iterations/neb1_max2_image05_iter17_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 2024.09.28 06:25:21
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 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 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 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
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 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 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 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.78 25 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 22 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 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 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 55 2.77 44 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 62 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 42 2.76 46 2.76 35 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 62 2.80
51 2.80 43 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.235- 66 2.24 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.331- 71 0.97 66 2.00 73 2.06
66 0.461 0.551 0.303- 69 1.06 65 2.00 62 2.24 49 2.72 60 2.76
67 0.245 0.507 0.331- 70 1.00 68 1.56
68 0.103 0.647 0.330- 70 0.98 67 1.56
69 0.420 0.562 0.337- 66 1.06
70 0.151 0.555 0.316- 68 0.98 67 1.00
71 0.605 0.342 0.363- 65 0.97
72 0.335 0.466 0.392-
73 0.462 0.478 0.386- 65 2.06
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660716670 0.663018310 0.000715740
0.410948660 0.913066910 0.000575560
0.410907960 0.663113330 0.000779780
0.160740040 0.913076170 0.001018560
0.910657800 0.412903530 0.000737980
0.911042280 0.162706860 0.001082370
0.660961860 0.412921480 0.000855730
0.160911850 0.162948720 0.000671470
0.910791720 0.913031940 0.001175720
0.910489610 0.663204600 0.000617120
0.660671990 0.913004420 0.000818190
0.160762830 0.663096120 0.000657100
0.660946300 0.162746110 0.000953180
0.411094730 0.412823580 0.000773470
0.410995630 0.162793650 0.000868710
0.160872200 0.412854170 0.000557190
0.744301010 0.745792990 0.079791050
0.744599330 0.495425350 0.079848490
0.494360780 0.746115500 0.079717900
0.994314750 0.495703090 0.079391500
0.494499220 0.995694030 0.079992770
0.244615410 0.245751230 0.079731410
0.244564900 0.996119980 0.079717600
0.994902170 0.245288170 0.079900200
0.494522420 0.495733940 0.079701630
0.244246520 0.745744510 0.079792480
0.244465090 0.495540230 0.079455590
0.994564270 0.745528390 0.079859430
0.744947600 0.245170820 0.079969350
0.744359590 0.995640690 0.080130250
0.494573330 0.245572750 0.079934190
0.994937890 0.994875320 0.080483220
0.328426000 0.328028490 0.157341060
0.077814340 0.578045600 0.156770050
0.077611080 0.328028440 0.157250530
0.827823900 0.577929700 0.157250590
0.578132460 0.078589620 0.157884390
0.577940660 0.828500560 0.157703090
0.327769030 0.078806830 0.157689270
0.827674070 0.829056760 0.157590230
0.578534240 0.578156800 0.157286140
0.579230240 0.327988200 0.157408890
0.327991560 0.578369100 0.157012550
0.828569370 0.327478700 0.157724010
0.327323450 0.829820380 0.157191440
0.077876760 0.078257830 0.157908580
0.078553810 0.827424950 0.158328130
0.828444600 0.078041780 0.158082460
0.413012740 0.409523490 0.235697000
0.411683280 0.160426210 0.236948770
0.160445170 0.409263740 0.235186360
0.661830250 0.160806260 0.237197620
0.161634140 0.660113770 0.236325950
0.910879620 0.911386410 0.237318920
0.909351820 0.661822580 0.235464270
0.661065310 0.911515980 0.237048870
0.161159600 0.160522400 0.236938910
0.910711490 0.410997870 0.236719290
0.911342010 0.160970060 0.237316460
0.662103100 0.410952740 0.236977920
0.411314480 0.911631570 0.236857080
0.412079890 0.662458300 0.235405480
0.161566520 0.911653900 0.237108370
0.661300290 0.661519780 0.236796040
0.577087410 0.362053430 0.330998770
0.460619620 0.550648250 0.303175400
0.244595810 0.507238530 0.331053670
0.103120530 0.647372520 0.330490910
0.420209490 0.562186580 0.336971530
0.151407020 0.555235270 0.315987500
0.604827830 0.342323270 0.362980370
0.335125670 0.466221850 0.391652990
0.461689090 0.477944040 0.386466630
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66071667 0.66301831 0.00071574
0.41094866 0.91306691 0.00057556
0.41090796 0.66311333 0.00077978
0.16074004 0.91307617 0.00101856
0.91065780 0.41290353 0.00073798
0.91104228 0.16270686 0.00108237
0.66096186 0.41292148 0.00085573
0.16091185 0.16294872 0.00067147
0.91079172 0.91303194 0.00117572
0.91048961 0.66320460 0.00061712
0.66067199 0.91300442 0.00081819
0.16076283 0.66309612 0.00065710
0.66094630 0.16274611 0.00095318
0.41109473 0.41282358 0.00077347
0.41099563 0.16279365 0.00086871
0.16087220 0.41285417 0.00055719
0.74430101 0.74579299 0.07979105
0.74459933 0.49542535 0.07984849
0.49436078 0.74611550 0.07971790
0.99431475 0.49570309 0.07939150
0.49449922 0.99569403 0.07999277
0.24461541 0.24575123 0.07973141
0.24456490 0.99611998 0.07971760
0.99490217 0.24528817 0.07990020
0.49452242 0.49573394 0.07970163
0.24424652 0.74574451 0.07979248
0.24446509 0.49554023 0.07945559
0.99456427 0.74552839 0.07985943
0.74494760 0.24517082 0.07996935
0.74435959 0.99564069 0.08013025
0.49457333 0.24557275 0.07993419
0.99493789 0.99487532 0.08048322
0.32842600 0.32802849 0.15734106
0.07781434 0.57804560 0.15677005
0.07761108 0.32802844 0.15725053
0.82782390 0.57792970 0.15725059
0.57813246 0.07858962 0.15788439
0.57794066 0.82850056 0.15770309
0.32776903 0.07880683 0.15768927
0.82767407 0.82905676 0.15759023
0.57853424 0.57815680 0.15728614
0.57923024 0.32798820 0.15740889
0.32799156 0.57836910 0.15701255
0.82856937 0.32747870 0.15772401
0.32732345 0.82982038 0.15719144
0.07787676 0.07825783 0.15790858
0.07855381 0.82742495 0.15832813
0.82844460 0.07804178 0.15808246
0.41301274 0.40952349 0.23569700
0.41168328 0.16042621 0.23694877
0.16044517 0.40926374 0.23518636
0.66183025 0.16080626 0.23719762
0.16163414 0.66011377 0.23632595
0.91087962 0.91138641 0.23731892
0.90935182 0.66182258 0.23546427
0.66106531 0.91151598 0.23704887
0.16115960 0.16052240 0.23693891
0.91071149 0.41099787 0.23671929
0.91134201 0.16097006 0.23731646
0.66210310 0.41095274 0.23697792
0.41131448 0.91163157 0.23685708
0.41207989 0.66245830 0.23540548
0.16156652 0.91165390 0.23710837
0.66130029 0.66151978 0.23679604
0.57708741 0.36205343 0.33099877
0.46061962 0.55064825 0.30317540
0.24459581 0.50723853 0.33105367
0.10312053 0.64737252 0.33049091
0.42020949 0.56218658 0.33697153
0.15140702 0.55523527 0.31598750
0.60482783 0.34232327 0.36298037
0.33512567 0.46622185 0.39165299
0.46168909 0.47794404 0.38646663
position of ions in cartesian coordinates (Angst):
11.00070706 6.36599434 0.02079397
9.61768607 8.76684504 0.01672141
8.23162991 6.36690668 0.02265449
6.84369975 8.76693395 0.02959163
12.38528055 3.96450821 0.02144010
11.00259076 1.56223581 0.03144546
9.61702644 3.96468056 0.02486102
2.68731132 1.56455804 0.01950782
15.15920165 8.76650927 0.03415750
13.77094707 6.36778301 0.01792882
12.38599695 8.76624504 0.02377039
5.45820076 6.36674143 0.01909034
8.23001952 1.56261267 0.02769218
6.84623214 3.96374057 0.02247117
5.45910526 1.56306913 0.02523812
4.07220984 3.96403428 0.01618771
12.38625540 7.16075843 2.31812249
11.00166260 4.75684446 2.31979126
9.61698118 7.16385502 2.31599730
13.77177183 4.75951119 2.30651460
11.00204190 9.56019232 2.32398294
4.07433571 2.35958934 2.31638980
8.23340662 9.56428210 2.31598859
12.39012216 2.35514326 2.32129356
8.23079585 4.75980740 2.31552462
6.84193312 7.16029295 2.31816403
5.45736172 4.75794748 2.30837656
15.15943205 7.15821786 2.32010909
9.61825061 2.35401652 2.32330253
13.77192286 9.55968018 2.32797707
6.84460449 2.35787566 2.32228105
16.54581633 9.55233145 2.33823170
5.45963504 3.14957744 4.57113736
4.06708602 5.55012578 4.55454814
2.67887512 3.14957696 4.56850724
12.38172364 5.54901296 4.56850898
6.84535364 0.75458109 4.58692240
11.00032023 7.95487816 4.58165520
4.07080372 0.75666663 4.58125370
13.77217255 7.96021853 4.57837635
9.61913332 5.55119347 4.56954180
8.24005293 3.14919059 4.57310798
6.84256885 5.55323188 4.56159335
11.00162625 3.14429861 4.58226298
8.22906894 7.96755046 4.56679053
1.29723005 0.75139539 4.58762518
5.45770616 7.94455065 4.59981412
9.61750209 0.74932098 4.59267681
6.84920304 3.93205463 6.84756644
5.45360539 1.54033807 6.88393337
4.04757204 3.92956064 6.83273111
8.22906632 1.54398713 6.89116307
5.45132838 6.33810629 6.86583895
15.15105428 8.75070965 6.89468712
13.75067135 6.35451349 6.84080507
12.38210656 8.75195372 6.88684152
2.67660792 1.54126164 6.88364692
12.37531188 3.94621095 6.87726643
10.99628598 1.54555987 6.89461566
9.61876564 3.94577763 6.88478025
9.61378515 8.75306357 6.88126956
8.24099185 6.36061738 6.83909708
6.84497857 8.75327797 6.88857014
10.99887057 6.35160615 6.87949620
8.40513445 3.47626913 9.61631276
8.15933362 5.28706913 8.80797674
5.52365992 4.87026913 9.61790773
4.73196344 6.21577072 9.60155820
7.77527274 5.39785483 9.78983584
4.75655272 5.33111157 9.18019915
8.60331655 3.28682929 10.54545539
6.29998145 4.47644599 11.37846417
7.76815864 4.58899703 11.22778790
--------------------------------------------------------------------------------------------------------
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 : 9000
total energy-change (2. order) : 0.4224074E+04 (-0.2538725E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.946981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741388
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404369.17869340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75443028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00089478
eigenvalues EBANDS = 2474.25865413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.07422736 eV
energy without entropy = 4224.07512214 energy(sigma->0) = 4224.07452562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4328470E+04 (-0.3926537E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.946981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741388
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404369.17869340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75443028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00049487
eigenvalues EBANDS = -1854.21161595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.39564281 eV
energy without entropy = -104.39514794 energy(sigma->0) = -104.39547786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3219031E+03 (-0.3015244E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.946981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741388
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404369.17869340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75443028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00596844
eigenvalues EBANDS = -2176.12121054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.29877410 eV
energy without entropy = -426.30474254 energy(sigma->0) = -426.30076358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.8520993E+01 (-0.8412730E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.946981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741388
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404369.17869340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75443028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00930046
eigenvalues EBANDS = -2184.64553602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81976756 eV
energy without entropy = -434.82906802 energy(sigma->0) = -434.82286771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2873066E+00 (-0.2864998E+00)
number of electron 674.0000010 magnetization 69.7807429
augmentation part 188.6784564 magnetization 54.6637292
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.946981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98670E+01 rms(broyden)= 0.98665E+01
rms(prec ) = 0.99361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741388
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404369.17869340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.75443028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00936116
eigenvalues EBANDS = -2184.93290329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10707412 eV
energy without entropy = -435.11643528 energy(sigma->0) = -435.11019451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.5747768E+02 (-0.1154819E+02)
number of electron 674.0000010 magnetization 66.5819952
augmentation part 198.5469243 magnetization 48.0671911
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.187291 electrons x Angstroem
Tr[quadrupol] -14331.485381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001026 eV
added-field ion interaction 1.593748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67915E+01 rms(broyden)= 0.67913E+01
rms(prec ) = 0.70197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24504897
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403631.93315591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.26314440
PAW double counting = 51997.25596859 -50288.42991481
entropy T*S EENTRO = 0.00093647
eigenvalues EBANDS = -2784.76282003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.62939877 eV
energy without entropy = -377.63033524 energy(sigma->0) = -377.62971093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.1592995E+03 (-0.1914546E+02)
number of electron 674.0000010 magnetization 63.9279437
augmentation part 192.9658349 magnetization 50.9109393
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.656138 electrons x Angstroem
Tr[quadrupol] -14351.445327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.206400 eV
added-field ion interaction -46.377165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96682E+01 rms(broyden)= 0.96680E+01
rms(prec ) = 0.11430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
1.3750 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.06876184
