iterations/neb1_max2_image05_iter37_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 2024.09.30 13:44:34
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 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 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 8 2.77 6 2.77 1 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 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 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 2.77 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 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 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 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 29 2.77 20 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 38 2.77 17 2.77 23 2.77 41 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.76 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 24 2.77 27 2.77 31 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 20 2.77 29 2.77 18 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 14 2.79 7 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 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 20 2.77 26 2.77 25 2.77 31 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 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 48 2.77 21 2.77 17 2.77 31 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 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 37 2.77
29 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 23 2.77 30 2.77 47 2.77 29 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 37 2.77 39 2.77 43 2.77 34 2.77 27 2.77 35 2.78
42 2.78 51 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.77
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.77 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 33 2.77 40 2.77 21 2.77 42 2.77 48 2.77 38 2.77 31 2.77
39 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 39 2.77 37 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.77 21 2.77 33 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 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.77 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77
62 2.78 45 2.78 64 2.80 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
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 41 2.77 34 2.77 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 48 2.77 35 2.77 24 2.77 36 2.77 41 2.77
18 2.78 58 2.79 59 2.81 60 2.81
45 0.328 0.829 0.157- 26 2.76 23 2.76 19 2.76 46 2.76 39 2.77 38 2.77 47 2.77 43 2.78
41 2.78 62 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78
47 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.828 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 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 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- 52 2.76 60 2.76 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.77 50 2.77 33 2.78 53 2.78 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 2.77 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 51 2.78 63 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 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 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.77 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 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.81 42 2.81
41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.77 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.80
62 0.412 0.662 0.236- 66 2.33 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 45 2.79 53 2.79
43 2.79 49 2.79
63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.80
36 2.81
65 0.584 0.354 0.331- 71 0.99 66 2.03
66 0.468 0.552 0.307- 69 1.01 65 2.03 62 2.33
67 0.243 0.509 0.331- 70 0.98 68 1.54
68 0.101 0.645 0.330- 70 0.97 67 1.54
69 0.404 0.565 0.333- 66 1.01
70 0.151 0.553 0.317- 68 0.97 67 0.98
71 0.595 0.344 0.365- 65 0.99
72 0.348 0.458 0.395-
73 0.461 0.486 0.384-
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)
0.660828290 0.662976590 0.000673010
0.411041540 0.913050640 0.000585260
0.410975890 0.663079020 0.000643320
0.160812640 0.913075540 0.000918090
0.910818570 0.412892700 0.000712960
0.911126120 0.162728700 0.001057360
0.661034610 0.412888630 0.000749980
0.160960160 0.163023570 0.000651720
0.910902800 0.913013730 0.001116680
0.910632330 0.663152170 0.000581060
0.660789360 0.912996150 0.000832320
0.160881170 0.663035830 0.000554800
0.661005170 0.162773380 0.000913700
0.411117890 0.412843560 0.000701480
0.411066840 0.162788640 0.000835320
0.160957420 0.412872700 0.000508780
0.744423680 0.745768450 0.079740550
0.744660160 0.495453680 0.079749830
0.494361980 0.746135150 0.079643750
0.994506660 0.495736370 0.079412840
0.494537370 0.995744210 0.079963920
0.244626170 0.245828980 0.079683890
0.244557470 0.996164040 0.079666510
0.995014510 0.245481110 0.079901850
0.494474700 0.495831420 0.079618950
0.244356640 0.745804960 0.079705590
0.244486940 0.495696040 0.079410680
0.994668620 0.745559100 0.079784430
0.744952240 0.245324140 0.079911180
0.744479090 0.995679410 0.080080620
0.494557810 0.245642260 0.079855070
0.994999020 0.994993920 0.080390100
0.328380430 0.328246240 0.157251650
0.077908040 0.578284820 0.156800960
0.077777140 0.328246460 0.157323730
0.827886870 0.578035780 0.157180760
0.578128860 0.078745650 0.157806750
0.578019620 0.828592160 0.157605220
0.327853210 0.078808090 0.157635340
0.827734690 0.829083790 0.157537650
0.578323820 0.578328720 0.157277620
0.579020320 0.328222350 0.157355760
0.328078380 0.578522750 0.157052930
0.828330030 0.327883270 0.157667890
0.327666140 0.829395810 0.157234430
0.077948160 0.078401930 0.157796690
0.078571080 0.827554830 0.158191970
0.828367320 0.078258870 0.157976050
0.413002730 0.409756170 0.235674150
0.411766710 0.160835970 0.236843480
0.160841190 0.409508790 0.235236170
0.661699780 0.161187770 0.237092470
0.161636700 0.660278900 0.236231630
0.910903970 0.911613270 0.237175290
0.909294860 0.662052000 0.235443960
0.660965780 0.911814820 0.236930930
0.161288790 0.160661770 0.236846950
0.910640480 0.411179080 0.236607150
0.911192960 0.161306920 0.237102490
0.661609080 0.411261230 0.237109000
0.411365580 0.911528170 0.236696760
0.412230800 0.662152050 0.235591210
0.161788880 0.911503420 0.236885240
0.661248720 0.661529780 0.236631090
0.583932220 0.353579340 0.330982040
0.468327820 0.551515450 0.306798180
0.243426720 0.509457280 0.331223470
0.101492170 0.645434870 0.330449620
0.404080720 0.564966380 0.333340260
0.151218510 0.553187600 0.316611510
0.594911610 0.343518240 0.364730570
0.347792010 0.458250300 0.394829380
0.460897360 0.485593540 0.384467390
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)
0.66082829 0.66297659 0.00067301
0.41104154 0.91305064 0.00058526
0.41097589 0.66307902 0.00064332
0.16081264 0.91307554 0.00091809
0.91081857 0.41289270 0.00071296
0.91112612 0.16272870 0.00105736
0.66103461 0.41288863 0.00074998
0.16096016 0.16302357 0.00065172
0.91090280 0.91301373 0.00111668
0.91063233 0.66315217 0.00058106
0.66078936 0.91299615 0.00083232
0.16088117 0.66303583 0.00055480
0.66100517 0.16277338 0.00091370
0.41111789 0.41284356 0.00070148
0.41106684 0.16278864 0.00083532
0.16095742 0.41287270 0.00050878
0.74442368 0.74576845 0.07974055
0.74466016 0.49545368 0.07974983
0.49436198 0.74613515 0.07964375
0.99450666 0.49573637 0.07941284
0.49453737 0.99574421 0.07996392
0.24462617 0.24582898 0.07968389
0.24455747 0.99616404 0.07966651
0.99501451 0.24548111 0.07990185
0.49447470 0.49583142 0.07961895
0.24435664 0.74580496 0.07970559
0.24448694 0.49569604 0.07941068
0.99466862 0.74555910 0.07978443
0.74495224 0.24532414 0.07991118
0.74447909 0.99567941 0.08008062
0.49455781 0.24564226 0.07985507
0.99499902 0.99499392 0.08039010
0.32838043 0.32824624 0.15725165
0.07790804 0.57828482 0.15680096
0.07777714 0.32824646 0.15732373
0.82788687 0.57803578 0.15718076
0.57812886 0.07874565 0.15780675
0.57801962 0.82859216 0.15760522
0.32785321 0.07880809 0.15763534
0.82773469 0.82908379 0.15753765
0.57832382 0.57832872 0.15727762
0.57902032 0.32822235 0.15735576
0.32807838 0.57852275 0.15705293
0.82833003 0.32788327 0.15766789
0.32766614 0.82939581 0.15723443
0.07794816 0.07840193 0.15779669
0.07857108 0.82755483 0.15819197
0.82836732 0.07825887 0.15797605
0.41300273 0.40975617 0.23567415
0.41176671 0.16083597 0.23684348
0.16084119 0.40950879 0.23523617
0.66169978 0.16118777 0.23709247
0.16163670 0.66027890 0.23623163
0.91090397 0.91161327 0.23717529
0.90929486 0.66205200 0.23544396
0.66096578 0.91181482 0.23693093
0.16128879 0.16066177 0.23684695
0.91064048 0.41117908 0.23660715
0.91119296 0.16130692 0.23710249
0.66160908 0.41126123 0.23710900
0.41136558 0.91152817 0.23669676
0.41223080 0.66215205 0.23559121
0.16178888 0.91150342 0.23688524
0.66124872 0.66152978 0.23663109
0.58393222 0.35357934 0.33098204
0.46832782 0.55151545 0.30679818
0.24342672 0.50945728 0.33122347
0.10149217 0.64543487 0.33044962
0.40408072 0.56496638 0.33334026
0.15121851 0.55318760 0.31661151
0.59491161 0.34351824 0.36473057
0.34779201 0.45825030 0.39482938
0.46089736 0.48559354 0.38446739
position of ions in cartesian coordinates (Angst):
11.00171331 6.36559376 0.01955256
9.61862563 8.76668882 0.01700321
8.23219285 6.36657725 0.01869000
6.84450117 8.76692790 0.02667273
12.38700296 3.96440423 0.02071321
11.00364136 1.56244551 0.03071886
9.61765090 3.96436515 0.02178873
2.68826186 1.56527672 0.01893404
15.16033224 8.76633443 0.03244225
13.77223875 6.36727960 0.01688119
12.38725238 8.76616563 0.02418090
5.45917857 6.36616256 0.01611828
8.23082337 1.56287451 0.02654519
6.84659967 3.96393241 0.02037969
5.45986699 1.56302103 0.02426806
4.07325739 3.96421220 0.01478129
12.38747940 7.16052281 2.31665534
11.00249406 4.75711647 2.31692495
9.61710341 7.16404369 2.31384307
13.77408400 4.75983073 2.30713457
11.00274304 9.56067413 2.32314478
4.07488601 2.36033586 2.31500923
8.23356849 9.56470514 2.31450430
12.39243721 2.35699578 2.32134149
8.23080716 4.76074335 2.31312257
6.84348911 7.16087336 2.31563967
5.45846769 4.75944350 2.30707182
15.16075920 7.15851273 2.31793016
9.61915197 2.35548862 2.32161255
13.77346238 9.56005195 2.32653519
6.84481774 2.35854306 2.31998242
16.54715152 9.55347019 2.33552633
5.46033690 3.15166817 4.56853978
4.06945097 5.55242266 4.55544615
2.68192480 3.15167028 4.57063388
12.38300983 5.55003150 4.56648025
6.84617867 0.75607921 4.58466677
11.00170343 7.95575766 4.57881184
4.07174400 0.75667873 4.57968690
13.77299447 7.96047806 4.57684877
9.61775345 5.55284417 4.56929427
8.23902356 3.15143879 4.57156443
6.84438317 5.55470716 4.56276648
11.00121542 3.14818310 4.58063256
8.23051472 7.96347394 4.56803950
1.29882046 0.75277897 4.58437451
5.45861762 7.94579770 4.59585834
9.61784872 0.75140538 4.58958535
6.85038191 3.93428872 6.84690259
5.45680185 1.54427240 6.88087445
4.05332110 3.93191349 6.83417821
8.22973469 1.54765022 6.88810821
5.45227215 6.33969179 6.86309873
15.15258183 8.75288786 6.89051433
13.75131161 6.35671628 6.84021501
12.38265969 8.75482305 6.88341508
2.67881283 1.54259981 6.88097526
12.37552913 3.94795084 6.87400849
10.99650084 1.54879424 6.88839931
9.61499859 3.94873961 6.88858844
9.61377850 8.75207077 6.87661188
8.24096730 6.35767691 6.84449298
6.84660967 8.75183313 6.88208767
10.99835426 6.35170216 6.87470400
8.43404648 3.39490485 9.61582671
8.24960093 5.29539559 8.91322724
5.52299787 4.89157254 9.62284083
4.70316871 6.19716630 9.60035862
7.61186438 5.42454518 9.68433869
4.74311157 5.31145079 9.19832815
8.50000067 3.29830283 10.59630292
6.39622200 4.39990687 11.47074596
7.80178543 4.66244398 11.16970515
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4614 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4226253E+04 (-0.2538979E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.576569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849995
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404385.64949730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92095550
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00010959
eigenvalues EBANDS = 2472.38276489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.25313817 eV
energy without entropy = 4226.25302858 energy(sigma->0) = 4226.25310164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4331014E+04 (-0.3928817E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.576569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849995
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404385.64949730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92095550
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00031646
eigenvalues EBANDS = -1858.63050242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.76055519 eV
energy without entropy = -104.76023873 energy(sigma->0) = -104.76044970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3218021E+03 (-0.3015163E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.576569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849995
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404385.64949730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92095550
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00654342
eigenvalues EBANDS = -2180.43942404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56261693 eV
energy without entropy = -426.56916035 energy(sigma->0) = -426.56479807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8492023E+01 (-0.8390680E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.576569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849995
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404385.64949730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92095550
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00968177
eigenvalues EBANDS = -2188.93458503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05463958 eV
energy without entropy = -435.06432134 energy(sigma->0) = -435.05786683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2955827E+00 (-0.2946779E+00)
number of electron 674.0000009 magnetization 69.7812106
augmentation part 188.7185302 magnetization 54.6792333
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.576569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99187E+01 rms(broyden)= 0.99182E+01
rms(prec ) = 0.99868E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849995
