./iterations/neb0_image01_iter2_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 2024.09.16 11:30:06
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 0.665 0.665 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.415 0.915 0.001- 3 2.77 1 2.77 4 2.77 15 2.77 11 2.77 8 2.77 21 2.77 23 2.77
19 2.77
3 0.415 0.665 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.77 25 2.77
26 2.77
4 0.165 0.915 0.001- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.77 32 2.77
26 2.77
5 0.915 0.415 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.915 0.165 0.001- 9 2.77 13 2.77 4 2.77 5 2.77 7 2.77 8 2.77 29 2.77 32 2.77
24 2.77
7 0.665 0.415 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.77 29 2.77
25 2.77
8 0.165 0.165 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.915 0.915 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.77 30 2.77
28 2.77
10 0.915 0.665 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
11 0.665 0.915 0.001- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 30 2.77 21 2.77
17 2.77
12 0.165 0.665 0.001- 10 2.77 4 2.77 16 2.77 3 2.77 9 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.665 0.165 0.001- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77
31 2.77
14 0.415 0.415 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.415 0.165 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.165 0.415 0.001- 12 2.77 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 27 2.77 22 2.77
20 2.77
17 0.748 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 1 2.77 10 2.77 11 2.77
18 0.748 0.499 0.079- 36 2.77 41 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 7 2.77 5 2.77 1 2.77
19 0.498 0.749 0.079- 45 2.77 38 2.77 25 2.77 18 2.77 17 2.77 21 2.77 26 2.77 23 2.77
3 2.77 1 2.77 2 2.77 41 2.77
20 0.998 0.499 0.079- 36 2.77 27 2.77 22 2.77 24 2.77 28 2.77 17 2.77 18 2.77 16 2.77
5 2.77 10 2.77 34 2.78 35 2.79
21 0.498 0.999 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.248 0.249 0.079- 20 2.77 24 2.77 27 2.77 31 2.77 39 2.77 23 2.77 21 2.77 8 2.77
16 2.77 15 2.77 33 2.77 35 2.78
23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77
22 2.77 4 2.77 2 2.77 8 2.77
24 0.998 0.249 0.079- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
8 2.77 5 2.77 6 2.77 35 2.79
25 0.498 0.499 0.079- 42 2.77 41 2.77 43 2.77 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.77 3 2.77 7 2.77
26 0.248 0.749 0.079- 47 2.76 45 2.77 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77
27 2.77 12 2.77 3 2.77 4 2.77
27 0.248 0.499 0.079- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 25 2.77 26 2.77 16 2.77
12 2.77 14 2.77 34 2.78 33 2.78
28 0.998 0.749 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.748 0.249 0.079- 42 2.76 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
13 2.77 6 2.77 7 2.77 48 2.77
30 0.748 0.999 0.079- 37 2.76 40 2.77 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 11 2.77 9 2.77 13 2.77
31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.998 0.999 0.079- 46 2.76 47 2.77 48 2.77 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77
24 2.77 9 2.77 4 2.77 6 2.77
33 0.331 0.332 0.157- 35 2.76 34 2.76 39 2.77 22 2.77 43 2.78 37 2.78 27 2.78 49 2.78
31 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 36 2.78 47 2.78 40 2.78 27 2.78 20 2.78
28 2.79 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79
24 2.79 58 2.79 57 2.80 51 2.81
36 0.832 0.581 0.156- 18 2.77 20 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 40 2.77
34 2.78 55 2.79 58 2.81 64 2.81
37 0.582 0.082 0.156- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 2.77 40 2.77 45 2.77 41 2.77
37 2.77 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.77 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.77 25 2.77 43 2.77 42 2.77 36 2.77 44 2.77 19 2.77 45 2.77
38 2.77 64 2.80 62 2.81 60 2.81
42 0.582 0.331 0.156- 29 2.76 31 2.76 25 2.77 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.332 0.582 0.156- 45 2.77 25 2.77 27 2.77 41 2.77 26 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.79 53 2.80 62 2.81
44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.332 0.831 0.156- 26 2.77 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.082 0.156- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.081 0.832 0.156- 28 2.76 26 2.76 40 2.77 32 2.77 48 2.77 43 2.77 46 2.77 45 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.832 0.081 0.156- 42 2.77 32 2.77 46 2.77 37 2.77 47 2.77 30 2.77 44 2.77 40 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 51 2.79 37 2.79 49 2.79 39 2.80
33 2.80
51 0.166 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82
34 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.77 62 2.77 55 2.79 34 2.79 43 2.80 47 2.80 49 2.80
51 2.80
54 0.915 0.914 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 53 2.79 34 2.79 36 2.79 51 2.80
40 2.80
56 0.666 0.914 0.236- 50 2.75 55 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 51 2.78 50 2.79 46 2.79 58 2.79 39 2.80
35 2.80
58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 57 2.79 35 2.79 44 2.79
36 2.81
59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.82
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 64 2.76 61 2.76 49 2.77 60 2.77 53 2.77 63 2.77 41 2.81 43 2.81
45 2.82
63 0.166 0.914 0.235- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81
46 2.81
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.509 0.349 0.327- 69 1.29 66 1.73
66 0.411 0.527 0.317- 69 0.95 65 1.73 67 2.29 49 2.70
67 0.250 0.457 0.324- 70 0.93 68 1.46 66 2.29
68 0.100 0.553 0.322- 70 0.90 67 1.46
69 0.407 0.468 0.340- 66 0.95 65 1.29
70 0.166 0.465 0.314- 68 0.90 67 0.93
71 0.553 0.440 0.393-
72 0.302 0.564 0.412- 73 1.24
73 0.418 0.468 0.400- 72 1.24
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664634850 0.665294800 0.000617440
0.414635360 0.915293560 0.000617060
0.414635960 0.665294250 0.000617590
0.164635410 0.915295200 0.000616100
0.914635090 0.415292780 0.000617260
0.914634700 0.165293360 0.000616120
0.664635620 0.415293850 0.000616390
0.164634500 0.165293490 0.000617180
0.914634170 0.915296330 0.000616870
0.914634220 0.665295730 0.000617390
0.664635320 0.915294110 0.000616600
0.164634810 0.665295020 0.000617570
0.664637650 0.165292550 0.000616550
0.414636900 0.415293680 0.000617490
0.414636770 0.165293090 0.000617490
0.164635530 0.415293900 0.000616770
0.747967040 0.748621440 0.078529600
0.747967020 0.498625100 0.078528960
0.497967420 0.748622770 0.078530870
0.997973290 0.498621630 0.078533150
0.497965450 0.998622890 0.078529220
0.247962710 0.248630160 0.078532380
0.247968380 0.998624050 0.078528820
0.997971770 0.248629500 0.078532370
0.497964470 0.498626240 0.078529340
0.247967050 0.748623680 0.078529410
0.247962940 0.498621860 0.078532890
0.997970500 0.748616010 0.078530470
0.747969490 0.248621540 0.078528940
0.747966810 0.998624880 0.078529400
0.497958790 0.248627310 0.078530750
0.997966610 0.998623860 0.078528830
0.330877760 0.331644750 0.156733870
0.082103570 0.580859230 0.156918600
0.082222590 0.331905220 0.156985320
0.831563620 0.581351460 0.156261140
0.581961790 0.081513040 0.156117350
0.581855960 0.831312810 0.156233710
0.331783610 0.081050460 0.156214140
0.831825960 0.831486250 0.156082130
0.581775300 0.581105230 0.156318610
0.582185610 0.331002740 0.155987630
0.331594040 0.581759910 0.156315490
0.832009450 0.331115880 0.156116000
0.331604100 0.831327990 0.156261350
0.081388690 0.081554570 0.156070900
0.081374090 0.831532340 0.156132420
0.831757210 0.081422220 0.156360000
0.417841970 0.413352190 0.234539820
0.417211310 0.161757850 0.235218490
0.165548180 0.413001320 0.237145660
0.666026140 0.163491970 0.235791380
0.165201930 0.665879110 0.235419970
0.914978650 0.914497840 0.235523160
0.913472550 0.665366140 0.235304220
0.665574630 0.913844610 0.235532690
0.165740320 0.162016270 0.235289510
0.913783610 0.414032670 0.235406520
0.915482210 0.163867040 0.235624240
0.666072500 0.413829200 0.235736040
0.415846450 0.913339810 0.235566620
0.416196400 0.664218220 0.235926320
0.165638670 0.914114070 0.235484520
0.665177260 0.664057550 0.235657620
0.508612550 0.349482990 0.326833230
0.411201350 0.526914530 0.317353880
0.250014230 0.456704150 0.323538170
0.100291540 0.552705020 0.321588080
0.407397900 0.467858980 0.340362310
0.165721070 0.464893760 0.314267310
0.553006170 0.440320860 0.393044090
0.302430080 0.564030040 0.412205620
0.418176530 0.468110520 0.399955980
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 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)
0.66463485 0.66529480 0.00061744
0.41463536 0.91529356 0.00061706
0.41463596 0.66529425 0.00061759
0.16463541 0.91529520 0.00061610
0.91463509 0.41529278 0.00061726
0.91463470 0.16529336 0.00061612
0.66463562 0.41529385 0.00061639
0.16463450 0.16529349 0.00061718
0.91463417 0.91529633 0.00061687
0.91463422 0.66529573 0.00061739
0.66463532 0.91529411 0.00061660
0.16463481 0.66529502 0.00061757
0.66463765 0.16529255 0.00061655
0.41463690 0.41529368 0.00061749
0.41463677 0.16529309 0.00061749
0.16463553 0.41529390 0.00061677
0.74796704 0.74862144 0.07852960
0.74796702 0.49862510 0.07852896
0.49796742 0.74862277 0.07853087
0.99797329 0.49862163 0.07853315
0.49796545 0.99862289 0.07852922
0.24796271 0.24863016 0.07853238
0.24796838 0.99862405 0.07852882
0.99797177 0.24862950 0.07853237
0.49796447 0.49862624 0.07852934
0.24796705 0.74862368 0.07852941
0.24796294 0.49862186 0.07853289
0.99797050 0.74861601 0.07853047
0.74796949 0.24862154 0.07852894
0.74796681 0.99862488 0.07852940
0.49795879 0.24862731 0.07853075
0.99796661 0.99862386 0.07852883
0.33087776 0.33164475 0.15673387
0.08210357 0.58085923 0.15691860
0.08222259 0.33190522 0.15698532
0.83156362 0.58135146 0.15626114
0.58196179 0.08151304 0.15611735
0.58185596 0.83131281 0.15623371
0.33178361 0.08105046 0.15621414
0.83182596 0.83148625 0.15608213
0.58177530 0.58110523 0.15631861
0.58218561 0.33100274 0.15598763
0.33159404 0.58175991 0.15631549
0.83200945 0.33111588 0.15611600
0.33160410 0.83132799 0.15626135
0.08138869 0.08155457 0.15607090
0.08137409 0.83153234 0.15613242
0.83175721 0.08142222 0.15636000
0.41784197 0.41335219 0.23453982
0.41721131 0.16175785 0.23521849
0.16554818 0.41300132 0.23714566
0.66602614 0.16349197 0.23579138
0.16520193 0.66587911 0.23541997
0.91497865 0.91449784 0.23552316
0.91347255 0.66536614 0.23530422
0.66557463 0.91384461 0.23553269
0.16574032 0.16201627 0.23528951
0.91378361 0.41403267 0.23540652
0.91548221 0.16386704 0.23562424
0.66607250 0.41382920 0.23573604
0.41584645 0.91333981 0.23556662
0.41619640 0.66421822 0.23592632
0.16563867 0.91411407 0.23548452
0.66517726 0.66405755 0.23565762
0.50861255 0.34948299 0.32683323
0.41120135 0.52691453 0.31735388
0.25001423 0.45670415 0.32353817
0.10029154 0.55270502 0.32158808
0.40739790 0.46785898 0.34036231
0.16572107 0.46489376 0.31426731
0.55300617 0.44032086 0.39304409
0.30243008 0.56403004 0.41220562
0.41817653 0.46811052 0.39995598
position of ions in cartesian coordinates (Angst):
11.05676814 6.38785251 0.01793812
9.67090443 8.78822480 0.01792708
8.28505249 6.38784722 0.01794248
6.89918917 8.78824055 0.01789919
12.44262209 3.98744891 0.01793289
11.05675855 1.58707028 0.01789977
9.67090898 3.98745918 0.01790762
2.74158233 1.58707153 0.01793057
15.21435642 8.78825140 0.01792156
13.82849122 6.38786143 0.01793667
12.44263195 8.78823008 0.01791372
5.51331909 6.38785462 0.01794190
8.28506186 1.58706250 0.01791226
6.89919732 3.98745755 0.01793957
5.51333019 1.58706769 0.01793957
4.12745844 3.98745966 0.01791866
12.44258080 7.18791631 2.28147419
11.05673845 4.78756725 2.28145560
9.67086748 7.18792908 2.28151109
13.82851363 4.78753393 2.28157733
11.05670873 9.58831443 2.28146315
4.12740647 2.38723163 2.28155496
8.28502273 9.58832557 2.28145153
12.44267798 2.38722529 2.28155467
8.28499158 4.78757819 2.28146664
6.89914351 7.18793781 2.28146867
5.51322543 4.78753614 2.28156978
15.21431397 7.18786417 2.28149947
9.67088367 2.38714887 2.28145502
13.82845975 9.58833353 2.28146838
6.89907212 2.38720427 2.28150760
16.60017679 9.58832374 2.28145182
5.50686451 3.18429927 4.55349677
4.13023796 5.57714127 4.55886362
2.75149350 3.18680018 4.56080200
12.44215498 5.58186744 4.53976282
6.90401540 0.78265045 4.53558537
11.05931938 7.98188054 4.53896591
4.12775073 0.77820897 4.53839736
13.83167314 7.98354583 4.53456215
9.67141198 5.57950325 4.54143246
8.28953047 3.17813499 4.53181670
6.90130664 5.58578918 4.54134182
11.05992950 3.17922131 4.53554615
8.28488627 7.98202629 4.53976892
1.35444189 0.78304921 4.53423589
5.51174407 7.98398836 4.53602319
9.67296869 0.78177844 4.54263494
6.92396906 3.96881626 6.81394718
5.52227643 1.55312395 6.83366418
4.12486810 3.96544737 6.88965312
8.29047448 1.56977417 6.85030802
5.52284457 6.39346278 6.83951766
15.21374924 8.78058466 6.84251558
13.81600221 6.38853748 6.83615485
12.44501075 8.77431265 6.84279245
2.73567534 1.55560518 6.83572748
12.42619646 3.97534992 6.83912691
11.05824808 1.57337541 6.84545220
9.67872032 3.97339629 6.84870026
9.67350115 8.76946580 6.84377820
8.29638801 6.37751568 6.85422835
6.90376468 8.77689988 6.84139300
11.05592315 6.37597300 6.84642197
7.57627767 3.35557379 9.49529324
7.47987229 5.05918925 9.21989527
5.30359916 4.38506170 9.39956380
4.17581472 5.30681759 9.34290899
7.11033235 4.49216521 9.88834563
4.41444805 4.46369454 9.13022297
8.57202045 4.22775694 11.41887834
6.47968410 5.41555519 11.97556698
7.23122834 4.49458038 11.61968540
--------------------------------------------------------------------------------------------------------
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 4717 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9016
total energy-change (2. order) : 0.4250473E+04 (-0.2540854E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14442.746237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163647
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402354.18498233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24462313
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00252868
eigenvalues EBANDS = 2449.67535309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4250.47263729 eV
energy without entropy = 4250.47516597 energy(sigma->0) = 4250.47348018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4348530E+04 (-0.3955249E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14442.746237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163647
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402354.18498233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24462313
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00265588
eigenvalues EBANDS = -1898.85420536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.05704835 eV
energy without entropy = -98.05439247 energy(sigma->0) = -98.05616306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3242059E+03 (-0.3032182E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14442.746237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163647
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402354.18498233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24462313
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01072149
eigenvalues EBANDS = -2223.07349694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.26296256 eV
energy without entropy = -422.27368405 energy(sigma->0) = -422.26653639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.8412203E+01 (-0.8316638E+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 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14442.746237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163647
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402354.18498233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24462313
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01402366
eigenvalues EBANDS = -2231.48900172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.67516517 eV
energy without entropy = -430.68918884 energy(sigma->0) = -430.67983973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.2871068E+00 (-0.2860516E+00)
number of electron 674.0000009 magnetization 69.8130665