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404395.87839761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.61380313
PAW double counting = 56876.29918330 -55211.73337788
entropy T*S EENTRO = 0.01402275
eigenvalues EBANDS = -2074.04426877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.92887969 eV
energy without entropy = -536.94290244 energy(sigma->0) = -536.93355394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.5882420E+02 (-0.9214137E+01)
number of electron 674.0000010 magnetization 62.5150085
augmentation part 199.0135578 magnetization 48.6526966
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.796425 electrons x Angstroem
Tr[quadrupol] -14347.714825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.228778 eV
added-field ion interaction 82.200695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77266E+01 rms(broyden)= 0.77256E+01
rms(prec ) = 0.97505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
1.6101 0.4572 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.62424407
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403935.35352257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93324541
PAW double counting = 59772.79623852 -58141.35565375
entropy T*S EENTRO = -0.01333822
eigenvalues EBANDS = -2574.46728813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.10468111 eV
energy without entropy = -478.09134289 energy(sigma->0) = -478.10023503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) : 0.5687485E+02 (-0.4127183E+01)
number of electron 674.0000010 magnetization 60.3481420
augmentation part 201.0039288 magnetization 50.4255033
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.804070 electrons x Angstroem
Tr[quadrupol] -14336.431164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.095217 eV
added-field ion interaction -58.413186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57142E+01 rms(broyden)= 0.57132E+01
rms(prec ) = 0.79565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
1.9489 0.7330 0.3134 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.14392438
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403744.79563567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52557545
PAW double counting = 60774.82026130 -59154.31295059
entropy T*S EENTRO = 0.01466735
eigenvalues EBANDS = -2558.35706683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.22983107 eV
energy without entropy = -421.24449842 energy(sigma->0) = -421.23472019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) : 0.1436506E+02 (-0.4707115E+01)
number of electron 674.0000010 magnetization 58.0198465
augmentation part 200.4351812 magnetization 41.2222419
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.100525 electrons x Angstroem
Tr[quadrupol] -14351.276750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035433 eV
added-field ion interaction 35.633394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49288E+01 rms(broyden)= 0.49285E+01
rms(prec ) = 0.60665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
2.2134 0.8166 0.3628 0.2619 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.25028790
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404025.29662630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.26869381
PAW double counting = 61568.29091690 -59953.11706904
entropy T*S EENTRO = 0.00665638
eigenvalues EBANDS = -2350.99902539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.86477219 eV
energy without entropy = -406.87142857 energy(sigma->0) = -406.86699098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9611
total energy-change (2. order) : 0.2511760E+02 (-0.7981592E+00)
number of electron 674.0000010 magnetization 57.0900141
augmentation part 200.6087671 magnetization 42.4219202
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.161623 electrons x Angstroem
Tr[quadrupol] -14350.269936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction 3.304223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32945E+01 rms(broyden)= 0.32944E+01
rms(prec ) = 0.38435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
1.9485 0.7975 0.7975 0.2811 0.2811 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95578627
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404070.75276856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93376337
PAW double counting = 62212.04106652 -60601.25227352
entropy T*S EENTRO = 0.01036266
eigenvalues EBANDS = -2246.41450479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.74717451 eV
energy without entropy = -381.75753717 energy(sigma->0) = -381.75062873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.5676584E+01 (-0.5735462E+00)
number of electron 674.0000010 magnetization 55.9624540
augmentation part 200.9564752 magnetization 40.5877115
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.300422 electrons x Angstroem
Tr[quadrupol] -14346.544693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002640 eV
added-field ion interaction 10.623567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26187E+01 rms(broyden)= 0.26186E+01
rms(prec ) = 0.32802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
1.8460 0.8965 0.8965 0.1135 0.3686 0.2706 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.27325347
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403986.24934669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72545342
PAW double counting = 61678.93342157 -60060.43773954
entropy T*S EENTRO = -0.00177670
eigenvalues EBANDS = -2342.04524970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.07059063 eV
energy without entropy = -376.06881393 energy(sigma->0) = -376.06999840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.2106829E+01 (-0.3464502E+00)
number of electron 674.0000010 magnetization 54.6962041
augmentation part 200.8693805 magnetization 38.4965470
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.144836 electrons x Angstroem
Tr[quadrupol] -14344.703095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction 3.393159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15772E+01 rms(broyden)= 0.15771E+01
rms(prec ) = 0.17621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
1.9340 0.9106 0.9106 0.5811 0.2715 0.2715 0.1136 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04487218
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403951.59019708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.95450919
PAW double counting = 61554.61448496 -59933.36633819
entropy T*S EENTRO = -0.00453940
eigenvalues EBANDS = -2368.34794641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96376121 eV
energy without entropy = -373.95922181 energy(sigma->0) = -373.96224807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.1952828E+01 (-0.1592512E+00)
number of electron 674.0000010 magnetization 53.5813778
augmentation part 200.8262572 magnetization 37.6103126
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.180706 electrons x Angstroem
Tr[quadrupol] -14344.070266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction -2.616036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12558E+01 rms(broyden)= 0.12557E+01
rms(prec ) = 0.13674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
1.9577 0.9099 0.9099 0.5157 0.2980 0.2980 0.1136 0.2362 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03533598
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403949.87212627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52308971
PAW double counting = 61677.77231366 -60057.23884138
entropy T*S EENTRO = -0.01713321
eigenvalues EBANDS = -2362.85062120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.91658916 eV
energy without entropy = -375.89945595 energy(sigma->0) = -375.91087809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.4309867E+01 (-0.9168964E-01)
number of electron 674.0000010 magnetization 51.2083864
augmentation part 200.7815242 magnetization 35.0433254
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.234361 electrons x Angstroem
Tr[quadrupol] -14344.480206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001607 eV
added-field ion interaction -1.994283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11571E+01 rms(broyden)= 0.11570E+01
rms(prec ) = 0.12969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6560
2.0029 0.9533 0.9533 0.6648 0.6648 0.4578 0.2745 0.2745 0.1136 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65643769
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403960.64369739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32080058
PAW double counting = 61722.36408412 -60102.10552034
entropy T*S EENTRO = -0.00556620
eigenvalues EBANDS = -2353.54438852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.22645652 eV
energy without entropy = -380.22089031 energy(sigma->0) = -380.22460112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.5997837E+01 (-0.2434668E+00)
number of electron 674.0000010 magnetization 48.0819143
augmentation part 200.5902466 magnetization 32.6532656
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.089529 electrons x Angstroem
Tr[quadrupol] -14345.408336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -0.494723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11568E+01 rms(broyden)= 0.11568E+01
rms(prec ) = 0.12245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.1784 1.3580 1.3580 0.9105 0.5577 0.5577 0.1136 0.2784 0.2784 0.2019
0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15736992
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403990.87725623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.51254996
PAW double counting = 61775.52967909 -60155.60092338
entropy T*S EENTRO = -0.00108207
eigenvalues EBANDS = -2326.67602431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.22429345 eV
energy without entropy = -386.22321139 energy(sigma->0) = -386.22393277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.5166178E+01 (-0.1914503E+00)
number of electron 674.0000010 magnetization 46.3079272
augmentation part 200.4123453 magnetization 31.3164726
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.032153 electrons x Angstroem
Tr[quadrupol] -14345.923832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.465473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10255E+01 rms(broyden)= 0.10255E+01
rms(prec ) = 0.11082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
2.2516 1.4366 1.4366 0.9774 0.4990 0.4990 0.4886 0.1136 0.2754 0.2754
0.1987 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11776953
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404015.08458352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.43457447
PAW double counting = 61822.78342133 -60203.10042102
entropy T*S EENTRO = -0.00579635
eigenvalues EBANDS = -2305.26682917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.39047118 eV
energy without entropy = -391.38467483 energy(sigma->0) = -391.38853906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.1537022E+01 (-0.6056974E-01)
number of electron 674.0000010 magnetization 43.9829714
augmentation part 200.3325569 magnetization 29.3642805
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.000529 electrons x Angstroem
Tr[quadrupol] -14345.666418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87088E+00 rms(broyden)= 0.87087E+00
rms(prec ) = 0.92192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.2329 1.4131 1.2632 1.2632 0.6354 0.6354 0.5600 0.1136 0.2757 0.2757
0.3058 0.2184 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151642
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404012.06917666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.85693668
PAW double counting = 61758.24212004 -60137.62248625
entropy T*S EENTRO = -0.00161606
eigenvalues EBANDS = -2309.70618088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92749316 eV
energy without entropy = -392.92587711 energy(sigma->0) = -392.92695448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.3246293E+01 (-0.8975011E-01)
number of electron 674.0000010 magnetization 42.5235385
augmentation part 200.2581483 magnetization 28.6046432
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.026511 electrons x Angstroem
Tr[quadrupol] -14345.029034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.383800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72467E+00 rms(broyden)= 0.72466E+00
rms(prec ) = 0.80757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.0956 2.0956 1.0630 1.0630 0.7171 0.7171 0.4531 0.4531 0.1136 0.2785
0.2785 0.1992 0.2339 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26850680
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -404002.12514784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.97014985
PAW double counting = 61611.87910716 -59989.29413541
entropy T*S EENTRO = 0.00286244
eigenvalues EBANDS = -2322.60652242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.17378587 eV
energy without entropy = -396.17664831 energy(sigma->0) = -396.17474002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.2167570E+01 (-0.3469721E-01)
number of electron 674.0000010 magnetization 42.1330346
augmentation part 200.2213462 magnetization 28.7031411
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.004301 electrons x Angstroem
Tr[quadrupol] -14344.904352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.023769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63011E+00 rms(broyden)= 0.63011E+00
rms(prec ) = 0.69192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.1078 2.1078 1.0459 1.0459 0.7462 0.7462 0.4333 0.4333 0.1136 0.2847
0.2847 0.2407 0.2407 0.2053 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67609579
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403998.78882171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.37440724
