iterations/neb1_max2_image03_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 06:37:19
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 17 2.77 29 2.77 24 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 35 2.76 33 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.76 32 2.77 26 2.77 40 2.77 20 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.77 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.829 0.078 0.158- 42 2.76 44 2.76 40 2.76 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.72 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 34 2.79 62 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 62 2.80 42 2.80
41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.22 61 2.75 64 2.75 41 2.76 45 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.562 0.377 0.323- 69 1.52 71 1.52 66 1.85
66 0.452 0.558 0.302- 69 0.90 65 1.85 62 2.22 49 2.72
67 0.247 0.503 0.329- 70 0.94 68 1.56
68 0.104 0.641 0.328- 70 0.94 67 1.56
69 0.437 0.522 0.328- 66 0.90 65 1.52
70 0.153 0.546 0.319- 68 0.94 67 0.94
71 0.596 0.371 0.374- 65 1.52
72 0.331 0.493 0.394-
73 0.471 0.439 0.397-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660781520 0.663092190 0.000692700
0.411002990 0.913081680 0.000511510
0.410999290 0.663166740 0.000732370
0.160801630 0.913141980 0.000904660
0.910764410 0.412949800 0.000741770
0.911165580 0.162743950 0.001042870
0.661071780 0.412947000 0.000814870
0.161079220 0.163008460 0.000736970
0.910816040 0.913061080 0.001031840
0.910544680 0.663210030 0.000577300
0.660786350 0.912981390 0.000742670
0.160776160 0.663156210 0.000574300
0.661063890 0.162687690 0.000911980
0.411195200 0.412801370 0.000699800
0.411047270 0.162828540 0.000918130
0.160965580 0.412833340 0.000644840
0.744394610 0.745901060 0.079776690
0.744817490 0.495560210 0.079783450
0.494554030 0.746187280 0.079658530
0.994406760 0.495794080 0.079420830
0.494661420 0.995783550 0.079942580
0.244907670 0.246040020 0.079964660
0.244659610 0.996380430 0.079644110
0.995130160 0.245560260 0.079920340
0.494770520 0.495700970 0.079565930
0.244318740 0.745900760 0.079565300
0.244672170 0.495563300 0.079375780
0.994499300 0.745707900 0.079693490
0.744993020 0.245335670 0.079883570
0.744375340 0.995773460 0.080071530
0.494639680 0.245759130 0.079946980
0.994832230 0.995361080 0.080296790
0.328614410 0.328556320 0.157662020
0.077776220 0.578365360 0.156733430
0.077936840 0.328363020 0.157483750
0.827992050 0.578148270 0.157321070
0.578082080 0.078734270 0.157923570
0.577998630 0.828763280 0.157731840
0.327890300 0.079145680 0.157782100
0.827741040 0.829400780 0.157532170
0.578829960 0.578465650 0.157148840
0.579462140 0.328070610 0.157235960
0.328154570 0.578955160 0.156669500
0.829292010 0.327402730 0.157579020
0.327068970 0.830634240 0.156985610
0.077995170 0.078825870 0.157929520
0.078193440 0.828550290 0.157891760
0.828508300 0.078405620 0.158025080
0.412317100 0.410302480 0.235250610
0.411642250 0.160554730 0.237090210
0.159636980 0.410785080 0.235666240
0.662046550 0.160921500 0.236981000
0.161208770 0.662031880 0.235481090
0.910959720 0.911869460 0.237235550
0.909512420 0.662458400 0.235507120
0.661226630 0.911842510 0.237088790
0.161202450 0.161111860 0.237096720
0.910977140 0.411443240 0.236814510
0.911603790 0.161273510 0.237335310
0.663400720 0.411361560 0.236170280
0.411345230 0.912406190 0.236926830
0.412023930 0.664498680 0.234662290
0.161438350 0.912388440 0.237056850
0.661499050 0.662042770 0.236889000
0.562200100 0.377492970 0.323113280
0.452175500 0.557916500 0.302397420
0.247092690 0.503241550 0.328509930
0.103908370 0.640562430 0.327600300
0.436612660 0.522128070 0.328212180
0.153171320 0.545917140 0.319272780
0.595737450 0.370620380 0.374127130
0.331026570 0.493180910 0.394051450
0.471167950 0.439179410 0.396820140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66078152 0.66309219 0.00069270
0.41100299 0.91308168 0.00051151
0.41099929 0.66316674 0.00073237
0.16080163 0.91314198 0.00090466
0.91076441 0.41294980 0.00074177
0.91116558 0.16274395 0.00104287
0.66107178 0.41294700 0.00081487
0.16107922 0.16300846 0.00073697
0.91081604 0.91306108 0.00103184
0.91054468 0.66321003 0.00057730
0.66078635 0.91298139 0.00074267
0.16077616 0.66315621 0.00057430
0.66106389 0.16268769 0.00091198
0.41119520 0.41280137 0.00069980
0.41104727 0.16282854 0.00091813
0.16096558 0.41283334 0.00064484
0.74439461 0.74590106 0.07977669
0.74481749 0.49556021 0.07978345
0.49455403 0.74618728 0.07965853
0.99440676 0.49579408 0.07942083
0.49466142 0.99578355 0.07994258
0.24490767 0.24604002 0.07996466
0.24465961 0.99638043 0.07964411
0.99513016 0.24556026 0.07992034
0.49477052 0.49570097 0.07956593
0.24431874 0.74590076 0.07956530
0.24467217 0.49556330 0.07937578
0.99449930 0.74570790 0.07969349
0.74499302 0.24533567 0.07988357
0.74437534 0.99577346 0.08007153
0.49463968 0.24575913 0.07994698
0.99483223 0.99536108 0.08029679
0.32861441 0.32855632 0.15766202
0.07777622 0.57836536 0.15673343
0.07793684 0.32836302 0.15748375
0.82799205 0.57814827 0.15732107
0.57808208 0.07873427 0.15792357
0.57799863 0.82876328 0.15773184
0.32789030 0.07914568 0.15778210
0.82774104 0.82940078 0.15753217
0.57882996 0.57846565 0.15714884
0.57946214 0.32807061 0.15723596
0.32815457 0.57895516 0.15666950
0.82929201 0.32740273 0.15757902
0.32706897 0.83063424 0.15698561
0.07799517 0.07882587 0.15792952
0.07819344 0.82855029 0.15789176
0.82850830 0.07840562 0.15802508
0.41231710 0.41030248 0.23525061
0.41164225 0.16055473 0.23709021
0.15963698 0.41078508 0.23566624
0.66204655 0.16092150 0.23698100
0.16120877 0.66203188 0.23548109
0.91095972 0.91186946 0.23723555
0.90951242 0.66245840 0.23550712
0.66122663 0.91184251 0.23708879
0.16120245 0.16111186 0.23709672
0.91097714 0.41144324 0.23681451
0.91160379 0.16127351 0.23733531
0.66340072 0.41136156 0.23617028
0.41134523 0.91240619 0.23692683
0.41202393 0.66449868 0.23466229
0.16143835 0.91238844 0.23705685
0.66149905 0.66204277 0.23688900
0.56220010 0.37749297 0.32311328
0.45217550 0.55791650 0.30239742
0.24709269 0.50324155 0.32850993
0.10390837 0.64056243 0.32760030
0.43661266 0.52212807 0.32821218
0.15317132 0.54591714 0.31927278
0.59573745 0.37062038 0.37412713
0.33102657 0.49318091 0.39405145
0.47116795 0.43917941 0.39682014
position of ions in cartesian coordinates (Angst):
11.00183582 6.36670379 0.02012461
9.61837051 8.76698697 0.01486060
8.23293873 6.36741958 0.02127711
6.84474757 8.76756594 0.02628256
12.38671925 3.96495253 0.02155021
11.00416357 1.56259196 0.03029789
9.61838676 3.96492564 0.02367394
2.68949815 1.56513166 0.02141076
15.15963312 8.76678918 0.02997744
13.77158799 6.36783523 0.01677196
12.38713744 8.76602403 0.02157635
5.45868178 6.36731848 0.01668480
8.23099952 1.56205177 0.02649522
6.84722306 3.96352737 0.02033088
5.45987130 1.56340415 0.02667389
4.07312976 3.96383433 0.01873416
12.38789246 7.16179616 2.31770527
11.00482911 4.75813938 2.31790166
9.61952183 7.16454432 2.31427243
13.77329659 4.76038490 2.30736667
11.00433669 9.56105198 2.32252477
4.07917694 2.36236220 2.32316625
8.23590064 9.56678295 2.31385350
12.39415839 2.35775577 2.32187864
8.23336391 4.75949090 2.31158218
6.84360014 7.16179328 2.31156388
5.45978560 4.75816905 2.30605786
15.15970713 7.15994153 2.31528811
9.61966818 2.35559936 2.32081039
13.77283376 9.56095510 2.32627108
6.84637342 2.35966523 2.32265260
16.54733800 9.55699562 2.33281543
5.46465003 3.15464546 4.58046196
4.06843606 5.55319604 4.55348418
2.68434158 3.15278948 4.57528279
12.38479977 5.55111165 4.57055654
6.84559706 0.75596996 4.58806062
11.00241954 7.95740078 4.58249040
4.07402669 0.75992013 4.58395058
13.77482237 7.96352176 4.57668951
9.62412423 5.55415898 4.56555285
8.24308097 3.14998190 4.56808389
6.84762507 5.55885903 4.55162686
11.00921714 3.14356922 4.57805061
8.23075932 7.97536487 4.56081062
1.30169178 0.75684946 4.58823348
5.45994918 7.95535575 4.58713646
9.62022541 0.75281441 4.59100973
6.84580898 3.93953419 6.83459764
5.45386303 1.54157208 6.88804246
4.04704528 3.94416789 6.84667270
8.23210339 1.54509364 6.88486965
5.45724542 6.35652318 6.84129364
15.15462040 8.75534779 6.89226494
13.75597680 6.36061843 6.84204988
12.38570546 8.75508903 6.88800121
2.68035069 1.54692139 6.88823159
12.38072623 3.95048724 6.88003271
11.00087065 1.54847347 6.89516321
9.63541867 3.94970298 6.86131628
9.61842035 8.76050123 6.88329588
8.25168235 6.38020825 6.81750553
6.84762961 8.76033080 6.88707327
11.00397359 6.35662774 6.88219683
8.32566881 3.62451248 9.38722013
8.10600585 5.35685557 8.78537443
5.52918565 4.83189205 9.54400583
4.70294687 6.15038348 9.51757889
7.73507087 5.01323166 9.53535548
4.72445887 5.24164328 9.27564434
8.65939617 3.55852506 10.86929552
6.40398145 4.73529445 11.44814507
7.65836021 4.21679708 11.52858220
--------------------------------------------------------------------------------------------------------
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 4613 (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 : 9016
total energy-change (2. order) : 0.4235178E+04 (-0.2539698E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.877654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636417
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403804.34494076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47469672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00009113
eigenvalues EBANDS = 2462.73484639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.17772818 eV
energy without entropy = 4235.17781930 energy(sigma->0) = 4235.17775855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4334935E+04 (-0.3936683E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.877654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636417
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403804.34494076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47469672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00068007
eigenvalues EBANDS = -1872.19989609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.75760326 eV
energy without entropy = -99.75692318 energy(sigma->0) = -99.75737656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3236142E+03 (-0.3023687E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.877654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636417
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403804.34494076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47469672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01067934
eigenvalues EBANDS = -2195.82549212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.37183987 eV
energy without entropy = -423.38251921 energy(sigma->0) = -423.37539965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.8535933E+01 (-0.8422696E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.877654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636417
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403804.34494076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47469672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01022090
eigenvalues EBANDS = -2204.36096676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.90777295 eV
energy without entropy = -431.91799385 energy(sigma->0) = -431.91117991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2897854E+00 (-0.2891362E+00)
number of electron 674.0000009 magnetization 69.8686278
augmentation part 188.2805534 magnetization 53.6019108
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.877654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10435E+02 rms(broyden)= 0.10434E+02
rms(prec ) = 0.10513E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636417
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403804.34494076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47469672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01025306
eigenvalues EBANDS = -2204.65078429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.19755832 eV
energy without entropy = -432.20781138 energy(sigma->0) = -432.20097601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.4071219E+02 (-0.1080633E+02)
number of electron 674.0000010 magnetization 67.4911362
augmentation part 200.4053000 magnetization 51.7430932
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.086141 electrons x Angstroem
Tr[quadrupol] -14385.823881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034512 eV
added-field ion interaction 12.384890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79547E+01 rms(broyden)= 0.79537E+01
rms(prec ) = 0.87498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.00268066
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -402940.56824751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.27231202
PAW double counting = 52440.34673089 -50732.57083062
entropy T*S EENTRO = 0.01445973
eigenvalues EBANDS = -2954.78740218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.48536794 eV
energy without entropy = -391.49982766 energy(sigma->0) = -391.49018785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11839
total energy-change (2. order) :-0.5166823E+03 (-0.5602188E+02)
number of electron 674.0000008 magnetization 66.0783126
augmentation part 179.9805328 magnetization 46.8512883
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.575197 electrons x Angstroem
Tr[quadrupol] -14395.867111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.678770 eV
added-field ion interaction -334.994272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15774E+02 rms(broyden)= 0.15773E+02
rms(prec ) = 0.21655E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5453
0.9604 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1016.97926189
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403825.56242589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.42055119
PAW double counting = 55975.56428370 -54293.58969986
entropy T*S EENTRO = 0.01075884
eigenvalues EBANDS = -2203.79533761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -908.16767867 eV
energy without entropy = -908.17843751 energy(sigma->0) = -908.17126495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.4122367E+03 (-0.1193433E+02)