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404385.64949730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92095550
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00973038
eigenvalues EBANDS = -2189.23021632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.35022224 eV
energy without entropy = -435.35995263 energy(sigma->0) = -435.35346570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9675
total energy-change (2. order) : 0.5744095E+02 (-0.1149807E+02)
number of electron 674.0000010 magnetization 66.5435850
augmentation part 198.5427366 magnetization 47.9195212
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.141666 electrons x Angstroem
Tr[quadrupol] -14337.161952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction 1.213518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67918E+01 rms(broyden)= 0.67917E+01
rms(prec ) = 0.70043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86525805
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403653.75186417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.51236348
PAW double counting = 52046.94157552 -50338.08079086
entropy T*S EENTRO = 0.00169548
eigenvalues EBANDS = -2783.48589517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.90927583 eV
energy without entropy = -377.91097131 energy(sigma->0) = -377.90984099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10073
total energy-change (2. order) :-0.1442204E+03 (-0.1803994E+02)
number of electron 674.0000010 magnetization 63.6946125
augmentation part 193.7902811 magnetization 52.3458556
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.142722 electrons x Angstroem
Tr[quadrupol] -14357.662904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.134320 eV
added-field ion interaction -43.927081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94264E+01 rms(broyden)= 0.94262E+01
rms(prec ) = 0.10884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
1.3692 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.59092583
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404433.56425332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.46791580
PAW double counting = 57059.90043605 -55396.14859176
entropy T*S EENTRO = -0.00806834
eigenvalues EBANDS = -2043.45640184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.12965574 eV
energy without entropy = -522.12158740 energy(sigma->0) = -522.12696629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) : 0.7794346E+02 (-0.7968378E+01)
number of electron 674.0000010 magnetization 62.2765302
augmentation part 199.6081474 magnetization 48.9252274
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.075521 electrons x Angstroem
Tr[quadrupol] -14351.959822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.126027 eV
added-field ion interaction 67.319836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64534E+01 rms(broyden)= 0.64530E+01
rms(prec ) = 0.81274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
1.6467 0.4963 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.84613601
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403929.52807446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45958703
PAW double counting = 60059.83070813 -58429.40076438
entropy T*S EENTRO = -0.00493935
eigenvalues EBANDS = -2551.47722819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18619337 eV
energy without entropy = -444.18125402 energy(sigma->0) = -444.18454692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.9680306E+01 (-0.4383558E+01)
number of electron 674.0000009 magnetization 60.1405277
augmentation part 199.8573513 magnetization 47.2604820
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.229100 electrons x Angstroem
Tr[quadrupol] -14340.027351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.145368 eV
added-field ion interaction -58.999540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70425E+01 rms(broyden)= 0.70421E+01
rms(prec ) = 0.98422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8034
2.0716 0.7117 0.3041 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.50741933
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403728.45796504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81959775
PAW double counting = 60932.93468644 -59311.20382120
entropy T*S EENTRO = 0.01317790
eigenvalues EBANDS = -2627.56797644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.86649942 eV
energy without entropy = -453.87967731 energy(sigma->0) = -453.87089205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) : 0.5540331E+02 (-0.4516948E+01)
number of electron 674.0000010 magnetization 58.0675079
augmentation part 201.2957052 magnetization 39.9312168
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.130491 electrons x Angstroem
Tr[quadrupol] -14352.132366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037389 eV
added-field ion interaction 26.548728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44920E+01 rms(broyden)= 0.44916E+01
rms(prec ) = 0.53114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7491
2.2729 0.7554 0.3442 0.2676 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.16366578
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403934.26660708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.66134927
PAW double counting = 61898.80821393 -60285.56248636
entropy T*S EENTRO = 0.00149771
eigenvalues EBANDS = -2444.35720302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.46318795 eV
energy without entropy = -398.46468565 energy(sigma->0) = -398.46368718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9618
total energy-change (2. order) : 0.2088152E+02 (-0.8110210E+00)
number of electron 674.0000010 magnetization 57.1053483
augmentation part 201.1332411 magnetization 41.4875825
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.197927 electrons x Angstroem
Tr[quadrupol] -14352.044334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001146 eV
added-field ion interaction 4.057615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26084E+01 rms(broyden)= 0.26083E+01
rms(prec ) = 0.29111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.9920 0.7925 0.7925 0.2894 0.2894 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70879570
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403988.26679206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02426717
PAW double counting = 62514.51305800 -60905.21973716
entropy T*S EENTRO = 0.00785598
eigenvalues EBANDS = -2343.43750113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.58167168 eV
energy without entropy = -377.58952766 energy(sigma->0) = -377.58429034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) : 0.1340694E+01 (-0.5702500E+00)
number of electron 674.0000010 magnetization 56.1399893
augmentation part 201.1287098 magnetization 40.9442637
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.164994 electrons x Angstroem
Tr[quadrupol] -14350.108508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction 3.874750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21866E+01 rms(broyden)= 0.21865E+01
rms(prec ) = 0.25581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.9235 0.8456 0.8456 0.4087 0.2684 0.2684 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52628062
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403949.46365826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.09601390
PAW double counting = 61858.31626275 -60240.03924561
entropy T*S EENTRO = -0.00525019
eigenvalues EBANDS = -2390.75976241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.24097736 eV
energy without entropy = -376.23572717 energy(sigma->0) = -376.23922730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.3911463E+00 (-0.2262998E+00)
number of electron 674.0000010 magnetization 54.7685422
augmentation part 200.9106472 magnetization 38.6128691
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.025770 electrons x Angstroem
Tr[quadrupol] -14349.424876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.451405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13335E+01 rms(broyden)= 0.13334E+01
rms(prec ) = 0.14277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
1.9817 0.8925 0.8925 0.6664 0.2816 0.2816 0.1078 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10371238
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403949.37083557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.18101194
PAW double counting = 61794.67539876 -60174.76932617
entropy T*S EENTRO = -0.00165412
eigenvalues EBANDS = -2386.75652008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84983103 eV
energy without entropy = -375.84817691 energy(sigma->0) = -375.84927966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.2565550E+01 (-0.1046962E+00)
number of electron 674.0000010 magnetization 53.0803721
augmentation part 200.8390380 magnetization 36.7101134
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.167796 electrons x Angstroem
Tr[quadrupol] -14349.469444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000824 eV
added-field ion interaction -2.939281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11213E+01 rms(broyden)= 0.11213E+01
rms(prec ) = 0.12112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
2.0022 0.9817 0.9817 0.6452 0.1078 0.3038 0.3038 0.2397 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71222233
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403966.29471269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80433968
PAW double counting = 61932.22104606 -60313.10903999
entropy T*S EENTRO = -0.01096135
eigenvalues EBANDS = -2365.82665699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.41538111 eV
energy without entropy = -378.40441976 energy(sigma->0) = -378.41172732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.4692178E+01 (-0.1057993E+00)
number of electron 674.0000010 magnetization 50.6800818
augmentation part 200.7447046 magnetization 34.1427800
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.219473 electrons x Angstroem
Tr[quadrupol] -14349.721037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001409 eV
added-field ion interaction -4.499331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11511E+01 rms(broyden)= 0.11510E+01
rms(prec ) = 0.13496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
1.9930 1.1039 1.1039 0.5513 0.5227 0.5227 0.2776 0.2776 0.1078 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15158650
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403986.32844298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23841479
PAW double counting = 61952.24812316 -60332.44387200
entropy T*S EENTRO = 0.00217756
eigenvalues EBANDS = -2347.06392806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10755919 eV
energy without entropy = -383.10973675 energy(sigma->0) = -383.10828505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.5328049E+01 (-0.2241853E+00)
number of electron 674.0000010 magnetization 47.4075313
augmentation part 200.4030906 magnetization 31.9042391
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.080257 electrons x Angstroem
Tr[quadrupol] -14350.375482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -1.405855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94298E+00 rms(broyden)= 0.94296E+00
rms(prec ) = 0.10070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
1.9787 1.4116 1.4116 0.9828 0.5779 0.5779 0.2815 0.2815 0.1078 0.2331
0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24628381
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404016.19616644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.22853194
PAW double counting = 61857.46493468 -60235.40090049
entropy T*S EENTRO = 0.00606560
eigenvalues EBANDS = -2324.87273874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43560781 eV
energy without entropy = -388.44167341 energy(sigma->0) = -388.43762968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) :-0.5718921E+01 (-0.1664460E+00)
number of electron 674.0000010 magnetization 46.0783398
augmentation part 200.1699750 magnetization 31.3476144
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.083487 electrons x Angstroem
Tr[quadrupol] -14351.063862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 1.213339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82985E+00 rms(broyden)= 0.82982E+00
rms(prec ) = 0.88590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
2.0107 1.4417 1.4417 1.0156 0.5246 0.5246 0.4212 0.1078 0.2810 0.2810
0.2002 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86546231
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404044.69291596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.54240944
PAW double counting = 61782.71318706 -60158.96133107
entropy T*S EENTRO = -0.00207474
eigenvalues EBANDS = -2302.70764804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.15452915 eV
energy without entropy = -394.15245441 energy(sigma->0) = -394.15383757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10140
total energy-change (2. order) :-0.9954275E+00 (-0.2713065E-01)
number of electron 674.0000010 magnetization 43.0657901
augmentation part 200.1319699 magnetization 28.5545483
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.071894 electrons x Angstroem
Tr[quadrupol] -14351.106458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 0.830358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70066E+00 rms(broyden)= 0.70065E+00
rms(prec ) = 0.73360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
1.9893 1.9893 0.9861 0.9861 0.7659 0.7659 0.6572 0.1078 0.2804 0.2804
0.2870 0.2279 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48253380
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404048.58479702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.96025853
PAW double counting = 61775.61125561 -60151.73350424
entropy T*S EENTRO = -0.00414947
eigenvalues EBANDS = -2298.96993567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.14995662 eV
energy without entropy = -395.14580715 energy(sigma->0) = -395.14857347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.2951873E+01 (-0.7670562E-01)
number of electron 674.0000010 magnetization 40.2414883