PAW double counting = 61542.02700716 -59918.47606977
entropy T*S EENTRO = -0.00672885
eigenvalues EBANDS = -2327.87863923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.34135583 eV
energy without entropy = -398.33462698 energy(sigma->0) = -398.33911288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.6300238E+00 (-0.5568126E-02)
number of electron 674.0000010 magnetization 40.0106005
augmentation part 200.2105936 magnetization 26.7563402
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.014043 electrons x Angstroem
Tr[quadrupol] -14344.927134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.035699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61126E+00 rms(broyden)= 0.61126E+00
rms(prec ) = 0.66522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.1958 2.1958 0.9766 0.9766 0.9836 0.9836 0.5382 0.5382 0.5399 0.1136
0.3366 0.2766 0.2766 0.2398 0.1992 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68802082
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403998.40026369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.82467540
PAW double counting = 61536.64809421 -59913.00675069
entropy T*S EENTRO = -0.00996809
eigenvalues EBANDS = -2328.44658113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.97137962 eV
energy without entropy = -398.96141154 energy(sigma->0) = -398.96805693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) :-0.1764398E+01 (-0.3695573E-01)
number of electron 674.0000010 magnetization 35.2641788
augmentation part 200.2122970 magnetization 22.9341791
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.012623 electrons x Angstroem
Tr[quadrupol] -14345.016791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.408705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59312E+00 rms(broyden)= 0.59312E+00
rms(prec ) = 0.64728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
2.9977 2.1230 1.3446 1.3446 0.8802 0.8802 0.6509 0.5961 0.5961 0.3884
0.1136 0.2776 0.2776 0.2754 0.2383 0.1987 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06102698
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403997.27426908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.52335733
PAW double counting = 61531.23114936 -59907.51025649
entropy T*S EENTRO = -0.02072612
eigenvalues EBANDS = -2330.47745282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.73577729 eV
energy without entropy = -400.71505117 energy(sigma->0) = -400.72886858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14038
total energy-change (2. order) :-0.3427685E+01 (-0.1428893E+00)
number of electron 674.0000010 magnetization 29.8584755
augmentation part 200.1889316 magnetization 19.4250281
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.026752 electrons x Angstroem
Tr[quadrupol] -14345.195647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.185466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56970E+00 rms(broyden)= 0.56969E+00
rms(prec ) = 0.63274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
4.2702 2.1246 1.4783 1.4783 0.8475 0.8475 0.7401 0.6048 0.6048 0.4748
0.1136 0.2770 0.2770 0.3160 0.2616 0.2282 0.1994 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83777185
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403993.53117190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.98948051
PAW double counting = 61494.22703187 -59870.17903110
entropy T*S EENTRO = -0.01680117
eigenvalues EBANDS = -2336.22213555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16346194 eV
energy without entropy = -404.14666076 energy(sigma->0) = -404.15786154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14257
total energy-change (2. order) :-0.3698336E+01 (-0.1488288E+00)
number of electron 674.0000010 magnetization 25.2374054
augmentation part 200.0565334 magnetization 16.7220865
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.037250 electrons x Angstroem
Tr[quadrupol] -14345.386625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.650648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54296E+00 rms(broyden)= 0.54295E+00
rms(prec ) = 0.60180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
5.9519 2.0975 1.5536 1.5536 0.8698 0.8698 0.7130 0.6198 0.6198 0.4737
0.4737 0.1136 0.2772 0.2772 0.3186 0.2429 0.2138 0.1986 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30293485
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403987.74554011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02294257
PAW double counting = 61425.09991848 -59800.51857223
entropy T*S EENTRO = -0.01755913
eigenvalues EBANDS = -2343.73731550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86179753 eV
energy without entropy = -407.84423839 energy(sigma->0) = -407.85594448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13670
total energy-change (2. order) :-0.2537471E+01 (-0.8751542E-01)
number of electron 674.0000010 magnetization 23.0046188
augmentation part 199.9931191 magnetization 16.4241846
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.039265 electrons x Angstroem
Tr[quadrupol] -14345.512599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.505653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52563E+00 rms(broyden)= 0.52562E+00
rms(prec ) = 0.56163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
6.6396 2.0809 1.5866 1.5866 0.8986 0.8986 0.6390 0.6390 0.6475 0.5069
0.5069 0.1136 0.3299 0.2776 0.2776 0.2482 0.2239 0.1986 0.2071 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15793485
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403977.92497144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74416739
PAW double counting = 61373.09824957 -59748.44492621
entropy T*S EENTRO = -0.02763962
eigenvalues EBANDS = -2353.73347660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39926852 eV
energy without entropy = -410.37162890 energy(sigma->0) = -410.39005531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.1196491E+01 (-0.1789440E-01)
number of electron 674.0000010 magnetization 23.9581733
augmentation part 199.9837560 magnetization 18.5516243
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.026371 electrons x Angstroem
Tr[quadrupol] -14345.489124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.932553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53580E+00 rms(broyden)= 0.53579E+00
rms(prec ) = 0.56916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
6.5389 2.0983 1.5397 1.5397 0.8600 0.8600 0.4980 0.7308 0.6134 0.6134
0.5746 0.5746 0.1136 0.3286 0.2773 0.2773 0.2563 0.2338 0.2100 0.1989
0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58485965
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403969.83995070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54012346
PAW double counting = 61357.15955799 -59732.73402606
entropy T*S EENTRO = -0.02851611
eigenvalues EBANDS = -2361.00920163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59575987 eV
energy without entropy = -411.56724376 energy(sigma->0) = -411.58625450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) : 0.9537623E-01 (-0.2906514E-02)
number of electron 674.0000010 magnetization 26.9518288
augmentation part 199.9913374 magnetization 20.9202753
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043160 electrons x Angstroem
Tr[quadrupol] -14345.501460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.397445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50525E+00 rms(broyden)= 0.50525E+00
rms(prec ) = 0.53163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
6.4383 1.8058 2.0977 1.4932 1.4932 0.8499 0.8499 0.8210 0.6076 0.6076
0.6337 0.6337 0.1136 0.3603 0.2771 0.2771 0.3151 0.2528 0.2353 0.2101
0.1991 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04971772
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403973.70415763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68252404
PAW double counting = 61357.78727217 -59733.15150549
entropy T*S EENTRO = -0.02882713
eigenvalues EBANDS = -2357.86680086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50038364 eV
energy without entropy = -411.47155650 energy(sigma->0) = -411.49077459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11945
total energy-change (2. order) : 0.6655088E+00 (-0.1332507E-01)
number of electron 674.0000010 magnetization 28.8302819
augmentation part 199.9891477 magnetization 21.0993612
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.067519 electrons x Angstroem
Tr[quadrupol] -14345.552222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 2.387621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48301E+00 rms(broyden)= 0.48301E+00
rms(prec ) = 0.50619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
6.3698 3.0863 2.1152 1.4768 1.4768 0.8669 0.8669 0.7545 0.6840 0.6840
0.6195 0.6195 0.4088 0.1136 0.2772 0.2772 0.3389 0.2927 0.2523 0.2325
0.2097 0.1991 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03981470
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403983.00731067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56352095
PAW double counting = 61374.84814443 -59750.02731423
entropy T*S EENTRO = -0.01682901
eigenvalues EBANDS = -2349.96629454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83487483 eV
energy without entropy = -410.81804582 energy(sigma->0) = -410.82926516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) : 0.8463253E-01 (-0.3514355E-02)
number of electron 674.0000010 magnetization 31.2038093
augmentation part 199.9880383 magnetization 22.6650041
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.073587 electrons x Angstroem
Tr[quadrupol] -14345.585270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 2.821761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49494E+00 rms(broyden)= 0.49494E+00
rms(prec ) = 0.51791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
6.2604 4.0136 2.1261 1.4679 1.4679 0.8818 0.8818 0.7153 0.7037 0.7037
0.6272 0.6272 0.4259 0.1136 0.3545 0.2772 0.2772 0.3034 0.2528 0.2326
0.2098 0.1991 0.1847 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47392930
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403986.73459197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81015860
PAW double counting = 61386.86551469 -59762.04921832
entropy T*S EENTRO = -0.00961535
eigenvalues EBANDS = -2346.83781279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75024229 eV
energy without entropy = -410.74062694 energy(sigma->0) = -410.74703718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) : 0.2756185E+00 (-0.3312472E-02)
number of electron 674.0000010 magnetization 24.7140737
augmentation part 199.9791150 magnetization 15.4270314
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.078133 electrons x Angstroem
Tr[quadrupol] -14345.653931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 3.229214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53897E+00 rms(broyden)= 0.53896E+00
rms(prec ) = 0.55616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
7.2790 2.1230 1.6930 1.6930 1.4734 1.4734 0.9264 0.9264 0.8127 0.8127
0.6097 0.6097 0.6755 0.5235 0.1136 0.3578 0.2772 0.2772 0.3082 0.2524
0.2341 0.2100 0.1990 0.1848 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88136253
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403991.71035258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27338291
PAW double counting = 61405.03510432 -59780.26267901
entropy T*S EENTRO = -0.00834670
eigenvalues EBANDS = -2342.41448884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47462383 eV
energy without entropy = -410.46627713 energy(sigma->0) = -410.47184159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13504
total energy-change (2. order) :-0.1117222E+01 (-0.2945964E-01)
number of electron 674.0000010 magnetization 13.5154143
augmentation part 199.9811372 magnetization 6.7130379
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.081683 electrons x Angstroem
Tr[quadrupol] -14345.347322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 2.888488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52574E+00 rms(broyden)= 0.52573E+00
rms(prec ) = 0.54853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
10.6057 2.2256 2.2256 2.1506 1.4720 1.4720 1.0179 1.0179 0.8835 0.8835
0.6076 0.6076 0.5909 0.5909 0.1136 0.3878 0.2772 0.2772 0.3259 0.2958
0.2522 0.2342 0.2099 0.1991 0.1845 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54062039
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403969.25480789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88991360
PAW double counting = 61342.70853067 -59717.99487362
entropy T*S EENTRO = -0.02519902
eigenvalues EBANDS = -2364.18742394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59184625 eV
energy without entropy = -411.56664723 energy(sigma->0) = -411.58344658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15487
total energy-change (2. order) :-0.7456349E+00 (-0.8739300E-01)
number of electron 674.0000010 magnetization 4.6804976
augmentation part 199.9964303 magnetization 2.6401901
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.093988 electrons x Angstroem
Tr[quadrupol] -14344.698593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 3.323616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53436E+00 rms(broyden)= 0.53433E+00
rms(prec ) = 0.54208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
15.4806 2.4263 2.4263 2.1879 1.4229 1.4229 1.0598 1.0598 0.8137 0.8137
0.6152 0.6152 0.5999 0.5999 0.5343 0.1136 0.3524 0.2772 0.2772 0.3146
0.2835 0.2527 0.2334 0.2098 0.1991 0.1843 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97568506
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403921.05467660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81117180
PAW double counting = 61238.54906521 -59614.38692596
entropy T*S EENTRO = 0.00486463