augmentation part 188.7674300 magnetization 54.4120334
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem
Tr[quadrupol] -14442.746237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11008E+02 rms(broyden)= 0.11008E+02
rms(prec ) = 0.11071E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64163647
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402354.18498233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24462313
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01409834
eigenvalues EBANDS = -2231.77618323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.96227200 eV
energy without entropy = -430.97637034 energy(sigma->0) = -430.96697145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.5333928E+02 (-0.1069880E+02)
number of electron 674.0000010 magnetization 66.5006900
augmentation part 199.4820467 magnetization 50.1311256
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.478302 electrons x Angstroem
Tr[quadrupol] -14433.154671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006693 eV
added-field ion interaction 24.216149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72823E+01 rms(broyden)= 0.72819E+01
rms(prec ) = 0.76995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.86168118
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401602.25886185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.21214457
PAW double counting = 52923.61626857 -51215.49685909
entropy T*S EENTRO = 0.01551347
eigenvalues EBANDS = -2872.81949273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.62299396 eV
energy without entropy = -377.63850743 energy(sigma->0) = -377.62816511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.4763750E+03 (-0.5636030E+02)
number of electron 674.0000008 magnetization 64.8009151
augmentation part 180.1611293 magnetization 46.2650315
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.030321 electrons x Angstroem
Tr[quadrupol] -14445.959144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.445951 eV
added-field ion interaction -272.037663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15759E+02 rms(broyden)= 0.15759E+02
rms(prec ) = 0.20837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
1.2273 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1080.16861216
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402533.77169309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.63598551
PAW double counting = 58380.89416553 -56713.53921984
entropy T*S EENTRO = -0.01461180
eigenvalues EBANDS = -2068.61787768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -853.99802729 eV
energy without entropy = -853.98341550 energy(sigma->0) = -853.99315669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10070
total energy-change (2. order) : 0.3433964E+03 (-0.1325170E+02)
number of electron 674.0000010 magnetization 62.3286000
augmentation part 196.1044373 magnetization 49.6158564
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.833211 electrons x Angstroem
Tr[quadrupol] -14444.086824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.234834 eV
added-field ion interaction 92.724382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96312E+01 rms(broyden)= 0.96308E+01
rms(prec ) = 0.10976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
1.5439 0.3414 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.14177390
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402096.65971024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.00335210
PAW double counting = 60988.76110404 -59348.46853687
entropy T*S EENTRO = 0.00887471
eigenvalues EBANDS = -2501.63506581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.60159626 eV
energy without entropy = -510.61047097 energy(sigma->0) = -510.60455449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.1071402E+03 (-0.7485756E+01)
number of electron 674.0000010 magnetization 60.3770601
augmentation part 201.2380766 magnetization 47.9283087
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.359069 electrons x Angstroem
Tr[quadrupol] -14419.825065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003772 eV
added-field ion interaction 14.965481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54383E+01 rms(broyden)= 0.54381E+01
rms(prec ) = 0.69171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
1.6884 0.5919 0.4274 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.61393444
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401422.24663974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04558020
PAW double counting = 63823.05224436 -62208.49967189
entropy T*S EENTRO = 0.00841075
eigenvalues EBANDS = -2969.68191608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.46144604 eV
energy without entropy = -403.46985679 energy(sigma->0) = -403.46424962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.1146792E+02 (-0.4549661E+01)
number of electron 674.0000010 magnetization 58.9085260
augmentation part 200.2877103 magnetization 44.1115333
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.072781 electrons x Angstroem
Tr[quadrupol] -14442.931149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.125693 eV
added-field ion interaction -74.021677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47006E+01 rms(broyden)= 0.47005E+01
rms(prec ) = 0.66922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
1.8087 0.7102 0.3745 0.3745 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.50485576
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401990.58231619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62126747
PAW double counting = 63817.32055241 -62191.80233649
entropy T*S EENTRO = -0.00919827
eigenvalues EBANDS = -2312.29296720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.99353058 eV
energy without entropy = -391.98433231 energy(sigma->0) = -391.99046449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1537249E+02 (-0.2349010E+01)
number of electron 674.0000010 magnetization 56.7985033
augmentation part 199.9800156 magnetization 39.2246982
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.901339 electrons x Angstroem
Tr[quadrupol] -14459.747703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023767 eV
added-field ion interaction -21.430946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40255E+01 rms(broyden)= 0.40253E+01
rms(prec ) = 0.49649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.1486 0.7515 0.4166 0.4166 0.1353 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.19751224
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402312.50563464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.57696553
PAW double counting = 64229.93524027 -62604.46007027
entropy T*S EENTRO = -0.00989656
eigenvalues EBANDS = -2030.60176607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.62103759 eV
energy without entropy = -376.61114103 energy(sigma->0) = -376.61773874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10011
total energy-change (2. order) : 0.6533473E+01 (-0.6889329E+00)
number of electron 674.0000010 magnetization 55.9549889
augmentation part 200.3277437 magnetization 40.2371966
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.216388 electrons x Angstroem
Tr[quadrupol] -14453.717090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction -2.562528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28216E+01 rms(broyden)= 0.28216E+01
rms(prec ) = 0.35081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.1144 0.6424 0.6424 0.4047 0.4047 0.1336 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08832735
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402176.67450866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.35135017
PAW double counting = 65421.58335503 -63806.17014638
entropy T*S EENTRO = 0.00030994
eigenvalues EBANDS = -2166.51286359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.08756421 eV
energy without entropy = -370.08787415 energy(sigma->0) = -370.08766752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.2289584E+01 (-0.4557566E+00)
number of electron 674.0000010 magnetization 55.3319219
augmentation part 200.8733325 magnetization 39.4938445
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.121050 electrons x Angstroem
Tr[quadrupol] -14446.977186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction 1.794678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22280E+01 rms(broyden)= 0.22280E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
2.1168 0.6069 0.6069 0.4483 0.4483 0.1341 0.2709 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44647437
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402018.72371106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36155038
PAW double counting = 65261.32458044 -63644.95856881
entropy T*S EENTRO = -0.00230088
eigenvalues EBANDS = -2327.49261684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.79798048 eV
energy without entropy = -367.79567960 energy(sigma->0) = -367.79721352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.5866036E+00 (-0.1355990E+00)
number of electron 674.0000010 magnetization 54.2323350
augmentation part 200.9755795 magnetization 38.1654431
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.246097 electrons x Angstroem
Tr[quadrupol] -14442.866042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001772 eV
added-field ion interaction 4.382870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13495E+01 rms(broyden)= 0.13494E+01
rms(prec ) = 0.14797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
2.1344 0.6714 0.6714 0.4110 0.4110 0.4159 0.1338 0.2180 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.03332397
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401932.90315043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51816107
PAW double counting = 65256.29942287 -63639.67109503
entropy T*S EENTRO = -0.01558585
eigenvalues EBANDS = -2413.71906541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.21137689 eV
energy without entropy = -367.19579103 energy(sigma->0) = -367.20618160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.4151992E+01 (-0.1108635E+00)
number of electron 674.0000010 magnetization 52.6528455
augmentation part 201.4776550 magnetization 36.3570076
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.395374 electrons x Angstroem
Tr[quadrupol] -14438.567047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004573 eV
added-field ion interaction 7.041434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12972E+01 rms(broyden)= 0.12967E+01
rms(prec ) = 0.13665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
2.0919 0.6802 0.6802 0.5343 0.5343 0.3835 0.3835 0.1339 0.2295 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.68908590
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401851.77905774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18134820
PAW double counting = 65405.11292559 -63789.15787666
entropy T*S EENTRO = -0.00580617
eigenvalues EBANDS = -2497.65060000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.36336896 eV
energy without entropy = -371.35756279 energy(sigma->0) = -371.36143357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.3892281E+01 (-0.9148817E-01)
number of electron 674.0000010 magnetization 49.5279304
augmentation part 200.8189750 magnetization 33.3400636
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.407701 electrons x Angstroem
Tr[quadrupol] -14438.805603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004863 eV
added-field ion interaction 8.477393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E+01 rms(broyden)= 0.10458E+01
rms(prec ) = 0.11426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
2.0006 1.0453 1.0453 0.7536 0.7536 0.3989 0.3989 0.1339 0.2585 0.2289
0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.12475579
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401876.41645023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29876408
PAW double counting = 65353.43336467 -63736.24812291
entropy T*S EENTRO = 0.00037295
eigenvalues EBANDS = -2476.69494613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.25564986 eV
energy without entropy = -375.25602281 energy(sigma->0) = -375.25577417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.6652371E+01 (-0.2166586E+00)
number of electron 674.0000010 magnetization 47.5753973
augmentation part 200.5190846 magnetization 32.2596074
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.533220 electrons x Angstroem
Tr[quadrupol] -14438.591874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008318 eV
added-field ion interaction 28.587533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85929E+00 rms(broyden)= 0.85927E+00
rms(prec ) = 0.92747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
1.9655 1.2737 1.2737 0.6541 0.6541 0.5290 0.3848 0.3848 0.1339 0.2484
0.2410 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.23144019
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401884.65461760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32163844
PAW double counting = 65320.62209724 -63701.06148855
entropy T*S EENTRO = 0.00367493
eigenvalues EBANDS = -2493.61737724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90802067 eV
energy without entropy = -381.91169560 energy(sigma->0) = -381.90924565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.3213181E+01 (-0.8351190E-01)
number of electron 674.0000010 magnetization 46.2007544
augmentation part 200.7859293 magnetization 31.0406531
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.592763 electrons x Angstroem
Tr[quadrupol] -14437.850319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010279 eV
added-field ion interaction 38.854150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96945E+00 rms(broyden)= 0.96896E+00
rms(prec ) = 0.10435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
1.9288 1.9288 0.7966 0.7966 0.6518 0.6518 0.3884 0.3884 0.1339 0.2328
0.2328 0.1911 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.49609619
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401865.74208007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41738672
PAW double counting = 65346.43345117 -63726.31005209
entropy T*S EENTRO = -0.00231244
eigenvalues EBANDS = -2524.66030328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.12120188 eV
energy without entropy = -385.11888944 energy(sigma->0) = -385.12043107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.1591704E+01 (-0.3188045E-01)
number of electron 674.0000010 magnetization 42.9540190
augmentation part 200.7213804 magnetization 28.0420646
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.556580 electrons x Angstroem
Tr[quadrupol] -14438.037320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009063 eV
added-field ion interaction 38.143044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82592E+00 rms(broyden)= 0.82590E+00
rms(prec ) = 0.89682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
2.1207 2.1207 0.8843 0.8843 0.7538 0.7538 0.4954 0.4102 0.4102 0.1339
0.2833 0.2626 0.2201 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.78620691
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401872.87623526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.38565401
PAW double counting = 65297.19561978 -63676.52147003
entropy T*S EENTRO = -0.00428947
eigenvalues EBANDS = -2517.92500397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.71290611 eV
energy without entropy = -386.70861664 energy(sigma->0) = -386.71147629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12036
total energy-change (2. order) :-0.4504716E+01 (-0.1347465E+00)
number of electron 674.0000010 magnetization 41.3155532
augmentation part 200.6526730 magnetization 27.4302983
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.491200 electrons x Angstroem
Tr[quadrupol] -14437.859576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007059 eV
added-field ion interaction 33.662517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94385E+00 rms(broyden)= 0.94385E+00