augmentation part 200.1574054 magnetization 26.7213525
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.028020 electrons x Angstroem
Tr[quadrupol] -14351.023125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.156420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66482E+00 rms(broyden)= 0.66481E+00
rms(prec ) = 0.69378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7526
2.3020 2.3020 0.9410 0.9410 0.8439 0.8439 0.6359 0.1078 0.3756 0.2815
0.2815 0.2591 0.2006 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80872400
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404045.88688811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.11256165
PAW double counting = 61722.46448225 -60098.12391316
entropy T*S EENTRO = -0.00764513
eigenvalues EBANDS = -2302.55753333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.10182999 eV
energy without entropy = -398.09418486 energy(sigma->0) = -398.09928161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.2467653E+01 (-0.7134947E-01)
number of electron 674.0000010 magnetization 39.3506636
augmentation part 200.1619808 magnetization 26.9124193
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.014712 electrons x Angstroem
Tr[quadrupol] -14351.028676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.477180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61556E+00 rms(broyden)= 0.61555E+00
rms(prec ) = 0.65704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.3120 2.3120 0.9591 0.9591 0.8699 0.8699 0.5747 0.3778 0.1078 0.2821
0.2821 0.2644 0.2121 0.2121 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17514036
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404043.10081163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.53954527
PAW double counting = 61661.38483950 -60036.44236685
entropy T*S EENTRO = -0.01860828
eigenvalues EBANDS = -2306.19560322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.56948301 eV
energy without entropy = -400.55087474 energy(sigma->0) = -400.56328025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10501
total energy-change (2. order) :-0.7015078E+00 (-0.9238026E-02)
number of electron 674.0000010 magnetization 37.4548455
augmentation part 200.1573452 magnetization 25.4138122
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.025460 electrons x Angstroem
Tr[quadrupol] -14351.094567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.205600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58209E+00 rms(broyden)= 0.58209E+00
rms(prec ) = 0.61550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
2.3335 2.3335 1.0312 1.0312 0.9284 0.9284 0.5827 0.5255 0.5255 0.1078
0.2809 0.2809 0.3090 0.2461 0.2000 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44670803
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404042.44068043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97948385
PAW double counting = 61653.35189722 -60028.36707375
entropy T*S EENTRO = -0.02217368
eigenvalues EBANDS = -2306.30753392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.27099084 eV
energy without entropy = -401.24881716 energy(sigma->0) = -401.26359961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.1627605E+01 (-0.2827923E-01)
number of electron 674.0000010 magnetization 31.9127516
augmentation part 200.1341547 magnetization 20.7186924
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.012199 electrons x Angstroem
Tr[quadrupol] -14351.321378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.577666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54839E+00 rms(broyden)= 0.54839E+00
rms(prec ) = 0.56647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
3.5238 1.9322 1.4590 1.4590 0.9983 0.9983 0.6610 0.6045 0.6045 0.1078
0.3433 0.2813 0.2813 0.2617 0.2298 0.1992 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07465688
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404043.34387108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.62856789
PAW double counting = 61658.72431810 -60033.96803757
entropy T*S EENTRO = -0.02058662
eigenvalues EBANDS = -2306.08202539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.89859596 eV
energy without entropy = -402.87800934 energy(sigma->0) = -402.89173375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14143
total energy-change (2. order) :-0.3994097E+01 (-0.1662964E+00)
number of electron 674.0000010 magnetization 27.3593552
augmentation part 200.0567271 magnetization 18.2875911
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.017631 electrons x Angstroem
Tr[quadrupol] -14351.787520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.834885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49328E+00 rms(broyden)= 0.49326E+00
rms(prec ) = 0.50746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
5.0704 2.0217 1.5312 1.5312 0.9513 0.9513 0.7375 0.6260 0.6260 0.4460
0.1078 0.2807 0.2807 0.3153 0.2536 0.2262 0.2013 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48720264
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404041.16833814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.27989398
PAW double counting = 61660.52963009 -60036.49520027
entropy T*S EENTRO = -0.01442888
eigenvalues EBANDS = -2309.59983381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.89269256 eV
energy without entropy = -406.87826368 energy(sigma->0) = -406.88788293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13849
total energy-change (2. order) :-0.3309311E+01 (-0.1005087E+00)
number of electron 674.0000010 magnetization 23.9942331
augmentation part 200.0119286 magnetization 16.9243329
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.011053 electrons x Angstroem
Tr[quadrupol] -14351.730349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.457452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57905E+00 rms(broyden)= 0.57904E+00
rms(prec ) = 0.60759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
6.1301 2.0662 1.5742 1.5742 0.9629 0.9629 0.7409 0.6534 0.6534 0.4375
0.1078 0.3479 0.2806 0.2806 0.2556 0.2556 0.2159 0.2002 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10977520
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404026.39548896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43141038
PAW double counting = 61601.40190803 -59977.55334444
entropy T*S EENTRO = -0.02631114
eigenvalues EBANDS = -2324.25833414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20200323 eV
energy without entropy = -410.17569210 energy(sigma->0) = -410.19323285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12616
total energy-change (2. order) :-0.1827769E+01 (-0.4822733E-01)
number of electron 674.0000010 magnetization 21.7461647
augmentation part 200.0157438 magnetization 16.2006658
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.014331 electrons x Angstroem
Tr[quadrupol] -14351.417373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.550333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59129E+00 rms(broyden)= 0.59129E+00
rms(prec ) = 0.63166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
6.4786 2.0687 1.6089 1.6089 0.9811 0.9811 0.6724 0.6724 0.6986 0.1078
0.3520 0.3520 0.2843 0.2843 0.2863 0.2863 0.2232 0.2052 0.1979 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10198789
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404008.47059892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79422484
PAW double counting = 61543.40523186 -59919.66923732
entropy T*S EENTRO = -0.02940068
eigenvalues EBANDS = -2341.25036125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.02977175 eV
energy without entropy = -412.00037107 energy(sigma->0) = -412.01997152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.7847848E+00 (-0.1504752E-01)
number of electron 674.0000010 magnetization 21.3123267
augmentation part 200.0197136 magnetization 16.9215601
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.019053 electrons x Angstroem
Tr[quadrupol] -14351.251966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.674818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60356E+00 rms(broyden)= 0.60356E+00
rms(prec ) = 0.64111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
6.3699 2.0768 1.5763 1.5763 0.9633 0.9633 0.7175 0.6581 0.6581 0.3752
0.4370 0.4370 0.1078 0.2815 0.2815 0.3099 0.2628 0.2299 0.1996 0.2078
0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97749824
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403996.63337054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01058988
PAW double counting = 61517.85417817 -59894.29501863
entropy T*S EENTRO = -0.02175893
eigenvalues EBANDS = -2352.79505660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81455658 eV
energy without entropy = -412.79279765 energy(sigma->0) = -412.80730360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.1026614E+00 (-0.1236517E-02)
number of electron 674.0000010 magnetization 22.1375262
augmentation part 200.0240518 magnetization 17.9759424
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.018569 electrons x Angstroem
Tr[quadrupol] -14351.211763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.657697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60698E+00 rms(broyden)= 0.60698E+00
rms(prec ) = 0.64393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
6.2953 2.0542 1.5559 1.5559 1.0968 0.9548 0.9548 0.6674 0.6674 0.6822
0.4804 0.4804 0.1078 0.2811 0.2811 0.3215 0.2835 0.2374 0.2351 0.2009
0.2049 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99462032
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403994.38303678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89750647
PAW double counting = 61514.43662950 -59890.92523017
entropy T*S EENTRO = -0.01891419
eigenvalues EBANDS = -2355.00717493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91721793 eV
energy without entropy = -412.89830374 energy(sigma->0) = -412.91091320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) : 0.1924164E+00 (-0.9001338E-03)
number of electron 674.0000010 magnetization 23.8950446
augmentation part 200.0302787 magnetization 19.2537539
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019052 electrons x Angstroem
Tr[quadrupol] -14351.293546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.617962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59229E+00 rms(broyden)= 0.59229E+00
rms(prec ) = 0.62854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
6.2208 1.9856 2.0268 1.5542 1.5542 0.9626 0.9626 0.6896 0.6896 0.6576
0.5259 0.5259 0.1078 0.3693 0.2806 0.2806 0.3084 0.2430 0.2430 0.2156
0.1993 0.2044 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03435405
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403998.38429742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10255898
PAW double counting = 61526.82263730 -59903.31077813
entropy T*S EENTRO = -0.02431760
eigenvalues EBANDS = -2351.05334059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72480158 eV
energy without entropy = -412.70048398 energy(sigma->0) = -412.71669571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) : 0.2060043E+00 (-0.3118622E-02)
number of electron 674.0000010 magnetization 30.0424640
augmentation part 200.0465890 magnetization 24.3199122
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.025801 electrons x Angstroem
Tr[quadrupol] -14351.434282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.836862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54442E+00 rms(broyden)= 0.54442E+00
rms(prec ) = 0.57590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0467
6.2640 5.1173 1.9933 1.5765 1.5765 1.0405 1.0405 0.7275 0.7275 0.7175
0.6408 0.6408 0.4913 0.1078 0.3492 0.2810 0.2810 0.2965 0.2575 0.2324
0.2000 0.2077 0.1819 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81544600
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404004.62290719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35090388
PAW double counting = 61558.27052748 -59934.89918842
entropy T*S EENTRO = -0.03134294
eigenvalues EBANDS = -2344.49061792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51879728 eV
energy without entropy = -412.48745435 energy(sigma->0) = -412.50834964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15445
total energy-change (2. order) : 0.5187487E+00 (-0.2510473E-01)
number of electron 674.0000010 magnetization 35.3372139
augmentation part 200.1125728 magnetization 26.2809614
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.040084 electrons x Angstroem
Tr[quadrupol] -14351.704035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -1.180525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49255E+00 rms(broyden)= 0.49252E+00
rms(prec ) = 0.50623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
7.9202 6.2896 2.0116 1.6093 1.6093 1.0964 1.0964 0.7403 0.7403 0.7253
0.6328 0.6328 0.4459 0.4459 0.1078 0.2810 0.2810 0.3228 0.2911 0.2543
0.2319 0.2001 0.2069 0.1796 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47175504
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404013.10285397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30463710
PAW double counting = 61630.34080943 -60007.54094136
entropy T*S EENTRO = -0.00913508
eigenvalues EBANDS = -2335.55270153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00004854 eV
energy without entropy = -411.99091346 energy(sigma->0) = -411.99700352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14801
total energy-change (2. order) : 0.4185353E+00 (-0.1704367E-01)
number of electron 674.0000010 magnetization 28.8170285
augmentation part 200.1330754 magnetization 18.6015189
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.061770 electrons x Angstroem
Tr[quadrupol] -14351.741503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -1.819227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70790E+00 rms(broyden)= 0.70789E+00
rms(prec ) = 0.71742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
6.7628 5.4902 2.0436 1.5964 1.5964 1.0781 1.0781 0.7344 0.7344 0.7641
0.6312 0.6312 0.3641 0.4489 0.4489 0.1078 0.2810 0.2810 0.3254 0.2929
0.2551 0.2320 0.2000 0.2071 0.1799 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83298839
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -404014.42502135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20727661
