.758E+02 -.246E+04 0.421E+02 0.757E+02 0.246E+04 -.302E+00 0.486E-01 0.549E+00 0.430E-03 -.178E-03 -.196E-02
-.498E+01 -.572E+02 -.261E+04 0.509E+01 0.575E+02 0.261E+04 -.114E+00 -.252E+00 0.101E+01 0.415E-03 -.350E-03 -.163E-02
-.453E+02 -.290E+02 -.260E+04 0.453E+02 0.290E+02 0.260E+04 0.320E-01 -.245E-01 0.991E+00 -.321E-03 -.176E-04 -.195E-02
-.905E+01 0.271E+02 -.217E+03 0.858E+01 -.274E+02 0.211E+03 0.813E+00 -.349E+00 0.704E+01 -.820E-05 0.262E-04 0.192E-03
-.202E+02 0.315E+01 -.231E+03 0.208E+02 -.487E+01 0.225E+03 -.646E+00 0.152E+01 0.630E+01 0.868E-05 -.365E-05 0.159E-03
-.111E+02 0.441E+02 -.320E+03 0.156E+02 -.486E+02 0.324E+03 -.454E+01 0.469E+01 -.387E+01 0.416E-04 -.205E-04 0.203E-03
0.252E+02 -.862E+02 -.346E+03 -.259E+02 0.937E+02 0.351E+03 0.545E+00 -.722E+01 -.445E+01 0.180E-04 -.719E-06 0.196E-03
-.112E+03 -.245E+03 -.169E+04 0.116E+03 0.281E+03 0.170E+04 -.317E+01 -.354E+02 -.639E+01 0.199E-04 -.710E-04 0.104E-02
0.157E+03 -.225E+02 -.181E+04 -.179E+03 0.860E+01 0.178E+04 0.222E+02 0.139E+02 0.318E+02 0.102E-03 -.117E-03 0.119E-02
-.185E+03 0.249E+03 -.170E+04 0.207E+03 -.278E+03 0.172E+04 -.228E+02 0.291E+02 -.236E+02 -.767E-04 0.108E-03 0.105E-02
0.273E+03 0.825E+02 -.170E+04 -.321E+03 -.910E+02 0.171E+04 0.471E+02 0.800E+01 -.533E+01 0.832E-04 -.170E-04 0.108E-02
-.141E+03 -.526E+02 -.181E+04 0.142E+03 0.580E+02 0.183E+04 -.127E+00 -.497E+01 -.180E+02 -.182E-04 -.149E-04 0.102E-02
-----------------------------------------------------------------------------------------------
-.392E+02 -.923E+01 0.163E+02 -.426E-12 0.242E-12 0.409E-11 0.392E+02 0.923E+01 -.160E+02 0.149E-03 -.113E-03 -.234E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99574 6.36412 0.02630 0.004187 0.003087 -0.010168
9.61266 8.76603 0.02031 0.006249 -0.001545 0.003651
8.22745 6.36601 0.03237 0.002316 -0.002202 -0.010648
6.83982 8.76470 0.03841 0.003339 0.002122 -0.003205
12.37993 3.96331 0.02733 0.003488 -0.000901 -0.015184
10.99873 1.56059 0.03500 -0.004595 0.002772 -0.010638
9.61261 3.96443 0.03177 0.002416 -0.002939 -0.008279
2.68222 1.56173 0.01938 -0.001085 0.002211 -0.003940
15.15618 8.76525 0.04322 -0.000709 0.000001 -0.007660
13.76699 6.36688 0.02495 0.004002 0.000041 -0.008915
12.38163 8.76546 0.02816 0.000561 0.001264 -0.001691
5.45562 6.36541 0.03094 -0.002543 0.001423 -0.019072
8.22603 1.56250 0.03177 0.003105 -0.001323 -0.006233
6.84304 3.96285 0.03319 -0.000602 0.002025 -0.020044
5.45437 1.56124 0.02785 0.006793 0.002430 -0.010432
4.06832 3.96274 0.02248 0.000036 0.003610 -0.024890
12.38113 7.16036 2.32070 0.004135 -0.007352 0.001510
10.99330 4.75649 2.32784 0.018505 -0.012249 -0.012484
9.61168 7.16274 2.32246 0.000013 -0.006066 -0.005750
13.76525 4.75885 2.30785 0.002644 -0.011951 -0.006214
10.99665 9.55868 2.32604 0.004417 0.003330 0.002635
4.06716 2.35525 2.31358 -0.009670 0.003346 -0.015010
8.22878 9.55867 2.32207 -0.005716 0.013113 -0.012284
12.38033 2.35017 2.32088 0.007482 0.005133 0.007842
8.22673 4.75931 2.32809 -0.010726 -0.001908 -0.013756
6.83767 7.15718 2.33310 -0.006861 -0.002002 -0.013001
5.45394 4.75669 2.31566 -0.012964 -0.009209 -0.007927
15.15639 7.15743 2.32958 0.000262 -0.008522 -0.000960
9.61368 2.35265 2.32809 0.001545 -0.005545 0.001645
13.76742 9.55873 2.33095 0.002459 -0.009839 0.004385
6.84225 2.35579 2.32596 -0.014142 0.001083 -0.004857
16.54161 9.54680 2.34629 -0.004056 -0.008294 0.002955
5.45570 3.14208 4.56717 -0.005031 0.001314 0.017057
4.05948 5.54467 4.55556 0.009740 0.000058 0.043785
2.66266 3.14268 4.55837 0.019099 0.004660 0.018598
