iterations/neb0_image01_iter28_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 2024.09.19 15:05:07
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 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 17 2.77 25 2.77 21 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77
27 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.80
27 0.248 0.498 0.079- 43 2.76 22 2.76 34 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 17 2.77 34 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.80 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.78
36 2.78 53 2.78 55 2.79 51 2.83
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 20 2.78 57 2.78
46 2.79 44 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.80
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.80
39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.77 45 2.77 41 2.77 34 2.78 42 2.78
47 2.78 33 2.78 53 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.80
47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77
34 2.77 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 42 2.76 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 29 2.77 37 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.71 42 2.75 33 2.75 65 2.76 60 2.76 52 2.77 43 2.77 62 2.78
50 2.79 51 2.79 53 2.80
50 0.416 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.80
51 0.164 0.415 0.237- 55 2.78 67 2.78 58 2.78 53 2.79 49 2.79 57 2.80 35 2.80 50 2.80
34 2.83 33 2.83
52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.416 0.664 0.236- 64 2.76 66 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81
45 2.82 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.80
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.369 0.325- 69 0.98 66 1.55 67 2.40 49 2.76
66 0.418 0.528 0.316- 69 0.99 65 1.55 67 2.32 49 2.71 62 2.76
67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.32 65 2.40 51 2.78
68 0.094 0.562 0.321- 70 0.98 67 1.57
69 0.406 0.448 0.325- 65 0.98 66 0.99
70 0.163 0.463 0.317- 68 0.98 67 1.00
71 0.558 0.450 0.399-
72 0.305 0.575 0.411-
73 0.434 0.443 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664204680 0.665275450 0.999939880
0.414419420 0.915033770 0.999877950
0.414387170 0.665272790 0.999979590
0.164327710 0.915230020 0.999794630
0.914416610 0.415050950 0.000039310
0.914302890 0.165183750 0.999860790
0.664419320 0.415095900 0.999831380
0.164254720 0.165277890 0.000020510
0.914253870 0.915320360 0.999891210
0.914219270 0.665262580 0.999992290
0.664340450 0.915169950 0.999853050
0.164352850 0.665258470 0.000020560
0.664522050 0.165066160 0.999872970
0.414429110 0.415134040 0.000010230
0.414412530 0.165068930 0.000014320
0.164313040 0.415137530 0.999942910
0.747841690 0.748140410 0.078985150
0.747931570 0.498354140 0.078936110
0.497820920 0.748309040 0.079159160
0.998304950 0.498045770 0.079334930
0.497636620 0.998345300 0.078970330
0.247535150 0.248876200 0.079375380
0.247879390 0.998533130 0.078867870
0.998471510 0.248936080 0.079346180
0.497716420 0.498423230 0.078956650
0.247886960 0.748327520 0.079011250
0.247630330 0.498170490 0.079168550
0.998014310 0.747829280 0.078954070
0.747966540 0.248349860 0.078996720
0.747720210 0.998492300 0.078974670
0.497092060 0.248642470 0.079029710
0.997845280 0.998549960 0.078898030
0.330621710 0.331469850 0.157039500
0.081529800 0.581295870 0.156891700
0.082604240 0.332041440 0.157929830
0.831247010 0.581063810 0.156659180
0.581603240 0.081437950 0.156585070
0.581596650 0.831270270 0.156598220
0.331549000 0.080847680 0.156675630
0.831468440 0.831603570 0.156393730
0.581562730 0.580816900 0.156759070
0.581998600 0.330642310 0.156320760
0.331698810 0.581544720 0.156501380
0.831881920 0.330949910 0.156532940
0.331204520 0.831282680 0.156622800
0.081259860 0.081499250 0.156519000
0.080853820 0.831915560 0.156278910
0.831480540 0.081344590 0.156733310
0.416983140 0.413306840 0.233784300
0.416388750 0.162119700 0.235488240
0.164027610 0.415467830 0.237456020
0.665853950 0.163357410 0.235989980
0.165028980 0.666914230 0.234689240
0.914953330 0.914290250 0.235680560
0.913020690 0.665658060 0.235073800
0.665230770 0.913846320 0.235586680
0.165518440 0.162256610 0.235638270
0.913665110 0.413969450 0.235646700
0.915128480 0.163761600 0.235678890
0.665834130 0.413871160 0.235804900
0.415448370 0.913227790 0.235618690
0.415799730 0.664174800 0.236272870
0.165395570 0.913820650 0.235570560
0.664720440 0.663886810 0.235700510
0.501063200 0.368700780 0.324502100
0.418189490 0.528297830 0.316096810
0.255161230 0.455602490 0.322229730
0.094167600 0.561898550 0.320683890
0.405987080 0.448488970 0.324577390
0.162837690 0.462993730 0.316727250
0.558194610 0.450226600 0.399248520
0.304640250 0.574593960 0.410885280
0.433895090 0.443396910 0.410202820
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66420468 0.66527545 0.99993988
0.41441942 0.91503377 0.99987795
0.41438717 0.66527279 0.99997959
0.16432771 0.91523002 0.99979463
0.91441661 0.41505095 0.00003931
0.91430289 0.16518375 0.99986079
0.66441932 0.41509590 0.99983138
0.16425472 0.16527789 0.00002051
0.91425387 0.91532036 0.99989121
0.91421927 0.66526258 0.99999229
0.66434045 0.91516995 0.99985305
0.16435285 0.66525847 0.00002056
0.66452205 0.16506616 0.99987297
0.41442911 0.41513404 0.00001023
0.41441253 0.16506893 0.00001432
0.16431304 0.41513753 0.99994291
0.74784169 0.74814041 0.07898515
0.74793157 0.49835414 0.07893611
0.49782092 0.74830904 0.07915916
0.99830495 0.49804577 0.07933493
0.49763662 0.99834530 0.07897033
0.24753515 0.24887620 0.07937538
0.24787939 0.99853313 0.07886787
0.99847151 0.24893608 0.07934618
0.49771642 0.49842323 0.07895665
0.24788696 0.74832752 0.07901125
0.24763033 0.49817049 0.07916855
0.99801431 0.74782928 0.07895407
0.74796654 0.24834986 0.07899672
0.74772021 0.99849230 0.07897467
0.49709206 0.24864247 0.07902971
0.99784528 0.99854996 0.07889803
0.33062171 0.33146985 0.15703950
0.08152980 0.58129587 0.15689170
0.08260424 0.33204144 0.15792983
0.83124701 0.58106381 0.15665918
0.58160324 0.08143795 0.15658507
0.58159665 0.83127027 0.15659822
0.33154900 0.08084768 0.15667563
0.83146844 0.83160357 0.15639373
0.58156273 0.58081690 0.15675907
0.58199860 0.33064231 0.15632076
0.33169881 0.58154472 0.15650138
0.83188192 0.33094991 0.15653294
0.33120452 0.83128268 0.15662280
0.08125986 0.08149925 0.15651900
0.08085382 0.83191556 0.15627891
0.83148054 0.08134459 0.15673331
0.41698314 0.41330684 0.23378430
0.41638875 0.16211970 0.23548824
0.16402761 0.41546783 0.23745602
0.66585395 0.16335741 0.23598998
0.16502898 0.66691423 0.23468924
0.91495333 0.91429025 0.23568056
0.91302069 0.66565806 0.23507380
0.66523077 0.91384632 0.23558668
0.16551844 0.16225661 0.23563827
0.91366511 0.41396945 0.23564670
0.91512848 0.16376160 0.23567889
0.66583413 0.41387116 0.23580490
0.41544837 0.91322779 0.23561869
0.41579973 0.66417480 0.23627287
0.16539557 0.91382065 0.23557056
0.66472044 0.66388681 0.23570051
0.50106320 0.36870078 0.32450210
0.41818949 0.52829783 0.31609681
0.25516123 0.45560249 0.32222973
0.09416760 0.56189855 0.32068389
0.40598708 0.44848897 0.32457739
0.16283769 0.46299373 0.31672725
0.55819461 0.45022660 0.39924852
0.30464025 0.57459396 0.41088528
0.43389509 0.44339691 0.41020282
position of ions in cartesian coordinates (Angst):
11.05189162 6.38766672 29.05066410
9.66707020 8.78573042 29.04886488
8.28217521 6.38764118 29.05181777