PAW double counting = 61674.95043028 -60052.62333734
entropy T*S EENTRO = 0.00127643
eigenvalues EBANDS = -2333.61350808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58151323 eV
energy without entropy = -411.58278966 energy(sigma->0) = -411.58193871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14360
total energy-change (2. order) :-0.1547952E+01 (-0.1498264E-01)
number of electron 674.0000010 magnetization 18.3247671
augmentation part 200.1298554 magnetization 9.5382006
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.037841 electrons x Angstroem
Tr[quadrupol] -14351.378755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.227389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47936E+00 rms(broyden)= 0.47935E+00
rms(prec ) = 0.48745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1000
9.9912 2.2663 2.2663 2.1069 1.7039 1.7039 1.1181 1.1181 0.7089 0.7089
0.6283 0.6283 0.6614 0.6614 0.5904 0.1078 0.3550 0.2810 0.2810 0.3038
0.2605 0.2596 0.2318 0.2000 0.2072 0.1801 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42489610
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403997.79339519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23335311
PAW double counting = 61593.27061188 -59970.42117704
entropy T*S EENTRO = -0.01009814
eigenvalues EBANDS = -2350.92203746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12946490 eV
energy without entropy = -413.11936676 energy(sigma->0) = -413.12609886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16277
total energy-change (2. order) :-0.1342097E+00 (-0.4647467E-01)
number of electron 674.0000010 magnetization 12.6037347
augmentation part 200.1353732 magnetization 8.4831150
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.023665 electrons x Angstroem
Tr[quadrupol] -14350.338279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.626359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57906E+00 rms(broyden)= 0.57902E+00
rms(prec ) = 0.59431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
12.8922 2.4809 2.4809 2.0849 1.7276 1.7276 1.1692 1.1692 0.7062 0.7062
0.7053 0.7053 0.6197 0.6197 0.5356 0.1078 0.3593 0.2810 0.2810 0.3213
0.2883 0.2589 0.2319 0.2334 0.2000 0.2071 0.1800 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27866996
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403949.67673664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61551676
PAW double counting = 61468.01987222 -59844.99906204
entropy T*S EENTRO = -0.02447311
eigenvalues EBANDS = -2400.56584357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26367458 eV
energy without entropy = -413.23920147 energy(sigma->0) = -413.25551688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15092
total energy-change (2. order) :-0.5583165E+00 (-0.1676904E-01)
number of electron 674.0000010 magnetization 7.6030923
augmentation part 200.1327957 magnetization 5.6639890
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.061895 electrons x Angstroem
Tr[quadrupol] -14349.748851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 1.084218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52747E+00 rms(broyden)= 0.52746E+00
rms(prec ) = 0.53990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
15.2823 2.4926 2.4926 2.0654 1.7449 1.7449 1.1897 1.1897 0.6968 0.6968
0.7095 0.7095 0.5979 0.5979 0.4686 0.4686 0.1078 0.3591 0.2810 0.2810
0.2995 0.2636 0.2473 0.2320 0.2001 0.2071 0.1686 0.1791 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73643336
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403922.06366138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81870023
PAW double counting = 61440.71469832 -59818.08995369
entropy T*S EENTRO = 0.00188481
eigenvalues EBANDS = -2428.02847452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82199105 eV
energy without entropy = -413.82387586 energy(sigma->0) = -413.82261932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) :-0.8567180E+00 (-0.8805129E-02)
number of electron 674.0000010 magnetization 5.2098879
augmentation part 200.1475124 magnetization 4.0644337
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.077674 electrons x Angstroem
Tr[quadrupol] -14349.233765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 1.592359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31220E+00 rms(broyden)= 0.31219E+00
rms(prec ) = 0.31628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
15.7132 2.4959 2.4959 2.0667 1.7408 1.7408 1.1911 1.1911 0.6933 0.6933
0.7028 0.7028 0.5945 0.5945 0.4659 0.4659 0.3587 0.1078 0.2810 0.2810
0.2976 0.2628 0.2362 0.2326 0.2001 0.2069 0.1793 0.1699 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24451004
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403900.81483711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79672356
PAW double counting = 61423.49971481 -59801.13998718
entropy T*S EENTRO = 0.01765425
eigenvalues EBANDS = -2449.37086927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67870907 eV
energy without entropy = -414.69636332 energy(sigma->0) = -414.68459382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.3680966E+00 (-0.2094362E-02)
number of electron 674.0000010 magnetization 5.2338010
augmentation part 200.1597744 magnetization 4.3905433
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.084350 electrons x Angstroem
Tr[quadrupol] -14348.969432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 1.980890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23458E+00 rms(broyden)= 0.23458E+00
rms(prec ) = 0.23835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
15.8315 2.5959 2.5959 2.0507 1.7181 1.7181 1.1928 1.1928 0.6813 0.6813
0.7089 0.7089 0.6012 0.6012 0.5014 0.5014 0.5189 0.1078 0.3914 0.3460
0.2810 0.2810 0.2986 0.2611 0.2508 0.2318 0.2000 0.2072 0.1800 0.1700
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63300925
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403890.08009195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36455388
PAW double counting = 61418.68235117 -59796.41751416
entropy T*S EENTRO = 0.00934481
eigenvalues EBANDS = -2460.32684048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04680565 eV
energy without entropy = -415.05615045 energy(sigma->0) = -415.04992058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.7516854E-01 (-0.6728261E-03)
number of electron 674.0000010 magnetization 4.3329072
augmentation part 200.1681178 magnetization 3.5281883
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.086459 electrons x Angstroem
Tr[quadrupol] -14348.879447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 2.030415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21583E+00 rms(broyden)= 0.21583E+00
rms(prec ) = 0.22105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
18.0159 2.6714 2.6714 1.8641 1.8641 1.6771 1.2479 1.2479 1.0159 1.0159
0.6579 0.6579 0.7017 0.7017 0.5937 0.5937 0.5370 0.5370 0.1078 0.3569
0.2810 0.2810 0.3070 0.2808 0.2535 0.2535 0.2319 0.2000 0.2072 0.1801
0.1693 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68252331
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403886.55130818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26966389
PAW double counting = 61435.92302327 -59813.78867096
entropy T*S EENTRO = 0.00889858
eigenvalues EBANDS = -2463.75448592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12197418 eV
energy without entropy = -415.13087276 energy(sigma->0) = -415.12494037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12727
total energy-change (2. order) :-0.5270549E+00 (-0.3257704E-02)
number of electron 674.0000010 magnetization 1.8365296
augmentation part 200.1957884 magnetization 1.2798015
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.115733 electrons x Angstroem
Tr[quadrupol] -14348.528462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction 6.516273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14562E+00 rms(broyden)= 0.14562E+00
rms(prec ) = 0.15124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
20.4846 2.3875 2.3875 2.2199 2.2199 1.4213 1.4213 1.3894 1.0601 1.0601
0.6828 0.6828 0.6967 0.6967 0.5844 0.5844 0.6326 0.5444 0.3966 0.1078
0.3531 0.2810 0.2810 0.3039 0.2806 0.2564 0.2482 0.2318 0.2000 0.2072
0.1801 0.1693 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.16820813
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403864.20179600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55770381
PAW double counting = 61502.43543865 -59881.07679206
entropy T*S EENTRO = 0.00435987
eigenvalues EBANDS = -2489.62453334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64902910 eV
energy without entropy = -415.65338897 energy(sigma->0) = -415.65048239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12625
total energy-change (2. order) :-0.3560720E+00 (-0.3220546E-02)
number of electron 674.0000010 magnetization 1.1337469
augmentation part 200.2237337 magnetization 1.0805262
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.125191 electrons x Angstroem
Tr[quadrupol] -14347.709724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction 3.687054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10861E+00 rms(broyden)= 0.10861E+00
rms(prec ) = 0.11622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
21.2786 2.4219 2.4219 2.1846 2.1846 1.4366 1.4366 1.4715 1.1187 1.1187
0.7576 0.7576 0.6804 0.6804 0.6447 0.5786 0.5786 0.4886 0.4886 0.1078
0.3535 0.3535 0.2810 0.2810 0.3012 0.2719 0.2517 0.2517 0.2318 0.2000
0.2072 0.1801 0.1693 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33892281
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403841.07644982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03100099
PAW double counting = 61508.60108091 -59887.59323145
entropy T*S EENTRO = -0.00094246
eigenvalues EBANDS = -2509.39386396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00510113 eV
energy without entropy = -416.00415868 energy(sigma->0) = -416.00478698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.2493733E+00 (-0.8886633E-03)
number of electron 674.0000010 magnetization 1.0026664
augmentation part 200.2301369 magnetization 1.0766617
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.151957 electrons x Angstroem
Tr[quadrupol] -14347.681258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000676 eV
added-field ion interaction 8.102443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86382E-01 rms(broyden)= 0.86381E-01
rms(prec ) = 0.90919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
21.6380 2.3384 2.3384 2.1759 2.1759 1.5412 1.5412 1.5276 1.1331 1.1331
0.8009 0.8009 0.6764 0.6764 0.6596 0.5737 0.5737 0.5200 0.5200 0.4479
0.1078 0.3602 0.2810 0.2810 0.3047 0.2887 0.2645 0.2557 0.2465 0.2318
0.2000 0.2072 0.1801 0.1693 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75409429
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403832.91193085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74898388
PAW double counting = 61495.03138029 -59873.87791349
entropy T*S EENTRO = -0.00048864
eigenvalues EBANDS = -2522.08698173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25447441 eV
energy without entropy = -416.25398577 energy(sigma->0) = -416.25431153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.1953729E+00 (-0.7361768E-03)
number of electron 674.0000010 magnetization 0.7219874
augmentation part 200.2242816 magnetization 0.8147999
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.163877 electrons x Angstroem
Tr[quadrupol] -14347.544463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction 10.693831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84579E-01 rms(broyden)= 0.84578E-01
rms(prec ) = 0.91887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
22.2204 2.4436 2.4436 2.1857 2.1857 1.5949 1.4929 1.4929 0.9719 0.9645
0.9645 0.9024 0.9024 0.6531 0.6531 0.5959 0.5959 0.5846 0.5846 0.5058
0.1078 0.3652 0.2810 0.2810 0.3316 0.3024 0.2730 0.2554 0.2478 0.2318
0.2072 0.2000 0.1801 0.1693 0.1673 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.34537290
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403826.64033553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55804728
PAW double counting = 61493.04375438 -59871.74831875
entropy T*S EENTRO = -0.00070993
eigenvalues EBANDS = -2531.09603953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44984734 eV
energy without entropy = -416.44913741 energy(sigma->0) = -416.44961070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12147
total energy-change (2. order) :-0.1409333E+00 (-0.1711138E-02)
number of electron 674.0000010 magnetization 0.4080948
augmentation part 200.2103344 magnetization 0.5462551
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.163168 electrons x Angstroem
Tr[quadrupol] -14347.021672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction 10.647526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70581E-01 rms(broyden)= 0.70579E-01
rms(prec ) = 0.74288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
22.7928 2.5255 2.5255 2.1931 2.1931 1.8226 1.3907 1.3907 1.3415 1.0147
1.0147 0.7649 0.7649 0.6535 0.6535 0.6759 0.6759 0.6008 0.6008 0.4612
0.4612 0.1078 0.3549 0.2810 0.2810 0.3108 0.2918 0.2737 0.2544 0.2487
0.2318 0.2000 0.2072 0.1801 0.1673 0.1693 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.29907382
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403812.82566195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41642929
PAW double counting = 61496.61759352 -59875.11642679
entropy T*S EENTRO = -0.00141835
eigenvalues EBANDS = -2545.06875199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59078062 eV
energy without entropy = -416.58936227 energy(sigma->0) = -416.59030783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.3643803E-01 (-0.8849460E-03)
number of electron 674.0000010 magnetization 0.5138104
augmentation part 200.2050391 magnetization 0.6828916
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.164035 electrons x Angstroem
Tr[quadrupol] -14346.605922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000787 eV
added-field ion interaction 10.214727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60144E-01 rms(broyden)= 0.60143E-01