rms(prec ) = 0.11131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.2146 2.2146 0.8002 0.8002 0.8616 0.8616 0.3992 0.3992 0.4652 0.4652
0.1339 0.1925 0.2259 0.2516 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.30768405
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401879.58849396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.43198765
PAW double counting = 65307.91361881 -63687.56046967
entropy T*S EENTRO = -0.01147478
eigenvalues EBANDS = -2507.95708592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.21762189 eV
energy without entropy = -391.20614711 energy(sigma->0) = -391.21379696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.1251905E+01 (-0.3242304E-01)
number of electron 674.0000010 magnetization 38.1819458
augmentation part 200.4628383 magnetization 25.0762003
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.440507 electrons x Angstroem
Tr[quadrupol] -14438.386491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005677 eV
added-field ion interaction 26.245512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79845E+00 rms(broyden)= 0.79833E+00
rms(prec ) = 0.97553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
2.3563 2.3563 1.0190 1.0190 0.6721 0.6721 0.6346 0.6346 0.3932 0.3932
0.1339 0.2956 0.2418 0.2418 0.1930 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.89206089
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401898.64303334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.53560024
PAW double counting = 65267.84845543 -63647.40566092
entropy T*S EENTRO = -0.01583568
eigenvalues EBANDS = -2481.92772497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.46952642 eV
energy without entropy = -392.45369074 energy(sigma->0) = -392.46424786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.3039069E+01 (-0.8772564E-01)
number of electron 674.0000010 magnetization 33.5508522
augmentation part 200.2472228 magnetization 22.0342347
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.320291 electrons x Angstroem
Tr[quadrupol] -14439.950077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003001 eV
added-field ion interaction 18.127396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78917E+00 rms(broyden)= 0.78891E+00
rms(prec ) = 0.94272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
2.9047 2.1790 1.0889 1.0889 0.7808 0.7808 0.6112 0.6112 0.4086 0.4086
0.4422 0.1339 0.2627 0.2627 0.2189 0.1924 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.77662070
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401932.50897180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29408027
PAW double counting = 65182.87630096 -63562.10442697
entropy T*S EENTRO = -0.02156200
eigenvalues EBANDS = -2441.06724881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50859573 eV
energy without entropy = -395.48703373 energy(sigma->0) = -395.50140840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12842
total energy-change (2. order) :-0.3095875E+01 (-0.1242314E+00)
number of electron 674.0000010 magnetization 28.1730936
augmentation part 200.1855177 magnetization 18.7342674
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.211944 electrons x Angstroem
Tr[quadrupol] -14441.151842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001314 eV
added-field ion interaction 10.730621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74385E+00 rms(broyden)= 0.74382E+00
rms(prec ) = 0.91568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
3.6114 2.1628 1.2435 1.2435 0.7667 0.7667 0.6619 0.6619 0.5928 0.4022
0.4022 0.1339 0.3422 0.2649 0.2625 0.2243 0.1931 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.38153232
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401953.03614153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.25726551
PAW double counting = 65149.96172266 -63528.88795142
entropy T*S EENTRO = -0.02866637
eigenvalues EBANDS = -2414.49884375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.60447066 eV
energy without entropy = -398.57580429 energy(sigma->0) = -398.59491520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13155
total energy-change (2. order) :-0.3058312E+01 (-0.1357502E+00)
number of electron 674.0000010 magnetization 26.0737170
augmentation part 200.0825334 magnetization 19.1183040
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.070766 electrons x Angstroem
Tr[quadrupol] -14442.889509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 2.949431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73719E+00 rms(broyden)= 0.73718E+00
rms(prec ) = 0.89766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
3.7201 2.1884 1.2719 1.2719 0.7542 0.7542 0.6700 0.6700 0.5870 0.3999
0.3999 0.3339 0.1339 0.2935 0.2371 0.2371 0.1950 0.1988 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60150961
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401979.78665626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24455938
PAW double counting = 65106.74618679 -63485.13308464
entropy T*S EENTRO = -0.02398829
eigenvalues EBANDS = -2381.55792085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.66278234 eV
energy without entropy = -401.63879405 energy(sigma->0) = -401.65478625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.1064710E+01 (-0.2114080E-01)
number of electron 674.0000010 magnetization 26.1894772
augmentation part 200.0278878 magnetization 20.1979128
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.000886 electrons x Angstroem
Tr[quadrupol] -14443.905477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.036934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68355E+00 rms(broyden)= 0.68355E+00
rms(prec ) = 0.82279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
3.7198 2.1877 1.2715 1.2715 0.7547 0.7547 0.6701 0.6701 0.5879 0.3999
0.3999 0.3349 0.1339 0.2931 0.2373 0.2373 0.1990 0.1953 0.1812 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68915935
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401994.13833572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.44503053
PAW double counting = 65070.06264403 -63448.20813610
entropy T*S EENTRO = -0.01817078
eigenvalues EBANDS = -2364.80629600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.72749276 eV
energy without entropy = -402.70932198 energy(sigma->0) = -402.72143583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) : 0.8163290E-01 (-0.1286679E-02)
number of electron 674.0000010 magnetization 26.7378988
augmentation part 200.0312395 magnetization 20.6886680
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.004807 electrons x Angstroem
Tr[quadrupol] -14443.848602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.200334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68528E+00 rms(broyden)= 0.68528E+00
rms(prec ) = 0.82638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
3.7654 2.1911 1.2829 1.2829 0.7540 0.7540 0.6858 0.6858 0.5295 0.6175
0.3966 0.3966 0.3376 0.3376 0.1339 0.2479 0.2479 0.2275 0.2275 0.1932
0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85255874
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401993.39998943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.51541489
PAW double counting = 65072.54606020 -63450.70717183
entropy T*S EENTRO = -0.01853760
eigenvalues EBANDS = -2365.68080676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.64585986 eV
energy without entropy = -402.62732227 energy(sigma->0) = -402.63968066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) : 0.4188827E+00 (-0.1595924E-02)
number of electron 674.0000010 magnetization 26.7705816
augmentation part 200.0363520 magnetization 20.4501583
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.034513 electrons x Angstroem
Tr[quadrupol] -14443.683735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.438437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66408E+00 rms(broyden)= 0.66408E+00
rms(prec ) = 0.78708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
3.7437 2.2018 1.2807 1.2807 0.8862 0.6954 0.6954 0.7540 0.7540 0.6126
0.3931 0.3931 0.3393 0.3393 0.1339 0.2824 0.2824 0.2380 0.2303 0.1933
0.1983 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09062751
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401992.46937635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.84156529
PAW double counting = 65078.13894063 -63456.28355441
entropy T*S EENTRO = -0.02126656
eigenvalues EBANDS = -2367.77052521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.22697718 eV
energy without entropy = -402.20571062 energy(sigma->0) = -402.21988833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10898
total energy-change (2. order) :-0.1253407E+00 (-0.1683769E-03)
number of electron 674.0000010 magnetization 26.2146515
augmentation part 200.0345415 magnetization 19.8825562
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.035489 electrons x Angstroem
Tr[quadrupol] -14443.679167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.479125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66381E+00 rms(broyden)= 0.66381E+00
rms(prec ) = 0.78638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
3.7571 2.2017 1.2893 1.2893 0.6238 0.6238 0.6886 0.6886 0.7441 0.7441
0.6382 0.3958 0.3958 0.3633 0.3633 0.1339 0.2776 0.2776 0.2470 0.2252
0.1932 0.1981 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13131372
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401992.44469665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.71429308
PAW double counting = 65077.99073123 -63456.13112485
entropy T*S EENTRO = -0.02134886
eigenvalues EBANDS = -2367.83809752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.35231793 eV
energy without entropy = -402.33096907 energy(sigma->0) = -402.34520164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.1894043E+00 (-0.5440639E-03)
number of electron 674.0000010 magnetization 29.7438782
augmentation part 200.0320428 magnetization 23.6939989
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.028120 electrons x Angstroem
Tr[quadrupol] -14443.854017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.172015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66085E+00 rms(broyden)= 0.66085E+00
rms(prec ) = 0.77716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
3.9441 3.5256 2.1588 1.2695 1.2695 0.8397 0.8397 0.7752 0.6607 0.6607
0.6268 0.6268 0.3996 0.3996 0.3798 0.3798 0.1339 0.2637 0.2637 0.2534
0.2224 0.1930 0.1978 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82421698
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401993.00282639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.53932761
PAW double counting = 65070.28204557 -63448.40751806
entropy T*S EENTRO = -0.02000356
eigenvalues EBANDS = -2367.00357631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.54172225 eV
energy without entropy = -402.52171869 energy(sigma->0) = -402.53505439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16465
total energy-change (2. order) : 0.9112913E+00 (-0.1579846E-01)
number of electron 674.0000010 magnetization 33.3963309
augmentation part 200.0488528 magnetization 25.4589862
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.089805 electrons x Angstroem
Tr[quadrupol] -14442.845696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 3.742959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65630E+00 rms(broyden)= 0.65629E+00
rms(prec ) = 0.78488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
5.6003 4.1452 2.1410 1.2894 1.2894 0.9225 0.9225 0.8861 0.6603 0.6603
0.6502 0.6502 0.4003 0.4003 0.4044 0.4044 0.1339 0.2914 0.2914 0.2564
0.2564 0.2218 0.1929 0.1976 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39494883
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401989.69019120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.50668265
PAW double counting = 65119.62036240 -63497.83054194
entropy T*S EENTRO = -0.02269427
eigenvalues EBANDS = -2372.85560929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.63043090 eV
energy without entropy = -401.60773663 energy(sigma->0) = -401.62286614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16885
total energy-change (2. order) : 0.2753526E+00 (-0.1322111E-01)
number of electron 674.0000010 magnetization 36.1640908
augmentation part 200.0534713 magnetization 26.5647935
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.157832 electrons x Angstroem
Tr[quadrupol] -14442.017989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000729 eV
added-field ion interaction 6.578193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65702E+00 rms(broyden)= 0.65701E+00
rms(prec ) = 0.76003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
6.9780 4.1113 2.1444 1.3109 1.3109 0.9763 0.9763 0.8956 0.6737 0.6737
0.6634 0.6634 0.4008 0.4008 0.4115 0.4115 0.1339 0.3079 0.3079 0.2569
0.2569 0.2217 0.1975 0.1929 0.1876 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22968939
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401986.35929747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.06633257
PAW double counting = 65154.64593028 -63532.79596193
entropy T*S EENTRO = -0.01076140
eigenvalues EBANDS = -2379.37762162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.35507825 eV
energy without entropy = -401.34431685 energy(sigma->0) = -401.35149112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15312
total energy-change (2. order) : 0.6377223E-01 (-0.5159165E-02)
number of electron 674.0000010 magnetization 27.8977445
augmentation part 200.0399950 magnetization 17.5697477
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.199554 electrons x Angstroem
Tr[quadrupol] -14441.432953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction 8.317101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71418E+00 rms(broyden)= 0.71418E+00
rms(prec ) = 0.79454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
5.2757 2.4667 2.4667 2.1337 1.3493 1.3493 0.8878 0.8878 0.9239 0.6715
0.6715 0.6160 0.6160 0.4011 0.4011 0.4739 0.4286 0.1339 0.3444 0.2725
0.2587 0.2587 0.2219 0.1930 0.1977 0.2071 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.96816117
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401981.88309318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.35890468
PAW double counting = 65174.02414250 -63552.11320664
entropy T*S EENTRO = -0.01083666
eigenvalues EBANDS = -2385.88198981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.29130602 eV
energy without entropy = -401.28046936 energy(sigma->0) = -401.28769380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17444
total energy-change (2. order) :-0.2388340E+01 (-0.4360108E-01)
number of electron 674.0000010 magnetization 15.2106071
augmentation part 200.0225768 magnetization 7.7893025
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.078577 electrons x Angstroem
Tr[quadrupol] -14443.799661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 3.274960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62166E+00 rms(broyden)= 0.62164E+00
rms(prec ) = 0.68440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
7.8687 3.0224 3.0224 2.1429 1.4598 1.4598 0.9106 0.9106 0.8781 0.6830
0.6830 0.6577 0.5870 0.5870 0.4011 0.4011 0.4216 0.3849 0.1339 0.2844
0.2586 0.2586 0.2575 0.2219 0.1978 0.1852 0.1929 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92700441
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402002.10775532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.81572125
PAW double counting = 65102.14220043 -63480.06270845
entropy T*S EENTRO = -0.02244358
eigenvalues EBANDS = -2360.61827705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67964639 eV
energy without entropy = -403.65720280 energy(sigma->0) = -403.67216519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17899
total energy-change (2. order) :-0.2400974E+01 (-0.1584278E+00)
number of electron 674.0000010 magnetization 7.0779592
augmentation part 200.0705326 magnetization 4.7527489
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.074871 electrons x Angstroem