6.89541641 8.78761472 29.04644424
12.43885925 3.98512697 0.00114205
11.05247219 1.58601785 29.04836634
9.66741356 3.98555856 29.04751191
2.73728527 1.58692174 0.00059586
15.21027328 8.78848212 29.04925012
13.82370694 6.38754314 29.05218674
12.43867448 8.78703795 29.04814148
5.50999042 6.38750368 0.00059732
8.28252523 1.58488881 29.04872020
6.89600862 3.98592476 0.00029721
5.50960144 1.58491541 0.00041603
4.12301620 3.98595827 29.05075213
12.43852450 7.18329768 2.29470902
11.05484336 4.78496561 2.29328429
9.66750410 7.18491679 2.29976443
13.82899847 4.78200479 2.30487097
11.05152422 9.58564914 2.29427846
4.12403006 2.38959399 2.30604614
8.28353210 9.58745259 2.29130175
12.44991806 2.39016893 2.30519781
8.28111610 4.78562898 2.29388103
6.89661381 7.18509422 2.29546729
5.50703567 4.78320229 2.30003723
15.21043849 7.18031035 2.29380607
9.66934492 2.38454032 2.29504516
13.82499077 9.58706056 2.29440455
6.88954681 2.38734983 2.29600359
16.59842195 9.58761419 2.29217797
5.50305616 3.18261996 4.56237605
4.12629713 5.58133369 4.55808211
2.75647994 3.18810811 4.58824229
12.43705018 5.57910555 4.55132684
6.89962393 0.78192947 4.54917377
11.05620862 7.98147209 4.54955581
4.12402554 0.77626197 4.55180475
13.82835971 7.98467228 4.54361488
9.66745689 5.57673484 4.55422889
8.28545908 3.17467431 4.54149493
6.90127532 5.58372303 4.54674237
11.05759554 3.17762774 4.54765927
8.28020500 7.98159124 4.55026992
1.35270691 0.78251805 4.54725428
5.50810025 7.98766786 4.54027908
9.66947094 0.78103307 4.55348050
6.91419590 3.96838083 6.79199751
5.51516268 1.55659827 6.84150107
4.12168267 3.98912966 6.89866982
8.28781950 1.56848218 6.85607783
5.52666523 6.40340152 6.81828819
15.21231776 8.77859148 6.84708843
13.81261073 6.39134036 6.82946059
12.44120789 8.77432907 6.84436099
2.73454769 1.55791281 6.84585980
12.42453220 3.97474291 6.84610472
11.05374181 1.57236303 6.84703991
9.67631013 3.97379917 6.85070081
9.66846670 8.76839023 6.84529096
8.29174947 6.37709878 6.86429646
6.89944289 8.77408260 6.84389267
11.04991194 6.37433364 6.84766803
7.59911164 3.54009411 9.42756829
7.56501735 5.07247106 9.18337435
5.35455644 4.37448407 9.36155047
4.15888308 5.39508961 9.31664009
6.98731406 4.30618335 9.42975565
4.37194758 4.44545134 9.20169016
8.68445613 4.32286727 11.59913199
6.56274859 5.51698505 11.93720792
7.26849978 4.25729175 11.91738081
--------------------------------------------------------------------------------------------------------
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 4704 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4220847E+04 (-0.2538315E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.739299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174943
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401441.81463857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65664867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00302636
eigenvalues EBANDS = 2463.88073120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.84681860 eV
energy without entropy = 4220.84984497 energy(sigma->0) = 4220.84782739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4325027E+04 (-0.3929960E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.739299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174943
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401441.81463857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65664867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00225983
eigenvalues EBANDS = -1861.14745410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.18060016 eV
energy without entropy = -104.17834034 energy(sigma->0) = -104.17984689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3229792E+03 (-0.3017085E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.739299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174943
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401441.81463857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65664867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01162508
eigenvalues EBANDS = -2184.14049482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.15975598 eV
energy without entropy = -427.17138105 energy(sigma->0) = -427.16363100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8566287E+01 (-0.8469301E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.739299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174943
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401441.81463857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65664867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01343207
eigenvalues EBANDS = -2192.70858880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72604296 eV
energy without entropy = -435.73947503 energy(sigma->0) = -435.73052031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2756719E+00 (-0.2750158E+00)
number of electron 674.0000008 magnetization 69.8784105
augmentation part 188.3793861 magnetization 53.6128903
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14415.739299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99735E+01 rms(broyden)= 0.99731E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174943
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401441.81463857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65664867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01352065
eigenvalues EBANDS = -2192.98434924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.00171482 eV
energy without entropy = -436.01523547 energy(sigma->0) = -436.00622170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.4877847E+02 (-0.1104435E+02)
number of electron 674.0000008 magnetization 66.9759705
augmentation part 199.2506448 magnetization 49.8365850
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.700143 electrons x Angstroem
Tr[quadrupol] -14403.102608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014341 eV
added-field ion interaction 33.305315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71079E+01 rms(broyden)= 0.71073E+01
rms(prec ) = 0.75259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.94319963
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400594.40522353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33057530
PAW double counting = 52091.10474429 -50383.01785777
entropy T*S EENTRO = 0.01168704
eigenvalues EBANDS = -2939.82379677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.22324127 eV
energy without entropy = -387.23492831 energy(sigma->0) = -387.22713695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.3355595E+03 (-0.3555073E+02)
number of electron 674.0000008 magnetization 65.3229704
augmentation part 183.3284159 magnetization 47.5959669
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -5.654652 electrons x Angstroem
Tr[quadrupol] -14416.244613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.935438 eV
added-field ion interaction -218.373878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13843E+02 rms(broyden)= 0.13843E+02
rms(prec ) = 0.18301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
1.1213 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1134.34290966
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401447.43369649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.32917800
PAW double counting = 56329.29174807 -54657.11432910
entropy T*S EENTRO = -0.00611470
eigenvalues EBANDS = -2124.82586091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -722.78273493 eV