rms(prec ) = 0.62787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
23.1139 2.2090 2.2090 2.4746 2.2913 2.2913 1.3922 1.3922 1.4181 1.0228
1.0228 1.0023 0.7593 0.7593 0.6467 0.6467 0.6471 0.5922 0.5922 0.5181
0.5181 0.1078 0.3557 0.3557 0.2810 0.2810 0.3027 0.2867 0.2636 0.2536
0.2496 0.2318 0.2000 0.2072 0.1801 0.1693 0.1674 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86626673
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403801.35103283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36696663
PAW double counting = 61495.55966918 -59873.93069811
entropy T*S EENTRO = -0.00109900
eigenvalues EBANDS = -2556.22567307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62721865 eV
energy without entropy = -416.62611964 energy(sigma->0) = -416.62685231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.6087819E-01 (-0.4873864E-03)
number of electron 674.0000010 magnetization 0.6821739
augmentation part 200.2092556 magnetization 0.7924953
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.164351 electrons x Angstroem
Tr[quadrupol] -14346.375462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000790 eV
added-field ion interaction 9.744001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53557E-01 rms(broyden)= 0.53556E-01
rms(prec ) = 0.57142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
23.2156 3.0954 2.2186 2.2186 2.1733 2.1733 1.6682 1.4326 1.4326 1.0569
1.0569 0.7995 0.7995 0.8880 0.6435 0.6435 0.5853 0.5853 0.6342 0.6342
0.5631 0.4226 0.1078 0.3590 0.2810 0.2810 0.3238 0.3012 0.2765 0.2552
0.2552 0.2480 0.2318 0.2000 0.2072 0.1801 0.1693 0.1673 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39553743
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403794.24948131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29097093
PAW double counting = 61492.16708719 -59870.46837736
entropy T*S EENTRO = -0.00110523
eigenvalues EBANDS = -2562.91111033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68809684 eV
energy without entropy = -416.68699162 energy(sigma->0) = -416.68772843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.2801971E-01 (-0.6709396E-03)
number of electron 674.0000010 magnetization 0.4654796
augmentation part 200.2141979 magnetization 0.5038089
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.160230 electrons x Angstroem
Tr[quadrupol] -14346.075381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000751 eV
added-field ion interaction 9.499704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50124E-01 rms(broyden)= 0.50123E-01
rms(prec ) = 0.55886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
23.2711 3.7825 2.2302 2.2302 2.0997 2.0997 1.9368 1.4880 1.4880 1.1088
1.1088 0.8272 0.8272 0.8391 0.8391 0.6561 0.6561 0.6596 0.5892 0.5892
0.5127 0.5127 0.1078 0.3666 0.3666 0.2810 0.2810 0.3088 0.2980 0.2749
0.2000 0.2072 0.2318 0.2553 0.2479 0.2479 0.1801 0.1693 0.1674 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.15127972
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403785.06986586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24637756
PAW double counting = 61491.82246166 -59870.06883456
entropy T*S EENTRO = -0.00111508
eigenvalues EBANDS = -2571.88480184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71611655 eV
energy without entropy = -416.71500147 energy(sigma->0) = -416.71574486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12356
total energy-change (2. order) :-0.5676536E-01 (-0.1055765E-02)
number of electron 674.0000010 magnetization -0.1258780
augmentation part 200.2171714 magnetization -0.0965629
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.142763 electrons x Angstroem
Tr[quadrupol] -14345.554398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction 7.612216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33491E-01 rms(broyden)= 0.33490E-01
rms(prec ) = 0.36950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
23.5574 5.2135 2.2389 2.2389 2.1076 2.1076 2.0511 1.4777 1.4777 1.2761
1.2761 0.9950 0.9950 0.8024 0.8024 0.6601 0.6601 0.7021 0.5859 0.5859
0.5875 0.5098 0.4594 0.1078 0.3529 0.3529 0.2810 0.2810 0.3056 0.2958
0.2717 0.2000 0.2072 0.2318 0.2550 0.2487 0.2451 0.1801 0.1693 0.1673
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.26394703
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403771.43845624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16489286
PAW double counting = 61494.01134434 -59872.21327503
entropy T*S EENTRO = -0.00097465
eigenvalues EBANDS = -2583.64874206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77288191 eV
energy without entropy = -416.77190726 energy(sigma->0) = -416.77255703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12380
total energy-change (2. order) :-0.1794794E+00 (-0.9823199E-03)
number of electron 674.0000010 magnetization -0.3479996
augmentation part 200.2192388 magnetization -0.2625653
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.124149 electrons x Angstroem
Tr[quadrupol] -14345.137485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction 5.878881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35306E-01 rms(broyden)= 0.35306E-01
rms(prec ) = 0.42042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
23.7536 6.6719 2.2368 2.2368 2.1392 2.0877 2.0877 1.6674 1.4616 1.4616
1.1039 1.0047 1.0047 0.7989 0.7989 0.7590 0.6562 0.6562 0.5869 0.5869
0.6128 0.5240 0.4414 0.4414 0.1078 0.3551 0.3521 0.2810 0.2810 0.3021
0.2949 0.2706 0.2000 0.2072 0.2318 0.2548 0.2494 0.2443 0.1801 0.1693
0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53075708
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403760.14404802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96947979
PAW double counting = 61489.18469480 -59867.31651622
entropy T*S EENTRO = -0.00046012
eigenvalues EBANDS = -2593.26465050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95236136 eV
energy without entropy = -416.95190124 energy(sigma->0) = -416.95220798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.8114948E-01 (-0.2687147E-03)
number of electron 674.0000010 magnetization -0.3446840
augmentation part 200.2196172 magnetization -0.2389273
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.115424 electrons x Angstroem
Tr[quadrupol] -14344.993702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction 5.121326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36897E-01 rms(broyden)= 0.36897E-01
rms(prec ) = 0.39664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
23.8888 8.3988 2.2340 2.2340 2.2813 2.1754 2.1754 1.4761 1.4761 1.3784
1.3784 1.0096 1.0096 0.8187 0.8187 0.7248 0.7248 0.6541 0.6541 0.5894
0.5894 0.6215 0.4981 0.4981 0.1078 0.3686 0.3686 0.2810 0.2810 0.3213
0.3004 0.2954 0.2709 0.2000 0.2072 0.2318 0.2547 0.2493 0.2443 0.1801
0.1693 0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.77326381
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403756.45175027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88294347
PAW double counting = 61488.85927641 -59866.98295247
entropy T*S EENTRO = -0.00018504
eigenvalues EBANDS = -2596.20248858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03351084 eV
energy without entropy = -417.03332580 energy(sigma->0) = -417.03344916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8183415E-01 (-0.1258539E-03)
number of electron 674.0000010 magnetization -0.3373884
augmentation part 200.2196495 magnetization -0.2338104
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.107460 electrons x Angstroem
Tr[quadrupol] -14344.923725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 4.447338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25649E-01 rms(broyden)= 0.25649E-01
rms(prec ) = 0.27630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
23.9858 9.4921 2.2275 2.2275 2.3451 2.3451 2.2761 1.4825 1.4825 1.3947
1.3947 1.0189 1.0189 0.8256 0.8256 0.8004 0.8004 0.6596 0.6596 0.5879
0.5879 0.6304 0.5197 0.5197 0.4283 0.1078 0.3703 0.3539 0.2810 0.2810
0.3146 0.3003 0.2923 0.2000 0.2072 0.2700 0.2318 0.2549 0.2493 0.2442
0.1801 0.1693 0.1673 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09932721
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403755.13805702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79491613
PAW double counting = 61495.17320710 -59873.36494879
entropy T*S EENTRO = -0.00037248
eigenvalues EBANDS = -2596.76779898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11534499 eV
energy without entropy = -417.11497251 energy(sigma->0) = -417.11522083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.4378834E-01 (-0.4732263E-04)
number of electron 674.0000010 magnetization -0.2799946
augmentation part 200.2208701 magnetization -0.1813738
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.100639 electrons x Angstroem
Tr[quadrupol] -14344.904047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 3.864768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18902E-01 rms(broyden)= 0.18901E-01
rms(prec ) = 0.20355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
23.8174 9.9038 2.0632 2.0632 2.5866 1.6941 1.6941 1.7721 1.7721 0.8040
0.8040 0.9403 0.9403 0.5973 0.5973 0.6382 0.6382 0.6028 0.6028 0.5689
0.1165 0.3997 0.3997 0.3540 0.3540 0.1805 0.1693 0.1675 0.1662 0.3099
0.3099 0.1992 0.2072 0.3009 0.2928 0.2311 0.2709 0.2532 0.2502 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51679890
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403755.13948068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74698482
PAW double counting = 61497.74291501 -59875.99356625
entropy T*S EENTRO = -0.00062300
eigenvalues EBANDS = -2596.12054397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15913333 eV
energy without entropy = -417.15851032 energy(sigma->0) = -417.15892566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.1276931E-01 (-0.2015747E-04)
number of electron 674.0000010 magnetization -0.2162169
augmentation part 200.2215191 magnetization -0.1362295
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.095986 electrons x Angstroem
Tr[quadrupol] -14344.925460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 3.686085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14004E-01 rms(broyden)= 0.14004E-01
rms(prec ) = 0.14351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
23.6323 10.6545 2.6551 2.0484 2.0484 1.8407 1.8407 1.7186 1.7186 0.9503
0.9503 0.8034 0.8034 0.8689 0.8689 0.6207 0.6207 0.6048 0.6048 0.5717
0.4877 0.4453 0.1262 0.3669 0.3669 0.1809 0.1663 0.1675 0.1693 0.1991
0.2070 0.3189 0.3189 0.2309 0.2449 0.2502 0.2530 0.3058 0.3013 0.2796
0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33814213
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403755.95823380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73448372
PAW double counting = 61497.79614419 -59876.07212810
entropy T*S EENTRO = -0.00074727
eigenvalues EBANDS = -2595.09794533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17190264 eV
energy without entropy = -417.17115537 energy(sigma->0) = -417.17165355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.6712328E-02 (-0.1178538E-04)
number of electron 674.0000010 magnetization -0.1469212
augmentation part 200.2201546 magnetization -0.0866893
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.089542 electrons x Angstroem
Tr[quadrupol] -14344.936296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction 3.171478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11594E-01 rms(broyden)= 0.11593E-01
rms(prec ) = 0.12343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
23.4153 11.4218 2.7247 2.0566 2.0566 1.9740 1.9740 1.7319 1.7319 1.3924
0.9957 0.9957 0.8053 0.8053 0.6168 0.6168 0.6455 0.6455 0.5869 0.5760
0.5760 0.4004 0.4004 0.1257 0.3619 0.3619 0.3311 0.1810 0.1663 0.1675
0.1693 0.3088 0.3088 0.3013 0.1991 0.2070 0.2309 0.2530 0.2500 0.2449
0.2717 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82357088
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403757.10872528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73547390
PAW double counting = 61496.64097180 -59874.91649184
entropy T*S EENTRO = -0.00089035
eigenvalues EBANDS = -2593.44090591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17861496 eV
energy without entropy = -417.17772462 energy(sigma->0) = -417.17831818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.3879982E-02 (-0.1053587E-04)
number of electron 674.0000010 magnetization -0.1152766
augmentation part 200.2188392 magnetization -0.0744356
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.084116 electrons x Angstroem
Tr[quadrupol] -14344.959998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction 2.979296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83118E-02 rms(broyden)= 0.83116E-02
rms(prec ) = 0.92683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
23.2893 11.8728 2.7158 2.0657 2.0657 2.1353 2.1353 1.7466 1.7466 1.5047
1.0305 1.0305 0.8056 0.8056 0.6816 0.6816 0.6073 0.6073 0.5970 0.5970
0.5751 0.4447 0.4447 0.1258 0.3649 0.3649 0.1810 0.1663 0.1675 0.1693
0.1994 0.2070 0.3358 0.3145 0.3145 0.2997 0.2917 0.2308 0.2712 0.2449
0.2545 0.2506 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63141602
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403758.30559846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73887317
PAW double counting = 61495.77735062 -59874.05397237
entropy T*S EENTRO = -0.00098128
eigenvalues EBANDS = -2592.05796448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18249495 eV
energy without entropy = -417.18151367 energy(sigma->0) = -417.18216785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8123
total energy-change (2. order) :-0.1706002E-02 (-0.4113250E-05)
number of electron 674.0000010 magnetization -0.0728247
augmentation part 200.2186361 magnetization -0.0405071
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.080546 electrons x Angstroem
Tr[quadrupol] -14344.963469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 2.612526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64176E-02 rms(broyden)= 0.64174E-02
rms(prec ) = 0.73043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
23.1640 12.1259 2.0783 2.0783 2.5400 2.2453 2.2453 1.7890 1.7890 1.3986