Tr[quadrupol] -14448.014858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -5.577740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66881E+00 rms(broyden)= 0.66869E+00
rms(prec ) = 0.71249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
10.0309 3.1649 3.1649 2.1520 1.4993 1.4993 0.9145 0.9145 0.8078 0.8078
0.6870 0.6870 0.5217 0.5217 0.4892 0.4006 0.4006 0.4114 0.1339 0.3036
0.2719 0.2567 0.2567 0.2430 0.2220 0.1930 0.1975 0.1858 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.07432153
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402036.21719390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.10005775
PAW double counting = 64975.53571890 -63352.90377132
entropy T*S EENTRO = 0.00486105
eigenvalues EBANDS = -2318.92122611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.08062019 eV
energy without entropy = -406.08548124 energy(sigma->0) = -406.08224054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17478
total energy-change (2. order) :-0.1153008E+01 (-0.3703331E-01)
number of electron 674.0000010 magnetization 7.0806214
augmentation part 200.2832992 magnetization 6.6238022
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.237153 electrons x Angstroem
Tr[quadrupol] -14450.392789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction -20.497854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70760E+00 rms(broyden)= 0.70728E+00
rms(prec ) = 0.80397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
9.9128 3.1750 3.1750 2.1377 1.5011 1.5011 0.9100 0.9100 0.8114 0.8114
0.6877 0.6877 0.5081 0.5081 0.5030 0.4005 0.4005 0.4121 0.1339 0.2957
0.2686 0.2546 0.2546 0.2372 0.2222 0.1973 0.1930 0.1861 0.1726 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.15272574
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402057.98643007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.17604049
PAW double counting = 64913.76222861 -63291.10712221
entropy T*S EENTRO = 0.00541576
eigenvalues EBANDS = -2282.48309832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.23362808 eV
energy without entropy = -407.23904384 energy(sigma->0) = -407.23543333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11890
total energy-change (2. order) : 0.2185632E+00 (-0.6504605E-03)
number of electron 674.0000010 magnetization 6.9479310
augmentation part 200.2854660 magnetization 6.5205621
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.233540 electrons x Angstroem
Tr[quadrupol] -14450.364507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001596 eV
added-field ion interaction -21.579090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70943E+00 rms(broyden)= 0.70941E+00
rms(prec ) = 0.81160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
9.8292 3.1789 3.1789 2.1309 1.5074 1.5074 0.9080 0.9080 0.8120 0.8120
0.6878 0.6878 0.5085 0.5085 0.4967 0.4006 0.4006 0.4102 0.1893 0.1893
0.1339 0.2972 0.2670 0.2557 0.2557 0.2378 0.2221 0.1975 0.1930 0.1856
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.07153947
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402059.63397379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38649937
PAW double counting = 64919.79349341 -63297.18757147
entropy T*S EENTRO = 0.00577855
eigenvalues EBANDS = -2279.69744238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.01506492 eV
energy without entropy = -407.02084348 energy(sigma->0) = -407.01699111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) : 0.3591112E-01 (-0.4666327E-03)
number of electron 674.0000010 magnetization 6.5850227
augmentation part 200.2774695 magnetization 6.1577042
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.216961 electrons x Angstroem
Tr[quadrupol] -14450.308285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction -20.694578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72741E+00 rms(broyden)= 0.72741E+00
rms(prec ) = 0.83633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
9.8866 3.2004 3.2004 2.1291 1.5373 1.5373 0.9057 0.9057 0.8188 0.8188
0.6871 0.6871 0.5713 0.5713 0.5272 0.5272 0.4999 0.4008 0.4008 0.4044
0.1339 0.3096 0.2775 0.2591 0.2591 0.2500 0.2220 0.1975 0.1975 0.1929
0.1841 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.95627053
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402059.24470290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46715839
PAW double counting = 64914.30409037 -63291.60918247
entropy T*S EENTRO = 0.00560602
eigenvalues EBANDS = -2281.10500566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.97915380 eV
energy without entropy = -406.98475982 energy(sigma->0) = -406.98102247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13343
total energy-change (2. order) : 0.1694221E+00 (-0.1796474E-02)
number of electron 674.0000010 magnetization 1.7566813
augmentation part 200.2887257 magnetization 1.4408875
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.256558 electrons x Angstroem
Tr[quadrupol] -14450.438198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001926 eV
added-field ion interaction -25.236894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69231E+00 rms(broyden)= 0.69231E+00
rms(prec ) = 0.79363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
12.6967 3.0792 3.0792 2.2481 1.6174 1.6174 1.0240 1.0240 0.9745 0.9745
0.6852 0.6852 0.7489 0.7489 0.5654 0.5654 0.5827 0.4009 0.4009 0.4049
0.3503 0.1339 0.2955 0.2603 0.2603 0.2564 0.2219 0.2346 0.1977 0.1929
0.1850 0.1850 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.41340599
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402062.54710233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.54846835
PAW double counting = 64908.67339822 -63286.13656358
entropy T*S EENTRO = 0.00577346
eigenvalues EBANDS = -2273.01372376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.80973173 eV
energy without entropy = -406.81550519 energy(sigma->0) = -406.81165621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17648
total energy-change (2. order) : 0.6348170E-01 (-0.4600435E-01)
number of electron 674.0000010 magnetization -0.3962570
augmentation part 200.2081767 magnetization 0.0970501
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.585018 electrons x Angstroem
Tr[quadrupol] -14452.418746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010012 eV
added-field ion interaction -54.055739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61207E+00 rms(broyden)= 0.61203E+00
rms(prec ) = 0.65112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
16.1204 2.8862 2.8862 2.1891 1.7267 1.7267 1.1365 1.1365 0.8859 0.8859
0.6914 0.6914 0.7250 0.6351 0.6351 0.6062 0.6062 0.4011 0.4011 0.3895
0.3895 0.3466 0.1339 0.2782 0.2782 0.2566 0.2566 0.2221 0.2301 0.1977
0.1929 0.1843 0.1843 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.58647409
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402094.88063821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.07640642
PAW double counting = 64810.83417215 -63188.89267121
entropy T*S EENTRO = -0.00048356
eigenvalues EBANDS = -2210.71612163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.74625002 eV
energy without entropy = -406.74576646 energy(sigma->0) = -406.74608884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17024
total energy-change (2. order) :-0.9873509E+00 (-0.1421461E-01)
number of electron 674.0000010 magnetization 0.3500027
augmentation part 200.0536574 magnetization 0.9158482
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.720966 electrons x Angstroem
Tr[quadrupol] -14453.148889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015207 eV
added-field ion interaction -64.466314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75621E+00 rms(broyden)= 0.75606E+00
rms(prec ) = 0.76558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
16.4175 2.8703 2.8703 2.1073 1.7447 1.7447 1.1215 1.1215 0.7687 0.7687
0.7130 0.7130 0.7420 0.6459 0.6459 0.5781 0.5781 0.4052 0.4052 0.3922
0.3922 0.3706 0.3706 0.1339 0.2939 0.2597 0.2597 0.2540 0.2220 0.2305
0.1977 0.1929 0.1843 0.1843 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.17070518
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402098.90793747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91697599
PAW double counting = 64790.71581015 -63169.29896818
entropy T*S EENTRO = 0.00597356
eigenvalues EBANDS = -2195.58277204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.73360089 eV
energy without entropy = -407.73957445 energy(sigma->0) = -407.73559208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13739
total energy-change (2. order) :-0.2569460E+00 (-0.2453767E-02)
number of electron 674.0000010 magnetization 2.2000921
augmentation part 200.0530666 magnetization 2.6033024
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.682802 electrons x Angstroem
Tr[quadrupol] -14452.805000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013639 eV
added-field ion interaction -59.016587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66727E+00 rms(broyden)= 0.66725E+00
rms(prec ) = 0.67459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
16.5951 2.9647 2.9647 1.9755 1.7087 1.7087 1.1427 1.1427 0.9352 0.9352
0.8449 0.8449 0.6790 0.6790 0.6304 0.6277 0.6277 0.5643 0.5643 0.4009
0.4009 0.3807 0.3719 0.1339 0.3074 0.2679 0.2679 0.2587 0.2587 0.2221
0.2271 0.1977 0.1929 0.1843 0.1843 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.62199930
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402086.27386403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71042441
PAW double counting = 64821.60107296 -63200.30773641
entropy T*S EENTRO = 0.00497463
eigenvalues EBANDS = -2213.59402963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99054685 eV
energy without entropy = -407.99552149 energy(sigma->0) = -407.99220506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15681
total energy-change (2. order) :-0.7790063E+00 (-0.9251719E-02)
number of electron 674.0000010 magnetization 2.8719464
augmentation part 200.0725580 magnetization 2.8782684
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.572130 electrons x Angstroem
Tr[quadrupol] -14451.880501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009576 eV
added-field ion interaction -49.450850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49794E+00 rms(broyden)= 0.49792E+00
rms(prec ) = 0.51114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
17.5083 2.9610 2.9610 1.8661 1.7536 1.7536 1.2051 1.2051 1.0601 1.0601
0.8795 0.8795 0.6813 0.6813 0.6559 0.6559 0.5626 0.5626 0.5925 0.4010
0.4010 0.3801 0.3801 0.3538 0.1339 0.2824 0.2703 0.2576 0.2576 0.2446
0.2219 0.2219 0.1977 0.1929 0.1842 0.1842 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.19179904
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402058.89593571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01257188
PAW double counting = 64879.60880029 -63258.55520091
entropy T*S EENTRO = 0.00313059
eigenvalues EBANDS = -2250.38133023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76955313 eV
energy without entropy = -408.77268372 energy(sigma->0) = -408.77059666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16151
total energy-change (2. order) :-0.7726144E+00 (-0.9511095E-02)
number of electron 674.0000010 magnetization 1.7989229
augmentation part 200.1071404 magnetization 1.6370617
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.477158 electrons x Angstroem
Tr[quadrupol] -14451.142123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006661 eV
added-field ion interaction -41.242158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36155E+00 rms(broyden)= 0.36153E+00
rms(prec ) = 0.38525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
18.9003 2.8229 2.8229 1.8583 1.8583 1.8120 1.2872 1.2872 1.0891 1.0891
0.8879 0.8879 0.6857 0.6857 0.6798 0.6798 0.5768 0.5768 0.5813 0.4011
0.4011 0.4414 0.4414 0.3642 0.1339 0.2961 0.2918 0.2600 0.2600 0.2547
0.2221 0.2279 0.1977 0.1929 0.1843 0.1843 0.1900 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.40340681
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402027.26824811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16059020
PAW double counting = 64914.75484865 -63294.05699258
entropy T*S EENTRO = 0.00414087
eigenvalues EBANDS = -2289.78652526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54216750 eV
energy without entropy = -409.54630838 energy(sigma->0) = -409.54354779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15453
total energy-change (2. order) :-0.3846894E+00 (-0.3589310E-02)
number of electron 674.0000010 magnetization 0.9323551
augmentation part 200.1297186 magnetization 0.9530656
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.451309 electrons x Angstroem
Tr[quadrupol] -14450.949034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005959 eV
added-field ion interaction -37.661390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30713E+00 rms(broyden)= 0.30712E+00
rms(prec ) = 0.33036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
20.5649 2.6408 2.6408 2.0791 2.0791 1.7184 1.3722 1.3722 1.1311 1.1311
0.9277 0.9277 0.6851 0.6851 0.7273 0.7273 0.5734 0.5734 0.6071 0.5053
0.4010 0.4010 0.4611 0.3763 0.3428 0.1339 0.2936 0.2598 0.2598 0.2656
0.2538 0.2221 0.2274 0.1977 0.1929 0.1843 0.1843 0.1659 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.98487634
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -402006.13420645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59764404
PAW double counting = 64904.03073049 -63283.59725640
entropy T*S EENTRO = 0.00269233
eigenvalues EBANDS = -2314.05794913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92685686 eV
energy without entropy = -409.92954919 energy(sigma->0) = -409.92775430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15355
total energy-change (2. order) :-0.4462647E+00 (-0.4304827E-02)
number of electron 674.0000010 magnetization 1.3492784
augmentation part 200.1709919 magnetization 1.5116690
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.378100 electrons x Angstroem
Tr[quadrupol] -14450.134282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004182 eV
added-field ion interaction -30.424061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22106E+00 rms(broyden)= 0.22105E+00
rms(prec ) = 0.24478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
21.0651 2.5978 2.5978 2.2649 2.2649 1.5744 1.4394 1.4394 1.1456 1.1456
0.9393 0.9393 0.7857 0.7857 0.6823 0.6823 0.5709 0.5709 0.6125 0.5418
0.5418 0.4010 0.4010 0.3919 0.3647 0.1339 0.3140 0.2863 0.2703 0.2585
0.2585 0.2488 0.2221 0.2260 0.1977 0.1929 0.1842 0.1842 0.1657 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.22398219
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401968.81507476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91043232
PAW double counting = 64897.79113984 -63277.66972925
entropy T*S EENTRO = 0.00247644
eigenvalues EBANDS = -2358.06296027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37312157 eV
energy without entropy = -410.37559801 energy(sigma->0) = -410.37394705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13925
total energy-change (2. order) :-0.2510518E+00 (-0.2270594E-02)
number of electron 674.0000010 magnetization 1.7596365
augmentation part 200.2059073 magnetization 1.8372181
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.281361 electrons x Angstroem
Tr[quadrupol] -14449.030746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction -21.800441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15649E+00 rms(broyden)= 0.15648E+00
rms(prec ) = 0.19104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
21.2111 2.5772 2.5772 2.4523 2.4523 1.5022 1.5022 1.4257 1.1534 1.1534
0.9467 0.9467 0.9080 0.9080 0.6810 0.6810 0.5735 0.5735 0.6069 0.6069
0.5549 0.4010 0.4010 0.4278 0.3923 0.3674 0.1339 0.3179 0.2908 0.2598
0.2598 0.2574 0.2444 0.2221 0.2265 0.1977 0.1929 0.1842 0.1842 0.1658
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.84946893
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401933.86898082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52136965