12.37307 5.54634 4.57049 0.013297 -0.006182 0.003844
6.84322 0.75322 4.58804 0.000203 -0.006932 0.011738
10.99596 7.95186 4.58358 -0.007747 -0.009812 0.014066
4.06506 0.75266 4.58190 -0.003291 -0.005782 -0.000138
13.76716 7.95934 4.58173 -0.000718 -0.016842 0.015275
9.61286 5.54681 4.58329 -0.018018 -0.004968 -0.000154
8.23907 3.14620 4.58503 -0.025106 0.004746 0.000886
6.83541 5.54410 4.57444 -0.010042 0.013288 0.050495
10.99008 3.14356 4.59189 0.003560 -0.004890 0.010001
8.22455 7.96028 4.57859 -0.001953 -0.024202 0.020802
1.28957 0.74373 4.58941 -0.012320 0.005659 0.005600
5.45281 7.93414 4.61948 0.000165 -0.036191 0.039409
9.61360 0.74619 4.59603 -0.007874 -0.016071 0.014150
6.84787 3.91462 6.86093 0.003325 0.015986 0.035212
5.44910 1.53132 6.88639 0.004755 0.015231 -0.039870
4.03545 3.90691 6.81141 0.028281 -0.005537 0.017218
8.22642 1.53749 6.90156 -0.021471 -0.002304 -0.018208
5.44739 6.31853 6.88422 -0.030763 -0.021196 0.076380
15.14322 8.74656 6.90265 0.002311 -0.015262 -0.029744
13.73929 6.34805 6.83775 0.012676 -0.023483 0.010501
12.37505 8.74810 6.88940 0.003747 -0.011410 -0.020054
2.66778 1.53041 6.88285 0.007489 0.013630 -0.024733
12.36522 3.94040 6.88288 0.002893 -0.009887 -0.039550
10.99024 1.54092 6.89929 -0.011131 -0.006040 -0.017978
9.60940 3.93934 6.91682 -0.028086 -0.001136 -0.022291
9.60907 8.74493 6.88740 -0.021773 -0.019637 -0.031531
8.23434 6.35144 6.84853 -0.038884 -0.069855 0.074913
6.83959 8.74880 6.90109 -0.001465 -0.034449 -0.038984
10.98865 6.34525 6.88943 0.003335 -0.012606 -0.046969
8.43567 3.36991 9.50985 0.342358 -0.691895 0.617037
8.11141 5.34561 8.91216 -0.109480 -0.196895 0.412729
5.48163 4.87624 9.62436 -0.004683 0.104834 0.143890
4.82412 6.28585 9.62829 -0.090974 0.294410 0.272779
8.02037 5.62756 9.88779 0.275759 0.546912 0.167051
4.87098 5.47049 9.10744 0.024704 0.017410 -0.161145
8.57417 3.29167 10.51049 -0.566054 0.364526 -1.018436
6.31504 4.35356 11.10080 -0.711957 -0.533955 -0.162098
7.75193 4.58745 11.10637 0.966842 0.429607 -0.192910
-----------------------------------------------------------------------------------
total drift: -0.000451 -0.000235 -0.003980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1224838563 eV
energy without entropy= -455.1227543497 energy(sigma->0) = -455.12257402
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.792
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.199 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.275 7.197 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.197 7.836
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.792
51 0.372 0.214 7.213 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.192 7.767
54 0.374 0.211 7.208 7.793
55 0.375 0.214 7.210 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.792
59 0.375 0.215 7.201 7.791
60 0.376 0.216 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.212 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.215 7.202 7.792
65 1.122 0.595 0.326 2.043
66 1.104 0.632 0.315 2.052
67 1.135 0.670 0.340 2.145
68 1.184 0.634 0.358 2.176
69 0.149 0.636 0.000 0.786
70 0.147 0.641 0.000 0.788
71 0.152 0.628 0.000 0.780
72 0.153 0.630 0.000 0.783
73 0.519 0.672 0.103 1.295
--------------------------------------------------
tot 29.35 21.35 462.28 512.97
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): 6152.152
User time (sec): 4846.625
System time (sec): 1305.527
Elapsed time (sec): 6164.531
Maximum memory used (kb): 218264.
Average memory used (kb): N/A
Minor page faults: 630344
Major page faults: 7
Voluntary context switches: 3225