./iterations/neb1_max2_image04_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 06:37:19
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 16 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 40 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 24 2.77 32 2.77 18 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78
42 2.78 51 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 48 2.77 39 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 41 2.77 45 2.77 17 2.77 21 2.77 40 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 53 2.77 45 2.77 40 2.77 34 2.77 32 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.829 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 37 2.77 30 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.235- 66 2.72 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 43 2.80
51 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.24 61 2.75 64 2.76 41 2.77 63 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.569 0.369 0.325- 71 1.35 66 1.91
66 0.454 0.555 0.303- 69 0.90 65 1.91 62 2.24 49 2.72
67 0.245 0.505 0.330- 70 0.95 68 1.56
68 0.104 0.645 0.329- 70 0.94 67 1.56
69 0.434 0.544 0.332- 66 0.90
70 0.153 0.553 0.318- 68 0.94 67 0.95
71 0.596 0.362 0.370- 65 1.35
72 0.335 0.478 0.391-
73 0.468 0.454 0.392-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660695670 0.663054290 0.000718740
0.410925480 0.913074640 0.000547500
0.410916320 0.663151680 0.000808020
0.160753590 0.913090630 0.001014030
0.910637240 0.412929820 0.000753630
0.911062830 0.162711010 0.001074790
0.660973630 0.412945500 0.000873990
0.160973050 0.162930580 0.000691640
0.910770570 0.913045430 0.001148780
0.910469540 0.663220930 0.000616710
0.660676560 0.912998940 0.000785450
0.160739160 0.663143580 0.000667890
0.660973000 0.162720660 0.000948230
0.411132030 0.412809840 0.000774520
0.410990670 0.162792710 0.000889760
0.160874900 0.412844280 0.000605740
0.744296370 0.745843800 0.079790610
0.744674280 0.495454640 0.079852190
0.494440410 0.746120860 0.079712110
0.994270980 0.495703420 0.079378590
0.494546280 0.995732040 0.079969780
0.244697030 0.245831800 0.079814970
0.244597970 0.996193230 0.079701040
0.994930430 0.245327600 0.079901160
0.494629450 0.495675490 0.079685720
0.244253990 0.745760050 0.079741600
0.244550500 0.495472130 0.079411350
0.994489910 0.745609420 0.079815280
0.744949130 0.245201970 0.079959440
0.744329330 0.995671070 0.080122370
0.494606090 0.245628710 0.079953280
0.994871320 0.995027740 0.080438450
0.328562640 0.328122320 0.157489530
0.077738960 0.578089440 0.156756430
0.077589440 0.328054430 0.157301770
0.827852010 0.577977100 0.157303960
0.578113770 0.078603550 0.157934520
0.577941670 0.828565650 0.157752250
0.327791510 0.078912820 0.157750660
0.827669460 0.829205270 0.157592980
0.578668640 0.578224680 0.157283080
0.579400350 0.327930480 0.157375130
0.328009530 0.578547250 0.156891860
0.828899400 0.327321890 0.157717270
0.327170240 0.830161660 0.157152570
0.077868260 0.078428410 0.157956260
0.078418890 0.827786570 0.158242260
0.828503440 0.078102190 0.158107820
0.412702440 0.409619930 0.235463440
0.411662310 0.160298800 0.237017570
0.160011680 0.409699370 0.235297840
0.661993860 0.160655510 0.237113130
0.161483000 0.660801260 0.236003270
0.910905190 0.911478140 0.237320010
0.909420280 0.661960000 0.235453190
0.661136450 0.911559810 0.237087110
0.161124610 0.160681240 0.237004850
0.910796040 0.411098080 0.236776200
0.911457340 0.160998810 0.237378490
0.662816650 0.411051150 0.236640210
0.411315150 0.911915730 0.236930660
0.412003900 0.663482190 0.234955840
0.161463290 0.911901400 0.237164570
0.661342540 0.661679780 0.236899720
0.569156790 0.369119180 0.324676340
0.453701210 0.554688250 0.303085760
0.244747640 0.505235030 0.329788220
0.103688810 0.644907550 0.329251580
0.433870310 0.543949640 0.332325140
0.153187670 0.553257720 0.317679880
0.596126210 0.362064950 0.370303500
0.334881510 0.478361600 0.391065230
0.468273320 0.454102140 0.392323970
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66069567 0.66305429 0.00071874
0.41092548 0.91307464 0.00054750
0.41091632 0.66315168 0.00080802
0.16075359 0.91309063 0.00101403
0.91063724 0.41292982 0.00075363
0.91106283 0.16271101 0.00107479
0.66097363 0.41294550 0.00087399
0.16097305 0.16293058 0.00069164
0.91077057 0.91304543 0.00114878
0.91046954 0.66322093 0.00061671
0.66067656 0.91299894 0.00078545
0.16073916 0.66314358 0.00066789
0.66097300 0.16272066 0.00094823
0.41113203 0.41280984 0.00077452
0.41099067 0.16279271 0.00088976
0.16087490 0.41284428 0.00060574
0.74429637 0.74584380 0.07979061
0.74467428 0.49545464 0.07985219
0.49444041 0.74612086 0.07971211
0.99427098 0.49570342 0.07937859
0.49454628 0.99573204 0.07996978
0.24469703 0.24583180 0.07981497
0.24459797 0.99619323 0.07970104
0.99493043 0.24532760 0.07990116
0.49462945 0.49567549 0.07968572
0.24425399 0.74576005 0.07974160
0.24455050 0.49547213 0.07941135
0.99448991 0.74560942 0.07981528
0.74494913 0.24520197 0.07995944
0.74432933 0.99567107 0.08012237
0.49460609 0.24562871 0.07995328
0.99487132 0.99502774 0.08043845
0.32856264 0.32812232 0.15748953
0.07773896 0.57808944 0.15675643
0.07758944 0.32805443 0.15730177
0.82785201 0.57797710 0.15730396
0.57811377 0.07860355 0.15793452
0.57794167 0.82856565 0.15775225
0.32779151 0.07891282 0.15775066
0.82766946 0.82920527 0.15759298
0.57866864 0.57822468 0.15728308
0.57940035 0.32793048 0.15737513
0.32800953 0.57854725 0.15689186
0.82889940 0.32732189 0.15771727
0.32717024 0.83016166 0.15715257
0.07786826 0.07842841 0.15795626
0.07841889 0.82778657 0.15824226
0.82850344 0.07810219 0.15810782
0.41270244 0.40961993 0.23546344
0.41166231 0.16029880 0.23701757
0.16001168 0.40969937 0.23529784
0.66199386 0.16065551 0.23711313
0.16148300 0.66080126 0.23600327
0.91090519 0.91147814 0.23732001
0.90942028 0.66196000 0.23545319
0.66113645 0.91155981 0.23708711
0.16112461 0.16068124 0.23700485
0.91079604 0.41109808 0.23677620
0.91145734 0.16099881 0.23737849
0.66281665 0.41105115 0.23664021
0.41131515 0.91191573 0.23693066
0.41200390 0.66348219 0.23495584
0.16146329 0.91190140 0.23716457
0.66134254 0.66167978 0.23689972
0.56915679 0.36911918 0.32467634
0.45370121 0.55468825 0.30308576
0.24474764 0.50523503 0.32978822
0.10368881 0.64490755 0.32925158
0.43387031 0.54394964 0.33232514
0.15318767 0.55325772 0.31767988
0.59612621 0.36206495 0.37030350
0.33488151 0.47836160 0.39106523
0.46827332 0.45410214 0.39232397
position of ions in cartesian coordinates (Angst):
11.00067380 6.36633985 0.02088113
9.61747204 8.76691932 0.01590620
8.23193528 6.36727494 0.02347493
6.84393022 8.76707285 0.02946002
12.38519846 3.96476066 0.02189477
11.00284170 1.56227567 0.03122524
9.61729017 3.96491122 0.02539152
2.68788931 1.56438388 0.02009381
15.15904210 8.76663886 0.03337483
13.77081521 6.36793985 0.01791691
12.38601738 8.76619248 0.02281922
5.45820149 6.36719717 0.01940382
8.23017453 1.56236833 0.02754837
6.84656959 3.96360867 0.02250167
5.45904511 1.56306012 0.02584967
4.07218500 3.96393935 0.01759821
12.38648575 7.16124633 2.31810969
11.00265604 4.75712572 2.31989874
9.61789385 7.16390654 2.31582908
13.77128852 4.75951439 2.30613951
11.00277448 9.56055735 2.32331501
4.07568730 2.36036296 2.31881741
8.23417942 9.56498548 2.31550747
12.39065416 2.35552186 2.32132143
8.23165855 4.75924622 2.31506238
6.84210217 7.16044221 2.31668583
5.45793120 4.75729365 2.30709127
15.15905696 7.15899593 2.31882641
9.61844033 2.35431562 2.32301461
13.77175592 9.55997194 2.32774812
6.84527797 2.35841298 2.32283565
16.54592337 9.55379499 2.33693100
5.46167015 3.15047837 4.57545074
4.06649337 5.55054675 4.55415242
2.67877931 3.14982652 4.56999586
12.38229818 5.54946812 4.57005948
6.84522370 0.75471484 4.58837877
11.00069237 7.95550318 4.58308339
4.07164054 0.75768431 4.58303720
13.77294483 7.96164452 4.57845621
9.62099979 5.55184527 4.56945287
8.24161903 3.14863641 4.57212714
6.84375573 5.55494243 4.55808698
11.00441609 3.14279302 4.58206714
8.22926228 7.97082733 4.56566124
1.29808142 0.75303323 4.58901037
5.45821501 7.94802282 4.59731936
9.61848940 0.74990101 4.59341356
6.84629746 3.93298064 6.84078091
5.45266665 1.53911475 6.88593214
4.04518092 3.93374338 6.83596983
8.23004465 1.54253971 6.88870839
5.45346384 6.34470730 6.85646428
15.15184642 8.75159047 6.89471875
13.75219227 6.35583298 6.84048312
12.38313839 8.75237462 6.88795244
2.67710054 1.54278676 6.88556259
12.37680490 3.94717315 6.87891976
10.99772410 1.54583592 6.89641773
9.62722232 3.94672255 6.87496892
9.61536791 8.75579200 6.88340719
8.24582533 6.37044834 6.82603391
6.84520616 8.75565441 6.89020284
11.00022606 6.35314244 6.88250831
8.35637718 3.54411121 9.43263085
8.10502553 5.32585938 8.80537243
5.51423701 4.85103249 9.58114330
4.72459953 6.19210326 9.56555261
7.82563340 5.22275222 9.65484695
4.76533222 5.31212409 9.22936682
8.61627965 3.47637977 10.75820991
6.36457062 4.59300628 11.36138825
7.70899106 4.36007819 11.39795768
--------------------------------------------------------------------------------------------------------
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 4612 (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) : 0.4234126E+04 (-0.2539694E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.161699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852042
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -404112.45047740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47939926
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00230817
eigenvalues EBANDS = 2464.60742064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.12603294 eV
energy without entropy = 4234.12834111 energy(sigma->0) = 4234.12680233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4334980E+04 (-0.3933211E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.161699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852042
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -404112.45047740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47939926
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00216116
eigenvalues EBANDS = -1870.37679264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.85371101 eV
energy without entropy = -100.85587217 energy(sigma->0) = -100.85443140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3235288E+03 (-0.3024353E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.161699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852042
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -404112.45047740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47939926
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01061629
eigenvalues EBANDS = -2193.91400204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.38246528 eV
energy without entropy = -424.39308157 energy(sigma->0) = -424.38600404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8480235E+01 (-0.8374872E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.161699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852042
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -404112.45047740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47939926
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01098875
eigenvalues EBANDS = -2202.39460939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.86270017 eV
energy without entropy = -432.87368892 energy(sigma->0) = -432.86636308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2941306E+00 (-0.2933156E+00)
number of electron 674.0000010 magnetization 69.8649209
augmentation part 188.3686908 magnetization 53.7111669
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14372.161699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10329E+02 rms(broyden)= 0.10329E+02
rms(prec ) = 0.10404E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852042
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -404112.45047740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47939926
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01092121
eigenvalues EBANDS = -2202.68867244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15683075 eV
energy without entropy = -433.16775196 energy(sigma->0) = -433.16047116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.4692191E+02 (-0.1074908E+02)
number of electron 674.0000011 magnetization 67.4429664
augmentation part 200.1455866 magnetization 50.4795507
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.837624 electrons x Angstroem
Tr[quadrupol] -14359.561748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020526 eV
added-field ion interaction 7.068303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77572E+01 rms(broyden)= 0.77560E+01
rms(prec ) = 0.84339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.70009161
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403287.29840431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.87881929
PAW double counting = 52360.02431383 -50652.04268443
entropy T*S EENTRO = -0.00227194
eigenvalues EBANDS = -2903.47633871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.23492016 eV
energy without entropy = -386.23264822 energy(sigma->0) = -386.23416285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11652
total energy-change (2. order) :-0.4710653E+03 (-0.5086738E+02)
number of electron 674.0000009 magnetization 66.0779327
augmentation part 180.9166893 magnetization 46.4525102
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -7.221348 electrons x Angstroem
Tr[quadrupol] -14378.692555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.525578 eV