PAW double counting = 64912.39178012 -63292.42095827
entropy T*S EENTRO = 0.00177862
eigenvalues EBANDS = -2401.34524356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62417341 eV
energy without entropy = -410.62595202 energy(sigma->0) = -410.62476628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13302
total energy-change (2. order) :-0.9231234E-01 (-0.1051193E-02)
number of electron 674.0000010 magnetization 1.7254244
augmentation part 200.2298655 magnetization 1.7003939
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.200823 electrons x Angstroem
Tr[quadrupol] -14447.854003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction -14.960959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12606E+00 rms(broyden)= 0.12605E+00
rms(prec ) = 0.15623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
21.5476 2.5418 2.5418 2.6050 2.6050 1.5282 1.5282 1.1613 1.1613 1.3598
1.0320 1.0320 0.9756 0.9756 0.6828 0.6828 0.6469 0.6469 0.5727 0.5727
0.5545 0.5545 0.4010 0.4010 0.3924 0.3841 0.1339 0.3341 0.2898 0.2898
0.2595 0.2595 0.2570 0.2436 0.2221 0.2262 0.1977 0.1929 0.1842 0.1842
0.1658 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.69008704
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401901.54245280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28963019
PAW double counting = 64921.23168442 -63301.36192248
entropy T*S EENTRO = 0.00137737
eigenvalues EBANDS = -2440.27150140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71648575 eV
energy without entropy = -410.71786312 energy(sigma->0) = -410.71694487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13209
total energy-change (2. order) :-0.8789795E-01 (-0.1152627E-02)
number of electron 674.0000010 magnetization 1.2750939
augmentation part 200.2408461 magnetization 1.2209883
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.136675 electrons x Angstroem
Tr[quadrupol] -14446.644372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -9.774297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92899E-01 rms(broyden)= 0.92897E-01
rms(prec ) = 0.10222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
22.0046 2.5233 2.5233 2.5430 2.5430 1.9416 1.1566 1.1566 1.3673 1.3673
1.1809 1.1809 0.9464 0.9464 0.6838 0.6838 0.6994 0.6994 0.5755 0.5755
0.5878 0.5878 0.4010 0.4010 0.4451 0.3948 0.3611 0.1339 0.3077 0.2994
0.2745 0.2598 0.2598 0.2557 0.2401 0.2221 0.2264 0.1977 0.1929 0.1842
0.1842 0.1658 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.87738221
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401870.39734651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03465407
PAW double counting = 64917.71076906 -63297.92460601
entropy T*S EENTRO = 0.00103376
eigenvalues EBANDS = -2476.35288220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80438370 eV
energy without entropy = -410.80541746 energy(sigma->0) = -410.80472828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12614
total energy-change (2. order) :-0.1365835E+00 (-0.7336201E-03)
number of electron 674.0000010 magnetization 1.0184182
augmentation part 200.2571058 magnetization 1.0139679
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.068387 electrons x Angstroem
Tr[quadrupol] -14445.487997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -4.686628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68095E-01 rms(broyden)= 0.68092E-01
rms(prec ) = 0.70762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
22.2495 2.5297 2.5297 2.9593 2.5294 2.5294 1.1505 1.1505 1.2649 1.2649
1.2369 1.2369 0.9475 0.9475 0.6831 0.6831 0.7571 0.7571 0.6252 0.5742
0.5742 0.5307 0.5307 0.4010 0.4010 0.3998 0.3889 0.3795 0.1339 0.3247
0.2865 0.2726 0.2596 0.2596 0.2542 0.2416 0.2221 0.2262 0.1977 0.1929
0.1842 0.1842 0.1658 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96546089
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401841.21690046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77639573
PAW double counting = 64904.52925004 -63284.69500256
entropy T*S EENTRO = 0.00074440
eigenvalues EBANDS = -2510.54752715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94096719 eV
energy without entropy = -410.94171159 energy(sigma->0) = -410.94121532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12679
total energy-change (2. order) :-0.9242087E-01 (-0.8072265E-03)
number of electron 674.0000010 magnetization 1.3790255
augmentation part 200.3230595 magnetization 1.3652248
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.034101 electrons x Angstroem
Tr[quadrupol] -14443.940979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.133482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69486E-01 rms(broyden)= 0.69360E-01
rms(prec ) = 0.74733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
21.8758 3.1362 2.4510 2.4510 2.2297 1.1667 1.1667 1.2803 1.1778 1.1778
0.9669 0.9669 0.6650 0.6650 0.6874 0.6874 0.6309 0.5627 0.5627 0.4422
0.4422 0.4887 0.1112 0.3930 0.3715 0.3330 0.2996 0.2850 0.2850 0.1650
0.1679 0.1844 0.1844 0.1977 0.1977 0.2644 0.2259 0.2399 0.2399 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78567328
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401804.30567176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58404825
PAW double counting = 64900.61496762 -63280.69205521
entropy T*S EENTRO = 0.00325287
eigenvalues EBANDS = -2554.27021503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03338806 eV
energy without entropy = -411.03664093 energy(sigma->0) = -411.03447235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.4335893E-01 (-0.3060741E-03)
number of electron 674.0000010 magnetization 2.0128692
augmentation part 200.3262733 magnetization 1.8500039
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.042476 electrons x Angstroem
Tr[quadrupol] -14443.728620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 2.530726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87239E-01 rms(broyden)= 0.87195E-01
rms(prec ) = 0.96671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
21.7294 3.1245 2.4420 2.4420 2.0842 1.6026 1.1742 1.1742 1.1538 1.1538
1.0128 1.0128 0.6976 0.6976 0.7311 0.6504 0.6504 0.4509 0.4509 0.5353
0.5353 0.4921 0.4146 0.4146 0.1167 0.3709 0.3214 0.3068 0.3068 0.2829
0.1664 0.1679 0.1844 0.1844 0.1975 0.1975 0.2630 0.2269 0.2517 0.2405
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18289871
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401803.51245963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56430263
PAW double counting = 64915.00943041 -63295.07252467
entropy T*S EENTRO = 0.00287049
eigenvalues EBANDS = -2555.49787686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07674699 eV
energy without entropy = -411.07961749 energy(sigma->0) = -411.07770382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.5613128E-02 (-0.6379970E-03)
number of electron 674.0000010 magnetization 1.7536438
augmentation part 200.2935297 magnetization 1.3953870
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.051053 electrons x Angstroem
Tr[quadrupol] -14443.310053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 3.041776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72102E-01 rms(broyden)= 0.72053E-01
rms(prec ) = 0.76380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
22.0627 3.1139 2.4717 2.4717 2.0695 1.1641 1.1641 1.4835 1.3490 1.3490
0.9481 0.9481 1.0381 0.7164 0.7164 0.6335 0.6152 0.6152 0.5047 0.5047
0.4781 0.4781 0.4847 0.4171 0.1202 0.3825 0.3715 0.3111 0.1668 0.1681
0.1844 0.1844 0.1974 0.1974 0.2926 0.2854 0.2803 0.2270 0.2535 0.2535
0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69392471
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401798.75903240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54058447
PAW double counting = 64921.99784926 -63302.07310613
entropy T*S EENTRO = 0.00288498
eigenvalues EBANDS = -2560.73207693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08236012 eV
energy without entropy = -411.08524510 energy(sigma->0) = -411.08332178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.1005841E+00 (-0.6972383E-03)
number of electron 674.0000010 magnetization 1.2383446
augmentation part 200.2787236 magnetization 0.9044536
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.051685 electrons x Angstroem
Tr[quadrupol] -14442.936619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 2.616769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53917E-01 rms(broyden)= 0.53889E-01
rms(prec ) = 0.56385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
22.3091 3.3313 2.4849 2.4849 2.6002 1.1648 1.1648 1.4189 1.4189 1.2875
1.2875 0.9521 0.9521 0.7652 0.7652 0.6417 0.6417 0.5581 0.5581 0.5712
0.5712 0.4556 0.4556 0.4896 0.1187 0.3987 0.3745 0.3548 0.1666 0.1680
0.1842 0.1842 0.1974 0.1974 0.3080 0.2889 0.2889 0.2731 0.2270 0.2400
0.2400 0.2524 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26891612
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401791.93167814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41051789
PAW double counting = 64914.35954750 -63294.41489338
entropy T*S EENTRO = 0.00327096
eigenvalues EBANDS = -2567.12523707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18294421 eV
energy without entropy = -411.18621517 energy(sigma->0) = -411.18403453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12119
total energy-change (2. order) :-0.1187188E+00 (-0.5401788E-03)
number of electron 674.0000010 magnetization 0.6806803
augmentation part 200.2664018 magnetization 0.4548254
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.060162 electrons x Angstroem
Tr[quadrupol] -14442.440212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 2.866443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63540E-01 rms(broyden)= 0.63520E-01
rms(prec ) = 0.66136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
22.4561 3.7313 2.9007 2.4800 2.4800 1.1646 1.1646 1.5411 1.5411 1.3368
1.3368 0.9466 0.9466 0.7692 0.7692 0.6995 0.6995 0.5654 0.5654 0.5496
0.5496 0.4672 0.4672 0.4777 0.1178 0.4048 0.3963 0.3827 0.1666 0.1680
0.1842 0.1842 0.1975 0.1975 0.3156 0.3066 0.2871 0.2871 0.2698 0.2269
0.2524 0.2398 0.2398 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51856254
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401781.55387136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25563580
PAW double counting = 64903.85478321 -63283.88456333
entropy T*S EENTRO = 0.00290776
eigenvalues EBANDS = -2577.74172952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30166297 eV
energy without entropy = -411.30457073 energy(sigma->0) = -411.30263222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12203
total energy-change (2. order) :-0.6328014E-01 (-0.6115669E-03)
number of electron 674.0000010 magnetization 0.6846679
augmentation part 200.2548444 magnetization 0.5964966
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063842 electrons x Angstroem
Tr[quadrupol] -14441.950762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.279891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70971E-01 rms(broyden)= 0.70932E-01
rms(prec ) = 0.74303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
16.9241 3.2353 2.5991 2.0839 2.0839 1.4794 1.3689 1.3689 1.0057 1.0057
0.7957 0.7957 0.7591 0.7591 0.7966 0.7966 0.5762 0.5762 0.5891 0.5042
0.5042 0.4760 0.1408 0.3583 0.3583 0.3426 0.3208 0.1676 0.1791 0.1791
0.1843 0.1976 0.2909 0.2794 0.2279 0.2353 0.2594 0.2594 0.2521 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93199751
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401772.50607974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17133844
PAW double counting = 64898.24267089 -63278.26369721
entropy T*S EENTRO = 0.00181733
eigenvalues EBANDS = -2586.18960225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36494311 eV
energy without entropy = -411.36676044 energy(sigma->0) = -411.36554889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.2247825E-01 (-0.4931978E-03)
number of electron 674.0000010 magnetization 0.0778715
augmentation part 200.2397304 magnetization 0.0087688
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.055600 electrons x Angstroem
Tr[quadrupol] -14441.735908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 1.819660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79190E-01 rms(broyden)= 0.79168E-01
rms(prec ) = 0.89990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
19.4988 3.4557 2.5807 2.2147 2.2147 1.6940 1.2021 1.2021 1.3187 1.0106
1.0106 0.7938 0.7938 0.8788 0.8788 0.7016 0.7016 0.5783 0.5783 0.5113
0.5113 0.5280 0.3951 0.1183 0.3638 0.3375 0.3375 0.3054 0.1668 0.1693
0.1840 0.1840 0.1971 0.2890 0.2793 0.2712 0.2528 0.2300 0.2300 0.2409
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47179466
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401770.56356940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15702675
PAW double counting = 64902.26132983 -63282.29688775
entropy T*S EENTRO = 0.00117281
eigenvalues EBANDS = -2587.66490018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38742136 eV
energy without entropy = -411.38859417 energy(sigma->0) = -411.38781230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11846
total energy-change (2. order) :-0.4348346E-01 (-0.3793656E-03)
number of electron 674.0000010 magnetization -0.0349604
augmentation part 200.2581260 magnetization -0.0008695
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.066516 electrons x Angstroem
Tr[quadrupol] -14441.404525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 1.978441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46003E-01 rms(broyden)= 0.45990E-01
rms(prec ) = 0.51841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
20.3595 4.2112 2.5851 2.1761 2.1761 1.8531 1.3125 1.3125 1.0088 1.0088
1.1867 0.9304 0.9304 0.7832 0.7832 0.7441 0.7441 0.5825 0.5825 0.5833
0.5036 0.5036 0.3910 0.3733 0.3733 0.1217 0.3533 0.3361 0.1672 0.1702
0.1833 0.1833 0.1971 0.3006 0.3006 0.2854 0.2722 0.2299 0.2299 0.2528
0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63053740
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401762.59221451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11238334
PAW double counting = 64909.21016331 -63289.24968461
entropy T*S EENTRO = 0.00121771
eigenvalues EBANDS = -2595.78991938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43090482 eV
energy without entropy = -411.43212253 energy(sigma->0) = -411.43131072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.5273836E-01 (-0.1958931E-03)
number of electron 674.0000010 magnetization -0.0655883
augmentation part 200.2663710 magnetization -0.0182069
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.076846 electrons x Angstroem
Tr[quadrupol] -14441.070397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 2.056430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32959E-01 rms(broyden)= 0.32951E-01
rms(prec ) = 0.35890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
20.3876 5.5160 2.5797 2.1977 2.1977 1.7843 1.3755 1.3755 1.0226 1.0226
1.2012 1.2012 0.7968 0.7968 0.8294 0.8294 0.5566 0.5566 0.6601 0.5880
0.5022 0.5022 0.5286 0.4927 0.1202 0.3722 0.3388 0.3388 0.3307 0.1671
0.1699 0.1833 0.1833 0.1970 0.2904 0.2904 0.2878 0.2680 0.2299 0.2299
0.2519 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70848286
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401756.46348921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05677931
PAW double counting = 64914.49216432 -63294.53084318
entropy T*S EENTRO = 0.00128022
eigenvalues EBANDS = -2601.99462942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48364318 eV
energy without entropy = -411.48492340 energy(sigma->0) = -411.48406992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.6423250E-01 (-0.2856193E-03)
number of electron 674.0000010 magnetization -0.1259891
augmentation part 200.2841194 magnetization -0.0725865
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.090830 electrons x Angstroem