number of electron 674.0000010 magnetization 62.7638508
augmentation part 194.0474339 magnetization 50.3590558
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.221463 electrons x Angstroem
Tr[quadrupol] -14403.234492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043648 eV
added-field ion interaction 50.371802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91973E+01 rms(broyden)= 0.91969E+01
rms(prec ) = 0.10382E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.3627 0.3176 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.98045746
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403648.24418805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91050917
PAW double counting = 57914.77818605 -56256.02077513
entropy T*S EENTRO = 0.00169792
eigenvalues EBANDS = -2332.14174703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.93093052 eV
energy without entropy = -495.93262844 energy(sigma->0) = -495.93149649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.7215742E+02 (-0.8210390E+01)
number of electron 674.0000009 magnetization 59.4713336
augmentation part 200.1511662 magnetization 50.5467576
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.716447 electrons x Angstroem
Tr[quadrupol] -14377.139135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015017 eV
added-field ion interaction -33.820693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63134E+01 rms(broyden)= 0.63131E+01
rms(prec ) = 0.86692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
1.7962 0.6693 0.3272 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.81659430
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -402848.79538682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93235322
PAW double counting = 61511.20502994 -59888.75172248
entropy T*S EENTRO = -0.01762437
eigenvalues EBANDS = -2944.96767962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.77350675 eV
energy without entropy = -423.75588238 energy(sigma->0) = -423.76763196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) : 0.5552055E+02 (-0.3624418E+01)
number of electron 674.0000010 magnetization 57.4023734
augmentation part 199.7427315 magnetization 42.1069895
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.094516 electrons x Angstroem
Tr[quadrupol] -14410.948261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128343 eV
added-field ion interaction -67.627771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32459E+01 rms(broyden)= 0.32456E+01
rms(prec ) = 0.44028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
1.8747 0.6562 0.6562 0.3068 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.89619054
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403615.26395174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.95517296
PAW double counting = 62793.04199175 -61168.67112850
entropy T*S EENTRO = -0.00691915
eigenvalues EBANDS = -2097.00924369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.25295873 eV
energy without entropy = -368.24603959 energy(sigma->0) = -368.25065235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.6043813E+00 (-0.1756572E+01)
number of electron 674.0000010 magnetization 56.1339282
augmentation part 201.3052614 magnetization 39.3723799
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.444563 electrons x Angstroem
Tr[quadrupol] -14411.831789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005782 eV
added-field ion interaction -11.701242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32603E+01 rms(broyden)= 0.32595E+01
rms(prec ) = 0.40594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.1690 0.5543 0.5543 0.5769 0.2909 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.94528000
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403556.56455614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.77027894
PAW double counting = 63362.30228084 -61741.55082009
entropy T*S EENTRO = 0.00720304
eigenvalues EBANDS = -2205.57193574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85734008 eV
energy without entropy = -368.86454311 energy(sigma->0) = -368.85974109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.7442309E+00 (-0.8886829E+00)
number of electron 674.0000010 magnetization 54.8336792
augmentation part 201.2232706 magnetization 39.3888038
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.271995 electrons x Angstroem
Tr[quadrupol] -14406.752128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002164 eV
added-field ion interaction 9.593696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22014E+01 rms(broyden)= 0.22013E+01
rms(prec ) = 0.27170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
2.1181 0.6105 0.6105 0.5399 0.5399 0.1212 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.24383550
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403463.51567263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86643245
PAW double counting = 63973.99340510 -62359.20378832
entropy T*S EENTRO = -0.01366623
eigenvalues EBANDS = -2311.28858418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.11310922 eV
energy without entropy = -368.09944300 energy(sigma->0) = -368.10855382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.3109993E+00 (-0.2858981E+00)
number of electron 674.0000010 magnetization 53.7683138
augmentation part 201.1274161 magnetization 38.9407062
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.470722 electrons x Angstroem
Tr[quadrupol] -14400.921196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006482 eV
added-field ion interaction 12.389757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16871E+01 rms(broyden)= 0.16870E+01
rms(prec ) = 0.19051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.0265 0.6856 0.6856 0.6322 0.6322 0.1212 0.2851 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.03557794
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403366.28084569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76011478
PAW double counting = 63843.41020556 -62226.90803580
entropy T*S EENTRO = -0.01461133
eigenvalues EBANDS = -2411.60944444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.80210990 eV
energy without entropy = -367.78749857 energy(sigma->0) = -367.79723946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) :-0.2064405E+01 (-0.1328992E+00)
number of electron 674.0000010 magnetization 52.5901643
augmentation part 201.0224678 magnetization 36.8053927
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.517305 electrons x Angstroem
Tr[quadrupol] -14399.217856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007829 eV
added-field ion interaction 12.072417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12731E+01 rms(broyden)= 0.12731E+01
rms(prec ) = 0.14195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6560
2.0163 0.8596 0.8596 0.5719 0.5719 0.1212 0.3963 0.2902 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.71689157
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403335.22219563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.39833041
PAW double counting = 63640.96572512 -62021.58258873
entropy T*S EENTRO = -0.01032500
eigenvalues EBANDS = -2444.93728177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.86651495 eV
energy without entropy = -369.85618995 energy(sigma->0) = -369.86307328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.3085889E+01 (-0.8352588E-01)
number of electron 674.0000010 magnetization 48.3674003
augmentation part 200.9715931 magnetization 32.6259492
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.581364 electrons x Angstroem
Tr[quadrupol] -14397.660355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009888 eV
added-field ion interaction 13.567388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96579E+00 rms(broyden)= 0.96576E+00
rms(prec ) = 0.10281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7355
2.1162 1.2916 1.2916 0.5693 0.5693 0.5613 0.1212 0.3468 0.2874 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.20980383
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403312.82528135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.72990064
PAW double counting = 63637.36691265 -62017.31277087
entropy T*S EENTRO = -0.01083703
eigenvalues EBANDS = -2469.91506049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.95240354 eV
energy without entropy = -372.94156651 energy(sigma->0) = -372.94879120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12382
total energy-change (2. order) :-0.1170474E+02 (-0.3720523E+00)
number of electron 674.0000010 magnetization 46.0582630
augmentation part 200.8915366 magnetization 30.9650978
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.736370 electrons x Angstroem
Tr[quadrupol] -14391.870195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015863 eV
added-field ion interaction 34.761173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13640E+01 rms(broyden)= 0.13639E+01
rms(prec ) = 0.16573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
2.2219 1.3638 1.3638 0.6119 0.6119 0.6966 0.4793 0.1212 0.2862 0.2862
0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.39761367
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403222.65689246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.00515538
PAW double counting = 63882.23522512 -62263.18565557
entropy T*S EENTRO = -0.00588920
eigenvalues EBANDS = -2584.25163136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.65714534 eV
energy without entropy = -384.65125615 energy(sigma->0) = -384.65518228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.2240105E+01 (-0.2046420E+00)
number of electron 674.0000010 magnetization 45.1306877
augmentation part 200.5033580 magnetization 30.4618857
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.639098 electrons x Angstroem
Tr[quadrupol] -14393.802296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011949 eV
added-field ion interaction 37.796678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10854E+01 rms(broyden)= 0.10854E+01
rms(prec ) = 0.13090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.1579 1.2155 1.2155 1.0426 0.6296 0.6296 0.4838 0.1212 0.2880 0.3168
0.3168 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.43703233
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403279.14578817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.56835554
PAW double counting = 63857.30092726 -62236.55334545
entropy T*S EENTRO = -0.00722473
eigenvalues EBANDS = -2534.30213571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.89724986 eV
energy without entropy = -386.89002513 energy(sigma->0) = -386.89484161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.1032330E+01 (-0.4671433E-01)
number of electron 674.0000010 magnetization 43.9697438
augmentation part 200.3281197 magnetization 29.8633696
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.591225 electrons x Angstroem
Tr[quadrupol] -14395.513081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010226 eV
added-field ion interaction 36.729402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75342E+00 rms(broyden)= 0.75340E+00
rms(prec ) = 0.83792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.3116 1.6000 0.9680 0.9680 0.6449 0.6449 0.4823 0.4823 0.1212 0.3345
0.2916 0.1981 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.37147969
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403316.11179171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.74365929
PAW double counting = 63777.30524158 -62155.54006280
entropy T*S EENTRO = -0.00602796
eigenvalues EBANDS = -2497.49700704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.92957986 eV
energy without entropy = -387.92355190 energy(sigma->0) = -387.92757054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.1844791E+01 (-0.2177972E-01)
number of electron 674.0000010 magnetization 42.5497469
augmentation part 200.3616267 magnetization 28.8596750
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.601340 electrons x Angstroem
Tr[quadrupol] -14395.795747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010579 eV
added-field ion interaction 39.151979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65074E+00 rms(broyden)= 0.65073E+00
rms(prec ) = 0.70880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.4678 1.5952 0.9554 0.9554 0.7310 0.7310 0.5539 0.5539 0.4233 0.1212
0.3067 0.2904 0.2377 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.79370383
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403315.63010501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.12958849
PAW double counting = 63741.33752763 -62119.64203422
entropy T*S EENTRO = -0.01175444
eigenvalues EBANDS = -2500.55622578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.77437042 eV
energy without entropy = -389.76261597 energy(sigma->0) = -389.77045227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.1817539E+01 (-0.2256949E-01)
number of electron 674.0000010 magnetization 40.3904902
augmentation part 200.4275113 magnetization 27.2920633
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.601843 electrons x Angstroem
Tr[quadrupol] -14395.409518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010597 eV
added-field ion interaction 39.184749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71599E+00 rms(broyden)= 0.71598E+00
rms(prec ) = 0.81271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.5438 1.7851 0.9537 0.9537 0.8693 0.8693 0.5954 0.5954 0.4658 0.1212
0.2859 0.2924 0.2924 0.1957 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.82645625
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403305.65306197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.70929700
PAW double counting = 63721.04416652 -62099.57376722
entropy T*S EENTRO = -0.01247487
eigenvalues EBANDS = -2510.73745420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.59190941 eV
energy without entropy = -391.57943453 energy(sigma->0) = -391.58775111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.2148455E+01 (-0.4605514E-01)