added-field ion interaction -147.120263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15539E+02 rms(broyden)= 0.15538E+02
rms(prec ) = 0.21023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5589
0.9865 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1205.00647376
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -404153.30545389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.51412954
PAW double counting = 56055.21489017 -54375.03401651
entropy T*S EENTRO = 0.00328212
eigenvalues EBANDS = -2314.68109486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -857.30023517 eV
energy without entropy = -857.30351729 energy(sigma->0) = -857.30132921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.3610093E+03 (-0.1115038E+02)
number of electron 674.0000010 magnetization 62.8093668
augmentation part 194.4943187 magnetization 51.5204552
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.022703 electrons x Angstroem
Tr[quadrupol] -14377.910487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030598 eV
added-field ion interaction 26.938201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90025E+01 rms(broyden)= 0.90021E+01
rms(prec ) = 0.10153E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
1.3679 0.3255 0.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.55991768
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403979.73182943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.83223309
PAW double counting = 57995.25511518 -56337.63353689
entropy T*S EENTRO = 0.00162625
eigenvalues EBANDS = -2279.55605073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.29097037 eV
energy without entropy = -496.29259661 energy(sigma->0) = -496.29151245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.6923559E+02 (-0.8238352E+01)
number of electron 674.0000010 magnetization 59.8175610
augmentation part 200.0592236 magnetization 50.7489274
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.908084 electrons x Angstroem
Tr[quadrupol] -14353.397151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024124 eV
added-field ion interaction -29.337830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62465E+01 rms(broyden)= 0.62463E+01
rms(prec ) = 0.85556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
1.7427 0.6630 0.3369 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.29036070
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403215.41335432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.20034400
PAW double counting = 61451.60008179 -59829.01944493
entropy T*S EENTRO = -0.01199468
eigenvalues EBANDS = -2889.68293202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.05538496 eV
energy without entropy = -427.04339028 energy(sigma->0) = -427.05138674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.5993717E+02 (-0.3368974E+01)
number of electron 674.0000010 magnetization 57.5487564
augmentation part 200.0274763 magnetization 43.3063577
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.566852 electrons x Angstroem
Tr[quadrupol] -14381.822779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.071821 eV
added-field ion interaction -50.620925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25644E+01 rms(broyden)= 0.25642E+01
rms(prec ) = 0.30925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
1.9290 0.6557 0.6557 0.3204 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.95956822
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403874.07193491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.59376680
PAW double counting = 62309.23945868 -60683.79729929
entropy T*S EENTRO = -0.01952175
eigenvalues EBANDS = -2158.00380908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.11821684 eV
energy without entropy = -367.09869509 energy(sigma->0) = -367.11170959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.1209761E+00 (-0.1573776E+01)
number of electron 674.0000011 magnetization 56.3481829
augmentation part 201.4182851 magnetization 41.1622187
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.280633 electrons x Angstroem
Tr[quadrupol] -14378.352896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002304 eV
added-field ion interaction -5.717319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25120E+01 rms(broyden)= 0.25115E+01
rms(prec ) = 0.27920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
2.1142 0.5822 0.5822 0.1203 0.3050 0.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93269213
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403749.62770151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08775901
PAW double counting = 63053.06630682 -61433.73263405
entropy T*S EENTRO = -0.01008627
eigenvalues EBANDS = -2318.93708355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.23919293 eV
energy without entropy = -367.22910666 energy(sigma->0) = -367.23583084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.8548703E-01 (-0.4415053E+00)
number of electron 674.0000011 magnetization 54.8843331
augmentation part 201.3659623 magnetization 38.1143083
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.284396 electrons x Angstroem
Tr[quadrupol] -14377.006957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002366 eV
added-field ion interaction 9.188094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18601E+01 rms(broyden)= 0.18600E+01
rms(prec ) = 0.22900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
2.1534 0.6348 0.6348 0.5466 0.1203 0.3451 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.83804250
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403731.30325048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37720383
PAW double counting = 63415.31079179 -61798.45815170
entropy T*S EENTRO = 0.00058557
eigenvalues EBANDS = -2349.07145597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.32467996 eV
energy without entropy = -367.32526553 energy(sigma->0) = -367.32487515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.3395898E+01 (-0.2953070E+00)
number of electron 674.0000011 magnetization 53.6822307
augmentation part 201.1001272 magnetization 38.0990019
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.360085 electrons x Angstroem
Tr[quadrupol] -14372.179144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003793 eV
added-field ion interaction 12.707751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15472E+01 rms(broyden)= 0.15471E+01
rms(prec ) = 0.16639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
2.0158 0.7692 0.7692 0.5874 0.5874 0.1203 0.2881 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35627290
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403660.35594700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34799803
PAW double counting = 63590.23523826 -61974.05342898
entropy T*S EENTRO = -0.00562841
eigenvalues EBANDS = -2423.22663745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.72057816 eV
energy without entropy = -370.71494975 energy(sigma->0) = -370.71870203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.3208174E+01 (-0.1921763E+00)
number of electron 674.0000011 magnetization 52.7570576
augmentation part 200.8476725 magnetization 36.4657688
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.176694 electrons x Angstroem
Tr[quadrupol] -14371.360419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction 4.126967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12968E+01 rms(broyden)= 0.12967E+01
rms(prec ) = 0.14365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
1.9579 0.8829 0.8829 0.5749 0.5749 0.1203 0.2893 0.2808 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77836858
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403659.07496841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.31929868
PAW double counting = 63316.12135578 -61695.88094865
entropy T*S EENTRO = 0.00116536
eigenvalues EBANDS = -2421.17457776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.92875193 eV
energy without entropy = -373.92991729 energy(sigma->0) = -373.92914038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) :-0.2620937E+01 (-0.1023526E+00)
number of electron 674.0000010 magnetization 49.6703441
augmentation part 200.6468042 magnetization 33.8205043
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.125994 electrons x Angstroem
Tr[quadrupol] -14372.206904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 6.701951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10483E+01 rms(broyden)= 0.10483E+01
rms(prec ) = 0.11325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
1.9476 1.1910 1.1910 0.5554 0.5554 0.5324 0.1203 0.3222 0.3222 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35380089
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403680.01062053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33343625
PAW double counting = 63200.25663754 -61578.15531794
entropy T*S EENTRO = -0.00190789
eigenvalues EBANDS = -2405.30727197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.54968916 eV
energy without entropy = -376.54778127 energy(sigma->0) = -376.54905320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.7106552E+01 (-0.2165568E+00)
number of electron 674.0000010 magnetization 47.6688736
augmentation part 200.4665159 magnetization 32.2887134
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.367636 electrons x Angstroem
Tr[quadrupol] -14371.922653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003954 eV
added-field ion interaction 25.039989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83746E+00 rms(broyden)= 0.83743E+00
rms(prec ) = 0.88180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.0090 1.2772 1.2772 0.5872 0.5872 0.7086 0.1203 0.4035 0.3158 0.3158
0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.68834976
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403672.87064828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29039056
PAW double counting = 63303.58957816 -61681.98974083
entropy T*S EENTRO = 0.00301071
eigenvalues EBANDS = -2432.34873569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65624112 eV
energy without entropy = -383.65925183 energy(sigma->0) = -383.65724469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.3397366E+01 (-0.8626347E-01)
number of electron 674.0000011 magnetization 45.8986191
augmentation part 200.4486849 magnetization 30.9302040
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.449497 electrons x Angstroem
Tr[quadrupol] -14371.614567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005911 eV
added-field ion interaction 33.297842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70276E+00 rms(broyden)= 0.70274E+00
rms(prec ) = 0.73288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
1.9929 1.6027 0.9631 0.9631 0.6029 0.6029 0.4675 0.1203 0.3251 0.3011
0.3011 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.94424566
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403659.42996426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.78104548
PAW double counting = 63331.27665235 -61710.11356726
entropy T*S EENTRO = -0.00039997
eigenvalues EBANDS = -2454.49317378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.05360729 eV
energy without entropy = -387.05320732 energy(sigma->0) = -387.05347397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.2570016E+01 (-0.4302300E-01)
number of electron 674.0000010 magnetization 42.9991554
augmentation part 200.4783401 magnetization 28.6696415
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.455241 electrons x Angstroem
Tr[quadrupol] -14371.031610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006063 eV
added-field ion interaction 32.365072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63521E+00 rms(broyden)= 0.63521E+00
rms(prec ) = 0.66529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.3414 1.7161 1.1095 1.1095 0.5922 0.5922 0.5973 0.5973 0.1203 0.3174
0.3174 0.2586 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.01132403
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403647.98182962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.95473400
PAW double counting = 63281.72668866 -61660.43050276
entropy T*S EENTRO = -0.01008139
eigenvalues EBANDS = -2465.87551098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.62362357 eV
energy without entropy = -389.61354218 energy(sigma->0) = -389.62026311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.3678705E+01 (-0.1065954E+00)
number of electron 674.0000010 magnetization 40.1772674
augmentation part 200.4618921 magnetization 27.0997699
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.481202 electrons x Angstroem
Tr[quadrupol] -14370.937032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006774 eV
added-field ion interaction 34.210737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67092E+00 rms(broyden)= 0.67091E+00
rms(prec ) = 0.70676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
2.6279 1.8537 1.2564 1.2564 0.5835 0.5835 0.6244 0.6244 0.1203 0.3201
0.3201 0.2061 0.2762 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.85627745
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403645.18638371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.59884278
PAW double counting = 63210.09961862 -61588.55946214
entropy T*S EENTRO = -0.01628064
eigenvalues EBANDS = -2472.07649528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.30232842 eV
energy without entropy = -393.28604778 energy(sigma->0) = -393.29690154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.2763399E+01 (-0.8122785E-01)
number of electron 674.0000011 magnetization 37.5098412