eigenvalues EBANDS = -2411.96805885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33748116 eV
energy without entropy = -412.34234578 energy(sigma->0) = -412.33910270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14374
total energy-change (2. order) :-0.1304456E+01 (-0.3011372E-01)
number of electron 674.0000010 magnetization 4.6397309
augmentation part 200.0544448 magnetization 3.9141839
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.108736 electrons x Angstroem
Tr[quadrupol] -14344.084809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction 3.196287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32086E+00 rms(broyden)= 0.32085E+00
rms(prec ) = 0.32829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
15.4644 2.3775 2.3775 2.1557 1.4596 1.4596 1.0747 1.0747 0.7404 0.7404
0.6165 0.6165 0.6172 0.6172 0.5832 0.1136 0.2772 0.2772 0.3237 0.3237
0.3116 0.2700 0.2427 0.2375 0.2100 0.1991 0.1873 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84826813
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403887.65721206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30365664
PAW double counting = 61175.17468441 -59551.25107832
entropy T*S EENTRO = 0.00508626
eigenvalues EBANDS = -2444.79673626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64193765 eV
energy without entropy = -413.64702391 energy(sigma->0) = -413.64363307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.2628327E+00 (-0.1591340E-02)
number of electron 674.0000010 magnetization 5.9762422
augmentation part 200.0659935 magnetization 5.3344034
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.103941 electrons x Angstroem
Tr[quadrupol] -14343.927782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 2.745225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26396E+00 rms(broyden)= 0.26396E+00
rms(prec ) = 0.27039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
15.9182 2.4488 2.4488 2.0050 1.5147 1.5147 1.1675 1.1675 0.8375 0.8375
0.6924 0.6924 0.6035 0.6035 0.6023 0.6023 0.1136 0.4103 0.2772 0.2772
0.3431 0.3088 0.2676 0.2516 0.2337 0.2099 0.1991 0.1874 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.39723650
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403882.85181125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97058796
PAW double counting = 61205.54357843 -59581.95904110
entropy T*S EENTRO = 0.00379561
eigenvalues EBANDS = -2448.74051005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90477034 eV
energy without entropy = -413.90856596 energy(sigma->0) = -413.90603555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.2487092E+00 (-0.2739986E-02)
number of electron 674.0000010 magnetization 5.0389108
augmentation part 200.0866717 magnetization 4.2322057
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.100875 electrons x Angstroem
Tr[quadrupol] -14343.821366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 2.664227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26246E+00 rms(broyden)= 0.26245E+00
rms(prec ) = 0.27556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
18.0828 2.4406 2.4406 1.7332 1.7086 1.7086 1.2500 1.2500 0.9140 0.9140
0.7211 0.7211 0.6081 0.6081 0.5951 0.5951 0.4506 0.1136 0.3517 0.2772
0.2772 0.3122 0.2806 0.2526 0.2337 0.1991 0.2103 0.2103 0.1843 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31625675
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403877.59531003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59195012
PAW double counting = 61275.93150418 -59653.12919490
entropy T*S EENTRO = 0.00805257
eigenvalues EBANDS = -2453.00813183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15347958 eV
energy without entropy = -414.16153215 energy(sigma->0) = -414.15616377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.3771716E+00 (-0.2539065E-02)
number of electron 674.0000010 magnetization 2.3106366
augmentation part 200.1302879 magnetization 1.6758809
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.106107 electrons x Angstroem
Tr[quadrupol] -14343.429782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction 2.169258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19711E+00 rms(broyden)= 0.19711E+00
rms(prec ) = 0.20869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
20.4772 2.3159 2.3159 1.9139 1.9139 1.5734 1.3112 1.3112 0.9434 0.9434
0.7591 0.7591 0.6116 0.6116 0.6153 0.6153 0.5435 0.1136 0.3645 0.2772
0.2772 0.3399 0.3072 0.2649 0.2503 0.2339 0.2099 0.1991 0.1874 0.1843
0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82125610
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403861.75813958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99441308
PAW double counting = 61322.62324783 -59700.65808515
entropy T*S EENTRO = 0.00437298
eigenvalues EBANDS = -2467.28910995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53065114 eV
energy without entropy = -414.53502412 energy(sigma->0) = -414.53210880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11292
total energy-change (2. order) :-0.4707227E+00 (-0.3635169E-02)
number of electron 674.0000010 magnetization 1.1729304
augmentation part 200.1746432 magnetization 1.0307276
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.115867 electrons x Angstroem
Tr[quadrupol] -14342.954432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction 1.331676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12195E+00 rms(broyden)= 0.12195E+00
rms(prec ) = 0.13085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
21.2447 2.2624 2.2624 2.1590 2.1590 1.3809 1.3809 1.4435 1.0250 1.0250
0.8245 0.8245 0.6080 0.6080 0.6383 0.6041 0.6041 0.4085 0.1136 0.3622
0.2772 0.2772 0.3106 0.2961 0.2534 0.2518 0.2336 0.2099 0.1991 0.1874
0.1843 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98361011
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403841.42670948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36032658
PAW double counting = 61314.04228367 -59692.42860539
entropy T*S EENTRO = -0.00086549
eigenvalues EBANDS = -2486.26280744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00137389 eV
energy without entropy = -415.00050839 energy(sigma->0) = -415.00108539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.6311417E+00 (-0.2545620E-02)
number of electron 674.0000010 magnetization 1.7055493
augmentation part 200.2088127 magnetization 1.7630774
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.143970 electrons x Angstroem
Tr[quadrupol] -14342.583462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction 6.379772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98109E-01 rms(broyden)= 0.98106E-01
rms(prec ) = 0.10919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
21.3101 2.2490 2.2490 2.3324 2.3324 1.4116 1.4116 1.3066 1.0647 1.0647
0.8560 0.8560 0.6969 0.6087 0.6087 0.6028 0.6028 0.4827 0.4261 0.1136
0.3561 0.2772 0.2772 0.3156 0.2895 0.2550 0.2474 0.2338 0.2099 0.1991
0.1874 0.1843 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03149239
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403820.43560702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61013919
PAW double counting = 61319.50178606 -59698.18959690
entropy T*S EENTRO = -0.00117258
eigenvalues EBANDS = -2511.88095030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63251561 eV
energy without entropy = -415.63134303 energy(sigma->0) = -415.63212475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.2694320E+00 (-0.1581683E-02)
number of electron 674.0000010 magnetization 1.6685329
augmentation part 200.2145043 magnetization 1.6154080
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.155157 electrons x Angstroem
Tr[quadrupol] -14342.379907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000704 eV
added-field ion interaction 9.190175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81803E-01 rms(broyden)= 0.81801E-01
rms(prec ) = 0.94408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
21.9534 2.4003 2.4003 2.1157 2.1157 1.4387 1.4387 1.1719 1.1719 1.0785
0.9114 0.9114 0.7328 0.7328 0.6093 0.6093 0.6581 0.6118 0.4596 0.1136
0.3585 0.2772 0.2772 0.3251 0.3085 0.2775 0.2519 0.2337 0.2442 0.2099
0.1991 0.1874 0.1843 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.84179741
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403810.96398708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32143613
PAW double counting = 61335.21259829 -59714.01765223
entropy T*S EENTRO = -0.00182909
eigenvalues EBANDS = -2524.02570460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90194762 eV
energy without entropy = -415.90011853 energy(sigma->0) = -415.90133792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11214
total energy-change (2. order) :-0.6491423E-01 (-0.1616771E-02)
number of electron 674.0000010 magnetization 1.2277613
augmentation part 200.2167411 magnetization 1.1573896
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.157690 electrons x Angstroem
Tr[quadrupol] -14341.963987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction 10.281140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82387E-01 rms(broyden)= 0.82385E-01
rms(prec ) = 0.88280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
22.3164 2.3324 2.3324 2.0635 2.0635 1.3615 1.3615 1.4093 1.4093 0.9362
0.9362 0.9495 0.8042 0.8042 0.6078 0.6078 0.6104 0.6104 0.4962 0.1136
0.3593 0.3593 0.2772 0.2772 0.3132 0.2898 0.2525 0.2507 0.2337 0.2099
0.1991 0.2229 0.1843 0.1874 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.93273999
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403797.84913589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26272394
PAW double counting = 61333.03058500 -59711.75598744
entropy T*S EENTRO = -0.00121456
eigenvalues EBANDS = -2538.31796643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96686185 eV
energy without entropy = -415.96564729 energy(sigma->0) = -415.96645700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.7843042E-01 (-0.7519351E-03)
number of electron 674.0000010 magnetization 0.6122616
augmentation part 200.2188497 magnetization 0.6086054
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.158517 electrons x Angstroem
Tr[quadrupol] -14341.655793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction 10.335082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65058E-01 rms(broyden)= 0.65057E-01
rms(prec ) = 0.67973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
22.7508 2.5138 2.5138 2.4217 2.0858 2.0858 1.3326 1.3326 1.1053 0.9895
0.9895 0.8625 0.8625 0.8081 0.7206 0.6066 0.6066 0.5828 0.5828 0.4424
0.1136 0.3672 0.2772 0.2772 0.3225 0.3069 0.2759 0.2529 0.2458 0.2338
0.2099 0.1991 0.1874 0.1843 0.1691 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.98667426
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403788.52329279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18601119
PAW double counting = 61322.28279854 -59700.87782275
entropy T*S EENTRO = -0.00092893
eigenvalues EBANDS = -2547.83012534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04529227 eV
energy without entropy = -416.04436334 energy(sigma->0) = -416.04498263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11740
total energy-change (2. order) :-0.1097487E+00 (-0.1383542E-02)
number of electron 674.0000010 magnetization 0.7205419
augmentation part 200.2214485 magnetization 0.8062722
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.159223 electrons x Angstroem
Tr[quadrupol] -14341.135892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000742 eV
added-field ion interaction 9.906065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63063E-01 rms(broyden)= 0.63062E-01
rms(prec ) = 0.66026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
22.8026 2.9630 2.6262 2.6262 2.1145 2.1145 1.3642 1.3642 1.1457 1.0211
1.0211 0.9012 0.9012 0.7459 0.7459 0.6079 0.6079 0.6028 0.6028 0.4840
0.1136 0.3707 0.3707 0.2772 0.2772 0.3172 0.3049 0.2760 0.2524 0.2338
0.2440 0.2099 0.1991 0.1874 0.1843 0.1696 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55765039
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403773.40162582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07173079
PAW double counting = 61307.56346573 -59685.95403181
entropy T*S EENTRO = -0.00022336
eigenvalues EBANDS = -2562.72340047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15504101 eV
energy without entropy = -416.15481765 energy(sigma->0) = -416.15496655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12021
total energy-change (2. order) :-0.9618663E-01 (-0.1669498E-02)
number of electron 674.0000010 magnetization 0.9036010
augmentation part 200.2150169 magnetization 0.9190304
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.158227 electrons x Angstroem
Tr[quadrupol] -14340.576088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction 9.371963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53096E-01 rms(broyden)= 0.53095E-01
rms(prec ) = 0.58173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
22.8678 4.7461 2.1188 2.1188 2.0501 2.0501 1.8452 1.3888 1.3888 1.0007
1.0007 0.9477 0.9477 0.8445 0.8445 0.6081 0.6081 0.6309 0.5922 0.5922
0.4388 0.1136 0.3727 0.2772 0.2772 0.3397 0.3120 0.2970 0.2705 0.2520
0.2338 0.2445 0.2099 0.1991 0.1874 0.1843 0.1694 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02355813
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403758.31028652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98145377
PAW double counting = 61304.91193946 -59683.13249694
entropy T*S EENTRO = 0.00016734
eigenvalues EBANDS = -2577.45695642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25122764 eV
energy without entropy = -416.25139497 energy(sigma->0) = -416.25128342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.1110129E+00 (-0.1183314E-02)
number of electron 674.0000010 magnetization 0.6469286