1.1284 1.1284 0.8045 0.8045 0.7434 0.7434 0.6070 0.6070 0.6067 0.6067
0.5641 0.5011 0.4320 0.4320 0.1258 0.3649 0.3649 0.1810 0.1663 0.1675
0.1693 0.1994 0.3235 0.3235 0.2070 0.3052 0.3017 0.2835 0.2308 0.2711
0.2527 0.2506 0.2447 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26466283
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403758.95520516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73991889
PAW double counting = 61495.42472890 -59873.70843442
entropy T*S EENTRO = -0.00102367
eigenvalues EBANDS = -2591.03723016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18420095 eV
energy without entropy = -417.18317728 energy(sigma->0) = -417.18385972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7723
total energy-change (2. order) :-0.1157268E-02 (-0.3316625E-05)
number of electron 674.0000010 magnetization -0.0134288
augmentation part 200.2187315 magnetization 0.0085038
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.077395 electrons x Angstroem
Tr[quadrupol] -14344.968494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 2.279389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40000E-02 rms(broyden)= 0.39998E-02
rms(prec ) = 0.44387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
18.2951 12.4475 2.4957 1.6839 1.6839 2.0747 2.0747 1.9535 1.3185 1.0764
0.8097 0.8097 0.6788 0.6788 0.7734 0.6648 0.6325 0.6325 0.4733 0.4351
0.4351 0.1133 0.3797 0.3797 0.3571 0.1788 0.1662 0.1674 0.1691 0.3276
0.2069 0.3062 0.2956 0.2335 0.2797 0.2732 0.2595 0.2493 0.2456 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93154054
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403759.63020751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74111630
PAW double counting = 61495.19300528 -59873.48517902
entropy T*S EENTRO = -0.00104827
eigenvalues EBANDS = -2590.02296737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18535822 eV
energy without entropy = -417.18430994 energy(sigma->0) = -417.18500879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7108
total energy-change (2. order) : 0.2877122E-03 (-0.2531714E-05)
number of electron 674.0000010 magnetization -0.0356253
augmentation part 200.2184578 magnetization -0.0270283
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.075308 electrons x Angstroem
Tr[quadrupol] -14344.972155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 1.993239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22152E-02 rms(broyden)= 0.22149E-02
rms(prec ) = 0.26344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
18.0911 12.4615 2.5234 1.7699 1.7699 2.2104 2.2104 2.0104 1.2826 1.1467
0.8120 0.8120 0.6631 0.6631 0.7645 0.7258 0.6397 0.6397 0.1101 0.4743
0.4287 0.4287 0.3988 0.3988 0.3866 0.1785 0.1662 0.1672 0.1691 0.3447
0.3266 0.2065 0.3027 0.2951 0.2329 0.2786 0.2736 0.2611 0.2487 0.2450
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64539978
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403760.27580101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74488730
PAW double counting = 61495.07214812 -59873.36234680
entropy T*S EENTRO = -0.00104976
eigenvalues EBANDS = -2589.09668998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18507050 eV
energy without entropy = -417.18402075 energy(sigma->0) = -417.18472058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6651
total energy-change (2. order) :-0.6588166E-03 (-0.9670507E-06)
number of electron 674.0000010 magnetization -0.0112680
augmentation part 200.2184521 magnetization 0.0009905
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.074120 electrons x Angstroem
Tr[quadrupol] -14344.966813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 1.740650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20618E-02 rms(broyden)= 0.20615E-02
rms(prec ) = 0.23523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
18.1481 12.5699 2.8676 2.4730 2.1516 2.0012 1.6057 1.6057 1.1120 1.1120
1.1086 0.8520 0.8520 0.7772 0.7772 0.7201 0.7201 0.6433 0.5207 0.4767
0.4349 0.4349 0.1096 0.3804 0.3804 0.3648 0.1782 0.1662 0.1690 0.1675
0.2046 0.3262 0.3144 0.2215 0.2979 0.2837 0.2741 0.2708 0.2566 0.2488
0.2450 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39281624
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403760.54718356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74498952
PAW double counting = 61494.68173092 -59872.97234015
entropy T*S EENTRO = -0.00104702
eigenvalues EBANDS = -2588.57307711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18572932 eV
energy without entropy = -417.18468230 energy(sigma->0) = -417.18538031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6800
total energy-change (2. order) :-0.3905297E-03 (-0.1038620E-05)
number of electron 674.0000010 magnetization -0.0073480
augmentation part 200.2181832 magnetization -0.0019251
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.072418 electrons x Angstroem
Tr[quadrupol] -14344.958677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 1.268538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10699E-02 rms(broyden)= 0.10693E-02
rms(prec ) = 0.11311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
18.1640 12.5724 3.1867 2.5163 2.1601 2.0012 1.6147 1.6147 1.1760 1.1760
1.1176 0.8489 0.8489 0.8820 0.8820 0.6706 0.6706 0.6229 0.6229 0.4856
0.4428 0.4428 0.1076 0.4267 0.3788 0.3788 0.3446 0.1662 0.1671 0.1690
0.1773 0.2007 0.3257 0.2194 0.3115 0.2978 0.2736 0.2819 0.2661 0.2562
0.2484 0.2452 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92071176
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403761.19455671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74724373
PAW double counting = 61494.52770538 -59872.81879942
entropy T*S EENTRO = -0.00105287
eigenvalues EBANDS = -2587.45575355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18611985 eV
energy without entropy = -417.18506698 energy(sigma->0) = -417.18576889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6290
total energy-change (2. order) :-0.2636221E-03 (-0.4020393E-06)
number of electron 674.0000010 magnetization -0.0133667
augmentation part 200.2180919 magnetization -0.0096701
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.071809 electrons x Angstroem
Tr[quadrupol] -14344.931768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 0.615121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80274E-03 rms(broyden)= 0.80202E-03
rms(prec ) = 0.87576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
17.9199 12.5620 3.4304 2.6041 2.3055 1.9579 1.6402 1.6402 1.2884 1.2884
1.1332 1.0224 0.8695 0.8695 0.8477 0.6666 0.6666 0.6719 0.6719 0.5086
0.4743 0.4294 0.4294 0.1073 0.3757 0.3757 0.3661 0.1773 0.1662 0.1671
0.1691 0.2007 0.2191 0.3240 0.3258 0.2991 0.2950 0.2778 0.2730 0.2647
0.2551 0.2486 0.2452 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26729715
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403761.49627774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74817106
PAW double counting = 61494.43145074 -59872.72279899
entropy T*S EENTRO = -0.00105311
eigenvalues EBANDS = -2586.50155443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18638347 eV
energy without entropy = -417.18533037 energy(sigma->0) = -417.18603244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5533
total energy-change (2. order) :-0.3053083E-03 (-0.2960162E-06)
number of electron 674.0000010 magnetization -0.0101779
augmentation part 200.2181411 magnetization -0.0055337
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.069675 electrons x Angstroem
Tr[quadrupol] -14345.069355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 3.299349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18308E-02 rms(broyden)= 0.18304E-02
rms(prec ) = 0.25307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
11.8836 11.8836 3.5403 2.4297 2.2675 1.6867 1.6867 1.6837 1.6837 1.1626
0.8021 0.8021 0.9267 0.7993 0.6021 0.6021 0.6693 0.6693 0.5537 0.5329
0.0626 0.4009 0.4009 0.4078 0.1763 0.1691 0.1661 0.1670 0.2067 0.3338
0.3338 0.3271 0.3070 0.2924 0.2779 0.2691 0.2508 0.2480 0.2410 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95153367
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403761.64305430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74836578
PAW double counting = 61494.38801392 -59872.67967074
entropy T*S EENTRO = -0.00105414
eigenvalues EBANDS = -2589.03920481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18668878 eV
energy without entropy = -417.18563464 energy(sigma->0) = -417.18633740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4804
total energy-change (2. order) :-0.2149129E-03 (-0.1889540E-06)
number of electron 674.0000010 magnetization -0.0082756
augmentation part 200.2181474 magnetization -0.0048635
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.068285 electrons x Angstroem
Tr[quadrupol] -14345.123205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 4.252227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17284E-02 rms(broyden)= 0.17281E-02
rms(prec ) = 0.24600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
11.9464 11.9464 4.0686 2.4286 1.5581 1.5581 2.0135 2.0135 1.8275 1.1300
0.9097 0.9097 0.9264 0.7769 0.6104 0.6104 0.6798 0.6798 0.6115 0.0510
0.5271 0.4347 0.3820 0.3820 0.3485 0.3485 0.1765 0.1691 0.1661 0.1670
0.2068 0.3273 0.3154 0.3083 0.2891 0.2769 0.2694 0.2511 0.2409 0.2481
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90441734
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403761.79770711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74870798
PAW double counting = 61494.35762691 -59872.64975699
entropy T*S EENTRO = -0.00105487
eigenvalues EBANDS = -2589.83751879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18690369 eV
energy without entropy = -417.18584883 energy(sigma->0) = -417.18655207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) :-0.1119480E-03 (-0.7519580E-07)
number of electron 674.0000010 magnetization 0.0005832
augmentation part 200.2181199 magnetization 0.0032532
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.067883 electrons x Angstroem
Tr[quadrupol] -14345.145728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 4.632222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12066E-02 rms(broyden)= 0.12061E-02
rms(prec ) = 0.16663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
12.5088 12.5088 4.8995 2.5096 2.1818 2.1818 1.3709 1.3709 1.7530 1.2280
1.2280 0.9348 0.7604 0.7604 0.8032 0.6229 0.6229 0.6913 0.6225 0.0561
0.5298 0.5298 0.4354 0.1765 0.1689 0.1661 0.1670 0.3791 0.3791 0.3464
0.3464 0.2082 0.3277 0.3107 0.2389 0.2433 0.2470 0.2493 0.2837 0.2756
0.2684 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28441397
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403761.88819997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74895136
PAW double counting = 61494.32609059 -59872.61832298
entropy T*S EENTRO = -0.00105670
eigenvalues EBANDS = -2590.12727375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18701564 eV
energy without entropy = -417.18595895 energy(sigma->0) = -417.18666341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5708
total energy-change (2. order) :-0.2074013E-03 (-0.2423942E-06)
number of electron 674.0000010 magnetization 0.0009222
augmentation part 200.2181197 magnetization 0.0014774
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.068151 electrons x Angstroem
Tr[quadrupol] -14345.148699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 4.650517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78723E-03 rms(broyden)= 0.78638E-03
rms(prec ) = 0.10735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
12.5279 12.5279 4.9406 2.4931 2.3338 2.3338 1.4526 1.4526 1.5073 1.5073
1.1359 0.8173 0.8173 0.9595 0.6308 0.6308 0.7866 0.6820 0.6633 0.0225
0.5953 0.5269 0.4492 0.3652 0.3652 0.3726 0.3726 0.1767 0.1689 0.1660
0.1670 0.2069 0.3267 0.3185 0.3035 0.2850 0.2850 0.2752 0.2680 0.2397
0.2486 0.2469 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30270786
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.03133133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74938345
PAW double counting = 61494.36331027 -59872.65591202
entropy T*S EENTRO = -0.00105125
eigenvalues EBANDS = -2590.00271187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18722304 eV
energy without entropy = -417.18617179 energy(sigma->0) = -417.18687263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.1709816E-03 (-0.1078948E-06)
number of electron 674.0000010 magnetization 0.0006772
augmentation part 200.2181536 magnetization 0.0011789
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.068661 electrons x Angstroem
Tr[quadrupol] -14345.136974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 4.480504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13434E-02 rms(broyden)= 0.13429E-02
rms(prec ) = 0.19524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
12.5930 12.5930 5.0296 2.4284 2.4284 2.4203 1.4656 1.4656 1.5145 1.5145
1.1058 0.8484 0.8484 0.9464 0.6521 0.6521 0.7537 0.7537 0.0217 0.6615
0.6615 0.5251 0.4650 0.3947 0.3947 0.1765 0.1690 0.1661 0.1670 0.3860
0.2041 0.3714 0.3290 0.3208 0.3208 0.2243 0.2992 0.2933 0.2768 0.2682
0.2557 0.2486 0.2467 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13269346
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.04528065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74930232
PAW double counting = 61494.41618912 -59872.70881431
entropy T*S EENTRO = -0.00104837
eigenvalues EBANDS = -2589.81881743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18739402 eV
energy without entropy = -417.18634565 energy(sigma->0) = -417.18704457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.6196423E-04 (-0.1965366E-07)
number of electron 674.0000010 magnetization 0.0001034
augmentation part 200.2181707 magnetization 0.0006204
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.068751 electrons x Angstroem
Tr[quadrupol] -14345.124894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 4.281211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10940E-02 rms(broyden)= 0.10934E-02
rms(prec ) = 0.15831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
12.3193 7.7074 4.6843 2.4103 2.2202 1.7903 1.6573 1.6573 1.1170 0.6645