energy without entropy = -722.77662023 energy(sigma->0) = -722.78069670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.2186667E+03 (-0.1141951E+02)
number of electron 674.0000008 magnetization 62.6556352
augmentation part 196.7255994 magnetization 50.4177420
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 3.118811 electrons x Angstroem
Tr[quadrupol] -14418.930118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.284565 eV
added-field ion interaction 120.443629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91075E+01 rms(broyden)= 0.91072E+01
rms(prec ) = 0.10533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
1.4510 0.3532 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1473.81128969
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401114.60879842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90041138
PAW double counting = 58393.70555424 -56746.94666545
entropy T*S EENTRO = -0.02128635
eigenvalues EBANDS = -2553.58994066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.11600503 eV
energy without entropy = -504.09471869 energy(sigma->0) = -504.10890958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) : 0.1026338E+03 (-0.6800362E+01)
number of electron 674.0000008 magnetization 60.5048879
augmentation part 201.7059713 magnetization 47.6740461
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.509446 electrons x Angstroem
Tr[quadrupol] -14395.754331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007593 eV
added-field ion interaction 22.713985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50714E+01 rms(broyden)= 0.50713E+01
rms(prec ) = 0.63607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
1.7409 0.5617 0.4201 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.35861816
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400479.50940750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18284067
PAW double counting = 61000.03010025 -59381.21442658
entropy T*S EENTRO = 0.01693935
eigenvalues EBANDS = -2964.98026443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.48216953 eV
energy without entropy = -401.49910888 energy(sigma->0) = -401.48781598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.5006879E+01 (-0.4125640E+01)
number of electron 674.0000008 magnetization 58.9159652
augmentation part 200.3869010 magnetization 44.1722435
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.593323 electrons x Angstroem
Tr[quadrupol] -14411.607458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074270 eV
added-field ion interaction -71.039416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46491E+01 rms(broyden)= 0.46485E+01
rms(prec ) = 0.65684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
1.8941 0.6907 0.3657 0.3657 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.53853980
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400939.28086800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75333174
PAW double counting = 61402.39061998 -59776.16917388
entropy T*S EENTRO = -0.02678178
eigenvalues EBANDS = -2414.31438916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.47529076 eV
energy without entropy = -396.44850899 energy(sigma->0) = -396.46636351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.4655525E+01 (-0.2433322E+01)
number of electron 674.0000008 magnetization 56.7070021
augmentation part 200.0456529 magnetization 40.6059378
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.210937 electrons x Angstroem
Tr[quadrupol] -14425.277892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001302 eV
added-field ion interaction 8.775402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47413E+01 rms(broyden)= 0.47408E+01
rms(prec ) = 0.62691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
2.2519 0.7832 0.4139 0.4139 0.1354 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.42632578
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401193.08887107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72946365
PAW double counting = 61816.75099788 -60191.20706543
entropy T*S EENTRO = -0.01277794
eigenvalues EBANDS = -2238.05126908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.81976568 eV
energy without entropy = -391.80698774 energy(sigma->0) = -391.81550636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.1340143E+02 (-0.7999334E+00)
number of electron 674.0000008 magnetization 56.0070114
augmentation part 200.3537480 magnetization 41.2986408
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.739487 electrons x Angstroem
Tr[quadrupol] -14418.925448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015998 eV
added-field ion interaction 32.970542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30152E+01 rms(broyden)= 0.30150E+01
rms(prec ) = 0.37400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
2.0211 0.7234 0.7234 0.3551 0.3551 0.1331 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.60676930
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401059.34756979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.62577131
PAW double counting = 62750.11189232 -61135.44702254
entropy T*S EENTRO = 0.00590917
eigenvalues EBANDS = -2369.60752024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.41833992 eV
energy without entropy = -378.42424909 energy(sigma->0) = -378.42030965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) : 0.2929989E+01 (-0.2590774E+00)
number of electron 674.0000008 magnetization 55.3808094
augmentation part 200.8856071 magnetization 39.4171227
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.764505 electrons x Angstroem
Tr[quadrupol] -14415.021294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017099 eV
added-field ion interaction 24.962009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25290E+01 rms(broyden)= 0.25290E+01
rms(prec ) = 0.33134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
2.0338 0.6419 0.6419 0.3942 0.3942 0.3209 0.1339 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.59713558
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400968.49006508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49830308
PAW double counting = 62240.89461201 -60621.86292801
entropy T*S EENTRO = -0.00063445
eigenvalues EBANDS = -2454.75820508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.48835141 eV
energy without entropy = -375.48771696 energy(sigma->0) = -375.48813993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.1029896E+01 (-0.1271291E+00)
number of electron 674.0000008 magnetization 54.2994319
augmentation part 200.9869145 magnetization 38.7178858
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.726312 electrons x Angstroem
Tr[quadrupol] -14412.065388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015433 eV
added-field ion interaction 19.380878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16896E+01 rms(broyden)= 0.16896E+01
rms(prec ) = 0.20650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5704
2.0747 0.5892 0.5892 0.5683 0.3757 0.3757 0.1334 0.2138 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.01766997
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400912.11690434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44982267
PAW double counting = 62235.19646290 -60616.08809614
entropy T*S EENTRO = -0.01261244