augmentation part 200.2094313 magnetization 0.5694350
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.150600 electrons x Angstroem
Tr[quadrupol] -14340.075799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction 8.021556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47463E-01 rms(broyden)= 0.47462E-01
rms(prec ) = 0.53427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
23.0753 5.3171 2.0924 2.0924 2.1732 2.1732 1.9520 1.3609 1.3609 0.9567
0.9567 0.9718 0.9718 0.8974 0.8974 0.6076 0.6076 0.6774 0.5871 0.5871
0.4332 0.1136 0.3844 0.2772 0.2772 0.3407 0.3338 0.3027 0.2934 0.2662
0.2526 0.2338 0.2439 0.2099 0.1991 0.1874 0.1843 0.1694 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.67321981
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403745.57690467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84102058
PAW double counting = 61314.55997934 -59692.78870971
entropy T*S EENTRO = -0.00022217
eigenvalues EBANDS = -2588.80201726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36224053 eV
energy without entropy = -416.36201836 energy(sigma->0) = -416.36216648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.7857714E-01 (-0.2683467E-03)
number of electron 674.0000010 magnetization 0.4504779
augmentation part 200.2099932 magnetization 0.3931603
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.145748 electrons x Angstroem
Tr[quadrupol] -14339.898827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction 7.328241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35233E-01 rms(broyden)= 0.35233E-01
rms(prec ) = 0.40099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
23.2101 5.6115 2.3155 2.3155 2.0686 2.0686 1.8261 1.3380 1.3380 1.0567
1.0567 0.9536 0.9536 0.8718 0.8718 0.7720 0.6078 0.6078 0.5924 0.5924
0.4953 0.4953 0.1136 0.3851 0.3743 0.2772 0.2772 0.3201 0.3049 0.2825
0.2660 0.2519 0.2338 0.2441 0.2099 0.1991 0.1874 0.1843 0.1694 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.97994634
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.48681350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73319498
PAW double counting = 61314.59088273 -59692.82108439
entropy T*S EENTRO = -0.00053298
eigenvalues EBANDS = -2593.16780441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44081768 eV
energy without entropy = -416.44028469 energy(sigma->0) = -416.44064002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.4241847E-01 (-0.1671378E-03)
number of electron 674.0000010 magnetization 0.3225910
augmentation part 200.2109704 magnetization 0.2844831
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.138084 electrons x Angstroem
Tr[quadrupol] -14339.828730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction 6.530943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26946E-01 rms(broyden)= 0.26946E-01
rms(prec ) = 0.30138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
23.1726 7.3981 2.3510 2.3510 2.0651 2.0651 1.9036 1.9036 1.3357 1.3357
1.1073 0.9630 0.9630 0.8649 0.8649 0.8266 0.6081 0.6081 0.6097 0.6097
0.5815 0.5789 0.4204 0.1136 0.3726 0.2772 0.2772 0.3372 0.3088 0.3011
0.2746 0.2338 0.2514 0.2514 0.2442 0.2099 0.1991 0.1874 0.1843 0.1694
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18271182
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403738.97124688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67848125
PAW double counting = 61313.20322437 -59691.41156423
entropy T*S EENTRO = -0.00063995
eigenvalues EBANDS = -2593.89559609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48323614 eV
energy without entropy = -416.48259620 energy(sigma->0) = -416.48302283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12047
total energy-change (2. order) :-0.8429896E-01 (-0.4809191E-03)
number of electron 674.0000010 magnetization 0.2178436
augmentation part 200.2098486 magnetization 0.1745228
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.118421 electrons x Angstroem
Tr[quadrupol] -14339.699703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction 5.247590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17574E-01 rms(broyden)= 0.17573E-01
rms(prec ) = 0.19341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
23.0589 9.3118 2.3502 2.3502 2.3144 2.0641 2.0641 1.4850 1.4850 1.3362
1.3362 0.9706 0.9706 0.8739 0.8739 0.7371 0.7371 0.6079 0.6079 0.6199
0.5969 0.5969 0.4540 0.4096 0.1136 0.3632 0.2772 0.2772 0.3310 0.3064
0.2972 0.2713 0.1991 0.2099 0.2338 0.2526 0.2441 0.2461 0.1874 0.1843
0.1694 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.89950696
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403736.90142893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59230992
PAW double counting = 61317.63959021 -59695.83449261
entropy T*S EENTRO = -0.00059329
eigenvalues EBANDS = -2594.69382090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56753510 eV
energy without entropy = -416.56694181 energy(sigma->0) = -416.56733734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.6709540E-01 (-0.1362657E-03)
number of electron 674.0000010 magnetization 0.0138024
augmentation part 200.2093562 magnetization -0.0183632
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.110423 electrons x Angstroem
Tr[quadrupol] -14339.618714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 4.563709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11303E-01 rms(broyden)= 0.11303E-01
rms(prec ) = 0.13303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
23.3368 9.9831 2.4160 2.4160 2.3125 2.0640 2.0640 1.4974 1.4974 1.3400
1.3400 0.9695 0.9695 0.8942 0.8942 0.8108 0.8108 0.6080 0.6080 0.6577
0.5872 0.5872 0.5835 0.4628 0.1136 0.3762 0.3633 0.2772 0.2772 0.3252
0.3057 0.2984 0.2718 0.1991 0.2099 0.2338 0.2522 0.2440 0.2465 0.1874
0.1843 0.1694 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21567973
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403735.46033267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53067934
PAW double counting = 61320.12874781 -59698.34220686
entropy T*S EENTRO = -0.00060013
eigenvalues EBANDS = -2595.43799127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63463050 eV
energy without entropy = -416.63403036 energy(sigma->0) = -416.63443045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) :-0.3657552E-01 (-0.4791955E-04)
number of electron 674.0000010 magnetization -0.1419066
augmentation part 200.2118190 magnetization -0.1354614
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.104986 electrons x Angstroem
Tr[quadrupol] -14339.602196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction 4.025766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10269E-01 rms(broyden)= 0.10268E-01
rms(prec ) = 0.11328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
23.5411 10.4534 2.4638 2.4638 2.3805 2.0659 2.0659 1.3389 1.3389 1.4310
1.4310 0.9662 0.9662 1.0189 0.8794 0.8794 0.8771 0.8771 0.6080 0.6080
0.6139 0.5980 0.5980 0.4568 0.1136 0.3794 0.3708 0.2772 0.2772 0.3352
0.3172 0.3111 0.2931 0.2709 0.1991 0.2099 0.2338 0.2523 0.2462 0.2436
0.1874 0.1843 0.1694 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.67777021
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403735.25754690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49291119
PAW double counting = 61318.15290504 -59696.38156596
entropy T*S EENTRO = -0.00058292
eigenvalues EBANDS = -2595.08649021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67120602 eV
energy without entropy = -416.67062310 energy(sigma->0) = -416.67101171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.3421006E-01 (-0.3733879E-04)
number of electron 674.0000010 magnetization -0.0586888
augmentation part 200.2136985 magnetization -0.0222361
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.097312 electrons x Angstroem
Tr[quadrupol] -14339.621405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 3.731522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11713E-01 rms(broyden)= 0.11713E-01
rms(prec ) = 0.12079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
23.5531 10.9002 2.7608 1.9399 1.9399 1.9807 1.4435 1.3726 1.3726 1.1934
1.1934 0.9525 0.9525 0.7528 0.7038 0.7038 0.5958 0.4796 0.4796 0.4851
0.4851 0.3965 0.3549 0.3364 0.3083 0.3083 0.1675 0.1692 0.2022 0.2022
0.1843 0.1875 0.2064 0.2897 0.2704 0.2644 0.2404 0.2516 0.2490 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38357254
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403735.91155011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45877273
PAW double counting = 61316.72181509 -59694.97509653
entropy T*S EENTRO = -0.00058892
eigenvalues EBANDS = -2594.11373442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70541608 eV
energy without entropy = -416.70482716 energy(sigma->0) = -416.70521977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.1194877E-01 (-0.1649592E-04)
number of electron 674.0000010 magnetization 0.0085049
augmentation part 200.2125843 magnetization 0.0290660
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.091456 electrons x Angstroem
Tr[quadrupol] -14339.623224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 3.234100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69229E-02 rms(broyden)= 0.69226E-02
rms(prec ) = 0.81266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
23.3621 11.4540 2.6895 2.3338 1.9493 1.9493 1.5718 1.5718 1.1943 1.1943
1.0365 1.0365 0.9521 0.9521 0.7201 0.7201 0.5760 0.5401 0.5401 0.4809
0.4809 0.4097 0.3734 0.3538 0.3342 0.1675 0.1693 0.2026 0.2026 0.1843
0.1875 0.2063 0.3065 0.2995 0.2943 0.2728 0.2565 0.2521 0.2404 0.2443
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88618208
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403736.78776825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45196827
PAW double counting = 61318.68569246 -59696.96537815
entropy T*S EENTRO = -0.00064789
eigenvalues EBANDS = -2592.71880692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71736485 eV
energy without entropy = -416.71671696 energy(sigma->0) = -416.71714888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) :-0.1132897E-01 (-0.1566287E-04)
number of electron 674.0000010 magnetization 0.0191228
augmentation part 200.2106307 magnetization 0.0237774
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.086519 electrons x Angstroem
Tr[quadrupol] -14339.645912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 3.059505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36949E-02 rms(broyden)= 0.36946E-02
rms(prec ) = 0.43971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
23.3460 11.7611 2.6303 2.6303 1.9510 1.9510 1.6814 1.6814 1.1925 1.1925
1.2500 1.2500 0.9182 0.9182 0.7199 0.7199 0.5617 0.5617 0.5452 0.5452
0.4924 0.4924 0.3988 0.3562 0.3527 0.1675 0.1693 0.1966 0.1966 0.1844
0.1875 0.2068 0.3248 0.3036 0.3036 0.2931 0.2721 0.2566 0.2387 0.2512
0.2428 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71161336
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403737.95518063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44790893
PAW double counting = 61318.47792551 -59696.75968953
entropy T*S EENTRO = -0.00070152
eigenvalues EBANDS = -2591.38196349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72869381 eV
energy without entropy = -416.72799229 energy(sigma->0) = -416.72845997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8942
total energy-change (2. order) :-0.4947632E-02 (-0.7351592E-05)
number of electron 674.0000010 magnetization 0.0139717
augmentation part 200.2097098 magnetization 0.0145104
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082077 electrons x Angstroem
Tr[quadrupol] -14339.656161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 2.657543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25733E-02 rms(broyden)= 0.25730E-02
rms(prec ) = 0.28083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
23.3499 11.9038 2.8853 2.8853 1.9633 1.9633 1.9770 1.3527 1.3527 1.1995
1.1995 1.3448 0.9295 0.9295 0.7455 0.7455 0.5955 0.5955 0.5656 0.5656
0.4812 0.4812 0.4164 0.3792 0.3550 0.3390 0.1675 0.1693 0.1994 0.1994
0.1844 0.1876 0.2063 0.3152 0.3024 0.3024 0.2996 0.2716 0.2579 0.2512
0.2404 0.2419 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30967350
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403738.95847411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44860721
PAW double counting = 61317.06734309 -59695.34345730
entropy T*S EENTRO = -0.00070771
eigenvalues EBANDS = -2589.98801968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73364144 eV
energy without entropy = -416.73293373 energy(sigma->0) = -416.73340554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7979
total energy-change (2. order) :-0.1881622E-02 (-0.3440697E-05)
number of electron 674.0000010 magnetization 0.0021594
augmentation part 200.2094775 magnetization 0.0028476
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.078643 electrons x Angstroem
Tr[quadrupol] -14339.661460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 2.311704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17964E-02 rms(broyden)= 0.17960E-02
rms(prec ) = 0.20579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
23.3417 11.9976 3.6018 2.6860 1.9550 1.9550 2.0661 1.4040 1.4040 1.1941
1.1941 1.2453 0.9378 0.9378 0.7829 0.7829 0.7053 0.7053 0.5943 0.5943
0.5349 0.4596 0.4596 0.3994 0.3735 0.3549 0.3407 0.1675 0.1693 0.2007
0.2007 0.1843 0.1876 0.2062 0.3068 0.3068 0.3100 0.2826 0.2718 0.2577
0.2511 0.2399 0.2420 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96385043
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403739.71366967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45041227
PAW double counting = 61315.93958268 -59694.21152345
entropy T*S EENTRO = -0.00071528
eigenvalues EBANDS = -2588.89485360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73552306 eV