augmentation part 200.4329003 magnetization 25.4525613
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.500846 electrons x Angstroem
Tr[quadrupol] -14370.922178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007338 eV
added-field ion interaction 31.124369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56977E+00 rms(broyden)= 0.56976E+00
rms(prec ) = 0.59167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
2.9070 2.1985 1.3531 1.3531 0.5878 0.5878 0.6504 0.6504 0.4587 0.1203
0.3110 0.3110 0.2718 0.2074 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.76934510
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403651.22352929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.77693913
PAW double counting = 63131.26086118 -61509.30412827
entropy T*S EENTRO = -0.01687128
eigenvalues EBANDS = -2464.30989889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06572783 eV
energy without entropy = -396.04885655 energy(sigma->0) = -396.06010407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.2669374E+01 (-0.6008444E-01)
number of electron 674.0000011 magnetization 32.7131767
augmentation part 200.3666587 magnetization 21.6636126
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.453266 electrons x Angstroem
Tr[quadrupol] -14371.567100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006010 eV
added-field ion interaction 26.815160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50690E+00 rms(broyden)= 0.50689E+00
rms(prec ) = 0.52138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
3.5336 2.4488 1.4359 1.4359 0.5945 0.5945 0.6884 0.6884 0.5162 0.1203
0.3631 0.3196 0.3196 0.2588 0.2078 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.46146438
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403666.44472871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.82107195
PAW double counting = 63040.05062406 -61417.41760615
entropy T*S EENTRO = -0.01421284
eigenvalues EBANDS = -2446.17326935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.73510215 eV
energy without entropy = -398.72088931 energy(sigma->0) = -398.73036454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12777
total energy-change (2. order) :-0.4553117E+01 (-0.1448453E+00)
number of electron 674.0000010 magnetization 26.0474759
augmentation part 200.1816640 magnetization 16.7375574
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.287447 electrons x Angstroem
Tr[quadrupol] -14373.140760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002417 eV
added-field ion interaction 15.290077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44043E+00 rms(broyden)= 0.44042E+00
rms(prec ) = 0.45507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9410
4.8870 2.4523 1.5402 1.5402 0.7768 0.7768 0.5954 0.5954 0.5557 0.5557
0.1203 0.3107 0.3107 0.3123 0.2630 0.2062 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.93997476
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403699.90503991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.28318344
PAW double counting = 62893.54454491 -61269.74407888
entropy T*S EENTRO = -0.01391152
eigenvalues EBANDS = -2403.37444622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.28821893 eV
energy without entropy = -403.27430741 energy(sigma->0) = -403.28358176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13514
total energy-change (2. order) :-0.4368610E+01 (-0.2023864E+00)
number of electron 674.0000010 magnetization 23.2451260
augmentation part 200.0445018 magnetization 16.6570784
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.019526 electrons x Angstroem
Tr[quadrupol] -14375.494823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.863882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51955E+00 rms(broyden)= 0.51953E+00
rms(prec ) = 0.55333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
5.1824 2.4617 1.5687 1.5687 0.7869 0.7869 0.5955 0.5955 0.5499 0.5499
0.1203 0.3220 0.2970 0.2970 0.2796 0.2143 0.2143 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51618589
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403737.76460360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83067594
PAW double counting = 62794.44163063 -61170.23203111
entropy T*S EENTRO = -0.02755007
eigenvalues EBANDS = -2352.40269160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65682943 eV
energy without entropy = -407.62927936 energy(sigma->0) = -407.64764607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.9330759E+00 (-0.3284953E-01)
number of electron 674.0000010 magnetization 22.7667783
augmentation part 200.0025006 magnetization 17.4963277
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.124425 electrons x Angstroem
Tr[quadrupol] -14376.849984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -2.534909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51737E+00 rms(broyden)= 0.51736E+00
rms(prec ) = 0.55437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
5.1649 2.4575 1.5658 1.5658 0.7897 0.7897 0.5954 0.5954 0.5528 0.5528
0.1203 0.3228 0.3005 0.3005 0.2756 0.2249 0.2096 0.1963 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11695313
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403754.16078600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10389344
PAW double counting = 62769.55907988 -61145.37740193
entropy T*S EENTRO = -0.02808181
eigenvalues EBANDS = -2332.78511649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.58990528 eV
energy without entropy = -408.56182347 energy(sigma->0) = -408.58054468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.8900791E-01 (-0.2521801E-02)
number of electron 674.0000010 magnetization 24.2703214
augmentation part 199.9967016 magnetization 19.2532002
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.138124 electrons x Angstroem
Tr[quadrupol] -14377.118760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction -3.638205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50590E+00 rms(broyden)= 0.50590E+00
rms(prec ) = 0.53719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
5.1064 2.4129 1.5499 1.5499 0.7225 0.8119 0.8119 0.5945 0.5945 0.5673
0.5673 0.1203 0.3520 0.3170 0.3170 0.3078 0.2587 0.2073 0.1976 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01355117
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403757.37724322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03421493
PAW double counting = 62763.16673693 -61138.97605076
entropy T*S EENTRO = -0.02762434
eigenvalues EBANDS = -2328.49405239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67891319 eV
energy without entropy = -408.65128885 energy(sigma->0) = -408.66970508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) : 0.4303450E+00 (-0.4911172E-02)
number of electron 674.0000010 magnetization 27.4014055
augmentation part 200.0243763 magnetization 21.4804836
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.077071 electrons x Angstroem
Tr[quadrupol] -14376.383340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -2.260016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47948E+00
rms(prec ) = 0.51214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
5.4007 2.4160 2.3321 1.5373 1.5373 0.9022 0.9022 0.5930 0.5930 0.6477
0.6477 0.4990 0.1203 0.3384 0.3156 0.3156 0.2785 0.2623 0.2067 0.1980
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39212474
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403748.54350097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41508894
PAW double counting = 62794.54918441 -61170.46131893
entropy T*S EENTRO = -0.02998581
eigenvalues EBANDS = -2338.55171512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24856824 eV
energy without entropy = -408.21858243 energy(sigma->0) = -408.23857297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12690
total energy-change (2. order) : 0.4389668E+00 (-0.1650358E-01)
number of electron 674.0000010 magnetization 30.9166656
augmentation part 200.0484455 magnetization 22.9843081
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.006462 electrons x Angstroem
Tr[quadrupol] -14375.521520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.208762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42815E+00 rms(broyden)= 0.42814E+00
rms(prec ) = 0.43902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
6.0585 4.2538 2.3056 1.5453 1.5453 0.9925 0.9925 0.5934 0.5934 0.6943
0.6943 0.4847 0.4699 0.1203 0.3145 0.3145 0.3108 0.2640 0.2560 0.2068
0.1979 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86107543
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403741.71138275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00260327
PAW double counting = 62851.21516395 -61227.18322274
entropy T*S EENTRO = -0.01728219
eigenvalues EBANDS = -2347.95811087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80960140 eV
energy without entropy = -407.79231921 energy(sigma->0) = -407.80384067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13780
total energy-change (2. order) :-0.1152167E+00 (-0.2199024E-01)
number of electron 674.0000010 magnetization 32.9669049
augmentation part 200.0325933 magnetization 23.5499960
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.016655 electrons x Angstroem
Tr[quadrupol] -14375.163568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.538074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52759E+00 rms(broyden)= 0.52758E+00
rms(prec ) = 0.53523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
5.8577 5.4232 2.3284 1.5338 1.5338 1.0102 1.0102 0.5934 0.5934 0.6921
0.6921 0.4986 0.4986 0.1203 0.3141 0.3141 0.3159 0.2669 0.2592 0.2068
0.1980 0.1748 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19038054
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403743.00483791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32078846
PAW double counting = 62887.53977327 -61263.41813355
entropy T*S EENTRO = -0.01108787
eigenvalues EBANDS = -2347.52325550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.92481806 eV
energy without entropy = -407.91373019 energy(sigma->0) = -407.92112210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10559
total energy-change (2. order) : 0.3305893E+00 (-0.2943289E-02)
number of electron 674.0000010 magnetization 23.9229749
augmentation part 200.0356823 magnetization 14.0034434
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.059201 electrons x Angstroem
Tr[quadrupol] -14374.502447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 1.912622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59093E+00 rms(broyden)= 0.59093E+00
rms(prec ) = 0.59620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
7.9693 2.1736 1.6339 1.6339 1.6229 1.6229 1.0263 1.0263 0.5935 0.5935
0.7059 0.7059 0.5338 0.5338 0.1203 0.3328 0.3181 0.3181 0.2931 0.2622
0.2412 0.2067 0.1978 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56483441
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403735.35881999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75793313
PAW double counting = 62908.51728259 -61284.40898998
entropy T*S EENTRO = -0.00950345
eigenvalues EBANDS = -2356.63851999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.59422879 eV
energy without entropy = -407.58472534 energy(sigma->0) = -407.59106097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15125
total energy-change (2. order) :-0.1379879E+01 (-0.6119752E-01)
number of electron 674.0000010 magnetization 18.3210427
augmentation part 200.0192610 magnetization 11.4526160
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.212616 electrons x Angstroem
Tr[quadrupol] -14377.971595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction -3.697257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55762E+00 rms(broyden)= 0.55760E+00
rms(prec ) = 0.57679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
10.5854 1.9472 1.9472 2.0735 1.7397 1.7397 1.0494 1.0494 0.5935 0.5935
0.7161 0.7161 0.5696 0.5696 0.1203 0.3508 0.3194 0.3194 0.3005 0.2632
0.2481 0.2067 0.1979 0.2037 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.95373479
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403773.96952275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13697267
PAW double counting = 62830.98336018 -61207.03894239
entropy T*S EENTRO = -0.02480643
eigenvalues EBANDS = -2311.99645845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.97410789 eV
energy without entropy = -408.94930146 energy(sigma->0) = -408.96583908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14424
total energy-change (2. order) :-0.4876047E+00 (-0.2997768E-01)
number of electron 674.0000010 magnetization 9.8078288
augmentation part 199.9894977 magnetization 5.6323099
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.398926 electrons x Angstroem
Tr[quadrupol] -14380.352494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004656 eV
added-field ion interaction -4.556586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58789E+00 rms(broyden)= 0.58787E+00
rms(prec ) = 0.59587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
13.7622 2.1203 2.1203 2.0283 1.8707 1.8707 1.0649 1.0649 0.5934 0.5934
0.7119 0.7119 0.5717 0.5717 0.1203 0.3895 0.3895 0.3130 0.3130 0.3056
0.2618 0.2459 0.2068 0.1978 0.1665 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09107332
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403797.08555928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51685612
PAW double counting = 62796.64316067 -61173.00403488
entropy T*S EENTRO = -0.02767769
eigenvalues EBANDS = -2287.57708539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46171264 eV