Tr[quadrupol] -14440.833221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 6.495720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17140E-01 rms(broyden)= 0.17089E-01
rms(prec ) = 0.18399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
20.3927 6.5066 2.5821 2.2105 2.2105 1.6802 1.4020 1.4020 1.3466 1.3466
1.0165 1.0165 0.8188 0.8188 0.8368 0.8368 0.7573 0.5586 0.5586 0.6241
0.6241 0.5013 0.5013 0.4567 0.1207 0.3740 0.3556 0.3556 0.3333 0.1671
0.1696 0.1835 0.1835 0.1970 0.3003 0.3003 0.2867 0.2297 0.2297 0.2429
0.2429 0.2521 0.2641 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.14770390
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401748.56255247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99003801
PAW double counting = 64921.25648707 -63301.29688487
entropy T*S EENTRO = 0.00179293
eigenvalues EBANDS = -2614.33107217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54787568 eV
energy without entropy = -411.54966861 energy(sigma->0) = -411.54847332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.5869475E-01 (-0.1397182E-03)
number of electron 674.0000010 magnetization -0.0432981
augmentation part 200.2975605 magnetization 0.0198256
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.099197 electrons x Angstroem
Tr[quadrupol] -14440.514962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 5.022273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23179E-01 rms(broyden)= 0.23151E-01
rms(prec ) = 0.24696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
14.5310 5.8386 2.2493 2.2493 2.4231 1.6365 1.6365 1.0890 1.0890 0.9518
0.9518 0.8184 0.8184 0.8464 0.7037 0.7037 0.5869 0.5869 0.5499 0.5499
0.5294 0.0967 0.3949 0.3446 0.3446 0.1667 0.1692 0.1838 0.1838 0.1966
0.3191 0.3139 0.2959 0.2872 0.2280 0.2391 0.2429 0.2482 0.2669 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67421070
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401744.12900265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93009789
PAW double counting = 64923.84023145 -63303.88136617
entropy T*S EENTRO = 0.00223891
eigenvalues EBANDS = -2617.28959247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60657043 eV
energy without entropy = -411.60880934 energy(sigma->0) = -411.60731673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.2148853E-01 (-0.4605766E-04)
number of electron 674.0000010 magnetization 0.0192594
augmentation part 200.2893094 magnetization 0.0551644
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.090676 electrons x Angstroem
Tr[quadrupol] -14440.643727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 7.296319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11399E-01 rms(broyden)= 0.11394E-01
rms(prec ) = 0.12662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
14.7615 6.9324 2.2553 2.2553 2.3784 1.6897 1.6897 1.3050 1.0628 1.0628
0.9511 0.9511 0.8189 0.8189 0.6947 0.6947 0.5789 0.5789 0.6434 0.5621
0.5621 0.0960 0.4458 0.3901 0.1667 0.1692 0.1838 0.1838 0.1958 0.3409
0.3195 0.3195 0.3097 0.2872 0.2872 0.2659 0.2281 0.2368 0.2472 0.2432
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.94830412
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401744.97224919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90975818
PAW double counting = 64923.13189329 -63303.17350648
entropy T*S EENTRO = 0.00180304
eigenvalues EBANDS = -2618.72067383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62805895 eV
energy without entropy = -411.62986200 energy(sigma->0) = -411.62865997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.2836665E-01 (-0.3966734E-04)
number of electron 674.0000010 magnetization -0.0420804
augmentation part 200.2861884 magnetization -0.0253665
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.084489 electrons x Angstroem
Tr[quadrupol] -14440.659014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 7.806834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93554E-02 rms(broyden)= 0.93527E-02
rms(prec ) = 0.11820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
15.5571 7.3664 2.2644 2.2644 2.3008 1.9820 1.5195 1.5195 1.1112 1.1112
0.9601 0.9601 0.8190 0.8190 0.6795 0.6795 0.5737 0.5737 0.6501 0.5643
0.5643 0.5625 0.0963 0.3864 0.3718 0.1667 0.1692 0.1839 0.1839 0.1958
0.3285 0.3210 0.3210 0.3073 0.2884 0.2678 0.2678 0.2261 0.2491 0.2354
0.2432 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45885030
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401745.17535552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88595525
PAW double counting = 64922.77670267 -63302.81370225
entropy T*S EENTRO = 0.00163275
eigenvalues EBANDS = -2619.03712072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65642561 eV
energy without entropy = -411.65805836 energy(sigma->0) = -411.65696986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) :-0.2095032E-01 (-0.2449776E-04)
number of electron 674.0000010 magnetization -0.0681271
augmentation part 200.2854643 magnetization -0.0350496
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.077983 electrons x Angstroem
Tr[quadrupol] -14440.697257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 7.670979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76903E-02 rms(broyden)= 0.76858E-02
rms(prec ) = 0.96733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
15.6729 7.4205 2.2733 2.2733 2.4080 2.2315 1.4830 1.4830 1.0976 1.0976
0.9640 0.9640 0.8186 0.8186 0.8470 0.6952 0.6952 0.5715 0.5715 0.5846
0.5846 0.5782 0.4327 0.0916 0.3971 0.3424 0.3266 0.3231 0.1664 0.1689
0.1837 0.1837 0.1957 0.3071 0.2890 0.2890 0.2061 0.2669 0.2312 0.2446
0.2446 0.2369 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.32302700
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401745.87976521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86837595
PAW double counting = 64920.99742097 -63301.03179342
entropy T*S EENTRO = 0.00162504
eigenvalues EBANDS = -2618.20287818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67737593 eV
energy without entropy = -411.67900097 energy(sigma->0) = -411.67791761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8762
total energy-change (2. order) :-0.9145595E-02 (-0.7770200E-05)
number of electron 674.0000010 magnetization -0.0529683
augmentation part 200.2873517 magnetization -0.0176946
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.076074 electrons x Angstroem
Tr[quadrupol] -14440.728211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 7.710147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66925E-02 rms(broyden)= 0.66911E-02
rms(prec ) = 0.71978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
15.6803 7.7303 2.7628 2.2611 2.2611 2.3474 1.4860 1.4860 1.1542 1.0773
1.0773 0.9659 0.9659 0.8177 0.8177 0.6877 0.6877 0.5782 0.5782 0.6766
0.5722 0.5722 0.5240 0.0894 0.4071 0.3664 0.1656 0.1685 0.1818 0.1818
0.1859 0.1956 0.3408 0.3137 0.3054 0.3054 0.2914 0.2914 0.2656 0.2303
0.2370 0.2452 0.2446 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.36220355
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401746.39344184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86298213
PAW double counting = 64919.59720930 -63299.62825196
entropy T*S EENTRO = 0.00172371
eigenvalues EBANDS = -2617.73555834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68652153 eV
energy without entropy = -411.68824523 energy(sigma->0) = -411.68709609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8399
total energy-change (2. order) :-0.5974268E-02 (-0.5875895E-05)
number of electron 674.0000010 magnetization 0.0251097
augmentation part 200.2867298 magnetization 0.0552797
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.072364 electrons x Angstroem
Tr[quadrupol] -14440.770856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 7.550093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57444E-02 rms(broyden)= 0.57441E-02
rms(prec ) = 0.61754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
9.2259 4.6095 2.9641 2.0042 2.0042 2.0524 1.5332 1.2384 1.2384 0.8943
0.8943 1.0867 0.7498 0.7498 0.7464 0.6067 0.6067 0.4749 0.4749 0.6251
0.5604 0.0898 0.4807 0.3876 0.1660 0.1689 0.1786 0.1923 0.1852 0.3317
0.3317 0.3343 0.3053 0.2801 0.2761 0.2673 0.2289 0.2409 0.2409 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20216544
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401747.48148481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86173005
PAW double counting = 64918.38551916 -63298.41477543
entropy T*S EENTRO = 0.00172126
eigenvalues EBANDS = -2616.49398339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69249579 eV
energy without entropy = -411.69421705 energy(sigma->0) = -411.69306955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7900
total energy-change (2. order) :-0.2468449E-02 (-0.4072424E-05)
number of electron 674.0000010 magnetization -0.0317720
augmentation part 200.2828868 magnetization -0.0226521
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.068413 electrons x Angstroem
Tr[quadrupol] -14440.796439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 7.137883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26529E-02 rms(broyden)= 0.26458E-02
rms(prec ) = 0.27525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
10.1513 3.5525 3.5525 2.2273 2.2273 2.0557 1.4320 1.2200 1.2200 1.1989
0.8832 0.8832 0.8714 0.7557 0.7557 0.5866 0.5866 0.4675 0.4675 0.6326
0.6326 0.5874 0.0894 0.3957 0.3957 0.1659 0.1690 0.1771 0.1929 0.1848
0.3313 0.3313 0.3146 0.3023 0.2288 0.2409 0.2409 0.2410 0.2673 0.2764
0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78997122
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401748.73661214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86342010
PAW double counting = 64917.65853533 -63297.68837824
entropy T*S EENTRO = 0.00159557
eigenvalues EBANDS = -2614.83010800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69496424 eV
energy without entropy = -411.69655981 energy(sigma->0) = -411.69549610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7340
total energy-change (2. order) :-0.2521954E-02 (-0.2504570E-05)
number of electron 674.0000010 magnetization -0.0438821
augmentation part 200.2827863 magnetization -0.0219580
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.065151 electrons x Angstroem
Tr[quadrupol] -14440.806838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction 6.797507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22982E-02 rms(broyden)= 0.22954E-02
rms(prec ) = 0.29076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
10.4870 3.8342 3.8342 2.1651 2.1651 2.0569 1.6373 1.3477 1.3477 1.2277
0.8640 0.8640 1.0568 0.7466 0.7466 0.7200 0.5953 0.5953 0.4733 0.4733
0.6190 0.6057 0.0795 0.4695 0.3908 0.3714 0.1659 0.1688 0.1769 0.1850
0.1874 0.3341 0.3239 0.3117 0.2956 0.2736 0.2763 0.2633 0.2286 0.2409
0.2409 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44960786
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401749.07823321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86032604
PAW double counting = 64916.65708155 -63296.68814624
entropy T*S EENTRO = 0.00157432
eigenvalues EBANDS = -2614.14630845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69748620 eV
energy without entropy = -411.69906052 energy(sigma->0) = -411.69801097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7077
total energy-change (2. order) :-0.1830033E-02 (-0.1330720E-05)
number of electron 674.0000010 magnetization -0.0273360
augmentation part 200.2831774 magnetization -0.0049425
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.062260 electrons x Angstroem
Tr[quadrupol] -14440.832601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 6.495861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21430E-02 rms(broyden)= 0.21427E-02
rms(prec ) = 0.23801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
10.6973 4.0282 4.0282 2.1488 2.1488 1.9746 1.9661 1.2729 1.2729 1.2394
0.8790 0.8790 1.0337 0.7716 0.7716 0.8045 0.5955 0.5955 0.4702 0.4702
0.6155 0.6155 0.5998 0.0800 0.4030 0.4030 0.1660 0.1689 0.1770 0.1849
0.1884 0.3349 0.3281 0.3151 0.3151 0.2941 0.2775 0.2724 0.2590 0.2283
0.2409 0.2409 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.14797313
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401749.75380885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85920809
PAW double counting = 64916.16418144 -63296.19812474
entropy T*S EENTRO = 0.00158080
eigenvalues EBANDS = -2613.16693802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69931623 eV
energy without entropy = -411.70089703 energy(sigma->0) = -411.69984316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6662
total energy-change (2. order) :-0.6621872E-03 (-0.6403883E-06)
number of electron 674.0000010 magnetization -0.0164493
augmentation part 200.2830611 magnetization 0.0007565
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.061238 electrons x Angstroem
Tr[quadrupol] -14440.840954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 6.389276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13227E-02 rms(broyden)= 0.13217E-02
rms(prec ) = 0.14559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
10.8570 4.0772 4.0772 2.1772 2.1772 2.1236 2.1236 1.4028 1.2034 1.2034
1.0577 1.0577 0.8648 0.8648 0.7429 0.7429 0.7033 0.5885 0.5885 0.4693
0.4693 0.6091 0.6061 0.0788 0.4579 0.3847 0.3847 0.1661 0.1690 0.1741
0.1852 0.1865 0.2007 0.3329 0.3264 0.3117 0.2969 0.2314 0.2411 0.2411
0.2464 0.2800 0.2709 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04139215
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.06454493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85942492
PAW double counting = 64916.35988607 -63296.39498679
entropy T*S EENTRO = 0.00157458
eigenvalues EBANDS = -2612.74933635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69997842 eV
energy without entropy = -411.70155300 energy(sigma->0) = -411.70050328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5977
total energy-change (2. order) :-0.5053754E-03 (-0.3273408E-06)
number of electron 674.0000010 magnetization -0.0078169
augmentation part 200.2832271 magnetization 0.0059740
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.060509 electrons x Angstroem
Tr[quadrupol] -14440.845594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 6.313226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76260E-03 rms(broyden)= 0.76062E-03
rms(prec ) = 0.82398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
10.5736 7.4954 2.5442 2.1426 1.7117 1.7117 1.3996 1.3996 0.7630 0.7630
0.9468 0.9468 0.8664 0.8325 0.6615 0.6615 0.6018 0.6018 0.5033 0.4638
0.4638 0.0891 0.3721 0.3721 0.3606 0.3553 0.1909 0.1663 0.1689 0.1689
0.1774 0.3213 0.3123 0.2900 0.2734 0.2734 0.2283 0.2439 0.2439 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.96534400
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.23236862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85937356
PAW double counting = 64916.84067037 -63296.87750804
entropy T*S EENTRO = 0.00158716
eigenvalues EBANDS = -2612.50419414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70048379 eV
energy without entropy = -411.70207096 energy(sigma->0) = -411.70101285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6328
total energy-change (2. order) :-0.2438997E-03 (-0.3481012E-06)
number of electron 674.0000010 magnetization -0.0125670
augmentation part 200.2834651 magnetization -0.0007063
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.061756 electrons x Angstroem
Tr[quadrupol] -14440.677669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.942414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19660E-02 rms(broyden)= 0.19654E-02
rms(prec ) = 0.27149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
10.5761 7.4855 2.5255 2.2829 1.8816 1.7044 1.4290 1.4290 1.0210 1.0210
0.7570 0.7570 0.8695 0.7994 0.6601 0.6601 0.6313 0.6313 0.5338 0.4852
0.4852 0.0622 0.3488 0.3488 0.3643 0.3525 0.3525 0.1660 0.1687 0.1687
0.1790 0.1895 0.3153 0.3123 0.2902 0.2257 0.2680 0.2753 0.2434 0.2434
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59452811