energy without entropy = -416.73480778 energy(sigma->0) = -416.73528464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7012
total energy-change (2. order) :-0.9372167E-03 (-0.1446882E-05)
number of electron 674.0000010 magnetization -0.0070746
augmentation part 200.2095477 magnetization -0.0047928
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.076346 electrons x Angstroem
Tr[quadrupol] -14339.658842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 2.016392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14596E-02 rms(broyden)= 0.14592E-02
rms(prec ) = 0.17543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
19.0999 11.8674 2.9019 2.6376 1.9479 1.9479 2.0689 1.3504 1.3504 0.8337
0.8337 0.9285 0.9285 0.8400 0.6332 0.6332 0.5265 0.5265 0.5484 0.5484
0.5237 0.1227 0.3999 0.3720 0.3720 0.3388 0.1675 0.1694 0.1844 0.1871
0.2080 0.3122 0.2297 0.3012 0.2915 0.2731 0.2616 0.2488 0.2450 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66854894
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.15742848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45141850
PAW double counting = 61315.36317253 -59693.63241505
entropy T*S EENTRO = -0.00071108
eigenvalues EBANDS = -2588.16043919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73646028 eV
energy without entropy = -416.73574920 energy(sigma->0) = -416.73622325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6551
total energy-change (2. order) :-0.5395222E-03 (-0.6855402E-06)
number of electron 674.0000010 magnetization -0.0019892
augmentation part 200.2097535 magnetization 0.0016484
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.075287 electrons x Angstroem
Tr[quadrupol] -14339.648056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 1.763803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12554E-02 rms(broyden)= 0.12550E-02
rms(prec ) = 0.14404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
19.8124 11.9615 3.1433 2.6529 2.0699 1.9416 1.9416 1.3975 1.3975 1.1070
0.8640 0.8640 0.8467 0.8467 0.6608 0.6608 0.6111 0.5147 0.5147 0.5525
0.5525 0.1210 0.3928 0.3861 0.3861 0.3511 0.1674 0.1694 0.1843 0.1871
0.2085 0.3122 0.3172 0.2293 0.2922 0.2887 0.2626 0.2729 0.2489 0.2460
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41596446
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.28604829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45148343
PAW double counting = 61315.26839825 -59693.53673533
entropy T*S EENTRO = -0.00069324
eigenvalues EBANDS = -2587.78076262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73699980 eV
energy without entropy = -416.73630656 energy(sigma->0) = -416.73676872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6407
total energy-change (2. order) :-0.4882156E-03 (-0.5413445E-06)
number of electron 674.0000010 magnetization -0.0032595
augmentation part 200.2096625 magnetization -0.0013898
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.074356 electrons x Angstroem
Tr[quadrupol] -14339.616173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction 1.076438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71840E-03 rms(broyden)= 0.71756E-03
rms(prec ) = 0.78608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
19.7824 11.9801 3.4062 2.6413 1.8997 1.8997 2.0634 1.4382 1.4382 1.5083
0.8474 0.8474 0.8945 0.8945 0.7775 0.6371 0.6371 0.5281 0.5281 0.5460
0.5460 0.1260 0.4357 0.4060 0.3792 0.3792 0.3477 0.1674 0.1694 0.1842
0.1871 0.2112 0.3129 0.3129 0.2293 0.2918 0.2630 0.2783 0.2735 0.2476
0.2465 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72860354
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.49080298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45213080
PAW double counting = 61315.33507851 -59693.60356750
entropy T*S EENTRO = -0.00069220
eigenvalues EBANDS = -2586.88963174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73748802 eV
energy without entropy = -416.73679582 energy(sigma->0) = -416.73725729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5242
total energy-change (2. order) :-0.2898761E-03 (-0.3251559E-06)
number of electron 674.0000010 magnetization -0.0031607
augmentation part 200.2096191 magnetization -0.0011838
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.072286 electrons x Angstroem
Tr[quadrupol] -14339.757232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 3.850251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16701E-02 rms(broyden)= 0.16697E-02
rms(prec ) = 0.23561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
19.8180 12.0068 3.7000 2.5918 2.0618 2.0618 1.8502 1.8502 1.3765 1.3765
0.8552 0.8552 0.9215 0.9215 0.8431 0.6315 0.6315 0.6132 0.5233 0.5233
0.5478 0.5478 0.0461 0.4063 0.3755 0.3755 0.3592 0.3592 0.1675 0.1694
0.1842 0.1871 0.2101 0.3129 0.3129 0.2288 0.2920 0.2811 0.2742 0.2625
0.2480 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50242501
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.62604612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45249052
PAW double counting = 61315.50703594 -59693.77614940
entropy T*S EENTRO = -0.00069858
eigenvalues EBANDS = -2589.52822880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73777789 eV
energy without entropy = -416.73707931 energy(sigma->0) = -416.73754503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4699
total energy-change (2. order) :-0.1816544E-03 (-0.2220148E-06)
number of electron 674.0000010 magnetization -0.0009141
augmentation part 200.2095392 magnetization 0.0008017
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.070864 electrons x Angstroem
Tr[quadrupol] -14339.821570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 5.043130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15640E-02 rms(broyden)= 0.15636E-02
rms(prec ) = 0.22845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
20.1239 12.0276 3.8545 2.5952 1.8325 1.8325 2.1715 2.0668 1.3892 1.3892
0.8556 0.8556 0.9519 0.9519 0.9480 0.6641 0.6209 0.6209 0.5457 0.5457
0.5607 0.5607 0.0491 0.3993 0.3993 0.4097 0.3637 0.3637 0.1694 0.1675
0.1843 0.1870 0.2091 0.2226 0.3261 0.3126 0.3101 0.2921 0.2782 0.2706
0.2598 0.2479 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.69531034
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.72641961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45279611
PAW double counting = 61315.60533570 -59693.87492837
entropy T*S EENTRO = -0.00070123
eigenvalues EBANDS = -2590.62074604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73795955 eV
energy without entropy = -416.73725832 energy(sigma->0) = -416.73772581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.4961908E-04 (-0.6561975E-07)
number of electron 674.0000010 magnetization -0.0079451
augmentation part 200.2095081 magnetization -0.0068473
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.070457 electrons x Angstroem
Tr[quadrupol] -14339.854256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 5.644797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11059E-02 rms(broyden)= 0.11054E-02
rms(prec ) = 0.16095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
14.6171 11.5108 4.0294 2.5501 2.1626 1.5600 1.5600 1.7110 1.2591 0.8336
0.8336 0.9317 0.9317 0.6825 0.6825 0.6748 0.6748 0.0399 0.5697 0.5697
0.5470 0.4718 0.4043 0.1674 0.1694 0.1842 0.1870 0.3692 0.3536 0.3536
0.3189 0.3189 0.3089 0.2297 0.2932 0.2717 0.2772 0.2430 0.2442 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.29697899
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.75834760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45295060
PAW double counting = 61315.61440616 -59693.88404529
entropy T*S EENTRO = -0.00069957
eigenvalues EBANDS = -2591.19064600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73800917 eV
energy without entropy = -416.73730960 energy(sigma->0) = -416.73777598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4941
total energy-change (2. order) :-0.9457026E-04 (-0.1502461E-06)
number of electron 674.0000010 magnetization -0.0069889
augmentation part 200.2096329 magnetization -0.0040626
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.070659 electrons x Angstroem
Tr[quadrupol] -14339.866997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 5.871755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63549E-03 rms(broyden)= 0.63445E-03
rms(prec ) = 0.74019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
15.2399 11.6667 4.2242 2.5530 2.1537 1.9139 1.6143 1.6143 1.2656 0.8235
0.8235 0.9713 0.9713 0.6631 0.6631 0.6808 0.6808 0.6646 0.0252 0.5692
0.5692 0.4890 0.4198 0.4198 0.4026 0.1694 0.1675 0.1841 0.1872 0.3554
0.3385 0.3230 0.3112 0.2293 0.2988 0.2889 0.2718 0.2772 0.2434 0.2434
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52393605
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.83161409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45305962
PAW double counting = 61315.53194695 -59693.80240867
entropy T*S EENTRO = -0.00069148
eigenvalues EBANDS = -2591.34372566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73810374 eV
energy without entropy = -416.73741225 energy(sigma->0) = -416.73787324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3635
total energy-change (2. order) :-0.1181324E-03 (-0.5748956E-07)
number of electron 674.0000010 magnetization -0.0043766
augmentation part 200.2095840 magnetization -0.0018285
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.070637 electrons x Angstroem
Tr[quadrupol] -14339.865436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 5.869964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81033E-03 rms(broyden)= 0.80959E-03
rms(prec ) = 0.10700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
15.3822 11.7685 4.2386 2.5895 2.1851 2.1851 1.6334 1.6334 1.2666 0.8017
0.8017 1.0420 1.0420 0.6627 0.6627 0.7588 0.7588 0.0239 0.6552 0.5751
0.5751 0.5566 0.4299 0.4299 0.3971 0.1674 0.1694 0.1840 0.1872 0.3693
0.3465 0.3465 0.2293 0.3181 0.3112 0.2963 0.2886 0.2720 0.2720 0.2405
0.2445 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52214489
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.86609685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45314218
PAW double counting = 61315.61660365 -59693.88709853
entropy T*S EENTRO = -0.00069290
eigenvalues EBANDS = -2591.30761785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73822187 eV
energy without entropy = -416.73752897 energy(sigma->0) = -416.73799090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2972
total energy-change (2. order) :-0.5792884E-04 (-0.2871193E-07)
number of electron 674.0000010 magnetization -0.0030817
augmentation part 200.2095683 magnetization -0.0011874
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.070754 electrons x Angstroem
Tr[quadrupol] -14339.851936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 5.668556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66140E-03 rms(broyden)= 0.66052E-03
rms(prec ) = 0.89368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
15.4290 11.8134 4.2544 2.6397 2.3267 2.3267 1.6204 1.6204 1.2275 1.2275
0.8293 0.8293 1.0294 0.6682 0.6682 0.7862 0.7350 0.0240 0.6244 0.6244
0.5786 0.5786 0.4486 0.4486 0.3955 0.3955 0.1674 0.1694 0.1841 0.1868
0.3572 0.3383 0.2294 0.2349 0.3209 0.3067 0.3067 0.2870 0.2870 0.2686
0.2751 0.2445 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.32073675
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.85685926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45311699
PAW double counting = 61315.68235410 -59693.95272377
entropy T*S EENTRO = -0.00069323
eigenvalues EBANDS = -2591.11560493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73827980 eV
energy without entropy = -416.73758657 energy(sigma->0) = -416.73804872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2674
total energy-change (2. order) :-0.5694451E-04 (-0.1928380E-07)
number of electron 674.0000010 magnetization -0.0010683
augmentation part 200.2095542 magnetization 0.0004051
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.070866 electrons x Angstroem
Tr[quadrupol] -14339.838531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 5.466086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43487E-03 rms(broyden)= 0.43352E-03
rms(prec ) = 0.56704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
15.9363 11.7859 4.2606 2.7576 2.6002 2.2093 1.6288 1.6288 1.2596 1.2596
0.8746 0.8746 0.9904 0.8288 0.6959 0.6959 0.0235 0.7099 0.7099 0.5926
0.5926 0.6172 0.5888 0.4609 0.4175 0.3767 0.3767 0.1674 0.1694 0.1831
0.1869 0.3390 0.3390 0.3304 0.3178 0.2200 0.2301 0.2984 0.2910 0.2770
0.2724 0.2519 0.2474 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.11826649
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.83986638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45305326
PAW double counting = 61315.70738186 -59693.97758225
entropy T*S EENTRO = -0.00069362
eigenvalues EBANDS = -2590.93028965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73833674 eV
energy without entropy = -416.73764313 energy(sigma->0) = -416.73810554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.9767606E-04 (-0.5896632E-07)
number of electron 674.0000010 magnetization -0.0014351
augmentation part 200.2094929 magnetization -0.0006317
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.071014 electrons x Angstroem
Tr[quadrupol] -14339.813763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 5.053773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29431E-03 rms(broyden)= 0.29231E-03
rms(prec ) = 0.37293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
11.5363 3.7929 3.4404 3.4404 2.4757 2.1238 1.5391 1.3568 1.3568 0.9822
0.9822 0.9686 0.8271 0.8271 0.0198 0.6371 0.6371 0.6417 0.5481 0.5481
0.4655 0.4655 0.4053 0.1675 0.1694 0.1858 0.2000 0.3885 0.3383 0.3383