number of electron 674.0000010 magnetization 37.4618454
augmentation part 200.4348097 magnetization 25.1962886
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.546008 electrons x Angstroem
Tr[quadrupol] -14395.684788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008722 eV
added-field ion interaction 33.920361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69824E+00 rms(broyden)= 0.69824E+00
rms(prec ) = 0.81039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.7140 1.9736 1.2350 1.2350 0.7695 0.7695 0.6190 0.6190 0.4346 0.4346
0.1212 0.3383 0.2881 0.2545 0.1949 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.56394247
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403313.63786680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.28554797
PAW double counting = 63646.61884659 -62024.73421706
entropy T*S EENTRO = -0.01418828
eigenvalues EBANDS = -2498.62735810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.74036413 eV
energy without entropy = -393.72617584 energy(sigma->0) = -393.73563470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12394
total energy-change (2. order) :-0.2775296E+01 (-0.7299226E-01)
number of electron 674.0000010 magnetization 31.6023796
augmentation part 200.3735365 magnetization 20.3783284
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.438230 electrons x Angstroem
Tr[quadrupol] -14397.067268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005618 eV
added-field ion interaction 25.917180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61684E+00 rms(broyden)= 0.61683E+00
rms(prec ) = 0.70495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
3.6618 2.2413 1.4695 1.4695 0.6476 0.6476 0.6585 0.6585 0.5888 0.5888
0.1212 0.3636 0.3066 0.2909 0.2430 0.1956 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.56386573
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403344.14251073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.32711890
PAW double counting = 63554.35599663 -61931.73656668
entropy T*S EENTRO = -0.01393794
eigenvalues EBANDS = -2461.67455502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.51566002 eV
energy without entropy = -396.50172208 energy(sigma->0) = -396.51101404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13858
total energy-change (2. order) :-0.5460534E+01 (-0.2297682E+00)
number of electron 674.0000010 magnetization 27.3310409
augmentation part 200.1524709 magnetization 18.2205869
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.180869 electrons x Angstroem
Tr[quadrupol] -14400.297923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000957 eV
added-field ion interaction 8.538109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48085E+00 rms(broyden)= 0.48083E+00
rms(prec ) = 0.51587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
4.5462 2.2822 1.5758 1.5758 0.6600 0.6600 0.7234 0.7234 0.5970 0.5970
0.4314 0.1212 0.3378 0.3001 0.2888 0.2397 0.1953 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.18945518
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403409.61494978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.19295133
PAW double counting = 63403.07877961 -61779.27257491
entropy T*S EENTRO = -0.01598898
eigenvalues EBANDS = -2381.33879554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.97619402 eV
energy without entropy = -401.96020504 energy(sigma->0) = -401.97086436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13024
total energy-change (2. order) :-0.3398107E+01 (-0.1003840E+00)
number of electron 674.0000010 magnetization 23.5875189
augmentation part 200.0373339 magnetization 16.3186918
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.025702 electrons x Angstroem
Tr[quadrupol] -14402.552108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.059936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53115E+00 rms(broyden)= 0.53114E+00
rms(prec ) = 0.57348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
5.1223 2.3104 1.6650 1.6650 0.7581 0.7581 0.6676 0.6676 0.6113 0.6113
0.3852 0.3852 0.1212 0.3036 0.2859 0.2382 0.2209 0.1966 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59234843
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403443.88237734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42370516
PAW double counting = 63320.62425828 -61696.53992313
entropy T*S EENTRO = -0.02523544
eigenvalues EBANDS = -2338.37200600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.37430095 eV
energy without entropy = -405.34906551 energy(sigma->0) = -405.36588914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12247
total energy-change (2. order) :-0.1777019E+01 (-0.5792980E-01)
number of electron 674.0000010 magnetization 21.9095702
augmentation part 200.0117735 magnetization 16.3680711
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.231232 electrons x Angstroem
Tr[quadrupol] -14404.575423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001564 eV
added-field ion interaction -5.396306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56775E+00 rms(broyden)= 0.56774E+00
rms(prec ) = 0.62805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
5.2070 2.3167 1.6831 1.6831 0.7570 0.7570 0.6712 0.6712 0.6089 0.6089
0.3756 0.3756 0.1212 0.3032 0.2828 0.2306 0.2306 0.1961 0.1961 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.25443353
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403467.57506400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98574094
PAW double counting = 63262.96006955 -61638.88279956
entropy T*S EENTRO = -0.02680580
eigenvalues EBANDS = -2310.67182349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.15131976 eV
energy without entropy = -407.12451396 energy(sigma->0) = -407.14238449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.3560291E+00 (-0.1027857E-01)
number of electron 674.0000010 magnetization 22.3600663
augmentation part 200.0026309 magnetization 17.6149309
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.267149 electrons x Angstroem
Tr[quadrupol] -14404.973427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002088 eV
added-field ion interaction -17.393519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54726E+00 rms(broyden)= 0.54725E+00
rms(prec ) = 0.59462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
5.1050 2.3126 1.6567 1.6567 0.7651 0.7651 0.6670 0.6670 0.6221 0.6221
0.4297 0.3954 0.3954 0.1212 0.3019 0.2855 0.2855 0.2427 0.1961 0.1997
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25669621
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403477.35961002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70081575
PAW double counting = 63241.45284876 -61617.39081164
entropy T*S EENTRO = -0.02602343
eigenvalues EBANDS = -2288.94619357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.50734886 eV
energy without entropy = -407.48132543 energy(sigma->0) = -407.49867438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) : 0.1277524E-01 (-0.1007179E-02)
number of electron 674.0000010 magnetization 23.6600976
augmentation part 200.0087693 magnetization 18.6648533
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.294341 electrons x Angstroem
Tr[quadrupol] -14405.260765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002535 eV
added-field ion interaction -7.747287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55441E+00 rms(broyden)= 0.55441E+00
rms(prec ) = 0.61430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
5.3279 2.3475 1.5085 1.6417 1.6417 0.7625 0.7625 0.7265 0.7265 0.6249
0.6249 0.4732 0.4732 0.1212 0.3298 0.3298 0.2944 0.2805 0.2413 0.1954
0.2013 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90248242
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403475.21373789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71788564
PAW double counting = 63246.11615387 -61622.05689835
entropy T*S EENTRO = -0.02636499
eigenvalues EBANDS = -2300.73902340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49457362 eV
energy without entropy = -407.46820863 energy(sigma->0) = -407.48578529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) : 0.6938665E-01 (-0.6362988E-02)
number of electron 674.0000010 magnetization 26.6670003
augmentation part 200.0159330 magnetization 20.8143679
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.228718 electrons x Angstroem
Tr[quadrupol] -14405.725568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -4.655221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52384E+00 rms(broyden)= 0.52383E+00
rms(prec ) = 0.54814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
6.0899 3.5479 2.3917 1.6429 1.6429 0.8902 0.8902 0.6981 0.6981 0.6334
0.6334 0.5637 0.5637 0.1212 0.4055 0.3047 0.3047 0.3013 0.2465 0.2465
0.1955 0.2011 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99555269
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403485.36689976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86658360
PAW double counting = 63239.36711892 -61615.14509196
entropy T*S EENTRO = -0.03146975
eigenvalues EBANDS = -2293.91590978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.42518697 eV
energy without entropy = -407.39371722 energy(sigma->0) = -407.41469705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14825
total energy-change (2. order) :-0.7144523E+00 (-0.2623486E-01)
number of electron 674.0000010 magnetization 29.1092803
augmentation part 200.0499535 magnetization 21.6164414
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.055971 electrons x Angstroem
Tr[quadrupol] -14406.181737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -0.972215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93249E+00 rms(broyden)= 0.93247E+00
rms(prec ) = 0.12041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
5.9549 4.7170 2.4211 1.6383 1.6383 0.9234 0.9234 0.6874 0.6874 0.6337
0.6337 0.5611 0.5611 0.3932 0.1212 0.3155 0.2989 0.2989 0.2333 0.2304
0.2304 0.1954 0.2008 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67999680
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403495.99656557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99683061
PAW double counting = 63210.72456219 -61586.32549895
entropy T*S EENTRO = -0.03032194
eigenvalues EBANDS = -2287.99357144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.13963923 eV
energy without entropy = -408.10931729 energy(sigma->0) = -408.12953191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11898
total energy-change (2. order) : 0.1484548E+01 (-0.5852027E-02)
number of electron 674.0000010 magnetization 28.8039977
augmentation part 200.0562065 magnetization 19.9999615
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.033663 electrons x Angstroem
Tr[quadrupol] -14405.218286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.484291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90487E+00 rms(broyden)= 0.90486E+00
rms(prec ) = 0.11796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
5.9077 4.9399 2.4303 1.6345 1.6345 0.9215 0.9215 0.6846 0.6846 0.6342
0.6342 0.5635 0.5635 0.3888 0.3177 0.2976 0.2976 0.1212 0.2371 0.2371
0.1956 0.2012 0.1686 0.1412 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13656173
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403484.55204980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57114380
PAW double counting = 63224.68024752 -61600.29649029
entropy T*S EENTRO = -0.01937224
eigenvalues EBANDS = -2300.98006150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.65509168 eV
energy without entropy = -406.63571944 energy(sigma->0) = -406.64863427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) : 0.1228085E+00 (-0.3946240E-03)
number of electron 674.0000010 magnetization 28.8587846
augmentation part 200.0554797 magnetization 20.2094796
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.027160 electrons x Angstroem
Tr[quadrupol] -14405.354541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.390737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91686E+00 rms(broyden)= 0.91686E+00
rms(prec ) = 0.11964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
5.9613 4.7406 2.4179 1.6380 1.6380 0.9221 0.9221 0.6868 0.6868 0.6337
0.6337 0.5619 0.5619 0.1759 0.3862 0.1212 0.3191 0.2966 0.2966 0.2140
0.2140 0.2378 0.2378 0.1955 0.2010 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04301928
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403486.12059437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69752545
PAW double counting = 63222.15012549 -61597.75473877
entropy T*S EENTRO = -0.02195959
eigenvalues EBANDS = -2299.33058974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.53228317 eV
energy without entropy = -406.51032358 energy(sigma->0) = -406.52496331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) : 0.6223976E-01 (-0.1131242E-03)
number of electron 674.0000010 magnetization 29.6413256
augmentation part 200.0568561 magnetization 20.9671246
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.028003 electrons x Angstroem
Tr[quadrupol] -14405.340862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.402862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91651E+00 rms(broyden)= 0.91651E+00
rms(prec ) = 0.11963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
5.9534 5.3125 2.3799 1.6403 1.6403 0.9285 0.9285 0.6835 0.6835 0.6339
0.6339 0.4467 0.4467 0.5599 0.5599 0.3989 0.1212 0.3220 0.2972 0.2972
0.2577 0.2577 0.2400 0.2010 0.1954 0.1724 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05514231
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403485.97006236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.76309806
PAW double counting = 63222.31106384 -61597.91635627
entropy T*S EENTRO = -0.02155928
eigenvalues EBANDS = -2299.49629879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.47004341 eV
energy without entropy = -406.44848413 energy(sigma->0) = -406.46285698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13722
total energy-change (2. order) : 0.6321509E-01 (-0.1376209E-02)
number of electron 674.0000010 magnetization 28.1575817