eigenvalues EBANDS = -2502.53822899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.45845582 eV
energy without entropy = -374.44584339 energy(sigma->0) = -374.45425168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.1792180E+01 (-0.9130072E-01)
number of electron 674.0000008 magnetization 52.2957136
augmentation part 201.0116578 magnetization 36.4125048
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.690706 electrons x Angstroem
Tr[quadrupol] -14408.992662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013957 eV
added-field ion interaction 16.369964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10986E+01 rms(broyden)= 0.10985E+01
rms(prec ) = 0.11335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
2.0767 0.6907 0.6907 0.6966 0.6966 0.3548 0.3548 0.1336 0.2124 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.00823284
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400855.83816197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65973546
PAW double counting = 62383.75564984 -60766.11377832
entropy T*S EENTRO = -0.00772227
eigenvalues EBANDS = -2553.34802146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.25063534 eV
energy without entropy = -376.24291307 energy(sigma->0) = -376.24806125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) :-0.6216890E+01 (-0.1245539E+00)
number of electron 674.0000008 magnetization 50.0019633
augmentation part 200.9019861 magnetization 34.9508563
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.657635 electrons x Angstroem
Tr[quadrupol] -14408.246455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012652 eV
added-field ion interaction 15.586171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14916E+01 rms(broyden)= 0.14916E+01
rms(prec ) = 0.17827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
1.9209 0.9430 0.9430 0.7880 0.7880 0.3491 0.3491 0.3765 0.1336 0.2099
0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.22574396
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400859.10562684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.21879329
PAW double counting = 62386.93916350 -60768.83797440
entropy T*S EENTRO = -0.01845749
eigenvalues EBANDS = -2552.52259746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46752489 eV
energy without entropy = -382.44906740 energy(sigma->0) = -382.46137239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.3759383E+01 (-0.1323755E+00)
number of electron 674.0000008 magnetization 47.5680426
augmentation part 200.5878453 magnetization 32.2429856
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.494928 electrons x Angstroem
Tr[quadrupol] -14409.970747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007166 eV
added-field ion interaction 11.729955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12759E+01 rms(broyden)= 0.12759E+01
rms(prec ) = 0.16009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
1.6998 1.6998 0.7396 0.7396 0.7732 0.7732 0.3538 0.3538 0.1336 0.2404
0.2043 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37501468
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400917.73121278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.14130704
PAW double counting = 62235.19613692 -60614.41934978
entropy T*S EENTRO = -0.01345556
eigenvalues EBANDS = -2494.40877880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.22690772 eV
energy without entropy = -386.21345216 energy(sigma->0) = -386.22242254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.4011202E+01 (-0.1272770E+00)
number of electron 674.0000008 magnetization 44.8989449
augmentation part 200.3351573 magnetization 29.9414526
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.373573 electrons x Angstroem
Tr[quadrupol] -14411.774365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004083 eV
added-field ion interaction 8.853809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10147E+01 rms(broyden)= 0.10147E+01
rms(prec ) = 0.12853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
1.9527 1.9527 0.7109 0.7109 0.8462 0.8462 0.3581 0.3581 0.3467 0.1336
0.2239 0.2076 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.50195132
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400970.25647304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.36071461
PAW double counting = 62189.81176714 -60567.71050531
entropy T*S EENTRO = -0.01356233
eigenvalues EBANDS = -2441.56543218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.23810926 eV
energy without entropy = -390.22454693 energy(sigma->0) = -390.23358848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.4043818E+01 (-0.1110751E+00)
number of electron 674.0000008 magnetization 42.1694298
augmentation part 200.2687192 magnetization 28.0647262
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.320109 electrons x Angstroem
Tr[quadrupol] -14412.726864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002998 eV
added-field ion interaction 7.586694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87354E+00 rms(broyden)= 0.87353E+00
rms(prec ) = 0.11113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
2.0736 2.0736 0.7431 0.7431 0.9347 0.8346 0.5111 0.3607 0.3607 0.3172
0.1336 0.2229 0.2039 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23592164
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400992.02491455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50448096
PAW double counting = 62189.19216173 -60567.07359234
entropy T*S EENTRO = -0.01376644
eigenvalues EBANDS = -2419.73564857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.28192702 eV
energy without entropy = -394.26816058 energy(sigma->0) = -394.27733821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.3028909E+01 (-0.8674789E-01)
number of electron 674.0000008 magnetization 38.6251151
augmentation part 200.3573083 magnetization 25.6101934
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.341460 electrons x Angstroem
Tr[quadrupol] -14413.164853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003411 eV
added-field ion interaction 15.224212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87709E+00 rms(broyden)= 0.87709E+00
rms(prec ) = 0.10987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.1932 2.1932 0.9368 0.9368 0.7954 0.7954 0.4805 0.4805 0.3559 0.3559
0.1336 0.2878 0.2164 0.2067 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.87302679
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400988.93922357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.41569070
PAW double counting = 62180.70491957 -60559.20765948
entropy T*S EENTRO = -0.01316861
eigenvalues EBANDS = -2430.77785202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.31083607 eV
energy without entropy = -397.29766746 energy(sigma->0) = -397.30644654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) :-0.3085741E+01 (-0.1171162E+00)
number of electron 674.0000008 magnetization 35.1352089
augmentation part 200.4720416 magnetization 23.3777488
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.314072 electrons x Angstroem
Tr[quadrupol] -14413.645359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002886 eV
added-field ion interaction 14.940193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93267E+00 rms(broyden)= 0.93267E+00
rms(prec ) = 0.11770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.7040 2.1257 0.9985 0.9985 0.8066 0.8066 0.6080 0.6080 0.3562 0.3562