0.3547 0.3137 0.2994 0.2980 0.2798 0.2798 0.2599 0.2410 0.2490 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.70595251
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.84898031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45310090
PAW double counting = 61315.69546452 -59693.96540864
entropy T*S EENTRO = -0.00069496
eigenvalues EBANDS = -2590.50926199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73843442 eV
energy without entropy = -416.73773946 energy(sigma->0) = -416.73820277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3299
total energy-change (2. order) :-0.1022882E-03 (-0.5191069E-07)
number of electron 674.0000010 magnetization -0.0018462
augmentation part 200.2094621 magnetization -0.0011116
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.071164 electrons x Angstroem
Tr[quadrupol] -14339.789303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 4.639796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24599E-03 rms(broyden)= 0.24361E-03
rms(prec ) = 0.29042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
11.6950 3.9553 3.9553 3.8100 2.2777 2.1559 1.5591 1.5591 1.3318 1.0439
1.0439 0.8343 0.8343 0.9317 0.6039 0.6039 0.6513 0.6513 0.0195 0.6172
0.4548 0.4548 0.4043 0.4043 0.1675 0.1694 0.1858 0.1890 0.3514 0.3514
0.3570 0.3217 0.2376 0.2448 0.2492 0.2492 0.2971 0.2971 0.2889 0.2750
0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29197476
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.85594698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45305735
PAW double counting = 61315.64648191 -59693.91631854
entropy T*S EENTRO = -0.00069573
eigenvalues EBANDS = -2590.08848302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73853671 eV
energy without entropy = -416.73784098 energy(sigma->0) = -416.73830480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3253
total energy-change (2. order) :-0.7355835E-04 (-0.5007245E-07)
number of electron 674.0000010 magnetization -0.0005876
augmentation part 200.2094701 magnetization 0.0000806
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.071294 electrons x Angstroem
Tr[quadrupol] -14339.764778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 4.222817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15366E-03 rms(broyden)= 0.14982E-03
rms(prec ) = 0.15616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
11.7201 4.6037 3.5082 3.5082 2.1520 2.1520 2.1162 1.5513 1.2977 1.0422
1.0422 0.8352 0.8352 0.9204 0.6440 0.6440 0.6477 0.6477 0.6437 0.0194
0.5177 0.4402 0.4402 0.3671 0.3671 0.3863 0.1675 0.1693 0.1853 0.1853
0.3619 0.3317 0.2321 0.2392 0.2492 0.2479 0.3054 0.3033 0.2675 0.2913
0.2796 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87499507
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.83978189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45292570
PAW double counting = 61315.62248884 -59693.89223197
entropy T*S EENTRO = -0.00069553
eigenvalues EBANDS = -2589.68770403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73861027 eV
energy without entropy = -416.73791473 energy(sigma->0) = -416.73837842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2669
total energy-change (2. order) :-0.3684357E-04 (-0.1954510E-07)
number of electron 674.0000010 magnetization -0.0001312
augmentation part 200.2094644 magnetization 0.0001831
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.071445 electrons x Angstroem
Tr[quadrupol] -14339.741715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 3.805454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15727E-03 rms(broyden)= 0.15351E-03
rms(prec ) = 0.20434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
11.7300 5.0052 3.5152 3.5152 2.3304 2.3304 2.1244 1.5461 1.2331 1.0467
1.0467 1.0248 0.8379 0.8379 0.8943 0.6747 0.6747 0.6258 0.6258 0.0204
0.5965 0.4457 0.4457 0.4174 0.4174 0.3976 0.1675 0.1693 0.1851 0.1851
0.2066 0.3588 0.3309 0.3309 0.3026 0.3026 0.2417 0.2478 0.2491 0.2642
0.2938 0.2803 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.45763136
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.83731775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45291917
PAW double counting = 61315.61992373 -59693.88971307
entropy T*S EENTRO = -0.00069492
eigenvalues EBANDS = -2589.27278917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73864711 eV
energy without entropy = -416.73795219 energy(sigma->0) = -416.73841547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3092
total energy-change (2. order) :-0.4445213E-04 (-0.3885827E-07)
number of electron 674.0000010 magnetization -0.0003228
augmentation part 200.2094625 magnetization -0.0001898
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.071472 electrons x Angstroem
Tr[quadrupol] -14339.728926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 3.593650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12505E-03 rms(broyden)= 0.12029E-03
rms(prec ) = 0.15759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
11.8390 5.8630 3.6131 3.4628 2.5073 2.5073 2.1191 1.3678 1.2872 1.2872
1.1316 1.0065 0.8386 0.8386 0.9016 0.6546 0.6546 0.6576 0.6576 0.6256
0.0190 0.4892 0.4424 0.4424 0.4192 0.3829 0.3829 0.1675 0.1694 0.1776
0.1858 0.1945 0.3583 0.3458 0.3191 0.3000 0.3000 0.2855 0.2811 0.2402
0.2663 0.2611 0.2470 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24582725
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.82785389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45284336
PAW double counting = 61315.61960749 -59693.88946323
entropy T*S EENTRO = -0.00069583
eigenvalues EBANDS = -2589.07035026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73869156 eV
energy without entropy = -416.73799573 energy(sigma->0) = -416.73845962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3106
total energy-change (2. order) :-0.3875041E-04 (-0.3689870E-07)
number of electron 674.0000010 magnetization 0.0002195
augmentation part 200.2094727 magnetization 0.0003480
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.071766 electrons x Angstroem
Tr[quadrupol] -14339.618804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 1.467188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13487E-03 rms(broyden)= 0.13047E-03
rms(prec ) = 0.18603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
11.6497 5.7552 5.6582 3.5026 2.3879 2.1353 2.1353 1.4336 1.1151 0.9780
0.9563 0.9563 0.7674 0.7674 0.7524 0.0152 0.6552 0.6039 0.6233 0.4320
0.4320 0.5042 0.4316 0.3959 0.1675 0.1694 0.1823 0.1931 0.3549 0.3268
0.3268 0.2377 0.2472 0.2482 0.2566 0.2669 0.3001 0.3001 0.2867 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11936489
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.81812986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45276652
PAW double counting = 61315.61776099 -59693.88770477
entropy T*S EENTRO = -0.00069467
eigenvalues EBANDS = -2586.95348696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73873031 eV
energy without entropy = -416.73803565 energy(sigma->0) = -416.73849876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1328360E-04 (-0.7887159E-08)
number of electron 674.0000010 magnetization -0.0001881
augmentation part 200.2094608 magnetization -0.0001834
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.071714 electrons x Angstroem
Tr[quadrupol] -14339.575125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 0.610246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57932E-04 rms(broyden)= 0.46802E-04
rms(prec ) = 0.51483E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
11.6942 6.1331 5.8608 3.6814 2.5899 2.2031 2.2031 1.5454 1.1278 0.9770
0.9276 0.9276 0.8524 0.8524 0.7007 0.7007 0.0135 0.6156 0.6243 0.5406
0.4547 0.4547 0.4323 0.3815 0.3789 0.3789 0.1674 0.1693 0.1823 0.1929
0.2211 0.3228 0.3228 0.2467 0.2481 0.2516 0.2649 0.2925 0.2925 0.2801
0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26242302
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.82331460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45279583
PAW double counting = 61315.62067662 -59693.89065741
entropy T*S EENTRO = -0.00069580
eigenvalues EBANDS = -2586.09136479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73874360 eV
energy without entropy = -416.73804779 energy(sigma->0) = -416.73851166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.1395231E-04 (-0.2191388E-07)
number of electron 674.0000010 magnetization -0.0002412
augmentation part 200.2094656 magnetization -0.0001719
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.071610 electrons x Angstroem
Tr[quadrupol] -14339.563651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 0.395706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15247E-03 rms(broyden)= 0.14859E-03
rms(prec ) = 0.21375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
11.6963 6.5939 5.8129 3.6764 2.6907 2.1814 2.1814 1.5890 1.1112 0.9619
0.9619 0.9970 0.9672 0.8310 0.7251 0.7251 0.0097 0.6280 0.6280 0.5133
0.4868 0.4868 0.4372 0.4372 0.3961 0.3716 0.1673 0.1692 0.1833 0.1868
0.2010 0.3237 0.3237 0.3087 0.3003 0.3003 0.2706 0.2641 0.2457 0.2479
0.2508 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04788302
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.81390448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45274324
PAW double counting = 61315.61813604 -59693.88810099
entropy T*S EENTRO = -0.00069593
eigenvalues EBANDS = -2585.88621199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73875755 eV
energy without entropy = -416.73806162 energy(sigma->0) = -416.73852557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.3779496E-05 (-0.3773562E-08)
number of electron 674.0000010 magnetization -0.0002412
augmentation part 200.2094656 magnetization -0.0001719
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.071609 electrons x Angstroem
Tr[quadrupol] -14339.563604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 0.395701 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04787794
Ewald energy TEWEN = 353877.78076024
-Hartree energ DENC = -403740.81545825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45275495
PAW double counting = 61315.61501110 -59693.88494331
entropy T*S EENTRO = -0.00069574
eigenvalues EBANDS = -2585.88470157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73876133 eV
energy without entropy = -416.73806559 energy(sigma->0) = -416.73852942
--------------------------------------------------------------------------------------------------------
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 -73.9525 2 -73.9426 3 -73.9472 4 -73.9580 5 -73.9507
6 -73.9547 7 -73.9504 8 -73.9519 9 -73.9633 10 -73.9422
11 -73.9530 12 -73.9404 13 -73.9589 14 -73.9536 15 -73.9574
16 -73.9462 17 -74.4667 18 -74.4789 19 -74.4604 20 -74.4657
21 -74.4653 22 -74.4734 23 -74.4576 24 -74.4800 25 -74.4669
26 -74.4653 27 -74.4715 28 -74.4656 29 -74.4783 30 -74.4745
31 -74.4747 32 -74.4737 33 -74.4806 34 -74.4637 35 -74.4920
36 -74.4703 37 -74.4655 38 -74.4569 39 -74.4689 40 -74.4703
41 -74.4633 42 -74.4619 43 -74.4693 44 -74.4618 45 -74.4503
46 -74.4680 47 -74.4971 48 -74.4591 49 -73.9511 50 -73.9435
51 -73.9874 52 -73.9571 53 -74.0367 54 -73.9195 55 -73.9646
56 -73.9557 57 -73.9558 58 -73.9495 59 -73.9499 60 -73.9574
61 -73.9597 62 -73.9968 63 -73.9307 64 -73.9567 65 -40.4997
66 -39.3506 67 -39.4247 68 -40.0588 69 -76.3078 70 -76.3941
71 -76.5220 72 -75.8522 73 -94.9159
E-fermi : -0.3021 XC(G=0): -5.1304 alpha+bet : -5.3832
Fermi energy: -0.3020922308
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0325 1.00000
2 -20.8516 1.00000
3 -20.6740 1.00000
4 -19.8889 1.00000
5 -12.3468 1.00000
6 -9.8985 1.00000
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316 -0.5202 1.00000
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319 -0.4353 1.00054
320 -0.4328 1.00069
321 -0.4306 1.00084
322 -0.3303 0.90339
323 -0.3138 0.69178
324 -0.2722 0.08132
325 -0.2706 0.06735
326 -0.2674 0.04225
327 -0.2654 0.02886
328 -0.2622 0.01026
329 -0.2603 0.00116
330 -0.2561 -0.01482
331 -0.2538 -0.02110
332 -0.2532 -0.02258
333 -0.2466 -0.03310
334 -0.2450 -0.03430
335 -0.2361 -0.03423
336 -0.2001 -0.00702
337 -0.1991 -0.00655
338 -0.1950 -0.00492
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349 0.0024 -0.00000
350 0.0033 -0.00000
351 0.0085 -0.00000
352 0.0108 -0.00000
353 0.0904 -0.00000
354 0.2836 -0.00000
355 0.2867 -0.00000
356 0.2884 -0.00000
357 0.3117 -0.00000
358 0.3124 -0.00000
359 0.3141 -0.00000
360 0.3749 -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) -37.71735
E6 (eV) : -19.9440
E8 (eV) : -17.7734
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389358.62691388817.98214************ -349.29992 -208.28194 -22.44984
Hartree399596.21018399180.89591************ -240.68376 -168.17728 13.93000
E(xc) -2990.77346 -2991.10618 -3008.95698 -0.43385 -0.19744 -0.19971
Local ************************807186.90377 569.11218 374.88758 3.72158
n-local 307.37194 300.79670 239.89428 0.67993 2.14454 1.23777
augment 3336.32568 3338.74950 3449.57278 0.86687 -1.19762 -0.58704
Kinetic 9867.71166 9874.95907 10136.30443 20.10547 1.04313 5.19678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69263 -39.62128 -26.77674 0.02474 0.01624 -0.01816
-------------------------------------------------------------------------------------
Total -69.49137 -66.57967 -4.78286 0.37166 0.23721 0.83139
in kB -36.00049 -34.49207 -2.47780 0.19254 0.12289 0.43071
external pressure = -24.32 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.416E+00 0.268E+00 0.287E+04 0.405E+00 -.235E+00 -.287E+04 0.130E-01 -.371E-01 -.103E+01 -.931E-04 0.157E-04 -.106E-02
0.548E+00 -.317E+00 0.288E+04 -.533E+00 0.315E+00 -.287E+04 -.121E-01 0.139E-03 -.986E+00 0.162E-04 -.370E-04 -.102E-02
0.388E+00 -.541E+00 0.287E+04 -.354E+00 0.552E+00 -.287E+04 -.349E-01 -.129E-01 -.103E+01 0.993E-04 0.134E-04 -.107E-02