augmentation part 200.0346837 magnetization 19.1229749
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.006634 electrons x Angstroem
Tr[quadrupol] -14405.305916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.095444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94183E+00 rms(broyden)= 0.94183E+00
rms(prec ) = 0.12206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
5.9662 5.1808 2.3861 1.6399 1.6399 0.9284 0.9284 0.6817 0.6817 0.6344
0.6344 0.5605 0.5605 0.3927 0.3927 0.1589 0.3999 0.1212 0.3223 0.2979
0.2979 0.2597 0.2597 0.2404 0.2010 0.1954 0.1725 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74774672
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403488.94206235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99704689
PAW double counting = 63260.05295028 -61635.73704703
entropy T*S EENTRO = -0.01639057
eigenvalues EBANDS = -2296.31400134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.40682832 eV
energy without entropy = -406.39043775 energy(sigma->0) = -406.40136479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13171
total energy-change (2. order) :-0.2287830E+00 (-0.1045060E-02)
number of electron 674.0000010 magnetization 27.2892784
augmentation part 200.0444371 magnetization 18.9733479
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000447 electrons x Angstroem
Tr[quadrupol] -14405.689353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.006425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96217E+00 rms(broyden)= 0.96217E+00
rms(prec ) = 0.12537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
5.9288 5.7167 2.3798 1.6408 1.6408 0.9283 0.9283 0.7039 0.7039 0.6848
0.6848 0.6338 0.6338 0.5588 0.5588 0.4030 0.3302 0.3302 0.1212 0.3218
0.3018 0.3018 0.2630 0.2630 0.2417 0.2010 0.1955 0.1725 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64587854
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403491.77591951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68616148
PAW double counting = 63219.68961402 -61595.22524341
entropy T*S EENTRO = -0.02634047
eigenvalues EBANDS = -2293.43469108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.63561135 eV
energy without entropy = -406.60927088 energy(sigma->0) = -406.62683120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.1384326E-01 (-0.3014628E-03)
number of electron 674.0000010 magnetization 35.3130387
augmentation part 200.0444181 magnetization 27.4492602
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.001767 electrons x Angstroem
Tr[quadrupol] -14405.837570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.025419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96576E+00 rms(broyden)= 0.96576E+00
rms(prec ) = 0.12585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
12.3630 5.8124 2.3635 1.6836 1.6836 1.4088 1.4088 0.9383 0.9383 0.6974
0.6974 0.5981 0.5981 0.5842 0.5842 0.5392 0.5392 0.4508 0.1212 0.3437
0.3060 0.3060 0.2873 0.2487 0.2487 0.2369 0.2009 0.1955 0.1762 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62688411
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403492.82569184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60516798
PAW double counting = 63203.89845370 -61579.38108758
entropy T*S EENTRO = -0.02961352
eigenvalues EBANDS = -2292.34849653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.64945461 eV
energy without entropy = -406.61984108 energy(sigma->0) = -406.63958343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17755
total energy-change (2. order) : 0.1653289E+01 (-0.2476369E-01)
number of electron 674.0000010 magnetization 34.0616553
augmentation part 200.0303037 magnetization 23.8392359
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.036479 electrons x Angstroem
Tr[quadrupol] -14404.690032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -0.524793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10591E+01 rms(broyden)= 0.10591E+01
rms(prec ) = 0.12862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
13.1024 5.7337 2.3760 1.6802 1.6802 1.4218 1.4218 0.9389 0.9389 0.6985
0.6985 0.5888 0.5888 0.5994 0.5994 0.5402 0.5402 0.4505 0.1212 0.3430
0.3061 0.3061 0.2872 0.2489 0.2489 0.2373 0.2009 0.1955 0.1723 0.1762
0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12747171
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403482.00820531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89321894
PAW double counting = 63330.95315069 -61707.00644136
entropy T*S EENTRO = 0.00368508
eigenvalues EBANDS = -2302.76397415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.99616533 eV
energy without entropy = -404.99985041 energy(sigma->0) = -404.99739369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12268
total energy-change (2. order) :-0.8530518E+00 (-0.7176894E-03)
number of electron 674.0000010 magnetization 32.2448679
augmentation part 200.0332347 magnetization 22.1081646
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.051301 electrons x Angstroem
Tr[quadrupol] -14404.970254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -0.738034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10049E+01 rms(broyden)= 0.10049E+01
rms(prec ) = 0.12386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
12.1683 6.7589 2.2355 1.7987 1.7987 1.3823 1.3823 0.9494 0.9494 0.7021
0.7021 0.6024 0.6024 0.5937 0.5937 0.5167 0.5167 0.4895 0.2825 0.1212
0.3596 0.3094 0.3094 0.2894 0.2636 0.2518 0.2434 0.1955 0.2009 0.2101
0.1724 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91419285
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403485.01611453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.93626938
PAW double counting = 63318.01752343 -61694.01064361
entropy T*S EENTRO = 0.00324355
eigenvalues EBANDS = -2299.49861729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.84921713 eV
energy without entropy = -405.85246068 energy(sigma->0) = -405.85029831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17882
total energy-change (2. order) : 0.2562824E+00 (-0.3899934E-01)
number of electron 674.0000010 magnetization 24.5781191
augmentation part 200.0499000 magnetization 14.6786062
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.344956 electrons x Angstroem
Tr[quadrupol] -14406.551711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003481 eV
added-field ion interaction -4.962629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74960E+00 rms(broyden)= 0.74959E+00
rms(prec ) = 0.84582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
9.8636 7.8020 2.1832 1.9120 1.9120 1.1307 1.1307 0.7646 1.0228 1.0228
0.7405 0.7405 0.6154 0.6154 0.6299 0.6299 0.5342 0.5342 0.4446 0.4446
0.1212 0.3558 0.3036 0.3036 0.2938 0.2543 0.2543 0.2413 0.2010 0.1955
0.1973 0.1723 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68619332
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403496.98279356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88543432
PAW double counting = 63379.73551072 -61756.52611695
entropy T*S EENTRO = -0.01039895
eigenvalues EBANDS = -2282.18569271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.59293473 eV
energy without entropy = -405.58253577 energy(sigma->0) = -405.58946841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17763
total energy-change (2. order) :-0.2584770E+01 (-0.2824651E-01)
number of electron 674.0000010 magnetization 11.9952991
augmentation part 200.0834439 magnetization 4.4094080
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.494673 electrons x Angstroem
Tr[quadrupol] -14407.517276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007159 eV
added-field ion interaction -27.779347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45341E+00 rms(broyden)= 0.45338E+00
rms(prec ) = 0.46261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
10.9079 2.8220 2.8220 2.0740 2.0253 2.0253 1.1230 1.1230 0.9658 0.9658
0.7424 0.7424 0.6155 0.6155 0.6272 0.6272 0.5362 0.5362 0.5098 0.5098
0.1212 0.3991 0.3698 0.3043 0.3043 0.2919 0.2615 0.2496 0.2426 0.2010
0.1955 0.1962 0.1724 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.86579747
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403499.18710262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50662091
PAW double counting = 63291.89052387 -61669.05618686
entropy T*S EENTRO = -0.01402675
eigenvalues EBANDS = -2255.98825954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17770444 eV
energy without entropy = -408.16367769 energy(sigma->0) = -408.17302886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) :-0.7322669E+00 (-0.4684992E-01)
number of electron 674.0000010 magnetization 4.9226223
augmentation part 200.0582690 magnetization 3.2146203
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.667615 electrons x Angstroem
Tr[quadrupol] -14410.999275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013039 eV
added-field ion interaction -25.539792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56012E+00 rms(broyden)= 0.56006E+00
rms(prec ) = 0.56515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
14.8955 2.5687 2.5687 2.1830 2.1830 2.0089 1.1714 1.1714 0.9100 0.9100
0.7562 0.7562 0.6169 0.6169 0.6382 0.6382 0.5144 0.5144 0.5293 0.5293
0.4731 0.1212 0.3593 0.3029 0.3029 0.2948 0.2707 0.2491 0.2491 0.2407
0.2010 0.1954 0.1954 0.1724 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.09947244
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403522.27459485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25707945
PAW double counting = 63142.18698653 -61519.27897810
entropy T*S EENTRO = 0.00192951
eigenvalues EBANDS = -2234.70679536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90997130 eV
energy without entropy = -408.91190080 energy(sigma->0) = -408.91061447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17201
total energy-change (2. order) :-0.4695710E+00 (-0.1340753E-01)
number of electron 674.0000010 magnetization 5.3821786
augmentation part 200.1093651 magnetization 4.5658713
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.797222 electrons x Angstroem
Tr[quadrupol] -14413.522775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018594 eV
added-field ion interaction -23.362123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31611E+00 rms(broyden)= 0.31610E+00
rms(prec ) = 0.34497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
14.8328 2.5682 2.5682 2.2147 2.2147 1.9695 1.1780 1.1780 0.9072 0.9072
0.7554 0.7554 0.6168 0.6168 0.6347 0.6347 0.5057 0.5057 0.5232 0.5232
0.4776 0.3578 0.1212 0.3020 0.3020 0.2940 0.2688 0.2439 0.2439 0.2244
0.2010 0.1954 0.1944 0.1724 0.1767 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.27158661
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403538.96606522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70791309
PAW double counting = 63091.28520348 -61468.52668280
entropy T*S EENTRO = 0.01153581
eigenvalues EBANDS = -2219.96796231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37954226 eV
energy without entropy = -409.39107807 energy(sigma->0) = -409.38338753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.1872495E+00 (-0.4295861E-03)
number of electron 674.0000010 magnetization 6.2956094
augmentation part 200.1091060 magnetization 5.4333834
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.798537 electrons x Angstroem
Tr[quadrupol] -14413.433364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018655 eV
added-field ion interaction -21.018113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28952E+00 rms(broyden)= 0.28952E+00
rms(prec ) = 0.31262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
14.7668 2.5989 2.5989 2.2701 2.2701 1.9261 1.2043 1.2043 0.8908 0.8908
0.7596 0.7596 0.6200 0.6200 0.6076 0.6076 0.4392 0.4392 0.5267 0.5267
0.4785 0.4785 0.4775 0.1212 0.3602 0.3040 0.3040 0.2938 0.2654 0.2461
0.2461 0.2367 0.2010 0.1954 0.1954 0.1724 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.61553540
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403534.92689026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48989403
PAW double counting = 63113.86719976 -61491.26366717
entropy T*S EENTRO = 0.01333247
eigenvalues EBANDS = -2226.16712510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56679178 eV
energy without entropy = -409.58012426 energy(sigma->0) = -409.57123594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11919
total energy-change (2. order) :-0.4218762E+00 (-0.5787638E-03)
number of electron 674.0000010 magnetization 5.3698854
augmentation part 200.1079722 magnetization 4.4524504
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.786147 electrons x Angstroem
Tr[quadrupol] -14413.179604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018081 eV
added-field ion interaction -18.346422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29788E+00 rms(broyden)= 0.29788E+00
rms(prec ) = 0.31717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
17.8416 2.4377 2.4377 2.4119 2.4119 1.9191 1.3611 1.3611 0.7959 0.7959
0.8971 0.8971 0.7359 0.7359 0.6187 0.6187 0.5669 0.5669 0.5198 0.5198
0.5375 0.5375 0.4777 0.1212 0.3629 0.3054 0.3054 0.2960 0.2759 0.2569
0.2495 0.2423 0.2010 0.1956 0.1956 0.1724 0.1764 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.28780106
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403527.89836676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03307925
PAW double counting = 63140.19261513 -61517.76280223
entropy T*S EENTRO = 0.01754454
eigenvalues EBANDS = -2235.66346802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98866796 eV
energy without entropy = -410.00621250 energy(sigma->0) = -409.99451614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14929
total energy-change (2. order) :-0.6833930E+00 (-0.1788168E-02)
number of electron 674.0000010 magnetization 3.4889559
augmentation part 200.1444497 magnetization 2.6544661
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.791914 electrons x Angstroem
Tr[quadrupol] -14412.389046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018347 eV
added-field ion interaction -37.383196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26453E+00 rms(broyden)= 0.26453E+00