0.3406 0.1336 0.1809 0.2031 0.2367 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.58953261
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400988.00919530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.42244640
PAW double counting = 62133.64287348 -60512.51994712
entropy T*S EENTRO = -0.01088046
eigenvalues EBANDS = -2432.14483758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.39657743 eV
energy without entropy = -400.38569697 energy(sigma->0) = -400.39295061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11786
total energy-change (2. order) :-0.2515223E+01 (-0.1036354E+00)
number of electron 674.0000008 magnetization 31.0620978
augmentation part 200.4001633 magnetization 20.6441085
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.238549 electrons x Angstroem
Tr[quadrupol] -14414.739310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction 12.059364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92368E+00 rms(broyden)= 0.92367E+00
rms(prec ) = 0.11690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7939
3.4420 2.2730 1.2684 1.2684 0.7369 0.7369 0.7008 0.7008 0.3577 0.3577
0.4280 0.1336 0.2883 0.2242 0.1806 0.2031 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.70992471
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401006.72847206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.79724362
PAW double counting = 62066.03226239 -60444.65879404
entropy T*S EENTRO = -0.01978896
eigenvalues EBANDS = -2411.67760692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91180073 eV
energy without entropy = -402.89201177 energy(sigma->0) = -402.90520441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12121
total energy-change (2. order) :-0.2665378E+01 (-0.1184257E+00)
number of electron 674.0000008 magnetization 28.8471518
augmentation part 200.1851753 magnetization 20.3469272
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.069857 electrons x Angstroem
Tr[quadrupol] -14416.585808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 3.114604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87738E+00 rms(broyden)= 0.87737E+00
rms(prec ) = 0.11120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
3.7182 2.3538 1.3779 1.3779 0.7329 0.7329 0.7116 0.7116 0.4640 0.3579
0.3579 0.1336 0.2886 0.2468 0.2093 0.2093 0.1816 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76668639
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401049.64977552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.95994601
PAW double counting = 61957.56370513 -60335.31969429
entropy T*S EENTRO = -0.02965414
eigenvalues EBANDS = -2361.50182296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.57717885 eV
energy without entropy = -405.54752472 energy(sigma->0) = -405.56729414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11159
total energy-change (2. order) :-0.1143926E+01 (-0.2971819E-01)
number of electron 674.0000008 magnetization 28.2916371
augmentation part 200.0940554 magnetization 20.9262753
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.039403 electrons x Angstroem
Tr[quadrupol] -14417.937464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -1.756831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82296E+00 rms(broyden)= 0.82296E+00
rms(prec ) = 0.10338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
3.6954 2.3389 1.3655 1.3655 0.7351 0.7351 0.7098 0.7098 0.4723 0.3578
0.3578 0.1336 0.2962 0.2721 0.2172 0.2070 0.1810 0.1905 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89534927
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401073.96554108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.02835466
PAW double counting = 61905.40623524 -60282.90097386
entropy T*S EENTRO = -0.02590687
eigenvalues EBANDS = -2332.79205269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.72110477 eV
energy without entropy = -406.69519791 energy(sigma->0) = -406.71246915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.1337532E+00 (-0.3756602E-02)
number of electron 674.0000008 magnetization 27.2178447
augmentation part 200.0834095 magnetization 20.1094906
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.064587 electrons x Angstroem
Tr[quadrupol] -14418.264524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.879673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80459E+00 rms(broyden)= 0.80459E+00
rms(prec ) = 0.10086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
3.7037 2.3398 1.3648 1.3648 0.7342 0.7342 0.7099 0.7099 0.4687 0.3578
0.3578 0.1336 0.2955 0.2702 0.2176 0.2067 0.1810 0.1904 0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77243067
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401078.86780341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.92786195
PAW double counting = 61893.92062730 -60271.39154775
entropy T*S EENTRO = -0.02386861
eigenvalues EBANDS = -2326.82598861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.85485794 eV
energy without entropy = -406.83098932 energy(sigma->0) = -406.84690173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.5165266E+00 (-0.5541039E-02)
number of electron 674.0000008 magnetization 24.9568683
augmentation part 200.0687980 magnetization 18.3335922
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.105279 electrons x Angstroem
Tr[quadrupol] -14418.799526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -4.693952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78566E+00 rms(broyden)= 0.78566E+00
rms(prec ) = 0.97854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7681
3.8260 2.3231 1.3490 1.3490 0.7377 0.7377 0.7381 0.7381 0.7099 0.7099
0.4791 0.3576 0.3576 0.3175 0.2821 0.1336 0.2188 0.2069 0.1937 0.1802
0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95794886
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401085.77421041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.47126961
PAW double counting = 61872.84589965 -60250.28884781
entropy T*S EENTRO = -0.02038471
eigenvalues EBANDS = -2318.19649030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37138457 eV
energy without entropy = -407.35099986 energy(sigma->0) = -407.36458967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) :-0.1089105E+01 (-0.1604205E-01)
number of electron 674.0000008 magnetization 21.0330951
augmentation part 200.0520275 magnetization 15.4142110
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.179608 electrons x Angstroem
Tr[quadrupol] -14419.790785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000944 eV
added-field ion interaction -8.007963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75972E+00 rms(broyden)= 0.75971E+00
rms(prec ) = 0.93565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
4.1014 2.3094 1.3674 1.3674 1.3102 1.3102 0.7531 0.7531 0.7079 0.7079
0.5270 0.3574 0.3574 0.3398 0.2862 0.1336 0.2241 0.2241 0.2031 0.1913
0.1804 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.64331883
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401097.10527718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49279208
PAW double counting = 61836.23778579 -60213.68199589
entropy T*S EENTRO = -0.01549209
eigenvalues EBANDS = -2303.66505190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46048983 eV
energy without entropy = -408.44499774 energy(sigma->0) = -408.45532580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13424
total energy-change (2. order) :-0.1487071E+01 (-0.3216073E-01)