energy without entropy = -409.43403494 energy(sigma->0) = -409.45248674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14431
total energy-change (2. order) :-0.1048529E+01 (-0.3200383E-01)
number of electron 674.0000010 magnetization 5.2444416
augmentation part 199.9665274 magnetization 3.9044429
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.577127 electrons x Angstroem
Tr[quadrupol] -14383.202001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009744 eV
added-field ion interaction -6.592014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44723E+00 rms(broyden)= 0.44721E+00
rms(prec ) = 0.45515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
15.7319 2.1242 2.1242 2.0217 1.8976 1.8976 1.0240 1.0240 0.7245 0.7245
0.5932 0.5932 0.5761 0.5761 0.1203 0.4008 0.4008 0.3236 0.3168 0.3168
0.2839 0.2633 0.2455 0.2067 0.1978 0.1664 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.05055660
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403820.55253167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34754389
PAW double counting = 62755.09588771 -61131.86086068
entropy T*S EENTRO = 0.01477894
eigenvalues EBANDS = -2261.58717132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51024204 eV
energy without entropy = -410.52502098 energy(sigma->0) = -410.51516836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11994
total energy-change (2. order) :-0.7308685E+00 (-0.8018429E-02)
number of electron 674.0000010 magnetization 4.6878436
augmentation part 200.0119546 magnetization 3.8140924
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.609303 electrons x Angstroem
Tr[quadrupol] -14383.319343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010861 eV
added-field ion interaction -30.592563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28177E+00 rms(broyden)= 0.28177E+00
rms(prec ) = 0.29261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
16.0336 2.1252 2.1252 2.0135 1.9044 1.9044 0.9854 0.9854 0.7509 0.7509
0.5931 0.5931 0.5840 0.5840 0.3597 0.3597 0.1203 0.3463 0.3463 0.3132
0.3074 0.3074 0.2613 0.2459 0.2068 0.1979 0.1665 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.04889081
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403825.52100462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52128797
PAW double counting = 62724.90523006 -61101.89457562
entropy T*S EENTRO = 0.00912302
eigenvalues EBANDS = -2232.29161670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24111059 eV
energy without entropy = -411.25023361 energy(sigma->0) = -411.24415160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.4879794E-01 (-0.9910907E-03)
number of electron 674.0000010 magnetization 5.4608790
augmentation part 200.0309895 magnetization 4.7030247
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.587814 electrons x Angstroem
Tr[quadrupol] -14382.708542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010108 eV
added-field ion interaction -40.036444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25086E+00 rms(broyden)= 0.25086E+00
rms(prec ) = 0.26050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
16.1772 2.2377 2.2377 1.9607 1.9398 1.9398 0.9221 0.9221 0.7191 0.7191
0.7723 0.7723 0.5939 0.5939 0.6000 0.6000 0.4417 0.1203 0.3518 0.3146
0.3146 0.3007 0.2621 0.2461 0.2068 0.1978 0.2011 0.1664 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.60576210
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403821.01825555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42896277
PAW double counting = 62722.64269404 -61099.73534952
entropy T*S EENTRO = 0.00593267
eigenvalues EBANDS = -2227.20120953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28990853 eV
energy without entropy = -411.29584120 energy(sigma->0) = -411.29188609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10785
total energy-change (2. order) :-0.1408789E+00 (-0.1536326E-02)
number of electron 674.0000010 magnetization 5.0376846
augmentation part 200.0568507 magnetization 4.2046497
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.559984 electrons x Angstroem
Tr[quadrupol] -14381.757024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009174 eV
added-field ion interaction -43.153225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24057E+00 rms(broyden)= 0.24057E+00
rms(prec ) = 0.25504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
18.4867 2.2231 2.2231 2.1062 2.1062 1.8213 1.2072 1.2072 0.9137 0.9137
0.5937 0.5937 0.6603 0.6603 0.5940 0.5940 0.4976 0.1203 0.3979 0.3318
0.3160 0.3160 0.2975 0.2622 0.2456 0.2067 0.1978 0.1825 0.1665 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.48991573
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403804.19793966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22424703
PAW double counting = 62741.00375758 -61118.34145697
entropy T*S EENTRO = 0.00882888
eigenvalues EBANDS = -2240.59969456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43078747 eV
energy without entropy = -411.43961635 energy(sigma->0) = -411.43373043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12050
total energy-change (2. order) :-0.3498447E+00 (-0.3560396E-02)
number of electron 674.0000010 magnetization 3.2422827
augmentation part 200.1179010 magnetization 2.4954046
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.530794 electrons x Angstroem
Tr[quadrupol] -14380.898464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008242 eV
added-field ion interaction -42.487477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19803E+00 rms(broyden)= 0.19803E+00
rms(prec ) = 0.22389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
21.3096 2.3118 2.3118 1.9474 1.9474 1.5757 1.4068 1.4068 1.0245 1.0245
0.5935 0.5935 0.6448 0.6448 0.6109 0.6109 0.6063 0.5035 0.1203 0.3532
0.3147 0.3147 0.3174 0.2939 0.2624 0.2454 0.2067 0.1978 0.1825 0.1664
0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.15659521
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403773.13956845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70560185
PAW double counting = 62766.02657137 -61143.91519420
entropy T*S EENTRO = 0.00705995
eigenvalues EBANDS = -2271.60325237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78063215 eV
energy without entropy = -411.78769210 energy(sigma->0) = -411.78298546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11318
total energy-change (2. order) :-0.1209216E+00 (-0.2073118E-02)
number of electron 674.0000010 magnetization 2.5655435
augmentation part 200.1652941 magnetization 2.1385976
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.506498 electrons x Angstroem
Tr[quadrupol] -14381.090841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007505 eV
added-field ion interaction -39.031507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14852E+00 rms(broyden)= 0.14852E+00
rms(prec ) = 0.16287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
21.9734 2.4212 2.4212 1.8661 1.8661 1.5708 1.5708 1.3455 1.0976 1.0976
0.5934 0.5934 0.6963 0.6963 0.6029 0.6029 0.6102 0.5018 0.1203 0.3820
0.3389 0.3154 0.3154 0.2948 0.2737 0.2622 0.2454 0.2067 0.1978 0.1826
0.1664 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.61330238
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403759.98605902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41857922
PAW double counting = 62760.76581439 -61138.93540164
entropy T*S EENTRO = 0.00216199
eigenvalues EBANDS = -2287.76150551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90155371 eV
energy without entropy = -411.90371570 energy(sigma->0) = -411.90227437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.1536125E+00 (-0.1255264E-02)
number of electron 674.0000011 magnetization 2.5369277
augmentation part 200.2002664 magnetization 2.2460091
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.461032 electrons x Angstroem
Tr[quadrupol] -14380.651367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006218 eV
added-field ion interaction -35.527872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11037E+00 rms(broyden)= 0.11036E+00
rms(prec ) = 0.12540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
21.9699 2.5005 2.5005 1.7951 1.7951 1.7046 1.7046 1.2777 1.1127 1.1127
0.7279 0.7279 0.5933 0.5933 0.6002 0.6002 0.5424 0.5424 0.4867 0.1203
0.3515 0.3155 0.3155 0.3133 0.2961 0.2624 0.2456 0.2067 0.2359 0.1978
0.1826 0.1664 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.11822447
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403741.48803230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12708805
PAW double counting = 62768.13190965 -61146.54966890
entropy T*S EENTRO = -0.00000126
eigenvalues EBANDS = -2309.37624038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05516618 eV
energy without entropy = -412.05516492 energy(sigma->0) = -412.05516576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.1741200E+00 (-0.6983961E-03)
number of electron 674.0000011 magnetization 2.4483186
augmentation part 200.2165550 magnetization 2.1665814
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.422967 electrons x Angstroem
Tr[quadrupol] -14380.085487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005234 eV
added-field ion interaction -31.332505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89731E-01 rms(broyden)= 0.89729E-01
rms(prec ) = 0.95880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
22.1865 2.6595 2.6595 1.7751 1.7751 1.7152 1.7152 1.4009 1.0785 1.0785
0.7666 0.7666 0.5935 0.5935 0.6229 0.6229 0.5926 0.5926 0.4825 0.1203
0.3846 0.3457 0.3164 0.3164 0.2984 0.2853 0.2622 0.2454 0.2067 0.1978
0.1664 0.1826 0.1888 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.31457583
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403723.89896180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87411549
PAW double counting = 62778.30610826 -61156.85720835
entropy T*S EENTRO = -0.00041829
eigenvalues EBANDS = -2330.94905186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22928622 eV
energy without entropy = -412.22886794 energy(sigma->0) = -412.22914679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.1770880E+00 (-0.9649446E-03)
number of electron 674.0000010 magnetization 2.0228264
augmentation part 200.2318083 magnetization 1.7586781
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.367337 electrons x Angstroem
Tr[quadrupol] -14379.187678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003948 eV
added-field ion interaction -26.115566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83281E-01 rms(broyden)= 0.83279E-01
rms(prec ) = 0.88296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
22.6193 2.7690 2.7690 1.7926 1.7926 1.7275 1.6579 1.6579 1.0678 1.0678
0.7878 0.7878 0.5936 0.5936 0.6480 0.6480 0.5549 0.5549 0.5414 0.5414
0.1203 0.3601 0.3160 0.3160 0.3240 0.2969 0.2626 0.2572 0.2454 0.2067
0.1978 0.1826 0.1664 0.1721 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.53280082
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403697.39912892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60617866
PAW double counting = 62786.01571821 -61164.65728329
entropy T*S EENTRO = -0.00075526
eigenvalues EBANDS = -2362.48545894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40637423 eV
energy without entropy = -412.40561896 energy(sigma->0) = -412.40612247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.1146587E+00 (-0.9257703E-03)
number of electron 674.0000011 magnetization 1.2271153
augmentation part 200.2429321 magnetization 1.0358902
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.310995 electrons x Angstroem
Tr[quadrupol] -14378.303827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002829 eV
added-field ion interaction -21.182131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62512E-01 rms(broyden)= 0.62511E-01
rms(prec ) = 0.64437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
22.9906 3.0199 3.0199 2.2005 1.8197 1.8197 1.5941 1.5941 1.0877 1.0877
0.7785 0.7785 0.7521 0.7521 0.5935 0.5935 0.6755 0.6048 0.6048 0.4824
0.4824 0.1203 0.3523 0.3159 0.3159 0.3130 0.2964 0.2623 0.2456 0.2456
0.2067 0.1978 0.1826 0.1719 0.1664 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.46735385
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403670.20796420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40417136
PAW double counting = 62781.17682857 -61159.78434623
entropy T*S EENTRO = -0.00101703
eigenvalues EBANDS = -2394.55761376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.52103295 eV
energy without entropy = -412.52001592 energy(sigma->0) = -412.52069394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12607
total energy-change (2. order) :-0.1304867E+00 (-0.2128205E-02)
number of electron 674.0000011 magnetization 0.7494085
augmentation part 200.2670418 magnetization 0.6855102
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.218332 electrons x Angstroem
Tr[quadrupol] -14376.777708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001395 eV
added-field ion interaction -13.567949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49496E-01 rms(broyden)= 0.49493E-01
rms(prec ) = 0.53189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
23.0909 3.2203 3.2203 2.6369 1.8343 1.8343 1.5293 1.5293 1.2672 1.1332
1.1332 0.7746 0.7746 0.5935 0.5935 0.6091 0.6091 0.6152 0.5796 0.5796
0.5292 0.1203 0.3737 0.3417 0.3166 0.3166 0.3062 0.2971 0.2623 0.2452
0.2452 0.2067 0.1978 0.1826 0.1719 0.1665 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.08297115