rms(prec ) = 0.30172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
20.1549 2.2904 2.2904 2.5749 2.5749 1.8275 1.4642 1.4642 0.9918 0.9918
0.8250 0.8250 0.7241 0.7241 0.6148 0.6148 0.5503 0.5503 0.5681 0.5681
0.5257 0.5257 0.5124 0.1212 0.3561 0.3561 0.3055 0.3055 0.2968 0.2618
0.2618 0.2447 0.2428 0.2010 0.1955 0.1955 0.1764 0.1724 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.25076062
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403509.81313006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18699022
PAW double counting = 63150.80826745 -61528.71466996
entropy T*S EENTRO = 0.01443388
eigenvalues EBANDS = -2234.20964222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67206099 eV
energy without entropy = -410.68649487 energy(sigma->0) = -410.67687228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13955
total energy-change (2. order) :-0.1921630E+00 (-0.1293828E-02)
number of electron 674.0000010 magnetization 2.4990193
augmentation part 200.1748618 magnetization 1.9021616
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.747687 electrons x Angstroem
Tr[quadrupol] -14411.669307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016355 eV
added-field ion interaction -44.218705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20624E+00 rms(broyden)= 0.20623E+00
rms(prec ) = 0.25675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
21.5751 2.8177 2.8177 2.2142 2.2142 1.7202 1.5769 1.5769 0.8401 0.8401
1.0146 1.0146 0.7179 0.7179 0.6134 0.6134 0.5637 0.5637 0.5837 0.5837
0.5392 0.5044 0.5044 0.1212 0.3807 0.3807 0.3163 0.3033 0.3033 0.2807
0.2807 0.2485 0.2485 0.2415 0.2010 0.1955 0.1955 0.1764 0.1724 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.41724429
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403493.19352704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86532923
PAW double counting = 63145.93778135 -61524.02599995
entropy T*S EENTRO = 0.00537830
eigenvalues EBANDS = -2243.67535923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86422396 eV
energy without entropy = -410.86960226 energy(sigma->0) = -410.86601673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13073
total energy-change (2. order) :-0.2346240E+00 (-0.8369578E-03)
number of electron 674.0000010 magnetization 1.5374534
augmentation part 200.1918678 magnetization 1.1320987
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.679331 electrons x Angstroem
Tr[quadrupol] -14410.633164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013501 eV
added-field ion interaction -42.202947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16394E+00 rms(broyden)= 0.16394E+00
rms(prec ) = 0.20918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
22.3387 2.9114 2.9114 2.1790 2.1790 1.7547 1.6442 1.6442 0.8450 0.8450
1.0391 1.0391 0.7213 0.7213 0.6132 0.6132 0.5703 0.5703 0.5931 0.5931
0.5056 0.5056 0.5013 0.4463 0.4463 0.1212 0.3615 0.3056 0.3056 0.3024
0.2877 0.2567 0.2548 0.2430 0.2411 0.2010 0.1955 0.1955 0.1764 0.1724
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.43585551
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403468.59089643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51830141
PAW double counting = 63160.82844276 -61539.11529841
entropy T*S EENTRO = 0.00104025
eigenvalues EBANDS = -2269.98122211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09884793 eV
energy without entropy = -411.09988818 energy(sigma->0) = -411.09919468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.2132026E+00 (-0.5668688E-03)
number of electron 674.0000010 magnetization 0.2979093
augmentation part 200.2022094 magnetization 0.1099133
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.615273 electrons x Angstroem
Tr[quadrupol] -14409.805494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011075 eV
added-field ion interaction -38.223402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15019E+00 rms(broyden)= 0.15019E+00
rms(prec ) = 0.19685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
23.0448 3.0478 3.0478 2.1552 2.1552 1.7931 1.7073 1.7073 1.0826 1.0826
0.8464 0.8464 0.7454 0.7454 0.6580 0.6580 0.6024 0.6024 0.5805 0.5805
0.5521 0.5521 0.5169 0.5073 0.5073 0.1212 0.3723 0.3551 0.3044 0.3044
0.2993 0.2696 0.2696 0.2455 0.2455 0.2400 0.2010 0.1955 0.1955 0.1764
0.1724 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.41782706
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403447.15818384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23258599
PAW double counting = 63163.62778288 -61541.96702384
entropy T*S EENTRO = -0.00134094
eigenvalues EBANDS = -2295.26862689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31205050 eV
energy without entropy = -411.31070956 energy(sigma->0) = -411.31160352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12911
total energy-change (2. order) :-0.2297789E+00 (-0.8378570E-03)
number of electron 674.0000010 magnetization -0.4541635
augmentation part 200.2181504 magnetization -0.3522762
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.528678 electrons x Angstroem
Tr[quadrupol] -14408.706204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008177 eV
added-field ion interaction -29.688958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13245E+00 rms(broyden)= 0.13245E+00
rms(prec ) = 0.17137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
24.0542 3.5273 3.5273 2.1541 2.1541 1.8628 1.8628 1.5189 1.1601 1.1601
0.8464 0.8464 0.8943 0.8943 0.6966 0.6966 0.6141 0.6141 0.5743 0.5743
0.5840 0.5840 0.5026 0.5026 0.5186 0.5186 0.1212 0.3731 0.3157 0.3056
0.3056 0.2902 0.2755 0.2549 0.2503 0.2430 0.2391 0.2010 0.1955 0.1955
0.1764 0.1724 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.95516828
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403416.15668613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90410729
PAW double counting = 63165.24722516 -61543.61744550
entropy T*S EENTRO = -0.00135542
eigenvalues EBANDS = -2334.67777219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54182943 eV
energy without entropy = -411.54047400 energy(sigma->0) = -411.54137762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13662
total energy-change (2. order) :-0.3407307E+00 (-0.1149774E-02)
number of electron 674.0000010 magnetization -0.6273844
augmentation part 200.2383297 magnetization -0.3478312
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.402507 electrons x Angstroem
Tr[quadrupol] -14406.841795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004740 eV
added-field ion interaction -20.201707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10376E+00 rms(broyden)= 0.10376E+00
rms(prec ) = 0.13112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
24.4682 3.8860 3.8860 2.1599 2.1599 1.9864 1.9864 1.3382 1.3382 0.8465
0.8465 0.9388 0.9388 0.7008 0.7008 0.8008 0.8008 0.6147 0.6147 0.6134
0.6134 0.5617 0.5617 0.5844 0.4813 0.4813 0.1212 0.3857 0.3498 0.3042
0.3042 0.3071 0.2910 0.2714 0.2559 0.2475 0.2437 0.2390 0.2010 0.1955
0.1955 0.1764 0.1724 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.44585728
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403371.78274233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43405989
PAW double counting = 63188.57830707 -61567.08253486
entropy T*S EENTRO = 0.00041397
eigenvalues EBANDS = -2388.28085024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88256014 eV
energy without entropy = -411.88297412 energy(sigma->0) = -411.88269813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13014
total energy-change (2. order) :-0.1512307E+00 (-0.8528817E-03)
number of electron 674.0000010 magnetization -0.2121999
augmentation part 200.2523416 magnetization 0.1059664
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.278131 electrons x Angstroem
Tr[quadrupol] -14405.185876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002263 eV
added-field ion interaction -8.150473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78738E-01 rms(broyden)= 0.78735E-01
rms(prec ) = 0.96933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
24.4859 3.1840 2.4648 1.6166 1.6166 2.0758 1.1803 1.1803 1.3999 1.0612
0.9098 0.9098 0.7638 0.7638 0.7357 0.7357 0.5446 0.5446 0.5076 0.5076
0.4832 0.4619 0.4619 0.1233 0.3708 0.3499 0.3127 0.3127 0.3065 0.1699
0.1754 0.1774 0.1956 0.1956 0.2007 0.2752 0.2582 0.2535 0.2403 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.49956781
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403330.78115318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17465870
PAW double counting = 63210.31608432 -61588.91194648
entropy T*S EENTRO = 0.00077747
eigenvalues EBANDS = -2441.13670853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03379082 eV
energy without entropy = -412.03456829 energy(sigma->0) = -412.03404997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.1464001E-01 (-0.2410083E-03)
number of electron 674.0000010 magnetization -0.3038776
augmentation part 200.2466643 magnetization -0.1009782
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.283572 electrons x Angstroem
Tr[quadrupol] -14405.129316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002353 eV
added-field ion interaction -5.771693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61550E-01 rms(broyden)= 0.61549E-01
rms(prec ) = 0.72507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
24.5123 3.3166 2.6540 1.6321 1.6321 1.7258 1.7258 1.2146 1.2146 1.1093
0.9622 0.9622 0.8228 0.8228 0.7082 0.7082 0.5415 0.5415 0.5344 0.5344
0.5070 0.4554 0.4554 0.4303 0.1303 0.3636 0.3095 0.3095 0.3103 0.1699
0.1761 0.1807 0.1956 0.1956 0.2009 0.2878 0.2578 0.2578 0.2615 0.2401
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87825844
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403329.81451782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15878479
PAW double counting = 63203.65940963 -61582.16853325
entropy T*S EENTRO = -0.00078333
eigenvalues EBANDS = -2444.56597837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04843083 eV
energy without entropy = -412.04764750 energy(sigma->0) = -412.04816972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.4993116E-01 (-0.1569053E-03)
number of electron 674.0000010 magnetization -0.2419134
augmentation part 200.2434345 magnetization -0.0452495
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.267160 electrons x Angstroem
Tr[quadrupol] -14404.797352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002088 eV
added-field ion interaction -3.046333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60754E-01 rms(broyden)= 0.60753E-01
rms(prec ) = 0.71069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
24.4278 3.9890 2.8945 1.6625 1.6625 1.8886 1.8886 1.4020 1.0801 1.0801
1.0489 1.0489 0.8787 0.8787 0.7266 0.7266 0.5599 0.5599 0.5609 0.5609
0.5249 0.4951 0.4951 0.4197 0.1261 0.3775 0.3567 0.3165 0.3165 0.3026
0.2894 0.1699 0.1769 0.1775 0.1956 0.1956 0.2011 0.2615 0.2539 0.2499
0.2403 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60388231
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403322.09541396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09497131
PAW double counting = 63201.71459440 -61580.18340680
entropy T*S EENTRO = -0.00089579
eigenvalues EBANDS = -2455.03702254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09836200 eV
energy without entropy = -412.09746621 energy(sigma->0) = -412.09806340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12561
total energy-change (2. order) :-0.8495779E-01 (-0.6180777E-03)
number of electron 674.0000010 magnetization -0.0507544
augmentation part 200.2398678 magnetization 0.0951521
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.233118 electrons x Angstroem
Tr[quadrupol] -14403.568865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction -4.049229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45720E-01 rms(broyden)= 0.45719E-01
rms(prec ) = 0.50774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
24.2219 4.9724 2.8904 1.6261 1.6261 2.0633 2.0633 1.4643 1.0842 1.0842
1.0707 1.0707 0.8780 0.8780 0.7469 0.7469 0.5579 0.5579 0.5804 0.5804
0.5097 0.5097 0.5249 0.4474 0.4474 0.1245 0.3619 0.3332 0.3127 0.3127
0.3044 0.2809 0.1699 0.1770 0.1770 0.1956 0.1956 0.2011 0.2591 0.2525
0.2455 0.2387 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.60148441
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403301.99654205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97052148
PAW double counting = 63204.44200742 -61582.86144360
entropy T*S EENTRO = -0.00138093
eigenvalues EBANDS = -2474.14289559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18331978 eV
energy without entropy = -412.18193885 energy(sigma->0) = -412.18285947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.4902512E-01 (-0.3541244E-03)
number of electron 674.0000010 magnetization 0.1125860
augmentation part 200.2391845 magnetization 0.1979180
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.211585 electrons x Angstroem
Tr[quadrupol] -14402.699767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001310 eV
added-field ion interaction -4.937782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27086E-01 rms(broyden)= 0.27085E-01
rms(prec ) = 0.28074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
24.0811 6.0978 2.7809 2.3048 2.3048 1.6208 1.6208 1.5446 1.1203 1.1203
1.0838 1.0838 0.8833 0.8833 0.8099 0.7307 0.7307 0.5461 0.5461 0.5640
0.5640 0.5146 0.4810 0.4810 0.4244 0.4244 0.1285 0.3618 0.3211 0.3085
0.3085 0.1699 0.1774 0.1774 0.1956 0.1956 0.2010 0.3034 0.2793 0.2593
0.2544 0.2403 0.2411 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71321169
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403288.01569626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89624548
PAW double counting = 63210.24697420 -61588.66847806
entropy T*S EENTRO = -0.00170387
eigenvalues EBANDS = -2487.20782717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23234490 eV