0.140E+01 -.132E+01 0.287E+04 -.139E+01 0.133E+01 -.287E+04 -.129E-01 -.124E-01 -.102E+01 0.117E-03 0.238E-04 -.105E-02
0.931E+00 0.147E+01 0.287E+04 -.941E+00 -.144E+01 -.287E+04 0.150E-01 -.276E-01 -.104E+01 -.145E-03 -.178E-04 -.115E-02
0.866E+00 0.151E+01 0.287E+04 -.851E+00 -.147E+01 -.287E+04 -.134E-01 -.353E-01 -.108E+01 -.107E-04 0.583E-04 -.111E-02
-.383E+00 0.215E+01 0.287E+04 0.399E+00 -.212E+01 -.287E+04 -.160E-01 -.382E-01 -.105E+01 0.321E-05 0.243E-04 -.108E-02
0.162E+01 0.623E+00 0.287E+04 -.161E+01 -.622E+00 -.287E+04 -.104E-01 0.251E-02 -.103E+01 -.104E-04 -.942E-04 -.110E-02
-.361E+00 -.183E+01 0.287E+04 0.361E+00 0.184E+01 -.286E+04 0.329E-02 -.703E-02 -.102E+01 0.129E-05 0.112E-03 -.108E-02
-.312E+00 -.136E+01 0.288E+04 0.279E+00 0.137E+01 -.287E+04 0.365E-01 -.140E-01 -.103E+01 -.152E-03 0.229E-04 -.111E-02
-.169E+01 -.758E+00 0.287E+04 0.166E+01 0.752E+00 -.287E+04 0.270E-01 0.586E-02 -.990E+00 -.134E-03 0.289E-04 -.103E-02
0.235E+00 -.174E+01 0.288E+04 -.233E+00 0.176E+01 -.288E+04 0.147E-02 -.222E-01 -.102E+01 0.145E-03 0.495E-05 -.105E-02
-.162E+01 0.109E+01 0.287E+04 0.162E+01 -.109E+01 -.287E+04 0.488E-02 0.421E-02 -.107E+01 -.715E-05 0.649E-04 -.107E-02
-.911E+00 0.109E+01 0.288E+04 0.922E+00 -.107E+01 -.287E+04 -.123E-01 -.207E-01 -.105E+01 0.113E-03 -.360E-04 -.108E-02
-.845E+00 0.748E+00 0.287E+04 0.844E+00 -.754E+00 -.287E+04 0.316E-02 0.533E-02 -.992E+00 0.283E-04 -.880E-04 -.107E-02
0.503E+00 0.445E+00 0.288E+04 -.511E+00 -.428E+00 -.288E+04 0.102E-01 -.164E-01 -.104E+01 0.283E-04 -.962E-04 -.114E-02
0.385E+00 -.193E+01 0.106E+04 -.391E+00 0.195E+01 -.106E+04 0.913E-02 -.214E-01 -.371E+00 -.168E-03 0.967E-04 -.403E-02
-.166E+01 0.485E+00 0.107E+04 0.166E+01 -.460E+00 -.107E+04 -.224E-02 -.286E-01 -.432E+00 -.108E-03 0.401E-04 -.409E-02
-.234E+01 -.231E+01 0.107E+04 0.234E+01 0.236E+01 -.107E+04 -.694E-03 -.436E-01 -.367E+00 0.214E-04 0.556E-04 -.407E-02
0.362E+01 0.619E+00 0.108E+04 -.361E+01 -.582E+00 -.108E+04 -.959E-03 -.386E-01 -.318E+00 -.784E-04 0.303E-04 -.402E-02
-.302E+00 0.136E+01 0.106E+04 0.298E+00 -.137E+01 -.106E+04 0.326E-02 0.107E-01 -.382E+00 -.592E-05 -.471E-04 -.401E-02
0.252E+01 0.376E+01 0.107E+04 -.250E+01 -.377E+01 -.107E+04 -.367E-01 0.829E-02 -.380E+00 0.119E-03 -.157E-03 -.400E-02
0.638E+00 -.130E+01 0.107E+04 -.614E+00 0.132E+01 -.107E+04 -.293E-01 -.163E-01 -.352E+00 0.528E-04 -.940E-04 -.404E-02
0.154E+01 0.223E+01 0.106E+04 -.148E+01 -.224E+01 -.106E+04 -.630E-01 0.533E-02 -.430E+00 -.101E-03 -.821E-04 -.408E-02
-.327E+01 0.487E+00 0.108E+04 0.325E+01 -.438E+00 -.107E+04 0.183E-01 -.474E-01 -.405E+00 0.223E-04 -.662E-05 -.405E-02
-.632E+00 -.529E+01 0.107E+04 0.639E+00 0.531E+01 -.107E+04 -.517E-02 -.162E-01 -.340E+00 0.939E-04 0.324E-04 -.401E-02
0.124E+01 0.751E+00 0.108E+04 -.124E+01 -.757E+00 -.108E+04 -.293E-02 0.972E-02 -.329E+00 0.163E-03 -.295E-04 -.395E-02
0.245E+01 -.509E+01 0.107E+04 -.245E+01 0.508E+01 -.107E+04 0.392E-02 -.230E-03 -.355E+00 0.531E-04 0.798E-04 -.398E-02
-.257E+01 0.347E+01 0.106E+04 0.257E+01 -.347E+01 -.106E+04 -.356E-02 0.770E-02 -.396E+00 -.433E-04 0.370E-04 -.406E-02
-.358E+00 0.487E+00 0.106E+04 0.340E+00 -.508E+00 -.106E+04 0.233E-01 0.191E-01 -.425E+00 -.103E-03 0.685E-04 -.402E-02
-.109E+01 0.496E+01 0.107E+04 0.104E+01 -.496E+01 -.107E+04 0.475E-01 0.250E-02 -.421E+00 0.254E-04 -.391E-04 -.397E-02
0.170E+00 -.253E+01 0.105E+04 -.163E+00 0.243E+01 -.105E+04 -.575E-02 0.994E-01 -.513E+00 0.563E-04 0.101E-04 -.404E-02
0.851E+01 0.169E+02 -.743E+03 -.847E+01 -.169E+02 0.742E+03 -.457E-01 0.149E-02 0.307E+00 0.992E-04 -.786E-04 -.390E-02
0.144E+02 -.501E+01 -.732E+03 -.144E+02 0.501E+01 0.732E+03 0.138E-01 0.720E-02 0.388E+00 0.105E-03 -.386E-05 -.385E-02
0.942E+01 0.945E+01 -.761E+03 -.946E+01 -.944E+01 0.761E+03 0.486E-01 -.866E-02 0.410E+00 0.612E-04 -.595E-04 -.388E-02
0.250E+01 -.346E+01 -.762E+03 -.252E+01 0.342E+01 0.762E+03 0.288E-01 0.365E-01 0.425E+00 -.806E-04 0.780E-04 -.397E-02
0.280E+01 0.134E+02 -.777E+03 -.277E+01 -.134E+02 0.777E+03 -.204E-01 0.774E-02 0.376E+00 -.990E-04 0.314E-04 -.394E-02
-.393E+01 -.574E+01 -.779E+03 0.392E+01 0.572E+01 0.779E+03 0.123E-01 0.116E-01 0.401E+00 -.445E-05 0.103E-03 -.402E-02
0.247E+01 0.587E+01 -.779E+03 -.247E+01 -.590E+01 0.779E+03 0.811E-03 0.149E-01 0.395E+00 0.126E-03 -.625E-04 -.397E-02
0.697E+01 -.597E+01 -.772E+03 -.695E+01 0.604E+01 0.771E+03 -.206E-01 -.690E-01 0.401E+00 -.865E-04 0.620E-04 -.390E-02
-.151E+02 -.714E+01 -.747E+03 0.151E+02 0.712E+01 0.747E+03 -.220E-01 0.253E-01 0.426E+00 -.113E-04 0.248E-04 -.409E-02
-.780E+01 0.137E+02 -.743E+03 0.790E+01 -.137E+02 0.742E+03 -.102E+00 0.113E-01 0.478E+00 -.887E-04 -.419E-04 -.404E-02
-.241E+01 -.768E+01 -.722E+03 0.238E+01 0.770E+01 0.722E+03 0.321E-01 -.130E-01 0.313E+00 -.123E-04 -.258E-04 -.401E-02
-.942E+01 0.533E+01 -.771E+03 0.939E+01 -.539E+01 0.771E+03 0.126E-01 0.739E-01 0.388E+00 -.731E-04 -.759E-05 -.403E-02
-.656E+01 -.150E+02 -.756E+03 0.657E+01 0.151E+02 0.755E+03 0.235E-03 -.838E-01 0.433E+00 0.167E-04 0.346E-04 -.405E-02
-.185E+01 -.168E+01 -.785E+03 0.182E+01 0.168E+01 0.784E+03 0.238E-01 -.510E-02 0.385E+00 0.150E-04 -.840E-04 -.399E-02
0.382E+01 -.190E+02 -.776E+03 -.381E+01 0.188E+02 0.776E+03 -.211E-02 0.130E+00 0.166E+00 0.740E-04 -.818E-06 -.391E-02
-.324E+01 0.594E+01 -.782E+03 0.326E+01 -.593E+01 0.782E+03 -.230E-01 -.840E-02 0.381E+00 -.425E-04 0.290E-04 -.397E-02
0.110E+02 0.577E+02 -.243E+04 -.108E+02 -.581E+02 0.243E+04 -.191E+00 0.421E+00 0.972E+00 -.138E-03 -.393E-04 -.108E-02
0.261E+02 0.573E+02 -.260E+04 -.261E+02 -.575E+02 0.260E+04 -.148E-01 0.148E+00 0.994E+00 0.217E-04 0.156E-04 -.108E-02
0.670E+02 0.565E+02 -.250E+04 -.675E+02 -.574E+02 0.250E+04 0.502E+00 0.868E+00 0.217E+01 0.987E-04 0.334E-05 -.102E-02
-.880E+01 0.654E+02 -.258E+04 0.882E+01 -.655E+02 0.258E+04 -.213E-01 0.437E-01 0.868E+00 -.113E-03 -.547E-04 -.106E-02
0.217E+02 -.807E+02 -.245E+04 -.213E+02 0.816E+02 0.245E+04 -.414E+00 -.862E+00 0.242E+01 -.422E-04 -.129E-04 -.979E-03
0.130E+02 -.247E+02 -.262E+04 -.130E+02 0.248E+02 0.262E+04 0.653E-01 -.100E+00 0.917E+00 -.106E-04 -.727E-04 -.102E-02
0.528E+02 -.258E+02 -.256E+04 -.532E+02 0.261E+02 0.256E+04 0.402E+00 -.234E+00 0.125E+01 0.838E-04 0.254E-04 -.105E-02
0.887E+01 0.682E+01 -.264E+04 -.889E+01 -.679E+01 0.264E+04 0.198E-01 -.328E-01 0.990E+00 -.178E-04 0.619E-04 -.110E-02
0.104E+02 0.155E+02 -.264E+04 -.105E+02 -.156E+02 0.263E+04 0.492E-01 0.112E+00 0.986E+00 0.121E-03 0.139E-04 -.107E-02
-.336E+01 0.121E+02 -.261E+04 0.324E+01 -.122E+02 0.261E+04 0.114E+00 0.178E-01 0.100E+01 0.106E-03 0.281E-04 -.103E-02
-.283E+02 0.181E+02 -.263E+04 0.283E+02 -.182E+02 0.262E+04 0.144E-01 0.296E-01 0.962E+00 -.300E-04 -.666E-04 -.104E-02
-.761E+02 0.223E+02 -.252E+04 0.761E+02 -.224E+02 0.252E+04 -.807E-01 0.978E-01 0.537E+00 -.592E-04 -.477E-04 -.103E-02
-.148E+02 -.255E+02 -.263E+04 0.149E+02 0.255E+02 0.263E+04 -.250E-01 -.393E-01 0.100E+01 0.834E-04 0.696E-04 -.114E-02
-.443E+02 -.781E+02 -.247E+04 0.446E+02 0.779E+02 0.247E+04 -.269E+00 0.854E-01 0.365E+00 -.112E-03 0.443E-04 -.108E-02
-.650E+01 -.539E+02 -.261E+04 0.659E+01 0.541E+02 0.261E+04 -.790E-01 -.172E+00 0.101E+01 -.544E-04 -.757E-04 -.108E-02
-.377E+02 -.283E+02 -.261E+04 0.378E+02 0.284E+02 0.261E+04 -.409E-01 -.501E-01 0.996E+00 0.720E-04 0.109E-03 -.110E-02
-.614E+01 0.210E+02 -.210E+03 0.467E+01 -.202E+02 0.201E+03 0.160E+01 -.153E+01 0.815E+01 -.161E-04 0.693E-05 0.147E-03
-.371E+02 -.739E+01 -.241E+03 0.390E+02 0.679E+01 0.237E+03 -.178E+01 0.329E+00 0.500E+01 -.142E-04 -.110E-04 0.134E-03
-.251E+02 0.371E+02 -.316E+03 0.306E+02 -.405E+02 0.320E+03 -.587E+01 0.373E+01 -.334E+01 0.245E-04 -.134E-04 0.135E-03
0.234E+02 -.888E+02 -.337E+03 -.238E+02 0.960E+02 0.340E+03 0.361E+00 -.738E+01 -.340E+01 0.175E-04 -.950E-05 0.117E-03
-.747E+02 -.207E+03 -.166E+04 0.592E+02 0.231E+03 0.166E+04 0.153E+02 -.234E+02 0.154E+00 -.486E-04 -.893E-04 0.828E-03
0.165E+03 -.647E+01 -.181E+04 -.192E+03 -.124E+02 0.178E+04 0.278E+02 0.191E+02 0.267E+02 0.983E-04 -.845E-04 0.732E-03
-.187E+03 0.246E+03 -.169E+04 0.210E+03 -.276E+03 0.171E+04 -.240E+02 0.295E+02 -.230E+02 -.129E-03 0.763E-04 0.763E-03
0.260E+03 0.473E+02 -.168E+04 -.306E+03 -.504E+02 0.169E+04 0.468E+02 0.234E+01 -.793E+01 0.646E-04 -.505E-04 0.746E-03
-.167E+03 -.545E+02 -.178E+04 0.170E+03 0.616E+02 0.180E+04 -.329E+01 -.688E+01 -.179E+02 -.653E-04 -.687E-04 0.735E-03
-----------------------------------------------------------------------------------------------
-.569E+02 -.160E+02 0.149E+02 0.313E-12 0.000E+00 0.111E-10 0.569E+02 0.160E+02 -.147E+02 -.610E-04 -.248E-03 -.158E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00071 6.36599 0.02079 0.001465 -0.003235 -0.002971
9.61769 8.76685 0.01672 0.002912 -0.001446 0.007303
8.23163 6.36691 0.02265 -0.000319 -0.001919 -0.012256
6.84370 8.76693 0.02959 0.000845 -0.001376 -0.004160
12.38528 3.96451 0.02144 0.004390 -0.000993 -0.001511
11.00259 1.56224 0.03145 0.001540 -0.000071 0.000358
9.61703 3.96468 0.02486 -0.000175 -0.001644 -0.009857
2.68731 1.56456 0.01951 -0.000718 0.003607 -0.006973
15.15920 8.76651 0.03416 0.003457 -0.001678 0.002714
13.77095 6.36778 0.01793 0.004049 -0.002153 -0.000870
12.38600 8.76625 0.02377 0.002648 0.000136 0.007228
5.45820 6.36674 0.01909 0.003171 -0.004124 -0.006758
8.23002 1.56261 0.02769 0.001183 0.002406 -0.002311
6.84623 3.96374 0.02247 -0.000814 0.001743 -0.002448
5.45911 1.56307 0.02524 0.001308 -0.000654 -0.004613
4.07221 3.96403 0.01619 0.002402 0.001090 -0.009125
12.38626 7.16076 2.31812 0.002599 -0.003566 -0.006510
11.00166 4.75684 2.31979 0.000711 -0.003814 -0.014847
9.61698 7.16386 2.31600 -0.004737 -0.000864 -0.005854
13.77177 4.75951 2.30651 0.005252 -0.001512 -0.001125
11.00204 9.56019 2.32398 -0.000741 0.001131 -0.000881
4.07434 2.35959 2.31639 -0.009408 -0.003450 -0.022503
8.23341 9.56428 2.31599 -0.004950 0.004644 -0.011918
12.39012 2.35514 2.32129 0.002738 0.002142 0.000143
8.23080 4.75981 2.31552 -0.005672 0.001758 -0.002328
6.84193 7.16029 2.31816 0.002082 0.000074 0.000675
5.45736 4.75795 2.30838 -0.001783 0.004180 -0.005621
15.15943 7.15822 2.32011 0.004248 -0.002123 -0.001316
9.61825 2.35402 2.32330 0.001047 0.002614 -0.005195
13.77192 9.55968 2.32798 0.004642 -0.001756 -0.004223
6.84460 2.35788 2.32228 -0.002520 -0.000250 -0.010001
16.54582 9.55233 2.33823 0.001791 -0.003675 -0.000786
5.45964 3.14958 4.57114 -0.003706 -0.001598 -0.020859
4.06709 5.55013 4.55455 0.006781 0.004933 0.010892
2.67888 3.14958 4.56851 0.000665 0.002180 -0.001712
12.38172 5.54901 4.56851 0.000666 -0.000771 -0.009301
6.84535 0.75458 4.58692 0.002320 0.004063 -0.008237
11.00032 7.95488 4.58166 0.000325 -0.001669 -0.010960
4.07080 0.75667 4.58125 -0.001723 -0.006665 -0.009396
13.77217 7.96022 4.57838 -0.001684 -0.005864 0.000617
9.61913 5.55119 4.56954 -0.017817 0.003800 0.011623
8.24005 3.14919 4.57311 -0.010452 0.006273 0.004870
6.84257 5.55323 4.56159 -0.000251 -0.000370 0.032708
11.00163 3.14430 4.58226 -0.018291 0.017631 0.008333
8.22907 7.96755 4.56679 0.002673 -0.039147 0.028676
1.29723 0.75140 4.58763 -0.002606 -0.003778 -0.013419
5.45771 7.94455 4.59981 0.000020 -0.020956 0.016921
9.61750 0.74932 4.59268 -0.004570 0.001608 -0.005544
6.84920 3.93205 6.84757 0.010981 -0.000141 0.017299
5.45361 1.54034 6.88393 0.016890 0.018470 -0.022076
4.04757 3.92956 6.83273 0.023423 -0.026058 -0.027814
8.22907 1.54399 6.89116 -0.004884 0.008052 -0.017823
5.45133 6.33811 6.86584 -0.011127 -0.032052 0.046058
15.15105 8.75071 6.89469 -0.001157 -0.000041 -0.013572
13.75067 6.35451 6.84081 -0.009263 -0.002288 -0.007749
12.38211 8.75195 6.88684 -0.004711 0.006292 -0.017240
2.67661 1.54126 6.88365 0.002024 -0.005540 -0.019862
12.37531 3.94621 6.87727 -0.012002 -0.002153 -0.020129
10.99629 1.54556 6.89462 -0.011647 0.009723 -0.027378
9.61877 3.94578 6.88478 -0.037973 0.014240 0.038492
9.61379 8.75306 6.88127 -0.013608 -0.023464 -0.027906
8.24099 6.36062 6.83910 -0.022182 -0.095201 0.150763
6.84498 8.75328 6.88857 0.005356 -0.023355 -0.028095
10.99887 6.35161 6.87950 -0.012632 -0.010188 -0.028008
8.40513 3.47627 9.61631 0.118871 -0.661558 -1.022919
8.15933 5.28707 8.80798 0.071135 -0.272201 1.334347
5.52366 4.87027 9.61791 -0.322194 0.287189 0.064211
4.73196 6.21577 9.60156 -0.066181 -0.196717 0.043707
7.77527 5.39785 9.78984 -0.166141 1.294398 -0.564211
4.75655 5.33111 9.18020 0.335661 0.217613 0.141858
8.60332 3.28683 10.54546 -0.698650 0.078267 1.308180
6.29998 4.47645 11.37846 1.076510 -0.743182 0.230164
7.76816 4.58900 11.22779 -0.241493 0.215003 -1.426969
-----------------------------------------------------------------------------------
total drift: -0.000438 -0.000207 -0.000409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4561074544 eV
energy without entropy= -454.4554117168 energy(sigma->0) = -454.45587554
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 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 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.792
52 0.375 0.215 7.202 7.792
53 0.360 0.216 7.201 7.777
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.792
62 0.381 0.224 7.210 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.203 7.792
65 1.187 0.680 0.380 2.247
66 1.042 0.593 0.281 1.916
67 1.135 0.634 0.338 2.106
68 1.169 0.617 0.347 2.133
69 0.149 0.637 0.000 0.785
70 0.148 0.638 0.000 0.785
71 0.152 0.630 0.000 0.781
72 0.154 0.624 0.000 0.778
73 0.526 0.659 0.093 1.278
--------------------------------------------------
tot 29.34 21.31 462.27 512.93
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 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5784.311
User time (sec): 4671.977
System time (sec): 1112.334
Elapsed time (sec): 5797.558
Maximum memory used (kb): 216440.
Average memory used (kb): N/A
Minor page faults: 156212
Major page faults: 0
Voluntary context switches: 3453