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403625.64875278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12772097
PAW double counting = 62778.90869972 -61157.51397260
entropy T*S EENTRO = -0.00137558
eigenvalues EBANDS = -2446.58836505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65151969 eV
energy without entropy = -412.65014411 energy(sigma->0) = -412.65106117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12312
total energy-change (2. order) :-0.9724806E-01 (-0.1663049E-02)
number of electron 674.0000011 magnetization 0.3585889
augmentation part 200.2872708 magnetization 0.3600739
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.135905 electrons x Angstroem
Tr[quadrupol] -14375.241794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction -7.634614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46301E-01 rms(broyden)= 0.46298E-01
rms(prec ) = 0.48667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
23.2360 4.5731 2.7346 2.7346 1.8473 1.8473 1.6359 1.5089 1.5089 1.1314
1.1314 0.8052 0.8052 0.5935 0.5935 0.6324 0.6324 0.6162 0.6162 0.6237
0.4798 0.4798 0.1203 0.3536 0.3159 0.3159 0.3222 0.3021 0.2934 0.2623
0.2451 0.2443 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.01715982
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403586.09161172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91285056
PAW double counting = 62789.92472173 -61168.60469345
entropy T*S EENTRO = -0.00145577
eigenvalues EBANDS = -2491.88729341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.74876776 eV
energy without entropy = -412.74731198 energy(sigma->0) = -412.74828250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11629
total energy-change (2. order) :-0.6720240E-01 (-0.9523377E-03)
number of electron 674.0000011 magnetization 0.0245194
augmentation part 200.2958087 magnetization 0.0687045
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.085707 electrons x Angstroem
Tr[quadrupol] -14374.168384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -3.024683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38482E-01 rms(broyden)= 0.38481E-01
rms(prec ) = 0.41659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
23.4175 6.1041 2.6703 2.6703 1.8509 1.8509 1.9389 1.5646 1.5646 1.0968
1.0968 0.8615 0.8615 0.5935 0.5935 0.6905 0.6905 0.6208 0.6208 0.5763
0.5763 0.4976 0.4292 0.1203 0.3503 0.3161 0.3161 0.3134 0.2986 0.2864
0.2623 0.2450 0.2441 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.62741720
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403560.17683430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78950377
PAW double counting = 62800.03388396 -61178.73204507
entropy T*S EENTRO = -0.00133265
eigenvalues EBANDS = -2522.33811756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81597016 eV
energy without entropy = -412.81463750 energy(sigma->0) = -412.81552594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11745
total energy-change (2. order) :-0.8554965E-01 (-0.8343975E-03)
number of electron 674.0000011 magnetization -0.1521307
augmentation part 200.2956267 magnetization -0.0818984
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.057525 electrons x Angstroem
Tr[quadrupol] -14373.329146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.030122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27943E-01 rms(broyden)= 0.27942E-01
rms(prec ) = 0.30331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
23.5438 8.0029 2.7468 2.7468 2.1477 1.8469 1.8469 1.5704 1.5704 1.1169
1.1169 0.9150 0.9150 0.7521 0.7521 0.5935 0.5935 0.6209 0.6209 0.6032
0.6032 0.5029 0.5029 0.1203 0.3671 0.3485 0.3159 0.3159 0.3129 0.2966
0.2808 0.2623 0.2451 0.2442 0.2067 0.1978 0.1826 0.1719 0.1664 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62209564
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403543.97611606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68733684
PAW double counting = 62805.63458808 -61184.30002022
entropy T*S EENTRO = -0.00098852
eigenvalues EBANDS = -2539.54997006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90151981 eV
energy without entropy = -412.90053129 energy(sigma->0) = -412.90119030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.7137497E-01 (-0.4515000E-03)
number of electron 674.0000011 magnetization -0.1728345
augmentation part 200.2902754 magnetization -0.0979133
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.050021 electrons x Angstroem
Tr[quadrupol] -14372.856835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -1.466796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26248E-01 rms(broyden)= 0.26248E-01
rms(prec ) = 0.28389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
23.5813 9.0127 2.8545 2.8545 2.1806 1.8465 1.8465 1.5389 1.5389 1.1192
1.1192 1.1254 0.8649 0.7587 0.7587 0.5935 0.5935 0.6260 0.6260 0.6337
0.5846 0.5846 0.5217 0.4251 0.1203 0.3519 0.3158 0.3158 0.3266 0.3095
0.2956 0.2623 0.2748 0.2451 0.2439 0.2067 0.1978 0.1826 0.1719 0.1664
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18544595
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403536.14300423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61756208
PAW double counting = 62807.96108640 -61186.60094704
entropy T*S EENTRO = -0.00112686
eigenvalues EBANDS = -2547.97346556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97289477 eV
energy without entropy = -412.97176791 energy(sigma->0) = -412.97251915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.3437959E-01 (-0.1205463E-03)
number of electron 674.0000011 magnetization -0.1617965
augmentation part 200.2861231 magnetization -0.0945777
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.056809 electrons x Angstroem
Tr[quadrupol] -14372.735460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -1.665854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22243E-01 rms(broyden)= 0.22243E-01
rms(prec ) = 0.23938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
23.5807 9.4845 2.9755 2.9755 1.8482 1.8482 2.0354 1.5156 1.5156 1.5095
1.0916 1.0916 0.9306 0.5935 0.5935 0.7625 0.7625 0.6263 0.6263 0.6736
0.6330 0.6330 0.4902 0.4902 0.1203 0.3747 0.3524 0.3160 0.3160 0.3143
0.2969 0.2885 0.2628 0.2628 0.2451 0.2440 0.2067 0.1978 0.1826 0.1719
0.1664 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98636660
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403535.52012831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59363174
PAW double counting = 62807.63120723 -61186.26117965
entropy T*S EENTRO = -0.00122434
eigenvalues EBANDS = -2548.41750212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00727436 eV
energy without entropy = -413.00605002 energy(sigma->0) = -413.00686625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.2405397E-01 (-0.5878607E-04)
number of electron 674.0000011 magnetization -0.1107973
augmentation part 200.2818174 magnetization -0.0497792
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.073373 electrons x Angstroem
Tr[quadrupol] -14372.818120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -2.151573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17160E-01 rms(broyden)= 0.17159E-01
rms(prec ) = 0.18453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
23.4636 9.9562 3.0828 3.0828 1.8510 1.8510 1.9343 1.9343 1.5106 1.5106
1.0880 1.0880 1.0905 0.7964 0.7964 0.5935 0.5935 0.6225 0.6225 0.6589
0.6589 0.6237 0.5290 0.5290 0.4540 0.1203 0.3606 0.3460 0.3159 0.3159
0.3132 0.2977 0.2831 0.2067 0.2624 0.2451 0.2439 0.2536 0.1978 0.1826
0.1719 0.1664 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50058368
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403538.83455570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58929729
PAW double counting = 62804.73157696 -61183.34313620
entropy T*S EENTRO = -0.00125399
eigenvalues EBANDS = -2544.65539486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03132833 eV
energy without entropy = -413.03007433 energy(sigma->0) = -413.03091033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.2540117E-01 (-0.5391729E-04)
number of electron 674.0000011 magnetization -0.0463727
augmentation part 200.2771568 magnetization 0.0017729
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.091292 electrons x Angstroem
Tr[quadrupol] -14372.926115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -2.949411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11314E-01 rms(broyden)= 0.11313E-01
rms(prec ) = 0.12066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
23.2923 10.7290 3.1957 3.1957 1.8528 1.8528 2.1274 2.1274 1.5266 1.5266
1.3062 1.0889 1.0889 0.8316 0.8316 0.5935 0.5935 0.6898 0.6898 0.6223
0.6223 0.6192 0.6192 0.4975 0.4975 0.1203 0.3846 0.3521 0.3160 0.3160
0.3253 0.3076 0.2973 0.2795 0.2623 0.2067 0.1978 0.2438 0.2450 0.2484
0.1826 0.1719 0.1664 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70266004
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403543.10806472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58687925
PAW double counting = 62802.09598280 -61180.68908023
entropy T*S EENTRO = -0.00123015
eigenvalues EBANDS = -2539.62543098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05672950 eV
energy without entropy = -413.05549935 energy(sigma->0) = -413.05631945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.3688921E-01 (-0.4283802E-04)
number of electron 674.0000011 magnetization -0.0558822
augmentation part 200.2730399 magnetization -0.0258093
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.108748 electrons x Angstroem
Tr[quadrupol] -14373.021505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -3.513381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73124E-02 rms(broyden)= 0.73116E-02
rms(prec ) = 0.81334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
23.3130 10.8709 2.9097 2.2960 2.2960 1.7823 1.7823 1.3751 1.3751 1.2792
1.2792 1.0427 0.6970 0.6970 0.7897 0.7897 0.6253 0.6253 0.6114 0.6114
0.5316 0.3805 0.3535 0.3428 0.1588 0.1588 0.1668 0.1721 0.1825 0.1987
0.2064 0.3221 0.3077 0.2957 0.2891 0.2765 0.2621 0.2427 0.2460 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.13858738
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403546.89017308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56987158
PAW double counting = 62801.12032522 -61179.70796114
entropy T*S EENTRO = -0.00127980
eigenvalues EBANDS = -2535.30454336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09361871 eV
energy without entropy = -413.09233890 energy(sigma->0) = -413.09319211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.1376915E-01 (-0.2276909E-04)
number of electron 674.0000011 magnetization -0.0291462
augmentation part 200.2699278 magnetization -0.0038695
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.126184 electrons x Angstroem
Tr[quadrupol] -14373.174078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction -4.076691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66932E-02 rms(broyden)= 0.66924E-02
rms(prec ) = 0.81492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
23.2585 11.3560 3.1990 1.7883 1.7883 2.3029 2.3029 1.4206 1.4206 1.5390
1.1987 1.1987 0.8657 0.6855 0.6855 0.7505 0.7505 0.6336 0.6336 0.5582
0.5582 0.3924 0.3597 0.3477 0.3477 0.1603 0.1603 0.1669 0.1726 0.1826
0.1992 0.2063 0.3175 0.2989 0.2943 0.2873 0.2757 0.2618 0.2429 0.2456
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57515738
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403551.18695033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57266647
PAW double counting = 62798.56437265 -61177.13407003
entropy T*S EENTRO = -0.00129199
eigenvalues EBANDS = -2530.47882650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10738786 eV
energy without entropy = -413.10609587 energy(sigma->0) = -413.10695720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9637
total energy-change (2. order) :-0.1055059E-01 (-0.1206107E-04)
number of electron 674.0000011 magnetization -0.0058570
augmentation part 200.2689259 magnetization 0.0099512
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.135158 electrons x Angstroem
Tr[quadrupol] -14372.978858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -9.608983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45649E-02 rms(broyden)= 0.45645E-02
rms(prec ) = 0.57990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
23.2006 11.6907 3.5569 2.4642 1.7735 1.7735 2.1275 1.5820 1.5820 1.4265
1.4265 1.0363 1.0363 0.6947 0.6947 0.7460 0.7460 0.6428 0.6428 0.5817
0.5817 0.5533 0.3879 0.3547 0.3421 0.1598 0.1598 0.3325 0.1669 0.1725
0.1826 0.1989 0.2062 0.3148 0.2978 0.2863 0.2863 0.2737 0.2618 0.2429
0.2453 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.04279677
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403553.47779512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57016836
PAW double counting = 62798.29620498 -61176.86860240
entropy T*S EENTRO = -0.00133516
eigenvalues EBANDS = -2522.66093038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11793845 eV
energy without entropy = -413.11660329 energy(sigma->0) = -413.11749340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8584
total energy-change (2. order) :-0.3171655E-02 (-0.5745242E-05)
number of electron 674.0000011 magnetization 0.0009795
augmentation part 200.2685756 magnetization 0.0097753
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.142289 electrons x Angstroem
Tr[quadrupol] -14372.887841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction -12.663187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48126E-02 rms(broyden)= 0.48124E-02