energy without entropy = -412.23064103 energy(sigma->0) = -412.23177695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.5416476E-01 (-0.2715508E-03)
number of electron 674.0000010 magnetization 0.0576226
augmentation part 200.2401171 magnetization 0.0798310
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.198422 electrons x Angstroem
Tr[quadrupol] -14401.641284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction -12.918816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17392E-01 rms(broyden)= 0.17391E-01
rms(prec ) = 0.18184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
18.2115 6.1845 2.6187 2.2630 1.4148 1.4148 1.5876 1.5876 1.0572 1.0572
0.9433 0.9433 0.7956 0.7956 0.6282 0.6282 0.4989 0.4989 0.5759 0.4660
0.4660 0.4608 0.4608 0.1336 0.3703 0.3320 0.1691 0.1747 0.1747 0.1954
0.2012 0.3143 0.2922 0.2922 0.2766 0.2291 0.2608 0.2549 0.2403 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.73233548
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403277.76207675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82587102
PAW double counting = 63215.21400031 -61593.67010097
entropy T*S EENTRO = -0.00186184
eigenvalues EBANDS = -2489.42960600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28650967 eV
energy without entropy = -412.28464782 energy(sigma->0) = -412.28588905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.5930784E-01 (-0.1478905E-03)
number of electron 674.0000010 magnetization 0.0960683
augmentation part 200.2434052 magnetization 0.1114012
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.197511 electrons x Angstroem
Tr[quadrupol] -14401.600747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001141 eV
added-field ion interaction -9.323742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15702E-01 rms(broyden)= 0.15701E-01
rms(prec ) = 0.16764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
18.2478 7.9240 2.5421 2.4310 1.4151 1.4151 1.5871 1.5871 1.0640 1.0640
0.9719 0.9719 0.8907 0.8907 0.6296 0.6296 0.4974 0.4974 0.6179 0.4609
0.4609 0.4675 0.4675 0.3970 0.1284 0.3415 0.3300 0.1692 0.1745 0.1745
0.1953 0.2012 0.2917 0.2917 0.2910 0.2290 0.2675 0.2605 0.2562 0.2405
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.32741992
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403273.82603874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76548494
PAW double counting = 63213.49465148 -61591.98129158
entropy T*S EENTRO = -0.00183817
eigenvalues EBANDS = -2496.92913444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34581750 eV
energy without entropy = -412.34397933 energy(sigma->0) = -412.34520478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.5567232E-01 (-0.1811988E-03)
number of electron 674.0000010 magnetization 0.0882956
augmentation part 200.2442362 magnetization 0.0776588
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.193702 electrons x Angstroem
Tr[quadrupol] -14401.048964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction -13.189440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16947E-01 rms(broyden)= 0.16946E-01
rms(prec ) = 0.22431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
18.2099 9.8349 2.4921 2.4921 1.4550 1.4550 1.6825 1.6825 1.0455 1.0455
0.9709 0.9709 0.9190 0.9190 0.7370 0.6366 0.6366 0.4981 0.4981 0.5628
0.4714 0.4714 0.4708 0.4472 0.3834 0.1284 0.3355 0.1691 0.1739 0.1739
0.3214 0.1961 0.2011 0.2913 0.2913 0.2833 0.2285 0.2603 0.2553 0.2553
0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.46176594
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403268.71044409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70697239
PAW double counting = 63214.51792081 -61593.01859341
entropy T*S EENTRO = -0.00195987
eigenvalues EBANDS = -2498.16208068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40148982 eV
energy without entropy = -412.39952995 energy(sigma->0) = -412.40083653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.3851921E-01 (-0.8365465E-04)
number of electron 674.0000010 magnetization 0.1824229
augmentation part 200.2448416 magnetization 0.1674972
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.193599 electrons x Angstroem
Tr[quadrupol] -14400.845691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction -14.337690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18284E-01 rms(broyden)= 0.18284E-01
rms(prec ) = 0.25238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
17.9421 10.9439 2.4738 2.4738 1.4582 1.4582 1.7524 1.7524 1.0428 1.0428
1.2946 0.9433 0.9433 0.8466 0.8466 0.6540 0.6540 0.4963 0.4963 0.6078
0.4685 0.4685 0.4702 0.4643 0.4643 0.1264 0.3582 0.3382 0.1686 0.1737
0.1737 0.1961 0.2011 0.3062 0.2915 0.2915 0.2795 0.2270 0.2591 0.2517
0.2486 0.2394 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.31351696
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403266.50184859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66871675
PAW double counting = 63216.03134092 -61594.54186285
entropy T*S EENTRO = -0.00198409
eigenvalues EBANDS = -2499.21281720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44000903 eV
energy without entropy = -412.43802494 energy(sigma->0) = -412.43934767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.3029605E-01 (-0.7336276E-04)
number of electron 674.0000010 magnetization 0.2103865
augmentation part 200.2434727 magnetization 0.1712086
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.200223 electrons x Angstroem
Tr[quadrupol] -14400.847928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001173 eV
added-field ion interaction -14.230882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16994E-01 rms(broyden)= 0.16993E-01
rms(prec ) = 0.23408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
17.6779 11.4090 2.6200 2.6200 2.1269 1.4550 1.4550 1.6818 1.6818 1.0452
1.0452 0.9518 0.9518 0.8155 0.8155 0.6569 0.6569 0.6515 0.4994 0.4994
0.5833 0.4715 0.4715 0.4795 0.4795 0.1280 0.3811 0.3495 0.1686 0.1737
0.1737 0.3232 0.1961 0.2012 0.3052 0.2946 0.2946 0.2769 0.2269 0.2595
0.2529 0.2394 0.2394 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42024910
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403267.01313760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64717571
PAW double counting = 63220.21567486 -61598.74225814
entropy T*S EENTRO = -0.00199220
eigenvalues EBANDS = -2498.80094589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47030508 eV
energy without entropy = -412.46831287 energy(sigma->0) = -412.46964101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.1253161E-01 (-0.3180883E-04)
number of electron 674.0000010 magnetization 0.1609641
augmentation part 200.2419957 magnetization 0.1122810
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.215113 electrons x Angstroem
Tr[quadrupol] -14401.116839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001354 eV
added-field ion interaction -13.363738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11826E-01 rms(broyden)= 0.11826E-01
rms(prec ) = 0.14683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
14.1084 10.6245 2.6319 2.6319 1.6701 1.6701 1.6303 1.6303 0.7254 0.7254
0.9185 0.9185 0.7553 0.7553 0.7511 0.5116 0.5116 0.6091 0.4950 0.4950
0.4791 0.4791 0.1100 0.4104 0.1697 0.1737 0.1737 0.3408 0.3408 0.1959
0.3077 0.3077 0.2913 0.2741 0.2259 0.2666 0.2555 0.2474 0.2383 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28721157
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403271.30316869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64966408
PAW double counting = 63221.93228156 -61600.46882148
entropy T*S EENTRO = -0.00199019
eigenvalues EBANDS = -2495.38294261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48283668 eV
energy without entropy = -412.48084650 energy(sigma->0) = -412.48217329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9847
total energy-change (2. order) :-0.2476809E-02 (-0.1118650E-04)
number of electron 674.0000010 magnetization 0.0457056
augmentation part 200.2423492 magnetization 0.0079928
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.226035 electrons x Angstroem
Tr[quadrupol] -14401.326541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001495 eV
added-field ion interaction -13.367855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70484E-02 rms(broyden)= 0.70481E-02
rms(prec ) = 0.77903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
15.0053 10.3277 2.7409 2.5853 1.8018 1.8018 1.8471 1.4224 0.6965 0.6965
0.9025 0.9025 0.8924 0.8924 0.8969 0.6847 0.5006 0.5006 0.5643 0.5105
0.5105 0.4596 0.4186 0.4186 0.1080 0.3487 0.1698 0.1737 0.1737 0.1959
0.3215 0.3037 0.3037 0.2890 0.2262 0.2724 0.2644 0.2557 0.2467 0.2377
0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28295352
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403274.88316230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65585940
PAW double counting = 63220.78795739 -61599.32566688
entropy T*S EENTRO = -0.00198790
eigenvalues EBANDS = -2491.80619581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48531349 eV
energy without entropy = -412.48332560 energy(sigma->0) = -412.48465086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) :-0.4774077E-02 (-0.9875717E-05)
number of electron 674.0000010 magnetization 0.0342863
augmentation part 200.2432791 magnetization 0.0218889
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.231139 electrons x Angstroem
Tr[quadrupol] -14401.384150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001563 eV
added-field ion interaction -13.669707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57625E-02 rms(broyden)= 0.57623E-02
rms(prec ) = 0.74939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
15.3329 10.4660 2.8289 2.5874 2.1587 1.8093 1.8093 1.2318 1.2318 0.7157
0.7157 0.9360 0.9360 0.8881 0.6780 0.6780 0.6598 0.4755 0.4755 0.5512
0.5512 0.4906 0.4906 0.0904 0.4256 0.3858 0.3488 0.1698 0.1748 0.1724
0.1959 0.3119 0.3016 0.3016 0.2225 0.2859 0.2738 0.2614 0.2570 0.2464
0.2363 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.98103407
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403275.96457988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65209028
PAW double counting = 63219.45343972 -61597.98732188
entropy T*S EENTRO = -0.00201109
eigenvalues EBANDS = -2490.42766788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49008757 eV
energy without entropy = -412.48807648 energy(sigma->0) = -412.48941721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8511
total energy-change (2. order) :-0.4241185E-02 (-0.6893365E-05)
number of electron 674.0000010 magnetization 0.0641702
augmentation part 200.2429765 magnetization 0.0552010
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.235145 electrons x Angstroem
Tr[quadrupol] -14401.424844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001618 eV
added-field ion interaction -13.906608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43522E-02 rms(broyden)= 0.43520E-02
rms(prec ) = 0.58397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
15.3142 10.5836 3.1887 2.5742 2.2849 1.8212 1.8212 1.3498 1.3498 0.6930
0.6930 0.9426 0.9426 0.9585 0.7614 0.7614 0.5050 0.5050 0.6302 0.5138
0.5138 0.5575 0.4592 0.4592 0.0997 0.4066 0.3542 0.1698 0.1741 0.1741
0.1959 0.3119 0.3062 0.3062 0.2218 0.2947 0.2812 0.2685 0.2685 0.2582
0.2464 0.2359 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.74407758
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403276.88064898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64964342
PAW double counting = 63219.56222902 -61598.09429078
entropy T*S EENTRO = -0.00200820
eigenvalues EBANDS = -2489.27825990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49432875 eV
energy without entropy = -412.49232056 energy(sigma->0) = -412.49365935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8494
total energy-change (2. order) :-0.2627520E-02 (-0.5969345E-05)
number of electron 674.0000010 magnetization 0.0239404
augmentation part 200.2420066 magnetization 0.0097741
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.240265 electrons x Angstroem
Tr[quadrupol] -14401.526435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001689 eV
added-field ion interaction -13.492568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40021E-02 rms(broyden)= 0.40019E-02
rms(prec ) = 0.43652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
15.5342 10.7198 3.7227 2.5791 2.2922 1.8340 1.8340 1.4614 1.4614 0.7248
0.7248 0.9977 0.9447 0.9447 0.7440 0.7440 0.6523 0.6523 0.5683 0.5683
0.4754 0.4754 0.4940 0.4940 0.1081 0.4033 0.3633 0.1699 0.1741 0.1741
0.3366 0.1964 0.2155 0.3098 0.2968 0.2968 0.2813 0.2813 0.2349 0.2392
0.2463 0.2576 0.2713 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.15804664
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403278.38156439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65072568
PAW double counting = 63219.85531981 -61598.38610189
entropy T*S EENTRO = -0.00200147
eigenvalues EBANDS = -2488.19630975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49695627 eV
energy without entropy = -412.49495481 energy(sigma->0) = -412.49628912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8112
total energy-change (2. order) :-0.1609614E-02 (-0.4623762E-05)
number of electron 674.0000010 magnetization -0.0399434
augmentation part 200.2418015 magnetization -0.0453976
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.245851 electrons x Angstroem
Tr[quadrupol] -14401.643156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001768 eV
added-field ion interaction -13.072715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22006E-02 rms(broyden)= 0.22003E-02
rms(prec ) = 0.24170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
9.7170 7.2075 4.1154 2.4339 2.0855 1.5494 1.3391 1.3391 1.0392 1.0392
0.7502 0.7502 0.8692 0.8692 0.6892 0.6892 0.6023 0.6023 0.4588 0.4588
0.4625 0.4625 0.1140 0.4109 0.3610 0.3610 0.1702 0.1804 0.1933 0.1933
0.3098 0.2229 0.2880 0.2804 0.2804 0.2718 0.2718 0.2536 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.57782006