0.6645 0.8056 0.8056 0.9158 0.9158 0.0205 0.7206 0.6805 0.6332 0.6332
0.4762 0.4762 0.4225 0.1703 0.1661 0.1672 0.3570 0.3570 0.2116 0.2116
0.3261 0.2998 0.2998 0.2989 0.2838 0.2720 0.2612 0.2442 0.2477 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93339993
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.04261368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74919855
PAW double counting = 61494.41157655 -59872.70410286
entropy T*S EENTRO = -0.00104704
eigenvalues EBANDS = -2589.62224928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18745599 eV
energy without entropy = -417.18640894 energy(sigma->0) = -417.18710697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3154
total energy-change (2. order) :-0.1045768E-03 (-0.4537529E-07)
number of electron 674.0000010 magnetization -0.0042870
augmentation part 200.2181261 magnetization -0.0036700
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.068830 electrons x Angstroem
Tr[quadrupol] -14345.112117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 4.080790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57533E-03 rms(broyden)= 0.57435E-03
rms(prec ) = 0.82283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
12.4962 6.2682 6.2682 2.7997 2.2067 2.1495 1.6061 1.6061 1.2137 0.6614
0.6614 0.7873 0.7873 0.9270 0.9270 0.0206 0.7292 0.6801 0.6537 0.6537
0.4734 0.4734 0.5208 0.3966 0.3690 0.1704 0.1661 0.1670 0.1882 0.3463
0.2132 0.3232 0.3008 0.3008 0.2832 0.2745 0.2745 0.2607 0.2442 0.2472
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73297861
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.05298268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74919152
PAW double counting = 61494.42910586 -59872.72154548
entropy T*S EENTRO = -0.00105062
eigenvalues EBANDS = -2589.41163960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18756057 eV
energy without entropy = -417.18650994 energy(sigma->0) = -417.18721036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3299
total energy-change (2. order) :-0.1373515E-03 (-0.4852650E-07)
number of electron 674.0000010 magnetization -0.0056859
augmentation part 200.2181373 magnetization -0.0042094
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.069069 electrons x Angstroem
Tr[quadrupol] -14345.098844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 3.888903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48075E-03 rms(broyden)= 0.47960E-03
rms(prec ) = 0.65085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
12.5641 6.9745 6.9745 2.9711 2.2459 2.2459 1.5865 1.5865 1.2905 0.6557
0.6557 0.7872 0.7872 0.9690 0.9108 0.7854 0.6842 0.6842 0.6829 0.0241
0.6038 0.4652 0.4652 0.4588 0.3736 0.1702 0.1662 0.1668 0.1898 0.3457
0.2121 0.3336 0.3203 0.3011 0.3011 0.2851 0.2609 0.2676 0.2676 0.2443
0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54109064
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.04850975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74902834
PAW double counting = 61494.39690906 -59872.68914532
entropy T*S EENTRO = -0.00104935
eigenvalues EBANDS = -2589.22440338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18769792 eV
energy without entropy = -417.18664857 energy(sigma->0) = -417.18734813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3139
total energy-change (2. order) :-0.7523530E-04 (-0.3735245E-07)
number of electron 674.0000010 magnetization -0.0041024
augmentation part 200.2181325 magnetization -0.0024346
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.069238 electrons x Angstroem
Tr[quadrupol] -14345.086108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 3.691831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35955E-03 rms(broyden)= 0.35800E-03
rms(prec ) = 0.43042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
12.6144 7.3833 7.3833 3.0766 2.2252 2.2252 1.6758 1.6758 1.3716 0.6758
0.6758 1.0111 0.7836 0.7836 0.8942 0.8942 0.7035 0.6683 0.6683 0.0252
0.6419 0.4627 0.4627 0.5037 0.3723 0.3603 0.1662 0.1670 0.1703 0.1894
0.3398 0.3207 0.3150 0.2120 0.3015 0.2854 0.2689 0.2648 0.2648 0.2415
0.2433 0.2433 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34401816
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.04435425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74893944
PAW double counting = 61494.37457506 -59872.66674557
entropy T*S EENTRO = -0.00104982
eigenvalues EBANDS = -2589.03153801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18777315 eV
energy without entropy = -417.18672333 energy(sigma->0) = -417.18742321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.3973387E-04 (-0.3056997E-07)
number of electron 674.0000010 magnetization -0.0046880
augmentation part 200.2181074 magnetization -0.0034755
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.069395 electrons x Angstroem
Tr[quadrupol] -14345.074177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 3.493111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26371E-03 rms(broyden)= 0.26160E-03
rms(prec ) = 0.33102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
12.8545 7.7157 7.7157 3.0970 2.2596 2.2596 1.5592 1.5592 1.4229 0.7089
0.7089 1.0594 0.9626 0.9626 0.7672 0.7672 0.0251 0.6609 0.6609 0.7025
0.7025 0.5779 0.4711 0.4711 0.4559 0.3621 0.3621 0.1666 0.1668 0.1698
0.1762 0.2023 0.2120 0.3297 0.3209 0.3158 0.2998 0.2843 0.2661 0.2661
0.2688 0.2442 0.2454 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14529683
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.05073000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74896517
PAW double counting = 61494.38696767 -59872.67909097
entropy T*S EENTRO = -0.00104988
eigenvalues EBANDS = -2588.82655355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18781289 eV
energy without entropy = -417.18676301 energy(sigma->0) = -417.18746293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2633
total energy-change (2. order) :-0.2649202E-04 (-0.1515624E-07)
number of electron 674.0000010 magnetization -0.0021177
augmentation part 200.2181040 magnetization -0.0008318
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.069516 electrons x Angstroem
Tr[quadrupol] -14345.062318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 3.291800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21238E-03 rms(broyden)= 0.20976E-03
rms(prec ) = 0.22102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
11.7570 8.5123 5.1364 3.0658 2.3229 1.9161 1.7195 1.4250 1.1272 1.1272
0.8882 0.8882 0.9227 0.9227 0.0190 0.7103 0.6353 0.6353 0.5116 0.5116
0.5356 0.4231 0.3800 0.3530 0.3530 0.1679 0.1660 0.1795 0.1929 0.2254
0.3346 0.3309 0.3153 0.3041 0.2881 0.2699 0.2699 0.2544 0.2472 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.94398582
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.03746623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74889846
PAW double counting = 61494.36956745 -59872.66165207
entropy T*S EENTRO = -0.00105065
eigenvalues EBANDS = -2588.63850400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18783938 eV
energy without entropy = -417.18678873 energy(sigma->0) = -417.18748916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2685
total energy-change (2. order) :-0.1986593E-04 (-0.1461694E-07)
number of electron 674.0000010 magnetization -0.0009216
augmentation part 200.2180916 magnetization -0.0003618
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.069704 electrons x Angstroem
Tr[quadrupol] -14345.039912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 2.884794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15395E-03 rms(broyden)= 0.15031E-03
rms(prec ) = 0.20409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
11.7581 8.4895 5.7305 3.0882 2.3665 2.0313 1.8226 1.4238 1.2129 1.2129
0.8727 0.8727 0.9406 0.8517 0.0192 0.7050 0.6481 0.6481 0.5169 0.5169
0.5738 0.4240 0.3731 0.3731 0.3815 0.1683 0.1660 0.1754 0.1971 0.3584
0.3376 0.3285 0.2253 0.3079 0.2997 0.2858 0.2715 0.2694 0.2542 0.2449
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.53697857
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.02997329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74889056
PAW double counting = 61494.38350860 -59872.67570394
entropy T*S EENTRO = -0.00105086
eigenvalues EBANDS = -2588.23889071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18785924 eV
energy without entropy = -417.18680838 energy(sigma->0) = -417.18750896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2674
total energy-change (2. order) :-0.1337227E-04 (-0.1872701E-07)
number of electron 674.0000010 magnetization -0.0010811
augmentation part 200.2180786 magnetization -0.0008572
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.069903 electrons x Angstroem
Tr[quadrupol] -14344.943973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 1.015920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20117E-03 rms(broyden)= 0.19841E-03
rms(prec ) = 0.28572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
11.7925 8.5720 5.8863 3.0878 2.4668 2.0552 1.8437 1.4673 1.2231 1.2231
0.9524 0.8534 0.8534 0.8494 0.7498 0.6764 0.6764 0.5384 0.5384 0.6374
0.0165 0.4183 0.4183 0.3928 0.3928 0.3665 0.1683 0.1662 0.1742 0.1972
0.3370 0.3312 0.3111 0.2932 0.2932 0.2278 0.2654 0.2654 0.2714 0.2542
0.2437 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66810406
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.03352136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74890262
PAW double counting = 61494.37590755 -59872.66810439
entropy T*S EENTRO = -0.00105131
eigenvalues EBANDS = -2586.36649163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18787262 eV
energy without entropy = -417.18682131 energy(sigma->0) = -417.18752218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2516
total energy-change (2. order) :-0.7970688E-05 (-0.1094044E-07)
number of electron 674.0000010 magnetization -0.0010811
augmentation part 200.2180786 magnetization -0.0008572
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.069863 electrons x Angstroem
Tr[quadrupol] -14344.911736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 0.390005 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04218969
Ewald energy TEWEN = 353898.13774852
-Hartree energ DENC = -403762.02666877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74886234
PAW double counting = 61494.37301249 -59872.66524940
entropy T*S EENTRO = -0.00105175
eigenvalues EBANDS = -2585.74735703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18788059 eV
energy without entropy = -417.18682884 energy(sigma->0) = -417.18753000
--------------------------------------------------------------------------------------------------------
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 -73.9419 2 -73.9337 3 -73.9351 4 -73.9453 5 -73.9409
6 -73.9447 7 -73.9391 8 -73.9419 9 -73.9521 10 -73.9327
11 -73.9437 12 -73.9304 13 -73.9482 14 -73.9435 15 -73.9470
16 -73.9358 17 -74.4565 18 -74.4684 19 -74.4489 20 -74.4560
21 -74.4545 22 -74.4635 23 -74.4493 24 -74.4668 25 -74.4558
26 -74.4532 27 -74.4595 28 -74.4559 29 -74.4680 30 -74.4645
31 -74.4634 32 -74.4635 33 -74.4726 34 -74.4542 35 -74.4814
36 -74.4603 37 -74.4556 38 -74.4492 39 -74.4573 40 -74.4604
41 -74.4541 42 -74.4521 43 -74.4572 44 -74.4457 45 -74.4465
46 -74.4560 47 -74.4860 48 -74.4483 49 -73.9467 50 -73.9337
51 -73.9763 52 -73.9500 53 -74.0152 54 -73.9105 55 -73.9514
56 -73.9437 57 -73.9419 58 -73.9397 59 -73.9428 60 -73.9445
61 -73.9488 62 -73.9748 63 -73.9234 64 -73.9517 65 -40.5369
66 -40.0452 67 -39.6143 68 -40.1380 69 -76.7288 70 -76.3782
71 -76.8491 72 -75.7495 73 -94.9331
E-fermi : -0.2912 XC(G=0): -5.1266 alpha+bet : -5.3832
Fermi energy: -0.2911767064
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3573 1.00000
2 -20.9691 1.00000
3 -20.8109 1.00000
4 -20.4644 1.00000
5 -12.3452 1.00000
6 -9.8928 1.00000
7 -9.7962 1.00000
8 -8.6450 1.00000
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60 -5.9053 1.00000
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319 -0.4241 1.00055
320 -0.4217 1.00069
321 -0.4200 1.00081
322 -0.3185 0.89494
323 -0.3035 0.70172
324 -0.2602 0.07099
325 -0.2589 0.06039
326 -0.2552 0.03340
327 -0.2529 0.01903
328 -0.2515 0.01136
329 -0.2489 -0.00081
330 -0.2454 -0.01406
331 -0.2433 -0.02023
332 -0.2426 -0.02191
333 -0.2367 -0.03210
334 -0.2345 -0.03401
335 -0.2264 -0.03474
336 -0.1896 -0.00719
337 -0.1883 -0.00663
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344 -0.0102 -0.00000
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347 0.0063 -0.00000
348 0.0089 -0.00000
349 0.0132 -0.00000
350 0.0141 -0.00000
351 0.0180 -0.00000
352 0.0204 -0.00000
353 0.0941 -0.00000
354 0.2949 -0.00000
355 0.2972 -0.00000
356 0.2989 -0.00000
357 0.3225 -0.00000
358 0.3229 -0.00000
359 0.3246 -0.00000
360 0.3822 -0.00000
361 0.6531 -0.00000
362 0.6664 -0.00000
363 0.6914 -0.00000
364 1.7767 0.00000
365 1.7786 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) -37.72125
E6 (eV) : -19.9456
E8 (eV) : -17.7756
% 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 389348.45337388838.70902************ -330.94612 -209.39659 -41.79656
Hartree399585.65015399192.30752************ -233.56468 -176.93261 14.80398
E(xc) -2991.05947 -2991.39607 -3009.40181 -0.39172 -0.14006 -0.29952
Local ************************807153.85314 543.32469 386.10375 16.43070
n-local 307.66172 301.14351 238.78704 1.81027 2.03475 0.78568
augment 3336.23671 3338.60126 3449.96248 0.59619 -1.16345 -0.33602
Kinetic 9867.02071 9875.07667 10142.08179 18.51227 0.36522 10.54141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69322 -39.62446 -26.78071 0.02450 0.01676 -0.01829
-------------------------------------------------------------------------------------
Total -67.18341 -66.82667 -3.13170 -0.63459 0.88776 0.11137
in kB -34.80484 -34.62003 -1.62240 -0.32875 0.45991 0.05770
external pressure = -23.68 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
-----------------------------------------------------------------------------------------------
-.571E+00 0.437E-01 0.287E+04 0.559E+00 -.178E-01 -.287E+04 0.126E-01 -.271E-01 -.103E+01 0.120E-03 -.710E-03 0.652E-03
0.375E+00 -.499E+00 0.287E+04 -.364E+00 0.497E+00 -.287E+04 -.126E-01 0.340E-02 -.992E+00 0.647E-04 -.176E-03 0.150E-03