rms(prec ) = 0.66866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
23.2131 11.9166 3.9732 1.7823 1.7823 2.3471 2.3471 1.7839 1.7839 1.3874
1.3874 1.0750 1.0750 0.6914 0.6914 0.7724 0.7724 0.6949 0.6263 0.6263
0.5715 0.5715 0.3959 0.3561 0.3473 0.3473 0.1604 0.1604 0.1669 0.1725
0.1825 0.1990 0.2062 0.3214 0.3003 0.3003 0.2800 0.2800 0.2673 0.2630
0.2428 0.2452 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.98853579
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403554.80893050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57091657
PAW double counting = 62797.82124068 -61176.39208178
entropy T*S EENTRO = -0.00134219
eigenvalues EBANDS = -2518.28100317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12111010 eV
energy without entropy = -413.11976791 energy(sigma->0) = -413.12066270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8185
total energy-change (2. order) :-0.2439141E-02 (-0.4396100E-05)
number of electron 674.0000011 magnetization -0.0126281
augmentation part 200.2685482 magnetization -0.0081577
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.149226 electrons x Angstroem
Tr[quadrupol] -14372.870294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction -14.616203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32687E-02 rms(broyden)= 0.32685E-02
rms(prec ) = 0.46339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
23.3098 12.0182 4.4310 2.3788 2.3788 1.7831 1.7831 1.9069 1.9069 1.4089
1.4089 1.0875 1.0875 0.6960 0.6960 0.7743 0.7743 0.7721 0.6229 0.6229
0.5712 0.5712 0.5420 0.3910 0.3543 0.3474 0.3447 0.1598 0.1598 0.1669
0.1722 0.1823 0.1988 0.2064 0.3188 0.2983 0.2983 0.2786 0.2786 0.2619
0.2619 0.2429 0.2449 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.03546027
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403556.30016562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57191231
PAW double counting = 62797.02134632 -61175.58882370
entropy T*S EENTRO = -0.00134793
eigenvalues EBANDS = -2514.84348540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12354924 eV
energy without entropy = -413.12220131 energy(sigma->0) = -413.12309993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7081
total energy-change (2. order) :-0.1182758E-02 (-0.1758440E-05)
number of electron 674.0000011 magnetization -0.0020683
augmentation part 200.2686621 magnetization 0.0033670
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.152976 electrons x Angstroem
Tr[quadrupol] -14372.887636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000685 eV
added-field ion interaction -15.439948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18135E-02 rms(broyden)= 0.18131E-02
rms(prec ) = 0.20545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
17.3797 10.6781 4.5427 2.6256 1.7523 1.7523 2.0483 2.0483 1.3053 1.3053
1.2808 0.6848 0.6848 0.8220 0.8220 0.8068 0.6228 0.5546 0.5546 0.0988
0.4512 0.4059 0.3849 0.1661 0.1673 0.1720 0.1822 0.1980 0.3531 0.3437
0.3319 0.3120 0.2986 0.2948 0.2768 0.2526 0.2526 0.2429 0.2447 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.21168195
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403557.31478460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57249355
PAW double counting = 62796.51063238 -61175.07689619
entropy T*S EENTRO = -0.00134354
eigenvalues EBANDS = -2513.00807005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12473200 eV
energy without entropy = -413.12338847 energy(sigma->0) = -413.12428416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6689
total energy-change (2. order) :-0.9328399E-04 (-0.1173663E-05)
number of electron 674.0000011 magnetization -0.0090640
augmentation part 200.2689252 magnetization -0.0062710
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.155500 electrons x Angstroem
Tr[quadrupol] -14372.929604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000707 eV
added-field ion interaction -15.694735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19020E-02 rms(broyden)= 0.19016E-02
rms(prec ) = 0.23561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
17.4946 11.4943 4.5960 2.6262 1.7405 1.7405 2.0744 2.0744 1.3251 1.3251
1.3255 0.9121 0.6789 0.6789 0.7830 0.7830 0.7123 0.5962 0.5962 0.0835
0.5107 0.4218 0.3885 0.1661 0.1670 0.1716 0.1824 0.1980 0.3581 0.3471
0.3402 0.3109 0.3109 0.2986 0.2873 0.2754 0.2509 0.2509 0.2416 0.2445
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.95687215
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403558.31441653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57447457
PAW double counting = 62796.37121453 -61174.93738176
entropy T*S EENTRO = -0.00131713
eigenvalues EBANDS = -2511.75582561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12482529 eV
energy without entropy = -413.12350816 energy(sigma->0) = -413.12438624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6698
total energy-change (2. order) :-0.6554087E-03 (-0.7576047E-06)
number of electron 674.0000011 magnetization -0.0067673
augmentation part 200.2690828 magnetization -0.0034936
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.157160 electrons x Angstroem
Tr[quadrupol] -14372.958577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000723 eV
added-field ion interaction -15.393319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10741E-02 rms(broyden)= 0.10736E-02
rms(prec ) = 0.11565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
17.5392 11.5672 4.9322 2.6676 2.1009 2.1009 1.7606 1.7606 1.3688 1.3688
1.3909 1.2586 0.8253 0.8253 0.6655 0.6655 0.7352 0.6338 0.5575 0.5575
0.0774 0.5016 0.3881 0.1658 0.1669 0.1717 0.1824 0.3722 0.1977 0.3537
0.3476 0.3211 0.3126 0.2999 0.2944 0.2779 0.2719 0.2393 0.2506 0.2493
0.2443 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.25827347
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403558.57978881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57388553
PAW double counting = 62796.33684146 -61174.90357217
entropy T*S EENTRO = -0.00133715
eigenvalues EBANDS = -2511.79133751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12548070 eV
energy without entropy = -413.12414355 energy(sigma->0) = -413.12503498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5391
total energy-change (2. order) :-0.2520393E-03 (-0.2923840E-06)
number of electron 674.0000011 magnetization -0.0031022
augmentation part 200.2690829 magnetization -0.0004327
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.158614 electrons x Angstroem
Tr[quadrupol] -14373.000190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction -15.062517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76303E-03 rms(broyden)= 0.76239E-03
rms(prec ) = 0.83484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
17.5567 11.5927 5.2319 2.7069 2.2244 2.2244 1.7198 1.7198 1.3987 1.3987
1.5117 1.3038 0.8266 0.8266 0.6674 0.6674 0.7086 0.7086 0.5655 0.5655
0.0700 0.5127 0.4916 0.3872 0.3719 0.1658 0.1669 0.1718 0.1824 0.1977
0.3548 0.3419 0.3250 0.3115 0.2991 0.2951 0.2769 0.2672 0.2371 0.2504
0.2483 0.2443 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.58906129
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.05078362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57430033
PAW double counting = 62796.30795443 -61174.87534713
entropy T*S EENTRO = -0.00133628
eigenvalues EBANDS = -2511.65113625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12573273 eV
energy without entropy = -413.12439646 energy(sigma->0) = -413.12528731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) :-0.2295614E-03 (-0.3949045E-06)
number of electron 674.0000011 magnetization -0.0036665
augmentation part 200.2689940 magnetization -0.0018631
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.156071 electrons x Angstroem
Tr[quadrupol] -14373.466047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000713 eV
added-field ion interaction -5.973555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28174E-02 rms(broyden)= 0.28171E-02
rms(prec ) = 0.42093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
17.7423 11.6971 5.2465 2.7025 2.2232 2.2232 1.7131 1.7131 1.6913 1.4412
1.4412 1.2927 0.9988 0.7918 0.7918 0.6480 0.6480 0.6959 0.0475 0.5965
0.5965 0.5757 0.5125 0.4674 0.3890 0.1662 0.1667 0.1716 0.1826 0.1977
0.3669 0.3550 0.3269 0.3269 0.2247 0.3100 0.2993 0.2939 0.2768 0.2657
0.2511 0.2460 0.2445 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67804722
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.41217901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57478599
PAW double counting = 62796.37123359 -61174.93923463
entropy T*S EENTRO = -0.00132777
eigenvalues EBANDS = -2520.37884218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12596230 eV
energy without entropy = -413.12463453 energy(sigma->0) = -413.12551971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3506
total energy-change (2. order) :-0.5847675E-04 (-0.5538893E-07)
number of electron 674.0000011 magnetization -0.0091641
augmentation part 200.2689642 magnetization -0.0073735
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.155057 electrons x Angstroem
Tr[quadrupol] -14373.676767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction -1.771080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22255E-02 rms(broyden)= 0.22252E-02
rms(prec ) = 0.33531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
12.1215 9.9491 5.4164 2.5164 2.5164 1.7135 1.7135 1.8781 1.3622 1.3622
1.4027 0.9315 0.7594 0.7594 0.7347 0.5786 0.5786 0.6110 0.0450 0.5503
0.5158 0.4261 0.3919 0.1715 0.1661 0.1667 0.1824 0.3675 0.3389 0.3231
0.3087 0.3163 0.2926 0.2770 0.2281 0.2332 0.2574 0.2489 0.2447 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88053175
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.40345521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57465707
PAW double counting = 62796.41869265 -61174.98673149
entropy T*S EENTRO = -0.00132976
eigenvalues EBANDS = -2524.58994029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12602077 eV
energy without entropy = -413.12469102 energy(sigma->0) = -413.12557752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5806
total energy-change (2. order) :-0.1401125E-03 (-0.2659288E-06)
number of electron 674.0000011 magnetization -0.0052635
augmentation part 200.2689165 magnetization -0.0024713
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.156267 electrons x Angstroem
Tr[quadrupol] -14373.773921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction 0.080059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89336E-03 rms(broyden)= 0.89252E-03
rms(prec ) = 0.10634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
12.1657 9.9435 5.5049 2.7390 2.7390 1.6985 1.6985 1.9915 1.4346 1.4346
1.1106 1.0300 0.7584 0.7584 0.7758 0.0253 0.5645 0.5645 0.6425 0.5461
0.5461 0.4265 0.3939 0.1661 0.1667 0.1715 0.1825 0.3677 0.3382 0.3328
0.3328 0.3114 0.3046 0.2926 0.2770 0.2234 0.2327 0.2562 0.2488 0.2447
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73165911
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.45390793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57448641
PAW double counting = 62796.38691877 -61174.95528048
entropy T*S EENTRO = -0.00133560
eigenvalues EBANDS = -2526.39025566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12616089 eV
energy without entropy = -413.12482528 energy(sigma->0) = -413.12571568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5326
total energy-change (2. order) :-0.1775398E-03 (-0.1798041E-06)
number of electron 674.0000011 magnetization -0.0041062
augmentation part 200.2687974 magnetization -0.0023742
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.157443 electrons x Angstroem
Tr[quadrupol] -14373.831631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction 1.020161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14966E-02 rms(broyden)= 0.14962E-02
rms(prec ) = 0.21506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
12.1645 10.0671 5.6262 2.7867 2.7867 2.1348 1.6867 1.6867 1.5104 1.5104
1.0291 1.0291 0.8860 0.7782 0.7782 0.5500 0.5500 0.6255 0.6255 0.6036
0.0205 0.4998 0.4309 0.3942 0.3664 0.1661 0.1667 0.1716 0.1822 0.3395
0.3284 0.2255 0.2255 0.3087 0.3078 0.2936 0.2815 0.2741 0.2481 0.2481
0.2447 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67175043
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.64054181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57468103
PAW double counting = 62796.43613152 -61175.00464939
entropy T*S EENTRO = -0.00134014
eigenvalues EBANDS = -2527.14392457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12633843 eV
energy without entropy = -413.12499829 energy(sigma->0) = -413.12589171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1252470E-03 (-0.5338473E-07)
number of electron 674.0000011 magnetization -0.0031334
augmentation part 200.2687595 magnetization -0.0017188
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.158174 electrons x Angstroem
Tr[quadrupol] -14373.839297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction 1.024897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13056E-02 rms(broyden)= 0.13052E-02
rms(prec ) = 0.19073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
12.2030 10.2518 5.7535 2.8907 2.8907 2.2087 1.6630 1.6630 1.5330 1.5330
1.1649 0.9473 0.9473 0.8048 0.8048 0.7082 0.7082 0.0209 0.5501 0.5501
0.5891 0.5522 0.4309 0.3961 0.3838 0.1661 0.1667 0.1716 0.1822 0.3667
0.3397 0.3286 0.2165 0.2259 0.3071 0.3089 0.2935 0.2802 0.2741 0.2491
0.2477 0.2446 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67647926