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.45949015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85995045
PAW double counting = 64917.14277827 -63297.17955465
entropy T*S EENTRO = 0.00159951
eigenvalues EBANDS = -2608.90715115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70072769 eV
energy without entropy = -411.70232720 energy(sigma->0) = -411.70126086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4115
total energy-change (2. order) :-0.2876812E-03 (-0.1396941E-06)
number of electron 674.0000010 magnetization -0.0134905
augmentation part 200.2833999 magnetization -0.0009568
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.061420 electrons x Angstroem
Tr[quadrupol] -14440.596636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 1.277126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89728E-03 rms(broyden)= 0.89662E-03
rms(prec ) = 0.11248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
10.8536 7.4984 2.9197 2.5254 1.9329 1.6257 1.5082 1.5082 0.7695 0.7695
0.9997 0.9997 0.7946 0.7946 0.8582 0.8201 0.6760 0.5995 0.5995 0.5290
0.0637 0.4595 0.4595 0.3630 0.3630 0.1659 0.1686 0.1686 0.1793 0.1895
0.3619 0.3454 0.3244 0.2189 0.3126 0.2993 0.2803 0.2768 0.2568 0.2422
0.2414 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92924096
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.49660643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85936146
PAW double counting = 64917.18561361 -63297.22278089
entropy T*S EENTRO = 0.00159812
eigenvalues EBANDS = -2607.20405412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70101537 eV
energy without entropy = -411.70261350 energy(sigma->0) = -411.70154808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5817
total energy-change (2. order) :-0.3895071E-03 (-0.3362864E-06)
number of electron 674.0000010 magnetization -0.0175139
augmentation part 200.2827662 magnetization -0.0058238
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.060024 electrons x Angstroem
Tr[quadrupol] -14440.574453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 0.710820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13870E-02 rms(broyden)= 0.13856E-02
rms(prec ) = 0.19473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
11.0758 7.5188 3.4231 2.5804 2.0401 1.6263 1.4958 1.4958 1.0664 1.0664
0.7812 0.7812 0.8694 0.8694 0.8552 0.7691 0.6896 0.6404 0.5777 0.5777
0.0333 0.4461 0.4461 0.4586 0.3491 0.3491 0.3579 0.3579 0.1894 0.1765
0.1685 0.1685 0.1658 0.2182 0.3171 0.3108 0.2920 0.2752 0.2752 0.2564
0.2384 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36294031
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.60034217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85889069
PAW double counting = 64917.20937874 -63297.24623995
entropy T*S EENTRO = 0.00156556
eigenvalues EBANDS = -2606.53420997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70140488 eV
energy without entropy = -411.70297044 energy(sigma->0) = -411.70192673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3719
total energy-change (2. order) :-0.1897131E-03 (-0.9458967E-07)
number of electron 674.0000010 magnetization -0.0185379
augmentation part 200.2826368 magnetization -0.0065032
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.059288 electrons x Angstroem
Tr[quadrupol] -14440.574425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 0.525213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10866E-02 rms(broyden)= 0.10858E-02
rms(prec ) = 0.14595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
11.0875 7.5078 4.2821 2.6139 2.0158 1.6009 1.6009 1.4997 1.1804 1.1804
0.7542 0.7542 0.8628 0.8628 0.9041 0.7933 0.7023 0.6661 0.5827 0.5827
0.0396 0.5400 0.4519 0.4519 0.3876 0.3459 0.3459 0.3629 0.3460 0.1658
0.1685 0.1685 0.1777 0.1888 0.2056 0.3184 0.3134 0.2897 0.2751 0.2751
0.2501 0.2427 0.2427 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17733538
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.74834797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85890033
PAW double counting = 64917.06891841 -63297.10571999
entropy T*S EENTRO = 0.00156021
eigenvalues EBANDS = -2606.20085288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70159459 eV
energy without entropy = -411.70315480 energy(sigma->0) = -411.70211466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.1898009E-03 (-0.1706627E-06)
number of electron 674.0000010 magnetization -0.0136824
augmentation part 200.2829416 magnetization -0.0022994
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.058828 electrons x Angstroem
Tr[quadrupol] -14440.579611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 0.521141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73560E-03 rms(broyden)= 0.73399E-03
rms(prec ) = 0.97494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
9.9919 4.1238 2.3734 2.1203 1.5718 1.5718 1.4926 1.2820 1.2820 1.2491
0.9142 0.9142 0.8613 0.8613 0.7144 0.0385 0.5270 0.5270 0.5846 0.5846
0.5305 0.5305 0.5954 0.3839 0.3839 0.1662 0.1689 0.1689 0.1805 0.1968
0.3276 0.3087 0.3087 0.2364 0.2434 0.2503 0.2554 0.2945 0.2801 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17326535
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.82360381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85905489
PAW double counting = 64917.08580468 -63297.12240083
entropy T*S EENTRO = 0.00156957
eigenvalues EBANDS = -2606.12208617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70178440 eV
energy without entropy = -411.70335397 energy(sigma->0) = -411.70230759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.8476679E-04 (-0.7748626E-07)
number of electron 674.0000010 magnetization -0.0130003
augmentation part 200.2830824 magnetization -0.0034113
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.058760 electrons x Angstroem
Tr[quadrupol] -14440.578907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 0.520532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44786E-03 rms(broyden)= 0.44545E-03
rms(prec ) = 0.55741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
10.0287 5.0123 2.3936 2.1042 1.6146 1.6146 1.5412 1.3113 1.3113 1.2408
1.0555 1.0555 0.9146 0.9146 0.7553 0.6612 0.6612 0.0402 0.5963 0.5857
0.5153 0.5153 0.4218 0.4218 0.3734 0.3734 0.1662 0.1689 0.1689 0.1809
0.1986 0.3271 0.3087 0.2983 0.2983 0.2790 0.2353 0.2425 0.2558 0.2507
0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17265630
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.80722740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85900086
PAW double counting = 64917.15693459 -63297.19366740
entropy T*S EENTRO = 0.00157349
eigenvalues EBANDS = -2606.13775152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70186916 eV
energy without entropy = -411.70344265 energy(sigma->0) = -411.70239366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4332
total energy-change (2. order) :-0.1104609E-03 (-0.1833848E-06)
number of electron 674.0000010 magnetization -0.0124893
augmentation part 200.2829480 magnetization -0.0038712
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.058275 electrons x Angstroem
Tr[quadrupol] -14440.591305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 0.690114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33109E-03 rms(broyden)= 0.32757E-03
rms(prec ) = 0.42843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
10.0428 5.3420 2.3939 2.1658 1.6720 1.6720 1.6134 1.2556 1.2556 1.2782
1.2782 1.2625 0.9261 0.9261 0.7978 0.7061 0.7061 0.0403 0.5960 0.5904
0.5206 0.5206 0.4467 0.3957 0.3957 0.3588 0.3588 0.1662 0.1689 0.1689
0.1811 0.1993 0.3271 0.3060 0.3060 0.3000 0.2324 0.2784 0.2427 0.2681
0.2506 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34223977
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.86061976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85891476
PAW double counting = 64917.06328508 -63297.09973987
entropy T*S EENTRO = 0.00156775
eigenvalues EBANDS = -2606.25423927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70197962 eV
energy without entropy = -411.70354737 energy(sigma->0) = -411.70250221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) :-0.4951885E-04 (-0.1208391E-06)
number of electron 674.0000010 magnetization -0.0116904
augmentation part 200.2830207 magnetization -0.0036962
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.058154 electrons x Angstroem
Tr[quadrupol] -14440.600339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 0.862189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22546E-03 rms(broyden)= 0.22148E-03
rms(prec ) = 0.24638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
10.0500 5.8128 2.6906 2.4021 1.8240 1.7202 1.7202 1.2951 1.2951 1.2605
1.2605 1.2595 1.0155 0.9188 0.7952 0.7187 0.7187 0.0403 0.5958 0.5836
0.5350 0.5350 0.4885 0.4200 0.4200 0.3995 0.3774 0.1664 0.1690 0.1690
0.1793 0.1992 0.3293 0.2362 0.2362 0.2499 0.2552 0.2617 0.2716 0.2804
0.3000 0.3021 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51431559
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.85241102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85884191
PAW double counting = 64917.04932742 -63297.08562763
entropy T*S EENTRO = 0.00156894
eigenvalues EBANDS = -2606.43465628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70202914 eV
energy without entropy = -411.70359808 energy(sigma->0) = -411.70255212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.1725990E-04 (-0.7956168E-07)
number of electron 674.0000010 magnetization -0.0110815
augmentation part 200.2829930 magnetization -0.0035777
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.058072 electrons x Angstroem
Tr[quadrupol] -14440.608704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 1.034241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20273E-03 rms(broyden)= 0.19926E-03
rms(prec ) = 0.21701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
10.0780 6.1456 3.1053 2.4030 1.8790 1.7198 1.7198 1.2934 1.2934 1.2639
1.2639 1.2728 1.0098 0.9475 0.7990 0.7990 0.7112 0.6008 0.5638 0.5638
0.5583 0.0402 0.4984 0.4704 0.4704 0.3988 0.3531 0.3531 0.1661 0.1690
0.1690 0.1785 0.1899 0.2010 0.3249 0.3051 0.3051 0.3000 0.2790 0.2376
0.2667 0.2569 0.2434 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68636823
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.84121741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85879689
PAW double counting = 64917.03156963 -63297.06771330
entropy T*S EENTRO = 0.00156769
eigenvalues EBANDS = -2606.61803004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70204640 eV
energy without entropy = -411.70361409 energy(sigma->0) = -411.70256896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3263
total energy-change (2. order) :-0.5345239E-05 (-0.5418497E-07)
number of electron 674.0000010 magnetization -0.0110815
augmentation part 200.2829930 magnetization -0.0035777
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.058039 electrons x Angstroem
Tr[quadrupol] -14440.616676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 1.206811 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85893806
Ewald energy TEWEN = 351911.29597861
-Hartree energ DENC = -401750.82278489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85876988
PAW double counting = 64917.03270727 -63297.06878699
entropy T*S EENTRO = 0.00156761
eigenvalues EBANDS = -2606.80907460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70205175 eV
energy without entropy = -411.70361936 energy(sigma->0) = -411.70257428
--------------------------------------------------------------------------------------------------------
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 -73.9475 2 -73.9450 3 -73.9475 4 -73.9412 5 -73.9431
6 -73.9274 7 -73.9456 8 -73.9405 9 -73.9334 10 -73.9449
11 -73.9479 12 -73.9455 13 -73.9325 14 -73.9423 15 -73.9431
16 -73.9324 17 -74.4492 18 -74.4388 19 -74.4447 20 -74.4270
21 -74.4425 22 -74.4284 23 -74.4421 24 -74.4306 25 -74.4437
26 -74.4424 27 -74.4283 28 -74.4255 29 -74.4597 30 -74.4570
31 -74.4215 32 -74.4556 33 -74.4076 34 -74.3816 35 -74.4480
36 -74.4161 37 -74.4085 38 -74.4160 39 -74.4179 40 -74.4141
41 -74.4118 42 -74.4122 43 -74.4097 44 -74.4159 45 -74.4158
46 -74.4200 47 -74.4159 48 -74.4135 49 -73.9512 50 -73.8895
51 -74.1144 52 -73.9079 53 -73.8631 54 -73.9084 55 -73.8832
56 -73.9229 57 -73.8875 58 -73.8870 59 -73.9018 60 -73.9155
61 -73.9152 62 -73.9017 63 -73.9194 64 -73.9157 65 -39.9530
66 -41.8719 67 -41.1970 68 -41.9942 69 -78.6842 70 -77.3140
71 -75.7819 72 -77.3556 73 -94.7868
E-fermi : -0.2497 XC(G=0): -5.1450 alpha+bet : -5.3820
Fermi energy: -0.2496646558
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0125 1.00000
2 -23.1564 1.00000
3 -22.4094 1.00000
4 -21.5462 1.00000
5 -12.0326 1.00000
6 -10.1056 1.00000
7 -9.8754 1.00000
8 -9.2836 1.00000
9 -8.6873 1.00000
10 -8.5251 1.00000
11 -8.0422 1.00000
12 -8.0393 1.00000
13 -8.0392 1.00000
14 -8.0351 1.00000
15 -8.0301 1.00000
16 -8.0269 1.00000
17 -7.6307 1.00000
18 -7.4049 1.00000
19 -7.3489 1.00000
20 -7.1487 1.00000
21 -7.1048 1.00000
22 -7.1017 1.00000
23 -7.0668 1.00000
24 -6.9647 1.00000
25 -6.9599 1.00000
26 -6.9594 1.00000
27 -6.9575 1.00000
28 -6.9543 1.00000
29 -6.9539 1.00000
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31 -6.9492 1.00000
32 -6.8044 1.00000
33 -6.6216 1.00000
34 -6.4988 1.00000
35 -6.4969 1.00000
36 -6.4920 1.00000
37 -6.2724 1.00000
38 -6.2106 1.00000
39 -6.2102 1.00000
40 -6.2067 1.00000
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50 -6.1816 1.00000
51 -6.1798 1.00000
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55 -6.0853 1.00000
56 -6.0509 1.00000
57 -6.0404 1.00000
58 -6.0370 1.00000
59 -6.0350 1.00000
60 -6.0293 1.00000
61 -6.0105 1.00000
62 -5.8473 1.00000
63 -5.8356 1.00000
64 -5.8323 1.00000
65 -5.8299 1.00000
66 -5.8228 1.00000
67 -5.7944 1.00000
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70 -5.7081 1.00000
71 -5.7050 1.00000
72 -5.7040 1.00000
73 -5.6897 1.00000
74 -5.5342 1.00000
75 -5.3668 1.00000
76 -5.3635 1.00000
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78 -5.3615 1.00000
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80 -5.3549 1.00000
81 -5.2980 1.00000
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83 -5.2787 1.00000
84 -5.2130 1.00000
85 -5.2108 1.00000
86 -5.2090 1.00000
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88 -5.2071 1.00000
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91 -5.1664 1.00000
92 -5.1646 1.00000
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94 -5.1600 1.00000
95 -5.1594 1.00000
96 -4.8263 1.00000
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99 -4.7621 1.00000
100 -4.7614 1.00000
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103 -4.7037 1.00000
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105 -4.6973 1.00000
106 -4.6955 1.00000
107 -4.6948 1.00000
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111 -4.6873 1.00000
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114 -4.5874 1.00000
115 -4.5514 1.00000
116 -4.5474 1.00000
117 -4.5441 1.00000
118 -4.5433 1.00000
119 -4.5389 1.00000
120 -4.4945 1.00000
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122 -4.2679 1.00000
123 -4.2637 1.00000
124 -4.2569 1.00000
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127 -4.2505 1.00000
128 -4.2486 1.00000
129 -4.1798 1.00000
130 -4.1627 1.00000
131 -4.1566 1.00000
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133 -4.1169 1.00000
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135 -4.0962 1.00000
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138 -4.0917 1.00000
139 -4.0780 1.00000
140 -4.0379 1.00000
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203 -3.0707 1.00000
204 -3.0630 1.00000
205 -3.0547 1.00000
206 -3.0478 1.00000
207 -3.0094 1.00000
208 -2.9810 1.00000
209 -2.9757 1.00000
210 -2.9733 1.00000
211 -2.9575 1.00000
212 -2.9535 1.00000
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215 -2.9303 1.00000
216 -2.8263 1.00000
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219 -2.5685 1.00000