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403280.00612791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65142080
PAW double counting = 63218.75853398 -61597.28787835
entropy T*S EENTRO = -0.00201001
eigenvalues EBANDS = -2486.99525354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49856589 eV
energy without entropy = -412.49655588 energy(sigma->0) = -412.49789588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7335
total energy-change (2. order) :-0.4120553E-03 (-0.2715511E-05)
number of electron 674.0000010 magnetization -0.0451040
augmentation part 200.2426140 magnetization -0.0363993
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.248164 electrons x Angstroem
Tr[quadrupol] -14401.453430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001802 eV
added-field ion interaction -17.638292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21525E-02 rms(broyden)= 0.21522E-02
rms(prec ) = 0.22654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
10.2891 6.5960 4.5085 2.4438 2.2415 1.6593 1.3279 1.3279 1.0677 1.0677
0.7603 0.7603 0.9059 0.9059 0.6841 0.6841 0.5938 0.5938 0.4709 0.4709
0.4528 0.4337 0.4337 0.1148 0.3693 0.3693 0.1704 0.1789 0.1920 0.1920
0.3247 0.2252 0.2451 0.2451 0.2470 0.2640 0.2640 0.2870 0.2870 0.2796
0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.01220977
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403280.47364956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65042347
PAW double counting = 63217.69449631 -61596.22267764
entropy T*S EENTRO = -0.00200100
eigenvalues EBANDS = -2481.96270837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49897794 eV
energy without entropy = -412.49697694 energy(sigma->0) = -412.49831094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6821
total energy-change (2. order) :-0.6554216E-03 (-0.1116571E-05)
number of electron 674.0000010 magnetization -0.0310289
augmentation part 200.2427124 magnetization -0.0210249
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.249848 electrons x Angstroem
Tr[quadrupol] -14401.356087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -19.994357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19665E-02 rms(broyden)= 0.19662E-02
rms(prec ) = 0.20408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
10.3142 7.7396 4.5113 2.6621 2.2503 1.8188 1.3026 1.3026 1.3921 1.0684
0.7804 0.7804 0.8782 0.8782 0.6511 0.6511 0.6964 0.5880 0.5880 0.4592
0.4592 0.4504 0.4504 0.3947 0.1149 0.3661 0.3446 0.1697 0.1793 0.1890
0.1890 0.2028 0.3068 0.2277 0.2785 0.2785 0.2886 0.2797 0.2720 0.2504
0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.65612053
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403280.82516099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64998271
PAW double counting = 63217.26338365 -61595.79039037
entropy T*S EENTRO = -0.00199035
eigenvalues EBANDS = -2479.25650762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49963336 eV
energy without entropy = -412.49764301 energy(sigma->0) = -412.49896991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6806
total energy-change (2. order) :-0.4632247E-03 (-0.8004140E-06)
number of electron 674.0000010 magnetization -0.0152071
augmentation part 200.2426856 magnetization -0.0076587
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.248226 electrons x Angstroem
Tr[quadrupol] -14401.956736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001803 eV
added-field ion interaction -8.014710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18705E-02 rms(broyden)= 0.18702E-02
rms(prec ) = 0.22907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
9.8784 9.8784 4.4466 2.8233 2.2172 1.7645 1.2176 1.2176 1.3333 1.3333
0.7686 0.7686 0.9229 0.9229 0.8129 0.6550 0.6550 0.5832 0.5832 0.4271
0.4271 0.5039 0.4927 0.4927 0.0744 0.3965 0.3765 0.3388 0.1696 0.1719
0.1904 0.1976 0.1976 0.2073 0.2982 0.2751 0.2751 0.2871 0.2766 0.2766
0.2396 0.2465 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63579105
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403280.84922663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64935320
PAW double counting = 63217.38055704 -61595.90811955
entropy T*S EENTRO = -0.00198964
eigenvalues EBANDS = -2491.21139112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50009659 eV
energy without entropy = -412.49810694 energy(sigma->0) = -412.49943337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5884
total energy-change (2. order) :-0.1840296E-03 (-0.3683398E-06)
number of electron 674.0000010 magnetization -0.0140037
augmentation part 200.2425218 magnetization -0.0097309
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.247813 electrons x Angstroem
Tr[quadrupol] -14402.226188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001797 eV
added-field ion interaction -2.825726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16165E-02 rms(broyden)= 0.16161E-02
rms(prec ) = 0.21462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
9.9523 9.4481 5.0370 2.8178 2.2476 1.7964 1.2894 1.2894 1.4482 1.4482
0.7690 0.7690 0.9212 0.9212 0.9105 0.6187 0.6187 0.6644 0.6644 0.5712
0.4121 0.4121 0.5039 0.5039 0.0831 0.3823 0.3623 0.3623 0.3384 0.1711
0.1753 0.1905 0.2023 0.2023 0.2091 0.2848 0.2848 0.2897 0.2897 0.2707
0.2676 0.2407 0.2487 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82478143
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403280.99905970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64940527
PAW double counting = 63217.40878861 -61595.93625196
entropy T*S EENTRO = -0.00199551
eigenvalues EBANDS = -2496.25087785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50028062 eV
energy without entropy = -412.49828511 energy(sigma->0) = -412.49961545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4402
total energy-change (2. order) :-0.7164599E-04 (-0.1480667E-06)
number of electron 674.0000010 magnetization -0.0078631
augmentation part 200.2425869 magnetization -0.0038171
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.248853 electrons x Angstroem
Tr[quadrupol] -14402.352115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001812 eV
added-field ion interaction -0.610133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69268E-03 rms(broyden)= 0.69176E-03
rms(prec ) = 0.71192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
9.9919 9.9919 3.6641 2.0505 2.0505 1.7213 1.3200 1.3200 0.9775 0.9775
0.7595 0.7595 0.7956 0.7956 0.6372 0.6372 0.5869 0.5869 0.5496 0.5496
0.0563 0.3931 0.3931 0.3955 0.3955 0.3472 0.1710 0.1767 0.3184 0.1949
0.1949 0.2114 0.2589 0.2589 0.2870 0.2870 0.2715 0.2528 0.2508 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04035927
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403281.19441829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64933631
PAW double counting = 63217.27072787 -61595.79849674
entropy T*S EENTRO = -0.00199671
eigenvalues EBANDS = -2498.27079306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50035226 eV
energy without entropy = -412.49835555 energy(sigma->0) = -412.49968669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) :-0.1211875E-03 (-0.2304590E-06)
number of electron 674.0000010 magnetization -0.0121399
augmentation part 200.2427015 magnetization -0.0098801
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.249463 electrons x Angstroem
Tr[quadrupol] -14402.388174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001821 eV
added-field ion interaction 0.132676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83205E-03 rms(broyden)= 0.83130E-03
rms(prec ) = 0.12099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
10.0695 10.0695 3.6564 2.1059 2.1059 1.7810 1.3293 1.3293 0.9791 0.9791
0.7179 0.7179 0.8092 0.8092 0.8004 0.8004 0.6487 0.5810 0.5810 0.0539
0.5047 0.3889 0.3889 0.4081 0.3614 0.3614 0.3534 0.1713 0.1768 0.1941
0.1941 0.2066 0.3158 0.2606 0.2606 0.2866 0.2866 0.2733 0.2389 0.2511
0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78315853
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403281.11286286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64869219
PAW double counting = 63217.23618838 -61595.76440071
entropy T*S EENTRO = -0.00199719
eigenvalues EBANDS = -2499.09418087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50047345 eV
energy without entropy = -412.49847626 energy(sigma->0) = -412.49980772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3100
total energy-change (2. order) :-0.1637675E-04 (-0.5009807E-07)
number of electron 674.0000010 magnetization -0.0103063
augmentation part 200.2427303 magnetization -0.0072985
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.249802 electrons x Angstroem
Tr[quadrupol] -14402.392106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction 0.132856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78288E-03 rms(broyden)= 0.78213E-03
rms(prec ) = 0.10745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
10.2017 10.2017 3.7364 2.3447 2.0670 1.6883 1.3518 1.3518 1.3298 0.9532
0.9532 0.7203 0.7203 0.8151 0.8151 0.8005 0.6525 0.0486 0.5649 0.5649
0.5100 0.5100 0.4012 0.4012 0.3547 0.3547 0.3611 0.3435 0.1707 0.1770
0.1937 0.1937 0.2035 0.3159 0.2650 0.2650 0.2889 0.2820 0.2733 0.2387
0.2506 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78333391
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403281.15057106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64855535
PAW double counting = 63217.10771826 -61595.63583833
entropy T*S EENTRO = -0.00199745
eigenvalues EBANDS = -2499.05661959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50048983 eV
energy without entropy = -412.49849238 energy(sigma->0) = -412.49982401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3211
total energy-change (2. order) :-0.4823807E-05 (-0.3407703E-07)
number of electron 674.0000010 magnetization -0.0103063
augmentation part 200.2427303 magnetization -0.0072985
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.250291 electrons x Angstroem
Tr[quadrupol] -14402.396522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction 0.133116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78358699
Ewald energy TEWEN = 353334.85429577
-Hartree energ DENC = -403281.19869634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64851436
PAW double counting = 63217.07922983 -61595.60737939
entropy T*S EENTRO = -0.00199860
eigenvalues EBANDS = -2499.00868059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50049465 eV
energy without entropy = -412.49849605 energy(sigma->0) = -412.49982845
--------------------------------------------------------------------------------------------------------
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 -73.7924 2 -73.7809 3 -73.7873 4 -73.7944 5 -73.7936
6 -73.7956 7 -73.7921 8 -73.7967 9 -73.7984 10 -73.7826
11 -73.7904 12 -73.7794 13 -73.7944 14 -73.7875 15 -73.7976
16 -73.7883 17 -74.3033 18 -74.3184 19 -74.2996 20 -74.3062
21 -74.2991 22 -74.3153 23 -74.3052 24 -74.3239 25 -74.3076
26 -74.3034 27 -74.3077 28 -74.3020 29 -74.3172 30 -74.3088
31 -74.3094 32 -74.3165 33 -74.3264 34 -74.3018 35 -74.3330
36 -74.3077 37 -74.2995 38 -74.2938 39 -74.3044 40 -74.3047
41 -74.3101 42 -74.3089 43 -74.3108 44 -74.3071 45 -74.3030
46 -74.3083 47 -74.3304 48 -74.2972 49 -73.8051 50 -73.7723
51 -73.8211 52 -73.7951 53 -73.8359 54 -73.7691 55 -73.8085
56 -73.7965 57 -73.7904 58 -73.7936 59 -73.7896 60 -73.8110
61 -73.8024 62 -73.8235 63 -73.7758 64 -73.7930 65 -38.2140
66 -40.4515 67 -40.0385 68 -40.4479 69 -75.3876 70 -76.1471
71 -77.8831 72 -77.4080 73 -95.2115
E-fermi : -0.1403 XC(G=0): -5.1502 alpha+bet : -5.3836
Fermi energy: -0.1402873655
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2482 1.00000
2 -23.0371 1.00000
3 -20.9597 1.00000
4 -19.5116 1.00000
5 -10.8131 1.00000
6 -9.7402 1.00000
7 -9.3627 1.00000
8 -9.1436 1.00000
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11 -7.9023 1.00000
12 -7.9011 1.00000
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320 -0.2712 1.00067
321 -0.2697 1.00078
322 -0.1649 0.86580
323 -0.1550 0.73696
324 -0.1103 0.08043
325 -0.1093 0.07104
326 -0.1038 0.03004
327 -0.1017 0.01767
328 -0.0991 0.00401
329 -0.0968 -0.00588
330 -0.0950 -0.01222
331 -0.0935 -0.01700
332 -0.0925 -0.01977
333 -0.0837 -0.03393
334 -0.0819 -0.03493
335 -0.0769 -0.03518
336 -0.0389 -0.00732
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341 0.1233 -0.00000
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344 0.1399 -0.00000
345 0.1421 -0.00000
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350 0.1650 -0.00000
351 0.1688 -0.00000
352 0.1720 -0.00000
353 0.2371 -0.00000
354 0.4454 -0.00000
355 0.4476 -0.00000
356 0.4484 -0.00000
357 0.4728 -0.00000
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360 0.5175 -0.00000
361 0.8018 -0.00000
362 0.8154 -0.00000
363 0.8422 -0.00000
364 1.4843 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) -37.75931
E6 (eV) : -19.9751
E8 (eV) : -17.7842
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388926.26195388068.68139************ -556.87966 -187.13448 -23.48540
Hartree399152.10352398543.40457************ -320.56455 -169.67539 46.85510
E(xc) -2991.84435 -2992.53340 -3010.62953 -0.82520 -0.16837 -0.22067
Local ************************805890.10838 850.44995 358.68933 -40.23674
n-local 308.28556 305.46749 239.40722 -2.60781 2.84148 -0.65156
augment 3336.57775 3336.73358 3451.54573 0.80346 -0.81361 0.39089
Kinetic 9862.94574 9862.32321 10186.53023 24.18182 -6.59856 14.66743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71190 -39.60960 -26.69167 0.01338 0.00103 -0.01390
-------------------------------------------------------------------------------------
Total -52.49056 -62.67795 9.86428 -5.42861 -2.85857 -2.69485
in kB -27.19310 -32.47075 5.11026 -2.81233 -1.48090 -1.39609
external pressure = -18.18 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.593E+00 0.347E+00 0.287E+04 0.581E+00 -.308E+00 -.287E+04 0.151E-01 -.420E-01 -.101E+01 0.965E-03 0.415E-03 -.166E-01
0.225E+00 -.882E+00 0.287E+04 -.211E+00 0.878E+00 -.287E+04 -.719E-02 -.492E-03 -.987E+00 -.484E-03 0.873E-03 -.156E-01