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.77665250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57479421
PAW double counting = 62796.47376888 -61175.04283115
entropy T*S EENTRO = -0.00133934
eigenvalues EBANDS = -2527.01223753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12646367 eV
energy without entropy = -413.12512433 energy(sigma->0) = -413.12601722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2764
total energy-change (2. order) :-0.6167094E-04 (-0.2250448E-07)
number of electron 674.0000011 magnetization -0.0025189
augmentation part 200.2687882 magnetization -0.0013368
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.158363 electrons x Angstroem
Tr[quadrupol] -14373.844654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000734 eV
added-field ion interaction 1.026123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43398E-03 rms(broyden)= 0.43283E-03
rms(prec ) = 0.59586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
12.1979 9.9321 6.0692 2.9669 2.9669 2.4188 1.6609 1.6609 1.5727 1.5727
1.3278 0.9756 0.9756 0.8672 0.7638 0.7638 0.0199 0.6600 0.6600 0.5639
0.5639 0.6024 0.5422 0.4307 0.3959 0.1662 0.1667 0.1716 0.1822 0.3676
0.2098 0.3344 0.3344 0.3267 0.2252 0.3088 0.3002 0.2936 0.2796 0.2730
0.2491 0.2446 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67770411
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.86041421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57485323
PAW double counting = 62796.45767536 -61175.02694751
entropy T*S EENTRO = -0.00133626
eigenvalues EBANDS = -2526.92961456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12652534 eV
energy without entropy = -413.12518909 energy(sigma->0) = -413.12607992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3319
total energy-change (2. order) :-0.8092427E-04 (-0.4754535E-07)
number of electron 674.0000011 magnetization 0.0001089
augmentation part 200.2688159 magnetization 0.0011255
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.159236 electrons x Angstroem
Tr[quadrupol] -14373.851771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000742 eV
added-field ion interaction 1.031780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47181E-03 rms(broyden)= 0.47080E-03
rms(prec ) = 0.67729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
11.6496 7.5962 7.5962 3.0271 2.2590 1.8889 1.6821 1.6821 1.2262 1.2262
0.9265 0.9265 0.7456 0.7456 0.8789 0.7034 0.7034 0.0189 0.6402 0.5500
0.5500 0.4298 0.3982 0.1667 0.1715 0.1818 0.3644 0.3553 0.3331 0.2211
0.3089 0.3078 0.2853 0.2853 0.2806 0.2307 0.2367 0.2539 0.2451 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68335263
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403559.95931804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57482727
PAW double counting = 62796.40853879 -61174.97799618
entropy T*S EENTRO = -0.00133521
eigenvalues EBANDS = -2526.83623002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12660627 eV
energy without entropy = -413.12527106 energy(sigma->0) = -413.12616120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.5286502E-04 (-0.9206376E-07)
number of electron 674.0000011 magnetization -0.0025354
augmentation part 200.2687963 magnetization -0.0022525
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.160087 electrons x Angstroem
Tr[quadrupol] -14373.834418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000750 eV
added-field ion interaction 0.559654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47258E-03 rms(broyden)= 0.47158E-03
rms(prec ) = 0.70444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
11.9981 7.9702 7.9702 3.5975 2.4631 1.8178 1.8178 1.6593 1.2693 1.2693
0.8663 0.8663 0.8304 0.8304 0.8851 0.7183 0.7183 0.0189 0.6508 0.5776
0.5776 0.4274 0.4055 0.1667 0.1714 0.1818 0.3627 0.3627 0.3647 0.3324
0.3072 0.3072 0.2200 0.2296 0.2362 0.2454 0.2485 0.2485 0.2916 0.2773
0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21121844
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403560.07245338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57497248
PAW double counting = 62796.39431393 -61174.96368495
entropy T*S EENTRO = -0.00133638
eigenvalues EBANDS = -2526.25124377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12665913 eV
energy without entropy = -413.12532275 energy(sigma->0) = -413.12621367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3109
total energy-change (2. order) :-0.4427695E-04 (-0.3240564E-07)
number of electron 674.0000011 magnetization -0.0016345
augmentation part 200.2688328 magnetization -0.0008776
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.160555 electrons x Angstroem
Tr[quadrupol] -14373.813339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000754 eV
added-field ion interaction 0.082256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36819E-03 rms(broyden)= 0.36690E-03
rms(prec ) = 0.52446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
12.0137 8.1655 8.1655 3.6588 2.4647 1.9008 1.9008 1.4502 1.3243 1.3243
0.8917 0.8917 0.8273 0.8273 0.8869 0.7453 0.7453 0.0196 0.6896 0.6175
0.6175 0.4265 0.4265 0.3800 0.3800 0.1667 0.1715 0.1814 0.3648 0.2068
0.3435 0.2246 0.2297 0.2445 0.2463 0.2500 0.3239 0.3125 0.2773 0.2922
0.2922 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73381609
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403560.09800716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57479146
PAW double counting = 62796.34947772 -61174.91874424
entropy T*S EENTRO = -0.00133610
eigenvalues EBANDS = -2525.74825568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12670341 eV
energy without entropy = -413.12536731 energy(sigma->0) = -413.12625804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2599
total energy-change (2. order) :-0.9762647E-05 (-0.1213208E-07)
number of electron 674.0000011 magnetization -0.0016345
augmentation part 200.2688328 magnetization -0.0008776
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.160704 electrons x Angstroem
Tr[quadrupol] -14373.789941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000756 eV
added-field ion interaction -0.397146 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25441342
Ewald energy TEWEN = 353640.03092118
-Hartree energ DENC = -403560.10602513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57478244
PAW double counting = 62796.34244151 -61174.91154370
entropy T*S EENTRO = -0.00133542
eigenvalues EBANDS = -2525.26100078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12671317 eV
energy without entropy = -413.12537776 energy(sigma->0) = -413.12626803
--------------------------------------------------------------------------------------------------------
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 -73.8420 2 -73.8303 3 -73.8372 4 -73.8470 5 -73.8414
6 -73.8452 7 -73.8417 8 -73.8439 9 -73.8517 10 -73.8326
11 -73.8411 12 -73.8306 13 -73.8467 14 -73.8411 15 -73.8470
16 -73.8365 17 -74.3543 18 -74.3692 19 -74.3462 20 -74.3563
21 -74.3509 22 -74.3637 23 -74.3532 24 -74.3716 25 -74.3555
26 -74.3526 27 -74.3600 28 -74.3533 29 -74.3679 30 -74.3610
31 -74.3624 32 -74.3638 33 -74.3710 34 -74.3522 35 -74.3815
36 -74.3575 37 -74.3532 38 -74.3454 39 -74.3559 40 -74.3580
41 -74.3576 42 -74.3564 43 -74.3616 44 -74.3535 45 -74.3501
46 -74.3582 47 -74.3848 48 -74.3479 49 -73.8497 50 -73.8312
51 -73.8746 52 -73.8521 53 -73.9062 54 -73.8142 55 -73.8587
56 -73.8472 57 -73.8454 58 -73.8434 59 -73.8412 60 -73.8618
61 -73.8492 62 -73.8818 63 -73.8189 64 -73.8429 65 -38.7730
66 -40.5005 67 -40.0183 68 -40.4892 69 -74.9379 70 -76.2701
71 -77.6758 72 -77.0015 73 -95.1661
E-fermi : -0.1910 XC(G=0): -5.1301 alpha+bet : -5.3844
Fermi energy: -0.1909937126
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8461 1.00000
2 -22.5794 1.00000
3 -21.0299 1.00000
4 -19.1804 1.00000
5 -11.2646 1.00000
6 -9.7895 1.00000
7 -9.5085 1.00000
8 -9.1939 1.00000
9 -8.4294 1.00000
10 -7.9522 1.00000
11 -7.9506 1.00000
12 -7.9498 1.00000
13 -7.9472 1.00000
14 -7.9456 1.00000
15 -7.9397 1.00000
16 -7.8284 1.00000
17 -7.5898 1.00000
18 -7.3138 1.00000
19 -7.2650 1.00000
20 -7.0197 1.00000
21 -7.0175 1.00000
22 -7.0145 1.00000
23 -6.8790 1.00000
24 -6.8758 1.00000
25 -6.8747 1.00000
26 -6.8684 1.00000
27 -6.8628 1.00000
28 -6.8587 1.00000
29 -6.8570 1.00000
30 -6.8555 1.00000
31 -6.8537 1.00000
32 -6.4145 1.00000
33 -6.4136 1.00000
34 -6.4115 1.00000
35 -6.1352 1.00000
36 -6.1295 1.00000
37 -6.1139 1.00000
38 -6.1133 1.00000
39 -6.1105 1.00000
40 -6.1097 1.00000
41 -6.1065 1.00000
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44 -6.1010 1.00000
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48 -6.0902 1.00000
49 -6.0891 1.00000
50 -6.0258 1.00000
51 -6.0116 1.00000
52 -6.0066 1.00000
53 -5.9725 1.00000
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55 -5.9454 1.00000
56 -5.9438 1.00000
57 -5.9410 1.00000
58 -5.9391 1.00000
59 -5.9350 1.00000
60 -5.7798 1.00000
61 -5.7552 1.00000
62 -5.7505 1.00000
63 -5.7493 1.00000
64 -5.7425 1.00000
65 -5.7387 1.00000
66 -5.6294 1.00000
67 -5.6258 1.00000
68 -5.6214 1.00000
69 -5.6205 1.00000
70 -5.6172 1.00000
71 -5.6158 1.00000
72 -5.3039 1.00000
73 -5.2790 1.00000
74 -5.2760 1.00000
75 -5.2743 1.00000
76 -5.2729 1.00000
77 -5.2707 1.00000
78 -5.2291 1.00000
79 -5.1923 1.00000
80 -5.1806 1.00000
81 -5.1332 1.00000
82 -5.1261 1.00000
83 -5.1214 1.00000
84 -5.1134 1.00000
85 -5.1104 1.00000
86 -5.1073 1.00000
87 -5.0837 1.00000
88 -5.0748 1.00000
89 -5.0717 1.00000
90 -5.0684 1.00000
91 -5.0681 1.00000
92 -5.0674 1.00000
93 -5.0032 1.00000
94 -4.8417 1.00000
95 -4.7484 1.00000
96 -4.6798 1.00000
97 -4.6731 1.00000
98 -4.6620 1.00000
99 -4.6574 1.00000
100 -4.6524 1.00000
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102 -4.6126 1.00000
103 -4.6090 1.00000
104 -4.6057 1.00000
105 -4.6030 1.00000
106 -4.6012 1.00000
107 -4.5994 1.00000
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109 -4.5956 1.00000
110 -4.5942 1.00000
111 -4.5908 1.00000
112 -4.5730 1.00000
113 -4.5564 1.00000
114 -4.4734 1.00000
115 -4.4693 1.00000
116 -4.4681 1.00000
117 -4.4663 1.00000
118 -4.4634 1.00000
119 -4.4609 1.00000
120 -4.2037 1.00000
121 -4.1852 1.00000
122 -4.1816 1.00000
123 -4.1790 1.00000
124 -4.1718 1.00000
125 -4.1696 1.00000
126 -4.1614 1.00000
127 -4.1573 1.00000
128 -4.1545 1.00000
129 -4.0961 1.00000
130 -4.0936 1.00000
131 -4.0829 1.00000
132 -4.0507 1.00000
133 -4.0332 1.00000
134 -4.0292 1.00000
135 -4.0179 1.00000
136 -4.0157 1.00000
137 -4.0102 1.00000
138 -4.0090 1.00000
139 -3.8837 1.00000
140 -3.8778 1.00000
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160 -3.3927 1.00000
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165 -3.3775 1.00000
166 -3.3139 1.00000
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174 -3.2297 1.00000
175 -3.2124 1.00000
176 -3.2073 1.00000
177 -3.1976 1.00000
178 -3.1974 1.00000
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184 -3.1806 1.00000
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186 -3.1763 1.00000
187 -3.1732 1.00000
188 -3.1691 1.00000
189 -3.1657 1.00000
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198 -3.0414 1.00000
199 -3.0283 1.00000
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201 -2.9933 1.00000
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204 -2.9729 1.00000
205 -2.9642 1.00000
206 -2.9320 1.00000
207 -2.9109 1.00000
208 -2.8947 1.00000
209 -2.8856 1.00000
210 -2.8831 1.00000
211 -2.8663 1.00000
212 -2.8568 1.00000
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214 -2.8446 1.00000
215 -2.7040 1.00000
216 -2.5602 1.00000
217 -2.4885 1.00000
218 -2.4860 1.00000
219 -2.4769 1.00000
220 -2.4746 1.00000
221 -2.4717 1.00000
222 -2.4679 1.00000
223 -2.4260 1.00000
224 -2.4217 1.00000
225 -2.4175 1.00000
226 -2.4155 1.00000
227 -2.4140 1.00000
228 -2.4063 1.00000
229 -2.3624 1.00000
230 -2.3556 1.00000
231 -2.3500 1.00000
232 -2.3007 1.00000
233 -2.2946 1.00000
234 -2.2722 1.00000
235 -2.2165 1.00000
236 -2.2119 1.00000
237 -2.2096 1.00000
238 -2.2051 1.00000
239 -2.2038 1.00000
240 -2.1974 1.00000
241 -2.1715 1.00000
242 -2.1242 1.00000
243 -2.1202 1.00000
244 -2.1124 1.00000
245 -2.0911 1.00000
246 -2.0478 1.00000
247 -2.0212 1.00000
248 -1.8429 1.00000
249 -1.8310 1.00000
250 -1.8215 1.00000
251 -1.8191 1.00000
252 -1.8177 1.00000
253 -1.8127 1.00000
254 -1.7793 1.00000
255 -1.7585 1.00000
256 -1.7524 1.00000
257 -1.7427 1.00000
258 -1.7383 1.00000
259 -1.7347 1.00000
260 -1.7315 1.00000
261 -1.7293 1.00000
262 -1.7090 1.00000
263 -1.7035 1.00000
264 -1.7007 1.00000
265 -1.6972 1.00000
266 -1.6956 1.00000
267 -1.6916 1.00000
268 -1.5728 1.00000
269 -1.5375 1.00000
270 -1.5285 1.00000
271 -1.5245 1.00000
272 -1.5167 1.00000
273 -1.5156 1.00000
274 -1.5134 1.00000
275 -1.4598 1.00000
276 -1.4560 1.00000
277 -1.4553 1.00000
278 -1.4490 1.00000
279 -1.4329 1.00000
280 -1.4122 1.00000
281 -1.4040 1.00000
282 -1.4031 1.00000
283 -1.3975 1.00000
284 -1.3845 1.00000
285 -1.3767 1.00000
286 -1.3686 1.00000
287 -1.3525 1.00000
288 -1.2660 1.00000
289 -1.2547 1.00000
290 -1.2515 1.00000
291 -1.2464 1.00000
292 -1.2387 1.00000
293 -1.2346 1.00000
294 -1.2273 1.00000
295 -1.1349 1.00000
296 -1.1314 1.00000
297 -1.1286 1.00000
298 -0.9557 1.00000
299 -0.9477 1.00000
300 -0.9220 1.00000
301 -0.7315 1.00000
302 -0.7261 1.00000
303 -0.7236 1.00000
304 -0.7226 1.00000
305 -0.7189 1.00000
306 -0.7179 1.00000
307 -0.6589 1.00000
308 -0.6553 1.00000
309 -0.5777 1.00000
310 -0.5300 1.00000
311 -0.5272 1.00000
312 -0.5256 1.00000
313 -0.5203 1.00000
314 -0.5079 1.00000