number of electron 674.0000008 magnetization 16.5244517
augmentation part 200.0334948 magnetization 12.5089565
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.286189 electrons x Angstroem
Tr[quadrupol] -14420.765970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002396 eV
added-field ion interaction -23.006492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72485E+00 rms(broyden)= 0.72484E+00
rms(prec ) = 0.88756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
4.6991 2.2923 2.1752 2.1752 1.2618 1.2618 0.7514 0.7514 0.7161 0.7161
0.5379 0.3573 0.3573 0.4137 0.4137 0.1336 0.2895 0.2533 0.2205 0.2051
0.1809 0.1907 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.64333757
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401110.18154942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18310730
PAW double counting = 61780.74493487 -60158.19486809
entropy T*S EENTRO = -0.01085178
eigenvalues EBANDS = -2275.76510147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94756047 eV
energy without entropy = -409.93670869 energy(sigma->0) = -409.94394321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13322
total energy-change (2. order) :-0.1450742E+01 (-0.2606666E-01)
number of electron 674.0000008 magnetization 10.0372645
augmentation part 200.0075658 magnetization 7.5100003
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.425410 electrons x Angstroem
Tr[quadrupol] -14422.586993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005294 eV
added-field ion interaction -24.044264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67149E+00 rms(broyden)= 0.67149E+00
rms(prec ) = 0.83027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
7.4887 2.4232 2.4232 2.1658 1.1960 1.1960 0.7510 0.7510 0.7127 0.7127
0.6333 0.6333 0.3574 0.3574 0.4365 0.3449 0.1336 0.2880 0.2426 0.2210
0.2050 0.1808 0.1905 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.60266707
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401124.98201935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85424081
PAW double counting = 61734.15176575 -60111.63256026
entropy T*S EENTRO = 0.00468779
eigenvalues EBANDS = -2260.03051499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39830264 eV
energy without entropy = -411.40299043 energy(sigma->0) = -411.39986524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14265
total energy-change (2. order) :-0.1626893E+01 (-0.3692171E-01)
number of electron 674.0000008 magnetization 7.3317676
augmentation part 199.9927303 magnetization 5.8462484
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.585255 electrons x Angstroem
Tr[quadrupol] -14425.365517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010021 eV
added-field ion interaction -26.094022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51137E+00 rms(broyden)= 0.51135E+00
rms(prec ) = 0.59422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
11.1103 2.2383 2.2383 2.0460 1.2066 1.2066 0.7528 0.7528 0.8439 0.7596
0.7596 0.5562 0.5562 0.3574 0.3574 0.3716 0.1336 0.2893 0.2701 0.2400
0.2209 0.2050 0.1808 0.1905 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.54818317
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401151.38538980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24083083
PAW double counting = 61681.93845510 -60059.48046969
entropy T*S EENTRO = 0.01045514
eigenvalues EBANDS = -2231.53069143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02519614 eV
energy without entropy = -413.03565128 energy(sigma->0) = -413.02868119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13150
total energy-change (2. order) :-0.9682309E+00 (-0.1654631E-01)
number of electron 674.0000008 magnetization 5.8266526
augmentation part 199.9993830 magnetization 4.8513848
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.614338 electrons x Angstroem
Tr[quadrupol] -14426.973716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011041 eV
added-field ion interaction -20.058887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43928E+00 rms(broyden)= 0.43926E+00
rms(prec ) = 0.47301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
13.7651 2.1118 2.1118 1.9929 1.3316 1.3316 0.7544 0.7544 0.8153 0.8153
0.8254 0.6079 0.6079 0.3574 0.3574 0.3817 0.3293 0.1336 0.2878 0.2452
0.2209 0.2050 0.1905 0.1706 0.1808 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.58229694
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401164.28166719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33538014
PAW double counting = 61659.10111004 -60036.67045547
entropy T*S EENTRO = 0.00551720
eigenvalues EBANDS = -2224.69903926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99342706 eV
energy without entropy = -413.99894426 energy(sigma->0) = -413.99526612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12352
total energy-change (2. order) :-0.6238183E+00 (-0.1119843E-01)
number of electron 674.0000008 magnetization 3.9872982
augmentation part 200.0226276 magnetization 3.2576088
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.619284 electrons x Angstroem
Tr[quadrupol] -14427.712189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011220 eV
added-field ion interaction -16.524957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35581E+00 rms(broyden)= 0.35580E+00
rms(prec ) = 0.40956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
15.6121 2.0218 2.0218 1.9824 1.5121 1.5121 0.9443 0.9443 0.7535 0.7535
0.6614 0.6614 0.5792 0.5286 0.3574 0.3574 0.3867 0.1336 0.3021 0.2891
0.2424 0.2210 0.2050 0.1808 0.1906 0.1718 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11604878
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401168.43232634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76619762
PAW double counting = 61646.68592205 -60024.28327148
entropy T*S EENTRO = 0.00824031
eigenvalues EBANDS = -2224.11148688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61724539 eV
energy without entropy = -414.62548570 energy(sigma->0) = -414.61999216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.2456296E+00 (-0.6876103E-02)
number of electron 674.0000008 magnetization 2.6776679
augmentation part 200.0313981 magnetization 2.2639870
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.674671 electrons x Angstroem
Tr[quadrupol] -14428.237396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013316 eV
added-field ion interaction -15.989917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33847E+00 rms(broyden)= 0.33846E+00
rms(prec ) = 0.38985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
17.3123 1.9779 1.9779 1.9377 1.7173 1.7173 1.0860 1.0860 0.7523 0.7523
0.7008 0.7008 0.5887 0.5887 0.3574 0.3574 0.4139 0.3548 0.1336 0.2904
0.2760 0.2408 0.2209 0.2050 0.1808 0.1906 0.1716 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64899214
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401167.11639246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49335308
PAW double counting = 61641.05092359 -60018.69877453
entropy T*S EENTRO = 0.00450694
eigenvalues EBANDS = -2225.87891430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86287500 eV
energy without entropy = -414.86738194 energy(sigma->0) = -414.86437732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.3624627E+00 (-0.6283724E-02)
number of electron 674.0000008 magnetization 2.7583925