0.221E+00 -.354E+00 0.287E+04 -.195E+00 0.367E+00 -.287E+04 -.267E-01 -.183E-01 -.104E+01 -.192E-02 0.187E-03 -.152E-01
0.105E+01 -.176E+01 0.287E+04 -.104E+01 0.176E+01 -.287E+04 -.915E-02 -.309E-02 -.103E+01 -.256E-02 0.486E-03 -.147E-01
0.487E+00 0.177E+01 0.287E+04 -.502E+00 -.174E+01 -.287E+04 0.205E-01 -.261E-01 -.105E+01 0.609E-03 -.907E-03 -.166E-01
0.396E+00 0.869E+00 0.287E+04 -.391E+00 -.854E+00 -.287E+04 -.676E-02 -.134E-01 -.110E+01 -.107E-02 -.207E-02 -.154E-01
-.614E+00 0.226E+01 0.287E+04 0.619E+00 -.223E+01 -.287E+04 -.544E-02 -.382E-01 -.106E+01 -.499E-03 -.209E-02 -.157E-01
0.114E+01 -.180E-01 0.287E+04 -.113E+01 0.204E-02 -.287E+04 -.985E-02 0.183E-01 -.105E+01 -.113E-02 -.411E-03 -.159E-01
-.272E+00 -.193E+01 0.287E+04 0.262E+00 0.193E+01 -.287E+04 0.118E-01 -.435E-02 -.102E+01 0.331E-03 0.527E-04 -.145E-01
-.179E+00 -.714E+00 0.287E+04 0.150E+00 0.738E+00 -.287E+04 0.303E-01 -.272E-01 -.102E+01 0.250E-02 0.155E-02 -.156E-01
-.123E+01 -.105E+01 0.287E+04 0.121E+01 0.104E+01 -.287E+04 0.228E-01 0.471E-02 -.991E+00 0.272E-02 0.770E-03 -.157E-01
0.411E+00 -.102E+01 0.288E+04 -.415E+00 0.105E+01 -.288E+04 0.755E-02 -.374E-01 -.104E+01 -.155E-02 0.127E-02 -.144E-01
-.115E+01 0.764E+00 0.287E+04 0.115E+01 -.782E+00 -.287E+04 -.107E-03 0.225E-01 -.106E+01 0.122E-02 -.164E-02 -.148E-01
-.501E+00 0.143E+01 0.287E+04 0.510E+00 -.141E+01 -.287E+04 -.123E-01 -.155E-01 -.104E+01 -.643E-03 -.517E-04 -.147E-01
-.422E+00 0.533E+00 0.287E+04 0.425E+00 -.544E+00 -.287E+04 -.626E-03 0.126E-01 -.995E+00 0.972E-03 0.196E-03 -.157E-01
0.717E+00 0.981E+00 0.287E+04 -.722E+00 -.969E+00 -.287E+04 0.927E-02 -.134E-01 -.104E+01 0.537E-03 0.137E-02 -.156E-01
0.317E+00 -.207E+01 0.106E+04 -.327E+00 0.209E+01 -.106E+04 0.103E-01 -.190E-01 -.364E+00 0.282E-02 0.182E-02 -.543E-01
-.188E+01 0.311E+00 0.107E+04 0.188E+01 -.268E+00 -.107E+04 -.946E-02 -.405E-01 -.426E+00 -.101E-02 -.121E-02 -.537E-01
-.244E+01 -.293E+01 0.107E+04 0.246E+01 0.295E+01 -.107E+04 -.203E-01 -.250E-01 -.368E+00 -.216E-02 0.653E-03 -.525E-01
0.310E+01 0.664E+00 0.107E+04 -.309E+01 -.627E+00 -.107E+04 0.580E-02 -.337E-01 -.313E+00 0.259E-02 0.122E-02 -.543E-01
-.221E-01 0.116E+01 0.106E+04 0.253E-01 -.117E+01 -.106E+04 -.871E-02 0.590E-02 -.372E+00 0.126E-02 0.964E-03 -.536E-01
0.274E+01 0.396E+01 0.106E+04 -.267E+01 -.396E+01 -.106E+04 -.697E-01 -.427E-02 -.432E+00 0.835E-03 0.335E-03 -.539E-01
0.196E+00 -.175E+01 0.106E+04 -.164E+00 0.176E+01 -.106E+04 -.335E-01 -.177E-01 -.352E+00 -.219E-02 -.682E-03 -.529E-01
0.670E+00 0.239E+01 0.106E+04 -.600E+00 -.237E+01 -.106E+04 -.643E-01 -.319E-02 -.448E+00 -.117E-02 -.254E-02 -.542E-01
-.326E+01 0.142E+00 0.108E+04 0.325E+01 -.101E+00 -.108E+04 0.139E-01 -.242E-01 -.385E+00 -.217E-02 -.712E-03 -.520E-01
-.505E+00 -.552E+01 0.107E+04 0.502E+00 0.551E+01 -.107E+04 0.130E-01 0.134E-01 -.333E+00 -.244E-02 0.428E-03 -.522E-01
0.205E+01 0.816E+00 0.108E+04 -.205E+01 -.824E+00 -.108E+04 -.284E-02 0.195E-01 -.298E+00 0.593E-03 0.177E-02 -.529E-01
0.242E+01 -.454E+01 0.107E+04 -.244E+01 0.453E+01 -.107E+04 0.185E-01 0.562E-02 -.343E+00 0.177E-02 0.157E-02 -.541E-01
-.277E+01 0.374E+01 0.106E+04 0.274E+01 -.374E+01 -.106E+04 0.280E-01 0.788E-02 -.400E+00 -.116E-02 -.282E-02 -.534E-01
-.102E+00 0.505E+00 0.106E+04 0.698E-01 -.527E+00 -.106E+04 0.379E-01 0.238E-01 -.417E+00 0.255E-02 0.362E-03 -.539E-01
-.188E+00 0.550E+01 0.106E+04 0.140E+00 -.551E+01 -.106E+04 0.399E-01 0.402E-02 -.409E+00 0.151E-02 0.552E-05 -.531E-01
-.186E-01 -.240E+01 0.105E+04 0.179E-01 0.231E+01 -.105E+04 0.675E-02 0.773E-01 -.488E+00 -.161E-02 -.116E-02 -.537E-01
0.101E+02 0.170E+02 -.751E+03 -.101E+02 -.170E+02 0.751E+03 -.862E-01 -.127E-01 0.187E+00 0.167E-02 0.103E-02 -.546E-01
0.138E+02 -.511E+01 -.734E+03 -.138E+02 0.509E+01 0.734E+03 0.418E-01 0.182E-01 0.368E+00 0.244E-02 0.173E-02 -.553E-01
0.818E+01 0.899E+01 -.768E+03 -.820E+01 -.899E+01 0.768E+03 0.513E-01 0.416E-02 0.378E+00 0.581E-03 -.752E-03 -.537E-01
0.213E+01 -.431E+01 -.766E+03 -.216E+01 0.428E+01 0.766E+03 0.233E-01 0.343E-01 0.411E+00 0.789E-03 0.637E-03 -.531E-01
0.258E+01 0.135E+02 -.780E+03 -.257E+01 -.135E+02 0.780E+03 -.124E-01 0.205E-01 0.353E+00 0.201E-02 0.530E-03 -.543E-01
-.417E+01 -.566E+01 -.783E+03 0.417E+01 0.566E+01 0.782E+03 0.352E-02 0.105E-01 0.400E+00 -.771E-03 0.104E-02 -.525E-01
0.223E+01 0.581E+01 -.783E+03 -.222E+01 -.583E+01 0.783E+03 0.360E-04 0.207E-01 0.382E+00 -.608E-03 -.950E-03 -.531E-01
0.691E+01 -.565E+01 -.774E+03 -.690E+01 0.572E+01 0.774E+03 -.227E-01 -.775E-01 0.410E+00 0.272E-02 0.180E-02 -.545E-01
-.151E+02 -.759E+01 -.746E+03 0.151E+02 0.755E+01 0.745E+03 -.241E-01 0.408E-01 0.337E+00 -.296E-02 0.190E-03 -.530E-01
-.765E+01 0.136E+02 -.742E+03 0.773E+01 -.137E+02 0.742E+03 -.103E+00 0.445E-01 0.430E+00 -.462E-03 -.546E-03 -.549E-01
-.167E+01 -.791E+01 -.718E+03 0.166E+01 0.790E+01 0.718E+03 0.150E-01 -.175E-01 0.303E+00 -.274E-03 0.969E-03 -.548E-01
-.916E+01 0.524E+01 -.770E+03 0.916E+01 -.533E+01 0.770E+03 -.160E-01 0.115E+00 0.400E+00 -.181E-02 -.237E-02 -.538E-01
-.655E+01 -.152E+02 -.754E+03 0.654E+01 0.153E+02 0.754E+03 0.230E-01 -.129E+00 0.464E+00 -.210E-02 -.344E-03 -.533E-01
-.186E+01 -.919E+00 -.788E+03 0.184E+01 0.935E+00 0.788E+03 0.190E-01 -.181E-01 0.354E+00 -.147E-02 -.232E-02 -.541E-01
0.398E+01 -.179E+02 -.770E+03 -.399E+01 0.178E+02 0.770E+03 0.596E-02 0.446E-01 0.254E+00 0.142E-03 0.372E-03 -.550E-01
-.287E+01 0.629E+01 -.784E+03 0.288E+01 -.629E+01 0.784E+03 -.145E-01 -.649E-03 0.353E+00 0.647E-04 -.111E-02 -.550E-01
0.988E+01 0.566E+02 -.242E+04 -.100E+02 -.572E+02 0.242E+04 0.166E+00 0.585E+00 0.174E+01 0.508E-03 0.822E-03 -.183E-01
0.237E+02 0.569E+02 -.261E+04 -.237E+02 -.571E+02 0.261E+04 0.334E-01 0.243E+00 0.918E+00 0.102E-03 -.807E-03 -.163E-01
0.646E+02 0.538E+02 -.251E+04 -.652E+02 -.546E+02 0.251E+04 0.610E+00 0.801E+00 0.222E+01 0.530E-03 0.358E-03 -.170E-01
-.109E+02 0.629E+02 -.258E+04 0.109E+02 -.630E+02 0.258E+04 -.184E-01 0.177E+00 0.796E+00 0.420E-03 -.795E-03 -.177E-01
0.217E+02 -.780E+02 -.246E+04 -.214E+02 0.788E+02 0.246E+04 -.259E+00 -.859E+00 0.212E+01 0.780E-03 0.108E-02 -.184E-01
0.115E+02 -.238E+02 -.262E+04 -.115E+02 0.239E+02 0.262E+04 0.684E-01 -.676E-01 0.843E+00 0.535E-03 0.172E-03 -.175E-01
0.496E+02 -.280E+02 -.257E+04 -.500E+02 0.282E+02 0.257E+04 0.361E+00 -.227E+00 0.117E+01 0.834E-03 0.111E-02 -.169E-01
0.759E+01 0.669E+01 -.264E+04 -.762E+01 -.668E+01 0.264E+04 0.200E-01 -.845E-02 0.932E+00 0.231E-03 0.275E-03 -.162E-01
0.114E+02 0.177E+02 -.264E+04 -.115E+02 -.178E+02 0.264E+04 0.473E-01 0.118E+00 0.925E+00 -.263E-03 -.163E-02 -.159E-01
-.100E+01 0.118E+02 -.262E+04 0.926E+00 -.118E+02 0.262E+04 0.806E-01 0.213E-01 0.949E+00 -.158E-03 -.276E-03 -.155E-01
-.248E+02 0.189E+02 -.263E+04 0.248E+02 -.190E+02 0.263E+04 -.253E-02 0.681E-01 0.887E+00 -.253E-03 -.154E-02 -.170E-01
-.718E+02 0.231E+02 -.252E+04 0.721E+02 -.232E+02 0.252E+04 -.397E+00 0.113E+00 0.768E+00 -.869E-03 0.355E-03 -.172E-01
-.127E+02 -.221E+02 -.263E+04 0.128E+02 0.222E+02 0.263E+04 -.478E-01 -.605E-01 0.924E+00 -.103E-02 -.630E-03 -.159E-01
-.415E+02 -.778E+02 -.247E+04 0.418E+02 0.781E+02 0.247E+04 -.406E+00 -.287E+00 0.680E+00 -.415E-03 0.980E-03 -.182E-01
-.598E+01 -.497E+02 -.262E+04 0.602E+01 0.499E+02 0.262E+04 -.484E-01 -.150E+00 0.913E+00 0.255E-03 -.559E-03 -.173E-01
-.353E+02 -.290E+02 -.261E+04 0.353E+02 0.290E+02 0.261E+04 -.264E-01 -.448E-01 0.934E+00 -.124E-02 0.960E-03 -.154E-01
-.218E+02 0.471E+02 -.259E+03 0.213E+02 -.451E+02 0.259E+03 -.358E+00 0.106E+01 0.615E+00 0.214E-04 -.113E-04 0.136E-02
-.470E+02 -.469E+02 -.236E+03 0.534E+02 0.532E+02 0.223E+03 -.420E+01 -.375E+01 0.852E+01 0.297E-04 0.946E-04 0.107E-02
-.380E+02 0.390E+02 -.311E+03 0.478E+02 -.436E+02 0.314E+03 -.797E+01 0.436E+01 -.259E+01 0.121E-03 -.389E-04 0.146E-02
0.226E+02 -.979E+02 -.326E+03 -.229E+02 0.109E+03 0.329E+03 0.511E+00 -.907E+01 -.229E+01 -.269E-04 0.240E-03 0.152E-02
-.426E+02 -.118E+03 -.170E+04 0.236E+02 0.111E+03 0.172E+04 0.175E+02 0.384E+01 -.283E+02 0.338E-03 0.444E-03 0.790E-02
0.174E+03 -.907E+00 -.181E+04 -.209E+03 -.224E+02 0.179E+04 0.325E+02 0.222E+02 0.178E+02 0.423E-04 0.191E-03 0.855E-02
-.289E+03 0.223E+03 -.159E+04 0.334E+03 -.249E+03 0.157E+04 -.408E+02 0.202E+02 0.137E+02 0.484E-03 -.312E-03 0.974E-02
0.273E+03 -.885E+02 -.164E+04 -.327E+03 0.113E+03 0.164E+04 0.475E+02 -.233E+02 -.237E+01 -.454E-03 0.270E-03 0.103E-01
-.718E+02 0.269E+02 -.175E+04 0.753E+02 -.236E+02 0.177E+04 -.114E+01 -.616E+00 -.106E+02 0.203E-03 -.712E-04 0.105E-01
-----------------------------------------------------------------------------------------------
-.436E+02 -.152E+02 0.686E+01 -.256E-12 -.185E-12 -.523E-11 0.436E+02 0.152E+02 -.468E+01 0.709E-03 0.579E-03 -.218E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00184 6.36670 0.02012 0.003746 -0.002889 -0.004348
9.61837 8.76699 0.01486 0.006022 -0.003545 0.003148
8.23294 6.36742 0.02128 -0.002177 -0.005146 -0.027870
6.84475 8.76757 0.02628 -0.000891 -0.002391 -0.012880
12.38672 3.96495 0.02155 0.005579 -0.000795 -0.009272
11.00416 1.56259 0.03030 -0.002111 -0.000609 -0.003177
9.61839 3.96493 0.02367 -0.000677 -0.004072 -0.016864
2.68950 1.56513 0.02141 0.000324 0.001938 0.006977
15.15963 8.76679 0.02998 0.002980 -0.001959 -0.003574
13.77159 6.36784 0.01677 0.003964 -0.001695 -0.007328
12.38714 8.76602 0.02158 0.003273 -0.001199 0.004004
5.45868 6.36732 0.01668 0.001530 -0.006670 -0.014264
8.23100 1.56205 0.02650 -0.000076 0.002865 -0.001732
6.84722 3.96353 0.02033 -0.003687 -0.000765 -0.008679
5.45987 1.56340 0.02667 0.003005 0.001028 -0.005428
4.07313 3.96383 0.01873 0.004912 0.000343 -0.016678
12.38789 7.16180 2.31771 0.002347 -0.001579 0.002070
11.00483 4.75814 2.31790 -0.009956 0.001565 -0.003733
9.61952 7.16454 2.31427 -0.006524 0.000903 -0.007639
13.77330 4.76038 2.30737 0.014600 0.004850 0.013417
11.00434 9.56105 2.32252 -0.004272 -0.003597 0.008927
4.07918 2.36236 2.32317 0.002465 0.004958 -0.010550
8.23590 9.56678 2.31385 -0.003309 -0.014707 0.020716
12.39416 2.35776 2.32188 0.004589 0.008738 0.002710
8.23336 4.75949 2.31158 -0.003171 0.016219 -0.017685
6.84360 7.16179 2.31156 0.007109 0.002678 -0.001284
5.45979 4.75817 2.30606 -0.003281 0.013683 0.018646
15.15971 7.15994 2.31529 0.006945 -0.003583 0.003390
9.61967 2.35560 2.32081 0.001995 0.002955 -0.001380
13.77283 9.56096 2.32627 0.008112 0.002019 -0.002846
6.84637 2.35967 2.32265 -0.006468 -0.005308 -0.009229
16.54734 9.55700 2.33282 0.004455 -0.008967 0.002796
5.46465 3.15465 4.58046 -0.044940 -0.010471 -0.083771
4.06844 5.55320 4.55348 0.019792 0.005249 -0.006845
2.68434 3.15279 4.57528 0.028829 0.009627 0.006199
12.38480 5.55111 4.57056 -0.000293 0.006279 -0.020364
6.84560 0.75597 4.58806 0.005190 0.005944 -0.020594
11.00242 7.95740 4.58249 0.005054 0.007051 -0.022458
4.07403 0.75992 4.58395 0.001574 0.001070 -0.016833
13.77482 7.96352 4.57669 -0.004379 -0.011420 -0.010225
9.62412 5.55416 4.56555 -0.003226 0.002451 -0.031524
8.24308 3.14998 4.56808 -0.019001 0.024143 0.009029
6.84763 5.55886 4.55163 0.002183 -0.023434 0.014326
11.00922 3.14357 4.57805 -0.017405 0.028291 -0.019164
8.23076 7.97536 4.56081 0.010284 -0.022748 -0.014070
1.30169 0.75685 4.58823 0.002389 -0.005327 -0.022978
5.45995 7.95536 4.58714 -0.003147 -0.006504 -0.021658
9.62023 0.75281 4.59101 -0.007457 0.002915 -0.021964
6.84581 3.93953 6.83460 0.036621 0.020094 0.049640
5.45386 1.54157 6.88804 0.016847 0.032388 -0.008625
4.04705 3.94417 6.84667 0.072731 0.022213 0.014213
8.23210 1.54509 6.88487 -0.000848 0.067388 0.076309
5.45725 6.35652 6.84129 0.021096 -0.033402 -0.024997
15.15462 8.75535 6.89226 0.008299 -0.004071 -0.005576
13.75598 6.36062 6.84205 0.004636 0.003065 0.014272
12.38571 8.75509 6.88800 -0.002390 0.005301 -0.010561
2.68035 1.54692 6.88823 0.004904 -0.000652 -0.014094
12.38073 3.95049 6.88003 0.006167 0.005649 -0.017967
11.00087 1.54847 6.89516 0.002212 0.001754 -0.027034
9.63542 3.94970 6.86132 -0.141997 -0.030677 0.144028
9.61842 8.76050 6.88330 0.000311 -0.003794 -0.019020
8.25168 6.38021 6.81751 -0.067876 0.017811 -0.154543
6.84763 8.76033 6.88707 -0.005877 -0.012042 -0.021254
11.00397 6.35663 6.88220 -0.001623 0.000798 -0.040768
8.32567 3.62451 9.38722 -0.914852 3.101410 0.559173
8.10601 5.35686 8.78537 2.168223 2.492778 -3.891421
5.52919 4.83189 9.54401 1.851910 -0.272218 0.680291
4.70295 6.15038 9.51758 0.215432 1.596816 0.674704
7.73507 5.01323 9.53536 -1.570524 -3.715646 1.102335
4.72446 5.24164 9.27564 -2.162360 -1.084563 -1.352841
8.65940 3.55853 10.86930 4.561872 -5.978194 -4.231947
6.40398 4.73529 11.44815 -6.473645 1.068050 -1.420562
7.65836 4.21680 11.52858 2.353928 2.691359 8.308778
-----------------------------------------------------------------------------------
total drift: -0.000204 0.000260 -0.000315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.2598029163 eV
energy without entropy= -450.2578043153 energy(sigma->0) = -450.25913672
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.200 7.839
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.216 7.799
50 0.375 0.214 7.206 7.794
51 0.366 0.212 7.209 7.788
52 0.375 0.216 7.203 7.794
53 0.365 0.215 7.210 7.790
54 0.375 0.214 7.206 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.218 7.207 7.800
61 0.376 0.216 7.202 7.794
62 0.381 0.223 7.218 7.821
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.704 0.249 0.109 1.062
66 1.288 0.848 0.424 2.559
67 1.208 0.708 0.387 2.303
68 1.220 0.685 0.383 2.288
69 0.152 0.635 0.000 0.787
70 0.146 0.649 0.000 0.795
71 0.156 0.638 0.000 0.795
72 0.156 0.637 0.000 0.792
73 0.517 0.711 0.169 1.397
--------------------------------------------------
tot 29.23 21.37 462.32 512.93
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 -0.01 -0.01
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): 6604.026
User time (sec): 5334.812
System time (sec): 1269.214
Elapsed time (sec): 6609.083
Maximum memory used (kb): 202756.
Average memory used (kb): N/A
Minor page faults: 664932
Major page faults: 8
Voluntary context switches: 3406