315 -0.4734 1.00000
316 -0.4118 1.00000
317 -0.3990 1.00000
318 -0.3754 1.00000
319 -0.3240 1.00055
320 -0.3217 1.00068
321 -0.3201 1.00079
322 -0.2180 0.89154
323 -0.2038 0.70923
324 -0.1611 0.08052
325 -0.1597 0.06911
326 -0.1565 0.04362
327 -0.1527 0.01925
328 -0.1487 -0.00079
329 -0.1481 -0.00329
330 -0.1454 -0.01335
331 -0.1437 -0.01849
332 -0.1428 -0.02101
333 -0.1344 -0.03392
334 -0.1321 -0.03510
335 -0.1265 -0.03485
336 -0.0894 -0.00720
337 -0.0885 -0.00679
338 -0.0848 -0.00524
339 0.0451 -0.00000
340 0.0704 -0.00000
341 0.0751 -0.00000
342 0.0795 -0.00000
343 0.0885 -0.00000
344 0.0888 -0.00000
345 0.0917 -0.00000
346 0.1034 -0.00000
347 0.1065 -0.00000
348 0.1099 -0.00000
349 0.1125 -0.00000
350 0.1147 -0.00000
351 0.1184 -0.00000
352 0.1212 -0.00000
353 0.1918 -0.00000
354 0.3937 -0.00000
355 0.3966 -0.00000
356 0.3979 -0.00000
357 0.4221 -0.00000
358 0.4227 -0.00000
359 0.4242 -0.00000
360 0.4691 -0.00000
361 0.7415 -0.00000
362 0.7646 -0.00000
363 0.7973 -0.00000
364 1.5315 0.00000
365 1.8760 0.00000
366 1.8780 0.00000
367 1.8793 0.00000
368 1.8801 0.00000
369 1.8815 0.00000
370 1.8845 0.00000
371 2.0831 0.00000
372 2.1756 0.00000
373 2.1849 0.00000
374 2.1888 0.00000
375 2.2003 0.00000
376 2.2095 0.00000
377 2.2188 0.00000
378 2.2431 0.00000
379 2.3230 0.00000
380 2.4020 0.00000
381 2.4071 0.00000
382 2.4174 0.00000
383 2.4206 0.00000
384 2.4319 0.00000
385 2.4701 0.00000
386 2.5429 0.00000
387 2.5507 0.00000
388 2.5585 0.00000
389 2.8823 0.00000
390 2.8891 0.00000
391 2.9003 0.00000
392 3.2555 0.00000
393 3.5169 0.00000
394 3.5252 0.00000
395 3.5371 0.00000
396 3.5575 0.00000
397 3.5915 0.00000
398 3.7212 0.00000
399 4.4562 0.00000
400 4.4821 0.00000
401 4.5080 0.00000
402 4.5546 0.00000
403 4.5928 0.00000
404 4.7032 0.00000
405 4.7577 0.00000
406 5.2042 0.00000
407 5.3102 0.00000
408 5.3478 0.00000
409 5.3901 0.00000
410 5.4161 0.00000
411 5.4216 0.00000
412 5.4342 0.00000
413 5.4558 0.00000
414 5.6404 0.00000
415 5.8170 0.00000
416 5.8291 0.00000
417 5.8613 0.00000
418 5.8831 0.00000
419 5.9426 0.00000
420 5.9611 0.00000
421 5.9910 0.00000
422 6.1179 0.00000
423 6.1925 0.00000
424 6.2444 0.00000
425 6.3534 0.00000
426 6.3954 0.00000
427 6.4204 0.00000
428 6.4326 0.00000
429 6.4363 0.00000
430 6.5733 0.00000
431 6.6861 0.00000
432 6.7184 0.00000
433 6.7761 0.00000
434 6.7832 0.00000
435 6.8090 0.00000
436 6.8714 0.00000
437 7.0132 0.00000
438 7.1376 0.00000
439 7.1957 0.00000
440 7.2079 0.00000
441 7.2295 0.00000
442 7.2332 0.00000
443 7.2611 0.00000
444 7.3003 0.00000
445 7.3559 0.00000
446 7.3981 0.00000
447 7.4264 0.00000
448 7.4838 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.8460 1.00000
2 -22.5793 1.00000
3 -21.0298 1.00000
4 -19.1803 1.00000
5 -11.2645 1.00000
6 -9.5549 1.00000
7 -9.4995 1.00000
8 -9.1940 1.00000
9 -8.8632 1.00000
10 -8.2535 1.00000
11 -8.2524 1.00000
12 -8.1909 1.00000
13 -7.8331 1.00000
14 -7.5900 1.00000
15 -7.5455 1.00000
16 -7.3638 1.00000
17 -7.3609 1.00000
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20 -7.0359 1.00000
21 -7.0274 1.00000
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24 -6.8480 1.00000
25 -6.8449 1.00000
26 -6.7914 1.00000
27 -6.6899 1.00000
28 -6.6890 1.00000
29 -6.6532 1.00000
30 -6.6232 1.00000
31 -6.6210 1.00000
32 -6.5231 1.00000
33 -6.5195 1.00000
34 -6.4901 1.00000
35 -6.4085 1.00000
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38 -6.3004 1.00000
39 -6.2896 1.00000
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50 -5.9764 1.00000
51 -5.9739 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) -37.75379
E6 (eV) : -19.9710
E8 (eV) : -17.7828
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389185.43727388426.72996************ -484.56996 -199.04446 -26.00106
Hartree399410.67799398877.27832************ -285.03432 -190.34603 31.67895
E(xc) -2991.86328 -2992.39957 -3010.20374 -0.69208 -0.16246 -0.19970
Local ************************806536.70671 741.91126 393.67367 -18.82209
n-local 309.02916 302.10924 237.94822 -1.45665 3.78330 0.82156
augment 3336.82644 3338.49486 3450.48654 0.72375 -1.37506 -0.05117
Kinetic 9867.35589 9877.63690 10160.19275 24.59314 -6.13296 10.43192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70566 -39.63319 -26.52417 0.01899 0.01442 0.02248
-------------------------------------------------------------------------------------
Total -54.78303 -60.42340 2.02655 -4.50587 0.41042 -2.11911
in kB -28.38073 -31.30277 1.04987 -2.33430 0.21262 -1.09782
external pressure = -19.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.199E+01 -.114E+01 -.786E+03 0.197E+01 0.116E+01 0.786E+03 0.270E-01 -.202E-01 0.370E+00 0.924E-03 -.127E-03 -.105E-01
0.408E+01 -.185E+02 -.775E+03 -.409E+01 0.184E+02 0.775E+03 0.211E-03 0.975E-01 0.180E+00 0.222E-03 0.316E-03 -.107E-01
-.298E+01 0.617E+01 -.783E+03 0.299E+01 -.616E+01 0.783E+03 -.173E-01 -.627E-02 0.356E+00 0.317E-03 -.511E-03 -.113E-01
0.111E+02 0.578E+02 -.243E+04 -.110E+02 -.583E+02 0.243E+04 -.909E-02 0.469E+00 0.131E+01 -.984E-03 -.335E-03 -.381E-02
0.248E+02 0.562E+02 -.261E+04 -.248E+02 -.564E+02 0.260E+04 0.136E-01 0.206E+00 0.940E+00 -.113E-02 -.178E-03 -.401E-02
0.652E+02 0.544E+02 -.250E+04 -.658E+02 -.553E+02 0.250E+04 0.561E+00 0.826E+00 0.214E+01 0.174E-03 -.112E-02 -.426E-02
-.956E+01 0.636E+02 -.258E+04 0.958E+01 -.637E+02 0.258E+04 -.202E-01 0.150E+00 0.812E+00 -.639E-03 -.319E-03 -.357E-02
0.227E+02 -.785E+02 -.246E+04 -.224E+02 0.793E+02 0.245E+04 -.326E+00 -.874E+00 0.236E+01 0.244E-03 0.271E-03 -.399E-02
0.127E+02 -.245E+02 -.262E+04 -.127E+02 0.246E+02 0.262E+04 0.654E-01 -.861E-01 0.871E+00 0.722E-03 0.925E-05 -.377E-02
0.506E+02 -.261E+02 -.257E+04 -.510E+02 0.264E+02 0.257E+04 0.384E+00 -.224E+00 0.121E+01 0.634E-03 -.872E-04 -.396E-02
0.790E+01 0.644E+01 -.264E+04 -.792E+01 -.641E+01 0.264E+04 0.216E-01 -.225E-01 0.953E+00 -.707E-03 0.791E-03 -.379E-02
0.105E+02 0.158E+02 -.264E+04 -.105E+02 -.160E+02 0.264E+04 0.505E-01 0.117E+00 0.947E+00 0.638E-03 -.715E-03 -.410E-02
-.352E+01 0.121E+02 -.262E+04 0.342E+01 -.121E+02 0.261E+04 0.102E+00 0.173E-01 0.964E+00 0.993E-03 -.109E-02 -.371E-02
-.263E+02 0.185E+02 -.263E+04 0.263E+02 -.185E+02 0.263E+04 0.907E-03 0.524E-01 0.910E+00 0.113E-02 -.834E-03 -.368E-02
-.734E+02 0.243E+02 -.252E+04 0.736E+02 -.244E+02 0.252E+04 -.271E+00 0.996E-01 0.638E+00 -.179E-03 -.260E-03 -.338E-02
-.141E+02 -.250E+02 -.263E+04 0.142E+02 0.250E+02 0.263E+04 -.404E-01 -.532E-01 0.979E+00 -.718E-03 0.129E-02 -.388E-02
-.420E+02 -.775E+02 -.246E+04 0.423E+02 0.776E+02 0.246E+04 -.346E+00 -.141E+00 0.853E+00 -.576E-03 0.119E-02 -.370E-02
-.602E+01 -.526E+02 -.262E+04 0.608E+01 0.528E+02 0.262E+04 -.585E-01 -.177E+00 0.984E+00 0.696E-03 0.542E-03 -.387E-02
-.380E+02 -.289E+02 -.261E+04 0.380E+02 0.290E+02 0.261E+04 -.305E-01 -.470E-01 0.985E+00 -.317E-03 0.852E-03 -.346E-02
-.146E+02 0.384E+02 -.247E+03 0.147E+02 -.379E+02 0.247E+03 0.175E+00 0.122E+00 0.177E+01 -.282E-04 -.300E-04 0.214E-03
-.385E+02 -.242E+02 -.223E+03 0.439E+02 0.264E+02 0.209E+03 -.290E+01 -.107E+01 0.965E+01 -.330E-04 0.314E-04 0.162E-03
-.318E+02 0.424E+02 -.315E+03 0.406E+02 -.474E+02 0.319E+03 -.724E+01 0.474E+01 -.332E+01 0.116E-04 -.392E-04 0.179E-03
0.246E+02 -.953E+02 -.333E+03 -.251E+02 0.105E+03 0.337E+03 0.652E+00 -.873E+01 -.317E+01 0.129E-04 0.219E-04 0.188E-03
-.694E+02 -.173E+03 -.170E+04 0.532E+02 0.175E+03 0.172E+04 0.135E+02 -.274E+01 -.224E+02 -.155E-03 0.794E-04 0.105E-02
0.169E+03 -.727E+01 -.181E+04 -.200E+03 -.129E+02 0.178E+04 0.294E+02 0.195E+02 0.243E+02 -.411E-06 -.200E-03 0.931E-03
-.252E+03 0.258E+03 -.162E+04 0.291E+03 -.287E+03 0.161E+04 -.364E+02 0.228E+02 0.455E+01 -.379E-04 -.395E-04 0.131E-02
0.292E+03 -.188E+02 -.167E+04 -.350E+03 0.314E+02 0.167E+04 0.524E+02 -.136E+02 -.239E+01 -.110E-03 -.702E-04 0.138E-02
-.124E+03 -.374E+02 -.177E+04 0.126E+03 0.452E+02 0.179E+04 0.163E+01 -.254E+01 -.147E+02 -.103E-03 -.904E-04 0.152E-02
-----------------------------------------------------------------------------------------------
-.511E+02 -.187E+02 0.517E+01 -.568E-13 -.291E-12 0.175E-10 0.511E+02 0.187E+02 -.469E+01 -.434E-03 -.363E-03 -.469E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00067 6.36634 0.02088 0.004674 -0.002995 -0.002930
9.61747 8.76692 0.01591 0.005755 -0.000704 0.002557
8.23194 6.36727 0.02347 -0.001910 -0.004837 -0.023269
6.84393 8.76707 0.02946 -0.000577 -0.000589 -0.011449
12.38520 3.96476 0.02189 0.005465 -0.001356 -0.008239
11.00284 1.56228 0.03123 -0.001168 0.000089 -0.001279
9.61729 3.96491 0.02539 -0.000240 -0.003616 -0.013544
2.68789 1.56438 0.02009 -0.000829 0.000719 0.002890
15.15904 8.76664 0.03337 0.003535 -0.001106 -0.003210
13.77082 6.36794 0.01792 0.003814 -0.002377 -0.006559
12.38602 8.76619 0.02282 0.003421 0.000072 0.005983
5.45820 6.36720 0.01940 0.000785 -0.006148 -0.013234
8.23017 1.56237 0.02755 -0.000283 0.002511 -0.000718
6.84657 3.96361 0.02250 -0.003927 -0.000075 -0.008446
5.45905 1.56306 0.02585 0.003718 0.001477 -0.007028
4.07219 3.96394 0.01760 0.004575 0.001111 -0.015912
12.38649 7.16125 2.31811 0.000719 -0.002023 0.001672
11.00266 4.75713 2.31990 -0.013377 0.002830 0.003926
9.61789 7.16391 2.31583 -0.008015 0.002888 -0.005638
13.77129 4.75951 2.30614 0.014226 0.005171 0.014609
11.00277 9.56056 2.32332 -0.006335 -0.005198 0.009397
4.07569 2.36036 2.31882 -0.002380 -0.001159 -0.012143
8.23418 9.56499 2.31551 -0.003132 -0.016412 0.021582
12.39065 2.35552 2.32132 0.005884 0.004205 0.000730
8.23166 4.75925 2.31506 -0.003591 0.015670 -0.011196
6.84210 7.16044 2.31669 0.006560 0.003251 0.000752
5.45793 4.75729 2.30709 0.000396 0.013801 0.023540
15.15906 7.15900 2.31883 0.007164 -0.005160 0.006353
9.61844 2.35432 2.32301 0.002371 -0.000304 -0.000039
13.77176 9.55997 2.32775 0.006671 0.001284 -0.000237
6.84528 2.35841 2.32284 -0.006980 -0.005657 -0.007789
16.54592 9.55379 2.33693 0.004241 -0.011559 0.005481
5.46167 3.15048 4.57545 -0.034165 -0.002579 -0.066432
4.06649 5.55055 4.55415 0.017355 0.002761 -0.004598
2.67878 3.14983 4.57000 0.024873 0.007325 -0.000781
12.38230 5.54947 4.57006 -0.000101 0.001989 -0.021221
6.84522 0.75471 4.58838 0.005377 0.003379 -0.020241
11.00069 7.95550 4.58308 0.003125 0.001596 -0.020997
4.07164 0.75768 4.58304 -0.000671 -0.001352 -0.020016
13.77294 7.96164 4.57846 -0.004676 -0.013595 -0.010720
9.62100 5.55185 4.56945 -0.011316 -0.000065 -0.016520
8.24162 3.14864 4.57213 -0.017384 0.017421 0.004426
6.84376 5.55494 4.55809 -0.000723 -0.020966 0.020045
11.00442 3.14279 4.58207 -0.018947 0.025267 -0.017654
8.22926 7.97083 4.56566 0.005641 -0.026205 -0.015126
1.29808 0.75303 4.58901 0.001211 -0.007405 -0.020864
5.45822 7.94802 4.59732 -0.003560 -0.011795 -0.015375
9.61849 0.74990 4.59341 -0.008801 0.001942 -0.020253
6.84630 3.93298 6.84078 0.049887 -0.000371 0.094216
5.45267 1.53911 6.88593 0.011066 0.026452 -0.012660
4.04518 3.93374 6.83597 0.054568 -0.000398 0.001267
8.23004 1.54254 6.88871 -0.004547 0.054844 0.082147
5.45346 6.34471 6.85646 0.004227 -0.046624 0.023637
15.15185 8.75159 6.89472 0.003472 -0.003526 -0.004176
13.75219 6.35583 6.84048 0.000174 -0.000867 0.016043
12.38314 8.75237 6.88795 -0.004339 0.002548 -0.010409
2.67710 1.54279 6.88556 0.004138 -0.003128 -0.013263
12.37680 3.94717 6.87892 0.002891 0.001142 -0.016348
10.99772 1.54584 6.89642 0.001564 -0.000495 -0.026773
9.62722 3.94672 6.87497 -0.144717 -0.032787 0.189964
9.61537 8.75579 6.88341 -0.000851 -0.009299 -0.018798
8.24583 6.37045 6.82603 -0.063134 0.002115 -0.063314
6.84521 8.75565 6.89020 -0.005097 -0.012044 -0.022071
11.00023 6.35314 6.88251 -0.001733 -0.002362 -0.039931
8.35638 3.54411 9.43263 0.198813 0.629377 2.144581
8.10503 5.32586 8.80537 2.469641 1.137612 -4.770660
5.51424 4.85103 9.58114 1.493110 -0.324007 0.839454
4.72460 6.19210 9.56555 0.140181 1.402246 0.842263
7.82563 5.22275 9.65485 -2.783696 -0.375272 4.053603
4.76533 5.31212 9.22937 -1.698687 -0.724900 -1.648813
8.61628 3.47638 10.75821 2.252862 -6.028499 -4.211894
6.36457 4.59301 11.36139 -6.267826 -0.918387 -0.299283
7.70899 4.36008 11.39796 4.299563 5.265106 3.170930
-----------------------------------------------------------------------------------
total drift: -0.000376 0.000091 0.008755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.8805057078 eV
energy without entropy= -450.8791702907 energy(sigma->0) = -450.88006057
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.838
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.200 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.199 7.837
49 0.372 0.215 7.215 7.802
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.210 7.791
52 0.375 0.216 7.202 7.793
53 0.361 0.215 7.205 7.781
54 0.374 0.213 7.206 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.202 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.218 7.204 7.798
61 0.376 0.215 7.202 7.793
62 0.379 0.222 7.214 7.815
63 0.374 0.213 7.206 7.792
64 0.375 0.215 7.203 7.793
65 0.719 0.273 0.126 1.118
66 1.268 0.875 0.430 2.573
67 1.199 0.702 0.383 2.283
68 1.216 0.679 0.381 2.276
69 0.149 0.644 0.000 0.793
70 0.146 0.648 0.000 0.794
71 0.154 0.635 0.000 0.790
72 0.154 0.639 0.000 0.793
73 0.515 0.701 0.147 1.364
--------------------------------------------------
tot 29.20 21.40 462.31 512.91
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 0.000 0.000 0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5735.222
User time (sec): 4537.299
System time (sec): 1197.923
Elapsed time (sec): 5746.726
Maximum memory used (kb): 213912.
Average memory used (kb): N/A
Minor page faults: 185568
Major page faults: 6
Voluntary context switches: 2612