augmentation part 200.0267117 magnetization 2.5928662
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.718992 electrons x Angstroem
Tr[quadrupol] -14428.410491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015123 eV
added-field ion interaction -17.040348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28822E+00 rms(broyden)= 0.28821E+00
rms(prec ) = 0.32615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
18.9791 2.2764 2.2764 1.7328 1.5905 1.5905 1.3333 1.3333 0.7524 0.7524
0.7295 0.7295 0.6805 0.5319 0.5319 0.3574 0.3574 0.3764 0.1336 0.3109
0.2867 0.2487 0.2327 0.2210 0.2050 0.1808 0.1907 0.1716 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.59675347
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401160.30074738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02536897
PAW double counting = 61663.81042035 -60041.68436809
entropy T*S EENTRO = 0.00635202
eigenvalues EBANDS = -2231.31254759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22533770 eV
energy without entropy = -415.23168972 energy(sigma->0) = -415.22745504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.8570835E+00 (-0.5316331E-02)
number of electron 674.0000008 magnetization 2.9093067
augmentation part 200.0340741 magnetization 2.6869849
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.686623 electrons x Angstroem
Tr[quadrupol] -14426.929386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013792 eV
added-field ion interaction -38.808090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24552E+00 rms(broyden)= 0.24552E+00
rms(prec ) = 0.27906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
19.8237 2.3096 2.3096 1.8457 1.8457 1.4100 1.3287 1.3287 0.7528 0.7528
0.7615 0.7615 0.6813 0.5577 0.5577 0.3574 0.3574 0.3784 0.3407 0.1336
0.2848 0.2848 0.2431 0.2209 0.2050 0.1808 0.1906 0.2087 0.1715 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.83034344
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401142.66897220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04664668
PAW double counting = 61706.17747762 -60084.35519305
entropy T*S EENTRO = 0.00411688
eigenvalues EBANDS = -2226.75027111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08242121 eV
energy without entropy = -416.08653809 energy(sigma->0) = -416.08379350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.3892618E+00 (-0.1724069E-02)
number of electron 674.0000008 magnetization 2.8583623
augmentation part 200.0508559 magnetization 2.5983354
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.654378 electrons x Angstroem
Tr[quadrupol] -14426.890595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012527 eV
added-field ion interaction -25.271061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21152E+00 rms(broyden)= 0.21151E+00
rms(prec ) = 0.24296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
20.5333 2.2001 2.2001 1.9872 1.9872 1.3860 1.3860 1.3249 0.7531 0.7531
0.8100 0.8100 0.6373 0.6034 0.6034 0.3574 0.3574 0.4301 0.3816 0.1336
0.3069 0.2893 0.2473 0.2343 0.2210 0.2050 0.1907 0.1808 0.1714 0.1757
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.36863707
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401126.47321901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55986508
PAW double counting = 61730.03410234 -60108.39539849
entropy T*S EENTRO = 0.00455254
eigenvalues EBANDS = -2256.20365310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47168304 eV
energy without entropy = -416.47623558 energy(sigma->0) = -416.47320055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.1685639E+00 (-0.1026264E-02)
number of electron 674.0000008 magnetization 2.2913298
augmentation part 200.0728138 magnetization 2.0250415
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.602125 electrons x Angstroem
Tr[quadrupol] -14426.440249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010607 eV
added-field ion interaction -17.863599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18183E+00 rms(broyden)= 0.18183E+00
rms(prec ) = 0.21729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
21.4632 2.1844 2.1844 1.7604 1.7604 1.6612 1.6612 1.3638 0.7529 0.7529
0.8617 0.8617 0.6613 0.6613 0.5712 0.5126 0.3574 0.3574 0.3982 0.3544
0.1336 0.2992 0.2845 0.2472 0.2351 0.2209 0.2050 0.1907 0.1808 0.1719
0.1638 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.77801991
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401106.54943077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27963835
PAW double counting = 61747.45267737 -60125.95051462
entropy T*S EENTRO = 0.00344030
eigenvalues EBANDS = -2283.28750806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64024699 eV
energy without entropy = -416.64368729 energy(sigma->0) = -416.64139376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.5969041E-01 (-0.8210437E-03)
number of electron 674.0000008 magnetization 1.6247009
augmentation part 200.0987914 magnetization 1.4600422
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.552428 electrons x Angstroem
Tr[quadrupol] -14425.202104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008928 eV
added-field ion interaction -29.575107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15831E+00 rms(broyden)= 0.15831E+00
rms(prec ) = 0.19787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
22.2649 2.3448 2.3448 1.7598 1.7598 1.6110 1.6110 1.4573 0.8877 0.8877
0.7524 0.7524 0.6958 0.6958 0.5688 0.4953 0.4953 0.3574 0.3574 0.3703
0.3435 0.1336 0.2914 0.2914 0.2446 0.2210 0.2307 0.2050 0.1907 0.1808
0.1717 0.1639 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.06819017
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401084.61410014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08978862
PAW double counting = 61754.66322349 -60133.24462101
entropy T*S EENTRO = 0.00312317
eigenvalues EBANDS = -2293.29897224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69993740 eV
energy without entropy = -416.70306057 energy(sigma->0) = -416.70097846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.2683391E-01 (-0.6772086E-03)
number of electron 674.0000008 magnetization 1.3300976
augmentation part 200.1230397 magnetization 1.2853582
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.519055 electrons x Angstroem
Tr[quadrupol] -14424.485278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007882 eV
added-field ion interaction -32.434432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14048E+00 rms(broyden)= 0.14048E+00
rms(prec ) = 0.17845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
22.4496 2.4008 2.4008 1.7741 1.7741 1.5950 1.5950 1.5229 0.9182 0.9182
0.7520 0.7520 0.7081 0.7081 0.5994 0.5363 0.5363 0.3574 0.3574 0.4262
0.3806 0.1336 0.3135 0.2886 0.2640 0.2441 0.2210 0.2329 0.2050 0.1907
0.1808 0.1717 0.1639 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.20991121
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401067.14723791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95646737
PAW double counting = 61752.89474504 -60131.50521044
entropy T*S EENTRO = 0.00292471
eigenvalues EBANDS = -2307.77180183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72677131 eV
energy without entropy = -416.72969602 energy(sigma->0) = -416.72774621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.5392282E-01 (-0.4729642E-03)
number of electron 674.0000008 magnetization 1.4063209