-.162E-01 -.770E+00 0.288E+04 0.445E-01 0.778E+00 -.287E+04 -.272E-01 -.803E-02 -.102E+01 0.937E-04 -.696E-03 0.500E-03
0.121E+01 -.164E+01 0.287E+04 -.120E+01 0.165E+01 -.287E+04 -.618E-02 -.110E-01 -.102E+01 -.364E-03 0.108E-03 0.273E-03
0.111E+01 0.145E+01 0.287E+04 -.112E+01 -.143E+01 -.287E+04 0.110E-01 -.226E-01 -.104E+01 -.335E-03 0.395E-04 0.860E-03
0.755E+00 0.138E+01 0.287E+04 -.743E+00 -.135E+01 -.287E+04 -.105E-01 -.302E-01 -.108E+01 -.348E-03 0.533E-03 0.726E-03
-.682E+00 0.220E+01 0.287E+04 0.696E+00 -.217E+01 -.287E+04 -.130E-01 -.311E-01 -.105E+01 0.100E-03 -.238E-03 0.954E-03
0.170E+01 0.937E+00 0.287E+04 -.169E+01 -.934E+00 -.287E+04 -.121E-01 -.814E-02 -.103E+01 -.360E-03 0.551E-03 0.386E-03
-.130E+00 -.203E+01 0.287E+04 0.134E+00 0.203E+01 -.287E+04 -.104E-02 -.357E-02 -.102E+01 -.849E-04 0.225E-03 0.526E-03
0.760E-01 -.149E+01 0.288E+04 -.103E+00 0.150E+01 -.287E+04 0.303E-01 -.125E-01 -.103E+01 -.972E-04 -.296E-03 0.645E-03
-.153E+01 -.732E+00 0.287E+04 0.151E+01 0.726E+00 -.287E+04 0.223E-01 0.549E-02 -.100E+01 0.385E-03 -.625E-04 0.377E-03
0.397E+00 -.206E+01 0.288E+04 -.395E+00 0.207E+01 -.288E+04 0.126E-02 -.924E-02 -.102E+01 -.116E-03 -.280E-03 0.484E-03
-.168E+01 0.138E+01 0.287E+04 0.168E+01 -.137E+01 -.287E+04 0.601E-02 -.404E-02 -.107E+01 0.387E-03 0.439E-03 0.688E-03
-.103E+01 0.145E+01 0.288E+04 0.104E+01 -.142E+01 -.287E+04 -.870E-02 -.254E-01 -.104E+01 0.361E-03 -.675E-04 0.676E-03
-.780E+00 0.112E+01 0.287E+04 0.780E+00 -.113E+01 -.287E+04 -.506E-03 0.468E-02 -.996E+00 0.321E-03 0.457E-03 0.345E-03
0.733E+00 0.632E+00 0.288E+04 -.743E+00 -.613E+00 -.288E+04 0.109E-01 -.182E-01 -.103E+01 -.125E-03 0.179E-03 0.622E-03
0.530E+00 -.189E+01 0.106E+04 -.538E+00 0.191E+01 -.106E+04 0.786E-02 -.141E-01 -.373E+00 0.182E-03 -.733E-03 0.108E-02
-.156E+01 0.437E+00 0.107E+04 0.156E+01 -.417E+00 -.107E+04 -.551E-02 -.171E-01 -.415E+00 -.110E-03 -.570E-03 0.126E-02
-.265E+01 -.229E+01 0.107E+04 0.264E+01 0.234E+01 -.107E+04 0.898E-02 -.481E-01 -.356E+00 0.238E-03 -.109E-02 0.109E-02
0.405E+01 0.634E+00 0.107E+04 -.404E+01 -.602E+00 -.107E+04 -.982E-02 -.322E-01 -.331E+00 -.459E-03 -.883E-04 0.107E-02
-.243E+00 0.146E+01 0.106E+04 0.233E+00 -.146E+01 -.106E+04 0.781E-02 0.880E-02 -.390E+00 0.503E-03 0.108E-03 0.102E-02
0.273E+01 0.403E+01 0.107E+04 -.271E+01 -.404E+01 -.107E+04 -.274E-01 0.770E-02 -.373E+00 -.147E-03 0.759E-03 0.102E-02
0.586E+00 -.119E+01 0.107E+04 -.568E+00 0.121E+01 -.106E+04 -.198E-01 -.266E-01 -.342E+00 -.412E-03 0.340E-03 0.998E-03
0.198E+01 0.227E+01 0.106E+04 -.190E+01 -.228E+01 -.106E+04 -.828E-01 0.143E-03 -.432E+00 -.702E-03 0.760E-03 0.119E-02
-.385E+01 0.658E+00 0.108E+04 0.382E+01 -.606E+00 -.108E+04 0.242E-01 -.479E-01 -.397E+00 0.476E-03 -.651E-03 0.118E-02
-.641E+00 -.563E+01 0.107E+04 0.652E+00 0.565E+01 -.107E+04 -.107E-01 -.172E-01 -.335E+00 -.140E-03 -.570E-03 0.965E-03
0.130E+01 0.744E+00 0.108E+04 -.130E+01 -.745E+00 -.108E+04 -.866E-03 0.287E-02 -.326E+00 0.927E-04 -.175E-03 0.994E-03
0.263E+01 -.529E+01 0.107E+04 -.263E+01 0.528E+01 -.107E+04 0.448E-03 0.526E-02 -.353E+00 -.282E-03 -.205E-03 0.929E-03
-.283E+01 0.348E+01 0.106E+04 0.283E+01 -.348E+01 -.106E+04 -.489E-02 0.344E-02 -.398E+00 0.122E-03 0.533E-03 0.124E-02
-.369E+00 0.427E+00 0.106E+04 0.355E+00 -.446E+00 -.106E+04 0.157E-01 0.199E-01 -.424E+00 0.420E-03 0.419E-03 0.108E-02
-.143E+01 0.518E+01 0.107E+04 0.137E+01 -.519E+01 -.107E+04 0.570E-01 0.427E-02 -.415E+00 0.725E-03 0.514E-03 0.111E-02
0.157E+00 -.284E+01 0.105E+04 -.145E+00 0.274E+01 -.105E+04 -.912E-02 0.958E-01 -.508E+00 -.510E-03 0.663E-03 0.104E-02
0.909E+01 0.176E+02 -.741E+03 -.906E+01 -.176E+02 0.741E+03 -.370E-01 -.890E-02 0.321E+00 0.400E-03 0.270E-03 0.936E-03
0.157E+02 -.494E+01 -.734E+03 -.157E+02 0.494E+01 0.733E+03 -.515E-03 -.395E-02 0.368E+00 -.269E-03 -.312E-03 0.658E-03
0.105E+02 0.985E+01 -.764E+03 -.105E+02 -.984E+01 0.764E+03 0.313E-01 -.158E-01 0.376E+00 -.632E-03 0.383E-03 0.831E-03
0.276E+01 -.313E+01 -.762E+03 -.279E+01 0.309E+01 0.762E+03 0.262E-01 0.388E-01 0.419E+00 -.346E-03 -.656E-03 0.611E-03
0.254E+01 0.139E+02 -.777E+03 -.251E+01 -.139E+02 0.776E+03 -.240E-01 0.368E-02 0.369E+00 0.663E-03 0.497E-03 0.102E-02
-.425E+01 -.568E+01 -.778E+03 0.424E+01 0.567E+01 0.778E+03 0.678E-02 0.768E-02 0.397E+00 0.320E-03 -.625E-03 0.947E-03
0.300E+01 0.593E+01 -.779E+03 -.301E+01 -.595E+01 0.779E+03 0.103E-02 0.180E-01 0.389E+00 -.288E-04 0.506E-03 0.116E-02
0.710E+01 -.633E+01 -.772E+03 -.709E+01 0.638E+01 0.772E+03 -.173E-01 -.555E-01 0.391E+00 -.354E-04 -.119E-04 0.746E-03
-.168E+02 -.630E+01 -.747E+03 0.168E+02 0.626E+01 0.747E+03 -.481E-02 0.287E-01 0.421E+00 0.214E-03 -.102E-02 0.733E-03
-.933E+01 0.144E+02 -.742E+03 0.943E+01 -.144E+02 0.742E+03 -.942E-01 0.404E-02 0.481E+00 0.568E-03 0.131E-03 0.814E-03
-.220E+01 -.774E+01 -.722E+03 0.217E+01 0.775E+01 0.722E+03 0.162E-01 -.164E-01 0.280E+00 0.398E-03 -.711E-03 0.859E-03
-.964E+01 0.574E+01 -.772E+03 0.960E+01 -.577E+01 0.771E+03 0.301E-01 0.443E-01 0.384E+00 -.338E-03 0.251E-03 0.683E-03
-.677E+01 -.169E+02 -.757E+03 0.677E+01 0.170E+02 0.756E+03 -.154E-02 -.432E-01 0.407E+00 -.292E-04 -.488E-03 0.105E-02
-.166E+01 -.220E+01 -.784E+03 0.164E+01 0.221E+01 0.784E+03 0.215E-01 -.113E-01 0.391E+00 -.608E-03 0.824E-03 0.992E-03
0.422E+01 -.202E+02 -.774E+03 -.422E+01 0.201E+02 0.774E+03 -.486E-03 0.125E+00 0.180E+00 -.253E-03 0.120E-03 0.829E-03
-.376E+01 0.576E+01 -.781E+03 0.377E+01 -.575E+01 0.781E+03 -.155E-01 -.145E-01 0.375E+00 -.279E-04 0.852E-03 0.772E-03
0.102E+02 0.606E+02 -.243E+04 -.100E+02 -.611E+02 0.243E+04 -.205E+00 0.418E+00 0.109E+01 0.448E-03 -.174E-03 0.149E-03
0.274E+02 0.600E+02 -.260E+04 -.274E+02 -.601E+02 0.260E+04 -.470E-01 0.104E+00 0.100E+01 0.320E-03 0.418E-03 0.337E-03
0.707E+02 0.572E+02 -.250E+04 -.711E+02 -.581E+02 0.250E+04 0.430E+00 0.866E+00 0.220E+01 -.493E-04 -.129E-03 0.195E-03
-.111E+02 0.670E+02 -.258E+04 0.111E+02 -.670E+02 0.258E+04 -.188E-01 0.749E-02 0.805E+00 0.209E-03 0.550E-03 -.281E-04
0.259E+02 -.826E+02 -.245E+04 -.256E+02 0.834E+02 0.245E+04 -.393E+00 -.814E+00 0.238E+01 0.154E-03 -.368E-03 0.309E-03
0.132E+02 -.259E+02 -.262E+04 -.133E+02 0.260E+02 0.262E+04 0.568E-01 -.946E-01 0.912E+00 -.883E-04 0.410E-03 0.140E-03
0.540E+02 -.260E+02 -.257E+04 -.544E+02 0.262E+02 0.257E+04 0.387E+00 -.237E+00 0.123E+01 -.210E-03 -.304E-03 0.657E-04
0.880E+01 0.756E+01 -.264E+04 -.883E+01 -.751E+01 0.264E+04 0.228E-01 -.523E-01 0.988E+00 0.197E-03 0.176E-03 0.189E-03
0.119E+02 0.157E+02 -.264E+04 -.120E+02 -.158E+02 0.263E+04 0.375E-01 0.105E+00 0.100E+01 -.305E-03 0.466E-03 0.240E-03
-.248E+01 0.127E+02 -.261E+04 0.235E+01 -.127E+02 0.261E+04 0.125E+00 0.194E-01 0.101E+01 -.385E-03 -.179E-03 -.175E-03
-.287E+02 0.179E+02 -.262E+04 0.286E+02 -.179E+02 0.262E+04 0.335E-01 0.333E-02 0.958E+00 -.224E-03 0.591E-03 -.129E-03
-.802E+02 0.242E+02 -.253E+04 0.801E+02 -.243E+02 0.253E+04 0.496E-01 0.223E-01 0.293E+00 -.191E-04 -.247E-03 -.235E-03
-.159E+02 -.267E+02 -.263E+04 0.159E+02 0.268E+02 0.262E+04 -.229E-04 -.103E-01 0.101E+01 0.367E-04 -.195E-04 0.405E-03
-.485E+02 -.798E+02 -.247E+04 0.489E+02 0.798E+02 0.247E+04 -.340E+00 0.481E-01 0.612E+00 0.102E-03 -.740E-03 0.208E-03
-.568E+01 -.577E+02 -.261E+04 0.577E+01 0.579E+02 0.261E+04 -.967E-01 -.120E+00 0.102E+01 -.142E-03 0.227E-03 0.332E-03
-.391E+02 -.281E+02 -.261E+04 0.391E+02 0.281E+02 0.260E+04 -.116E-01 -.277E-01 0.955E+00 -.495E-04 -.673E-03 -.148E-04
-.170E+02 0.268E+02 -.212E+03 0.166E+02 -.269E+02 0.204E+03 0.401E+00 -.560E+00 0.782E+01 -.144E-04 0.179E-04 -.325E-04
-.615E+02 -.633E+01 -.244E+03 0.659E+02 0.563E+01 0.239E+03 -.422E+01 0.727E+00 0.543E+01 -.926E-05 -.441E-04 -.176E-04
-.264E+02 0.358E+02 -.320E+03 0.328E+02 -.395E+02 0.323E+03 -.641E+01 0.365E+01 -.346E+01 0.332E-04 -.196E-04 -.536E-05
0.255E+02 -.896E+02 -.337E+03 -.262E+02 0.974E+02 0.340E+03 0.504E+00 -.761E+01 -.335E+01 0.257E-04 -.330E-04 -.128E-04
-.397E+02 -.196E+03 -.167E+04 0.117E+02 0.217E+03 0.167E+04 0.280E+02 -.206E+02 0.145E+01 -.155E-04 -.245E-03 -.984E-04
0.172E+03 -.188E+01 -.181E+04 -.200E+03 -.183E+02 0.179E+04 0.283E+02 0.203E+02 0.268E+02 0.194E-03 -.160E-03 0.251E-04
-.181E+03 0.255E+03 -.168E+04 0.198E+03 -.287E+03 0.170E+04 -.171E+02 0.321E+02 -.251E+02 -.152E-03 0.150E-03 -.251E-03
0.258E+03 0.618E+02 -.169E+04 -.306E+03 -.709E+02 0.170E+04 0.474E+02 0.906E+01 -.129E+02 0.807E-04 -.320E-04 -.201E-03
-.195E+03 -.112E+03 -.176E+04 0.198E+03 0.120E+03 0.178E+04 -.381E+01 -.806E+01 -.165E+02 -.102E-03 -.101E-03 -.232E-03
-----------------------------------------------------------------------------------------------
-.730E+02 -.291E+02 0.190E+02 0.227E-12 -.398E-12 -.191E-10 0.730E+02 0.291E+02 -.191E+02 0.295E-04 -.437E-03 0.409E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00171 6.36559 0.01955 0.000594 -0.001993 -0.005075
9.61863 8.76669 0.01700 -0.001642 0.001101 -0.003007
8.23219 6.36658 0.01869 0.001383 -0.001012 -0.004399
6.84450 8.76693 0.02667 0.003876 -0.000912 -0.001509
12.38700 3.96440 0.02071 0.000566 -0.000486 -0.003083
11.00364 1.56245 0.03072 0.000878 0.001007 -0.002960
9.61765 3.96437 0.02179 0.001276 0.000031 -0.003611
2.68826 1.56528 0.01893 0.002007 -0.004956 -0.008049
15.16033 8.76633 0.03244 0.003350 0.000354 0.000140
13.77224 6.36728 0.01688 0.002917 -0.000986 -0.001108
12.38725 8.76617 0.02418 0.002318 0.000077 -0.000188
5.45918 6.36616 0.01612 0.003772 0.000969 -0.001811
8.23082 1.56287 0.02655 0.002725 0.000966 -0.002465
6.84660 3.96393 0.02038 0.003200 0.000072 -0.005512
5.45987 1.56302 0.02427 -0.000128 -0.001733 -0.011047
4.07326 3.96421 0.01478 0.001212 0.000186 -0.007916
12.38748 7.16052 2.31666 -0.000017 -0.001035 -0.005882
11.00249 4.75712 2.31692 -0.006629 0.002571 0.006086
9.61710 7.16404 2.31384 0.000089 -0.002526 -0.004116
13.77408 4.75983 2.30713 0.002240 -0.000283 -0.004851
11.00274 9.56067 2.32314 -0.002094 0.000991 -0.007095
4.07489 2.36034 2.31501 -0.003319 -0.002235 -0.008935
8.23357 9.56471 2.31450 -0.001630 -0.012547 0.010763
12.39244 2.35700 2.32134 -0.003861 -0.002690 -0.008877
8.23081 4.76074 2.31312 -0.002204 0.003163 0.002963
6.84349 7.16087 2.31564 0.001155 -0.004337 0.005576
5.45847 4.75944 2.30707 0.002167 0.002269 -0.003172
15.16076 7.15851 2.31793 0.004005 -0.000266 0.001981
9.61915 2.35549 2.32161 -0.000081 0.004287 0.003155
13.77346 9.56005 2.32654 0.001784 0.000456 -0.001388
6.84482 2.35854 2.31998 -0.000250 0.000005 -0.011562
16.54715 9.55347 2.33553 0.002633 -0.002716 -0.003619
5.46034 3.15167 4.56854 -0.001088 -0.003594 -0.020299
4.06945 5.55242 4.55545 -0.002454 -0.003126 -0.002517
2.68192 3.15167 4.57063 -0.011191 -0.003104 -0.017875
12.38301 5.55003 4.56648 -0.004613 0.001623 -0.009279
6.84618 0.75608 4.58467 0.002119 0.000857 -0.012101
11.00170 7.95576 4.57881 0.002169 -0.003937 -0.010016
4.07174 0.75668 4.57969 -0.003454 -0.005061 -0.010157
13.77299 7.96048 4.57685 -0.000609 0.000862 -0.006102
9.61775 5.55284 4.56929 -0.000764 -0.012387 0.002544
8.23902 3.15144 4.57156 0.002847 0.001279 0.003707
6.84438 5.55471 4.56277 -0.013647 -0.007972 -0.000842
11.00122 3.14818 4.58063 -0.012872 0.007578 0.003781
8.23051 7.96347 4.56804 -0.000559 -0.004264 -0.007380
1.29882 0.75278 4.58437 -0.004617 -0.005511 -0.007867
5.45862 7.94580 4.59586 -0.002219 -0.004392 0.003389
9.61785 0.75141 4.58959 0.001052 -0.000070 -0.009382
6.85038 3.93429 6.84690 -0.006701 -0.017480 -0.007371
5.45680 1.54427 6.88087 -0.005215 -0.014002 -0.015611
4.05332 3.93191 6.83418 -0.003431 -0.010488 -0.015837
8.22973 1.54765 6.88811 0.002146 -0.002298 0.004981
5.45227 6.33969 6.86310 -0.006080 -0.013990 0.024930
15.15258 8.75289 6.89051 -0.003563 -0.000809 -0.009521
13.75131 6.35672 6.84022 -0.008132 -0.007477 -0.009546
12.38266 8.75482 6.88342 -0.004187 -0.001301 -0.012946
2.67881 1.54260 6.88098 -0.003785 -0.006890 -0.018969
12.37553 3.94795 6.87401 -0.006436 -0.001977 -0.011104
10.99650 1.54879 6.88840 -0.000749 0.000849 -0.015445
9.61500 3.94874 6.88859 -0.015342 0.001732 0.068532
9.61378 8.75207 6.87661 0.004988 0.001419 -0.003191
8.24097 6.35768 6.84449 0.004780 0.014631 -0.041083
6.84661 8.75183 6.88209 -0.009840 -0.003460 -0.000924
10.99835 6.35170 6.87470 -0.005500 -0.006820 0.002045
8.43405 3.39490 9.61583 0.075608 -0.669341 -0.157202
8.24960 5.29540 8.91323 0.156136 0.024267 0.375005
5.52300 4.89157 9.62284 0.071876 -0.006610 0.128957
4.70317 6.19717 9.60036 -0.126823 0.102494 0.132334
7.61186 5.42455 9.68434 -0.028214 0.236415 0.229002
4.74311 5.31145 9.19833 -0.055469 0.140923 -0.035217
8.50000 3.29830 10.59630 0.113267 0.157599 -0.193415
6.39622 4.39991 11.47075 0.302202 -0.020994 0.139965
7.80179 4.66244 11.16971 -0.413928 0.167034 -0.367401
-----------------------------------------------------------------------------------
total drift: -0.000156 -0.000122 -0.005927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9091292824 eV
energy without entropy= -454.9080775342 energy(sigma->0) = -454.90877870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
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 0.215 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 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 7.198 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 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.215 7.806
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.794
53 0.361 0.216 7.203 7.779
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.214 7.202 7.792
57 0.375 0.214 7.203 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.377 0.219 7.205 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.222 7.213 7.814
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 1.151 0.637 0.353 2.141
66 1.122 0.644 0.324 2.091
67 1.155 0.648 0.350 2.153
68 1.179 0.629 0.354 2.162
69 0.151 0.633 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.154 0.626 0.000 0.780
73 0.523 0.670 0.097 1.290
--------------------------------------------------
tot 29.41 21.36 462.32 513.09
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): 6117.950
User time (sec): 4958.370
System time (sec): 1159.580
Elapsed time (sec): 6121.031
Maximum memory used (kb): 212572.
Average memory used (kb): N/A
Minor page faults: 581607
Major page faults: 10
Voluntary context switches: 2987