220 -2.5667 1.00000
221 -2.5649 1.00000
222 -2.5642 1.00000
223 -2.5609 1.00000
224 -2.4940 1.00000
225 -2.4925 1.00000
226 -2.4910 1.00000
227 -2.4871 1.00000
228 -2.4857 1.00000
229 -2.4830 1.00000
230 -2.4675 1.00000
231 -2.4639 1.00000
232 -2.4611 1.00000
233 -2.3816 1.00000
234 -2.3714 1.00000
235 -2.3490 1.00000
236 -2.3049 1.00000
237 -2.3001 1.00000
238 -2.2972 1.00000
239 -2.2960 1.00000
240 -2.2947 1.00000
241 -2.2874 1.00000
242 -2.2204 1.00000
243 -2.1987 1.00000
244 -2.1895 1.00000
245 -2.1854 1.00000
246 -2.1828 1.00000
247 -2.0917 1.00000
248 -1.9298 1.00000
249 -1.9198 1.00000
250 -1.9170 1.00000
251 -1.9037 1.00000
252 -1.9026 1.00000
253 -1.9017 1.00000
254 -1.8473 1.00000
255 -1.8300 1.00000
256 -1.8253 1.00000
257 -1.8124 1.00000
258 -1.8075 1.00000
259 -1.8037 1.00000
260 -1.8021 1.00000
261 -1.7985 1.00000
262 -1.7691 1.00000
263 -1.7679 1.00000
264 -1.7649 1.00000
265 -1.7627 1.00000
266 -1.7622 1.00000
267 -1.7490 1.00000
268 -1.6229 1.00000
269 -1.6120 1.00000
270 -1.6091 1.00000
271 -1.5967 1.00000
272 -1.5854 1.00000
273 -1.5835 1.00000
274 -1.5824 1.00000
275 -1.5414 1.00000
276 -1.5208 1.00000
277 -1.5197 1.00000
278 -1.5157 1.00000
279 -1.4937 1.00000
280 -1.4755 1.00000
281 -1.4736 1.00000
282 -1.4677 1.00000
283 -1.4637 1.00000
284 -1.4629 1.00000
285 -1.4602 1.00000
286 -1.4534 1.00000
287 -1.3363 1.00000
288 -1.3290 1.00000
289 -1.3199 1.00000
290 -1.3190 1.00000
291 -1.3141 1.00000
292 -1.3132 1.00000
293 -1.2925 1.00000
294 -1.2094 1.00000
295 -1.2010 1.00000
296 -1.1967 1.00000
297 -1.0305 1.00000
298 -1.0224 1.00000
299 -1.0073 1.00000
300 -0.8221 1.00000
301 -0.8096 1.00000
302 -0.7903 1.00000
303 -0.7861 1.00000
304 -0.7832 1.00000
305 -0.7818 1.00000
306 -0.7770 1.00000
307 -0.7337 1.00000
308 -0.7321 1.00000
309 -0.6055 1.00000
310 -0.6008 1.00000
311 -0.5874 1.00000
312 -0.5865 1.00000
313 -0.5811 1.00000
314 -0.5301 1.00000
315 -0.4914 1.00000
316 -0.4817 1.00000
317 -0.4401 1.00000
318 -0.3869 1.00036
319 -0.3841 1.00048
320 -0.3794 1.00075
321 -0.3636 1.00293
322 -0.2793 0.91663
323 -0.2695 0.80783
324 -0.2228 0.10986
325 -0.2202 0.08515
326 -0.2106 0.01507
327 -0.2081 0.00233
328 -0.2073 -0.00121
329 -0.2055 -0.00840
330 -0.2039 -0.01383
331 -0.2018 -0.02009
332 -0.2003 -0.02370
333 -0.1998 -0.02484
334 -0.1970 -0.02980
335 -0.1859 -0.03509
336 -0.1604 -0.01502
337 -0.1583 -0.01339
338 -0.1555 -0.01144
339 -0.0321 -0.00000
340 0.0080 -0.00000
341 0.0094 -0.00000
342 0.0136 -0.00000
343 0.0206 -0.00000
344 0.0213 -0.00000
345 0.0229 -0.00000
346 0.0235 -0.00000
347 0.0432 -0.00000
348 0.0446 -0.00000
349 0.0484 -0.00000
350 0.0523 -0.00000
351 0.0536 -0.00000
352 0.0576 -0.00000
353 0.1650 -0.00000
354 0.3115 -0.00000
355 0.3129 -0.00000
356 0.3147 -0.00000
357 0.3430 -0.00000
358 0.3450 -0.00000
359 0.3542 -0.00000
360 0.4141 -0.00000
361 0.6727 -0.00000
362 0.6888 -0.00000
363 0.7311 -0.00000
364 1.7037 0.00000
365 1.8037 0.00000
366 1.8044 0.00000
367 1.8070 0.00000
368 1.8079 0.00000
369 1.8096 0.00000
370 1.8135 0.00000
371 2.0682 0.00000
372 2.1084 0.00000
373 2.1285 0.00000
374 2.1387 0.00000
375 2.1449 0.00000
376 2.1517 0.00000
377 2.1604 0.00000
378 2.2767 0.00000
379 2.3043 0.00000
380 2.3260 0.00000
381 2.3317 0.00000
382 2.3399 0.00000
383 2.3467 0.00000
384 2.3867 0.00000
385 2.4689 0.00000
386 2.4786 0.00000
387 2.5038 0.00000
388 2.5992 0.00000
389 2.8214 0.00000
390 2.8264 0.00000
391 2.8521 0.00000
392 3.4211 0.00000
393 3.4475 0.00000
394 3.4565 0.00000
395 3.4711 0.00000
396 3.4899 0.00000
397 3.5555 0.00000
398 4.0709 0.00000
399 4.3141 0.00000
400 4.3674 0.00000
401 4.4442 0.00000
402 4.4660 0.00000
403 4.5382 0.00000
404 4.6737 0.00000
405 5.0048 0.00000
406 5.2154 0.00000
407 5.2650 0.00000
408 5.2882 0.00000
409 5.3177 0.00000
410 5.3377 0.00000
411 5.3443 0.00000
412 5.4351 0.00000
413 5.6091 0.00000
414 5.7095 0.00000
415 5.7209 0.00000
416 5.8053 0.00000
417 5.8428 0.00000
418 5.8452 0.00000
419 5.9207 0.00000
420 5.9514 0.00000
421 5.9723 0.00000
422 6.1014 0.00000
423 6.2295 0.00000
424 6.2909 0.00000
425 6.3158 0.00000
426 6.3336 0.00000
427 6.3791 0.00000
428 6.4086 0.00000
429 6.6184 0.00000
430 6.6422 0.00000
431 6.7450 0.00000
432 6.7848 0.00000
433 6.8176 0.00000
434 6.8409 0.00000
435 6.8905 0.00000
436 7.0216 0.00000
437 7.1164 0.00000
438 7.1265 0.00000
439 7.1502 0.00000
440 7.1964 0.00000
441 7.2547 0.00000
442 7.2726 0.00000
443 7.3079 0.00000
444 7.3463 0.00000
445 7.3932 0.00000
446 7.4151 0.00000
447 7.4570 0.00000
448 7.5058 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -26.0124 1.00000
2 -23.1563 1.00000
3 -22.4093 1.00000
4 -21.5461 1.00000
5 -12.0324 1.00000
6 -10.1057 1.00000
7 -9.6317 1.00000
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10 -8.6865 1.00000
11 -8.3426 1.00000
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14 -7.6595 1.00000
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27 -6.8696 1.00000
28 -6.7742 1.00000
29 -6.7723 1.00000
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35 -6.6004 1.00000
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38 -6.4889 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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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) -37.74638
E6 (eV) : -19.9550
E8 (eV) : -17.7914
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 387412.71091386476.67854************ -411.21387 243.12406 165.78994
Hartree397561.07993396856.74165************ -184.97565 134.77009 195.82370
E(xc) -2994.21842 -2994.98940 -3013.00811 -0.59684 0.30289 -0.05988
Local ************************802472.22683 559.08655 -362.84344 -371.75348
n-local 312.39369 312.79742 243.55693 -6.46475 3.12674 -4.04323
augment 3337.10538 3337.97609 3450.21842 1.23754 -1.28539 0.60616
Kinetic 9876.40950 9883.80241 10181.28953 31.01549 -14.13981 11.87609
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66337 -39.35919 -26.63189 -0.10011 0.08577 -0.07572
-------------------------------------------------------------------------------------
Total -43.29615 -46.34758 15.91436 -12.01164 3.14090 -1.83642
in kB -22.42988 -24.01069 8.24454 -6.22271 1.62717 -0.95137
external pressure = -12.73 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
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.143E+01 -.147E+02 -.771E+03 -.147E+01 0.147E+02 0.770E+03 0.426E-01 0.170E-01 0.505E+00 0.109E-02 -.479E-03 -.383E-02
-.412E+01 0.437E+01 -.785E+03 0.409E+01 -.435E+01 0.785E+03 0.123E-01 -.423E-02 0.377E+00 0.396E-03 -.210E-03 -.371E-02
-.247E+02 0.368E+02 -.242E+04 0.252E+02 -.369E+02 0.242E+04 -.380E+00 0.144E+00 0.681E+00 -.128E-03 0.341E-03 -.120E-02
0.141E+02 0.730E+02 -.257E+04 -.141E+02 -.733E+02 0.257E+04 -.102E+00 0.316E+00 0.102E+01 -.416E-03 0.104E-03 -.121E-02
0.731E+02 0.502E+02 -.246E+04 -.736E+02 -.508E+02 0.246E+04 0.410E+00 0.723E+00 0.262E+01 0.703E-03 -.380E-03 -.931E-03
-.260E+02 0.585E+02 -.259E+04 0.260E+02 -.586E+02 0.259E+04 -.216E-01 0.108E+00 0.706E+00 -.688E-03 0.576E-03 -.937E-03
0.125E+02 -.893E+02 -.251E+04 -.123E+02 0.899E+02 0.251E+04 -.125E+00 -.522E+00 0.894E+00 0.897E-03 -.205E-03 -.145E-02
0.655E+01 -.243E+02 -.262E+04 -.657E+01 0.243E+02 0.262E+04 0.467E-01 -.281E-01 0.914E+00 0.495E-03 -.362E-03 -.125E-02
0.498E+02 -.442E+02 -.258E+04 -.499E+02 0.445E+02 0.258E+04 0.162E+00 -.237E+00 0.780E+00 0.352E-03 -.191E-03 -.992E-03
0.446E+01 0.876E+01 -.263E+04 -.447E+01 -.879E+01 0.263E+04 0.119E-01 0.200E-01 0.936E+00 -.807E-03 0.405E-03 -.106E-02
0.244E+02 0.312E+02 -.261E+04 -.246E+02 -.314E+02 0.261E+04 0.145E+00 0.291E+00 0.110E+01 0.798E-03 -.553E-03 -.134E-02
0.229E+02 0.122E+02 -.260E+04 -.232E+02 -.122E+02 0.260E+04 0.325E+00 -.501E-02 0.108E+01 0.546E-04 -.117E-03 -.891E-03
-.138E+02 0.171E+02 -.263E+04 0.138E+02 -.171E+02 0.263E+04 -.121E-01 0.292E-02 0.958E+00 0.296E-03 -.208E-04 -.113E-02
-.627E+02 0.155E+02 -.256E+04 0.629E+02 -.155E+02 0.256E+04 -.151E+00 -.511E-02 0.845E+00 -.650E-03 0.565E-03 -.932E-03
-.822E+01 -.831E+01 -.263E+04 0.822E+01 0.825E+01 0.263E+04 0.575E-02 0.663E-01 0.969E+00 -.493E-03 0.565E-04 -.147E-02
-.471E+02 -.661E+02 -.255E+04 0.471E+02 0.661E+02 0.255E+04 -.837E-01 -.472E-02 0.471E+00 -.273E-03 0.267E-03 -.134E-02
-.281E+01 -.407E+02 -.262E+04 0.285E+01 0.407E+02 0.262E+04 -.685E-01 -.252E-01 0.945E+00 0.799E-03 -.711E-03 -.164E-02
-.185E+02 -.238E+02 -.262E+04 0.185E+02 0.238E+02 0.262E+04 0.275E-01 -.772E-04 0.966E+00 -.986E-03 0.261E-03 -.900E-03
-.254E+02 0.706E+02 -.269E+03 0.249E+02 -.695E+02 0.269E+03 -.100E+01 0.249E+01 0.726E+00 -.216E-04 0.506E-04 0.998E-04
-.422E+02 -.621E+02 -.230E+03 0.468E+02 0.694E+02 0.222E+03 -.335E+01 -.516E+01 0.631E+01 -.244E-05 -.800E-05 0.780E-04
-.477E+02 0.152E+02 -.317E+03 0.596E+02 -.167E+02 0.321E+03 -.925E+01 0.105E+01 -.280E+01 0.624E-04 -.120E-04 0.645E-04
0.465E+02 -.930E+02 -.328E+03 -.512E+02 0.108E+03 0.332E+03 0.310E+01 -.101E+02 -.257E+01 0.693E-04 -.327E-04 0.564E-04
0.116E+02 0.216E+02 -.157E+04 -.316E+02 -.319E+02 0.158E+04 0.182E+02 0.488E+01 -.143E+02 0.493E-05 0.236E-04 0.719E-03
0.157E+03 0.528E+02 -.184E+04 -.184E+03 -.907E+02 0.183E+04 0.252E+02 0.337E+02 0.118E+02 0.438E-03 -.149E-03 0.317E-03
-.376E+03 0.888E+02 -.155E+04 0.431E+03 -.104E+03 0.154E+04 -.483E+02 0.157E+02 0.900E+01 -.518E-03 -.169E-05 0.377E-03
0.218E+03 -.276E+03 -.159E+04 -.273E+03 0.337E+03 0.161E+04 0.436E+02 -.424E+02 -.207E+02 0.255E-03 -.539E-03 0.253E-03
0.120E+02 0.179E+03 -.160E+04 -.186E+02 -.193E+03 0.161E+04 0.137E+02 -.562E+01 -.128E+02 -.100E-04 -.213E-03 0.332E-03
-----------------------------------------------------------------------------------------------
-.421E+02 0.492E+01 0.249E+02 0.284E-12 -.256E-12 0.202E-10 0.421E+02 -.492E+01 -.248E+02 0.254E-03 -.867E-03 -.131E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05677 6.38785 0.01794 -0.003871 0.009523 -0.233691
9.67090 8.78822 0.01793 -0.004888 -0.002265 -0.243901
8.28505 6.38785 0.01794 0.004986 0.004284 -0.229000
6.89919 8.78824 0.01790 0.004154 0.013105 -0.271809
12.44262 3.98745 0.01793 -0.012346 -0.009442 -0.237639
11.05676 1.58707 0.01790 -0.013546 -0.004036 -0.271358
9.67091 3.98746 0.01791 -0.000560 0.000076 -0.263748
2.74158 1.58707 0.01793 -0.014637 -0.002795 -0.240174
15.21436 8.78825 0.01792 -0.003196 0.023842 -0.249536
13.82849 6.38786 0.01794 -0.005918 0.018257 -0.234741
12.44263 8.78823 0.01791 -0.002539 0.003000 -0.258018
5.51332 6.38785 0.01794 -0.002795 0.011583 -0.229498
8.28506 1.58706 0.01791 0.014547 -0.011761 -0.259314
6.89920 3.98746 0.01794 0.012175 -0.001244 -0.231272
5.51333 1.58707 0.01794 0.007594 -0.006759 -0.231935
4.12746 3.98746 0.01792 -0.001379 0.000912 -0.252443
12.44258 7.18792 2.28147 -0.007588 -0.027571 0.230131
11.05674 4.78757 2.28146 0.012688 0.006772 0.212159
9.67087 7.18793 2.28151 0.003401 -0.014332 0.267258
13.82851 4.78753 2.28158 0.062181 -0.026578 0.332349
11.05671 9.58831 2.28146 -0.017974 -0.013632 0.219594
4.12741 2.38723 2.28155 -0.006979 0.054602 0.310050
8.28502 9.58833 2.28145 0.021660 -0.002797 0.207499
12.44268 2.38723 2.28155 0.089190 0.048200 0.309898
8.28499 4.78758 2.28147 -0.009435 0.018610 0.222969
6.89914 7.18794 2.28147 0.005208 -0.006444 0.225005
5.51323 4.78754 2.28157 -0.049901 -0.023350 0.324387
15.21431 7.18786 2.28150 0.001242 -0.078600 0.254732
9.67088 2.38715 2.28146 0.020339 -0.026573 0.211398
13.82846 9.58833 2.28147 0.009104 0.004940 0.224851
6.89907 2.38720 2.28151 -0.066023 0.027333 0.262540
16.60018 9.58832 2.28145 0.001892 -0.004724 0.208389
5.50686 3.18430 4.55350 -0.014532 -0.000275 -0.041670
4.13024 5.57714 4.55886 -0.012347 0.033617 -0.105926
2.75149 3.18680 4.56080 0.081112 0.023896 0.098489
12.44215 5.58187 4.53976 0.003311 -0.004673 0.017394
6.90402 0.78265 4.53559 -0.003697 0.002988 0.025221
11.05932 7.98188 4.53897 0.005763 0.010514 0.017955
4.12775 0.77821 4.53840 0.007946 0.008580 0.022703
13.83167 7.98355 4.53456 0.005583 0.000544 0.017111
9.67141 5.57950 4.54143 0.001294 -0.008547 0.018916
8.28953 3.17813 4.53182 0.001965 -0.007646 0.000378
6.90131 5.58579 4.54134 0.001864 -0.035232 0.005209
11.05993 3.17922 4.53555 -0.007038 0.003925 0.030541
8.28489 7.98203 4.53977 -0.003252 0.008477 0.016788
1.35444 0.78305 4.53424 0.000193 -0.001434 0.025950
5.51174 7.98399 4.53602 -0.004548 0.014522 0.008947
9.67297 0.78178 4.54263 -0.011981 0.006780 0.033878
6.92397 3.96882 6.81395 0.048968 0.011245 0.165810
5.52228 1.55312 6.83366 -0.027743 0.029999 0.031343
4.12487 3.96545 6.88965 -0.001053 0.126327 -0.128986
8.29047 1.56977 6.85031 0.003583 0.048740 0.123623
5.52284 6.39346 6.83952 0.096979 0.068718 -0.167069
15.21375 8.78058 6.84252 0.026634 -0.027916 -0.003608
13.81600 6.38854 6.83615 -0.003331 0.019600 -0.076207
12.44501 8.77431 6.84279 0.000105 -0.007678 -0.025232
2.73568 1.55561 6.83573 0.009502 0.021524 0.029642
12.42620 3.97535 6.83913 0.022615 0.003009 0.006368
11.05825 1.57338 6.84545 -0.001174 -0.004359 -0.029436
9.67872 3.97340 6.84870 -0.027095 0.010216 0.029411
9.67350 8.76947 6.84378 0.002127 -0.000593 -0.019587
8.29639 6.37752 6.85423 -0.066441 -0.030982 0.063479
6.90376 8.77690 6.84139 -0.026931 -0.034050 -0.008284
11.05592 6.37597 6.84642 -0.001324 0.001786 -0.025265
7.57628 3.35557 9.49529 -1.419771 3.442429 0.592345
7.47987 5.05919 9.21990 1.257887 2.141093 -1.872594
5.30360 4.38506 9.39956 2.705748 -0.467317 0.606424
4.17581 5.30682 9.34291 -1.575333 4.402368 0.878254
7.11033 4.49217 9.88835 -1.947129 -5.240125 -4.621495
4.41445 4.46369 9.13022 -1.515389 -4.222746 -1.284269
8.57202 4.22776 11.41888 6.812846 0.978855 1.681017
6.47968 5.41556 11.97557 -11.604219 18.427897 6.137629
7.23123 4.49458 11.61969 7.131517 -19.736209 -2.360332
-----------------------------------------------------------------------------------
total drift: 0.000216 0.000042 0.005143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -449.4484317021 eV
energy without entropy= -449.4499993111 energy(sigma->0) = -449.44895424
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.203 7.798
4 0.377 0.218 7.204 7.799
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.377 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.377 0.218 7.205 7.799
10 0.377 0.218 7.204 7.798
11 0.377 0.218 7.204 7.798
12 0.377 0.218 7.204 7.798
13 0.377 0.217 7.205 7.799
14 0.377 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.218 7.204 7.799
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.199 7.842
20 0.366 0.275 7.199 7.840
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.276 7.200 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.201 7.843
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.201 7.844
32 0.367 0.278 7.197 7.842
33 0.365 0.272 7.196 7.834
34 0.364 0.270 7.199 7.834
35 0.365 0.273 7.189 7.828
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.366 0.273 7.198 7.836
41 0.365 0.271 7.198 7.834
42 0.366 0.273 7.199 7.838
43 0.366 0.272 7.198 7.836
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.198 7.836
48 0.365 0.273 7.198 7.837
49 0.377 0.223 7.213 7.813
50 0.375 0.214 7.208 7.796
51 0.351 0.228 7.183 7.761
52 0.375 0.217 7.202 7.793
53 0.373 0.212 7.219 7.804
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.200 7.792
57 0.375 0.213 7.206 7.794
58 0.375 0.213 7.207 7.794
59 0.376 0.214 7.202 7.792
60 0.375 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.218 7.204 7.799
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.201 7.792
65 0.764 0.259 0.131 1.153
66 1.177 0.699 0.379 2.255
67 1.231 0.757 0.400 2.389
68 1.272 0.758 0.429 2.459
69 0.152 0.638 0.000 0.790
70 0.145 0.655 0.000 0.800
71 0.154 0.640 0.000 0.794
72 0.153 0.666 0.000 0.820
73 0.500 0.760 0.225 1.485
--------------------------------------------------
tot 29.27 21.56 462.43 513.26
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 -0.001
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7797.351
User time (sec): 5949.272
System time (sec): 1848.080
Elapsed time (sec): 7802.128
Maximum memory used (kb): 220368.
Average memory used (kb): N/A
Minor page faults: 675101
Major page faults: 6
Voluntary context switches: 3575