augmentation part 200.1354858 magnetization 1.4011357
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.492664 electrons x Angstroem
Tr[quadrupol] -14423.869797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007101 eV
added-field ion interaction -32.255212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12225E+00 rms(broyden)= 0.12225E+00
rms(prec ) = 0.15133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
22.3153 2.4743 2.4743 1.7478 1.7478 1.6061 1.6061 1.6037 1.0094 1.0094
0.7525 0.7525 0.7462 0.7462 0.6161 0.6161 0.6104 0.4938 0.3574 0.3574
0.3799 0.3363 0.2894 0.2876 0.1336 0.2441 0.2341 0.2209 0.2050 0.1808
0.1907 0.1992 0.1717 0.1639 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.38991253
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401052.29421087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82896339
PAW double counting = 61753.73044396 -60132.34852503
entropy T*S EENTRO = 0.00202640
eigenvalues EBANDS = -2322.72273505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78069413 eV
energy without entropy = -416.78272053 energy(sigma->0) = -416.78136960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.1164834E+00 (-0.6560606E-03)
number of electron 674.0000008 magnetization 1.7021308
augmentation part 200.1388068 magnetization 1.6489313
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.452482 electrons x Angstroem
Tr[quadrupol] -14423.030006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005990 eV
added-field ion interaction -29.624490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94908E-01 rms(broyden)= 0.94907E-01
rms(prec ) = 0.11047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
22.1924 2.6374 2.6374 1.7563 1.7563 1.8188 1.5535 1.5535 1.1070 1.1070
0.7528 0.7528 0.8084 0.8084 0.6573 0.6573 0.5638 0.5638 0.3574 0.3574
0.3972 0.3690 0.3157 0.1336 0.2839 0.2839 0.2427 0.2333 0.2209 0.2050
0.1907 0.1808 0.1753 0.1715 0.1638 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.02174571
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -401032.34202978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64555564
PAW double counting = 61759.86483549 -60138.47338910
entropy T*S EENTRO = 0.00205400
eigenvalues EBANDS = -2345.24938004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89717755 eV
energy without entropy = -416.89923155 energy(sigma->0) = -416.89786221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12265
total energy-change (2. order) :-0.1223483E+00 (-0.1165493E-02)
number of electron 674.0000008 magnetization 1.4943959
augmentation part 200.1433513 magnetization 1.3272810
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.379335 electrons x Angstroem
Tr[quadrupol] -14421.674781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004210 eV
added-field ion interaction -22.571863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69394E-01 rms(broyden)= 0.69392E-01
rms(prec ) = 0.72136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
22.4385 2.6554 2.6554 2.2048 1.8034 1.8034 1.5653 1.5653 1.1575 1.1575
0.7528 0.7528 0.8246 0.8246 0.6416 0.6416 0.5760 0.5760 0.5620 0.3574
0.3574 0.3752 0.3698 0.1336 0.3085 0.2864 0.2766 0.2429 0.2328 0.2210
0.2050 0.1907 0.1808 0.1638 0.1658 0.1713 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.07615314
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400997.35521787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42520043
PAW double counting = 61769.74898972 -60148.32556486
entropy T*S EENTRO = 0.00143197
eigenvalues EBANDS = -2387.22394888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01952581 eV
energy without entropy = -417.02095778 energy(sigma->0) = -417.02000314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.9525145E-01 (-0.5391531E-03)
number of electron 674.0000008 magnetization 1.2385709
augmentation part 200.1644926 magnetization 1.0793185
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.329653 electrons x Angstroem
Tr[quadrupol] -14420.714146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003179 eV
added-field ion interaction -18.632063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56233E-01 rms(broyden)= 0.56231E-01
rms(prec ) = 0.58359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
22.5395 3.4035 2.5553 2.5553 1.8340 1.8340 1.5631 1.5631 1.1936 1.1116
0.7526 0.7526 0.8277 0.8277 0.6999 0.6999 0.6294 0.6294 0.6079 0.3574
0.3574 0.4055 0.3707 0.3238 0.1336 0.3001 0.2877 0.2680 0.2430 0.2329
0.2209 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.01698345
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400971.77821280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24843902
PAW double counting = 61766.72313216 -60145.28673827
entropy T*S EENTRO = 0.00163946
eigenvalues EBANDS = -2416.67345082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11477726 eV
energy without entropy = -417.11641672 energy(sigma->0) = -417.11532375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12258
total energy-change (2. order) :-0.7545722E-01 (-0.1056019E-02)
number of electron 674.0000008 magnetization 1.3098867
augmentation part 200.1954659 magnetization 1.1553780
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.251547 electrons x Angstroem
Tr[quadrupol] -14419.273139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001851 eV
added-field ion interaction -12.716425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59138E-01 rms(broyden)= 0.59136E-01
rms(prec ) = 0.70891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
22.2858 4.7824 2.4623 2.4623 1.8573 1.8573 1.5121 1.5121 1.3260 0.7526
0.7526 0.9198 0.9198 0.7991 0.7991 0.7586 0.7586 0.5950 0.5950 0.5113
0.3574 0.3574 0.3742 0.3742 0.1336 0.3107 0.2864 0.2864 0.2566 0.2432
0.2210 0.2328 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93394927
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400934.64703365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06198974
PAW double counting = 61767.16396835 -60145.76129917
entropy T*S EENTRO = 0.00149996
eigenvalues EBANDS = -2459.57673953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19023448 eV
energy without entropy = -417.19173445 energy(sigma->0) = -417.19073447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.4608657E-03 (-0.6677478E-03)
number of electron 674.0000008 magnetization 1.2884875
augmentation part 200.2083395 magnetization 1.0825979
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.179162 electrons x Angstroem
Tr[quadrupol] -14418.006545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction -7.988074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77830E-01 rms(broyden)= 0.77829E-01
rms(prec ) = 0.96900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
22.1415 5.9212 2.3579 2.3579 1.8872 1.8872 1.4136 1.4136 1.4286 1.1066
1.1066 0.8858 0.8858 0.7527 0.7527 0.7132 0.7132 0.5860 0.5860 0.5474
0.3574 0.3574 0.4429 0.3760 0.3611 0.1336 0.3072 0.2854 0.2854 0.2489
0.2433 0.2329 0.2210 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.66321200
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400905.69705627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99858713
PAW double counting = 61779.78747441 -60158.47014812
entropy T*S EENTRO = 0.00123191
eigenvalues EBANDS = -2493.10742696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19069535 eV
energy without entropy = -417.19192726 energy(sigma->0) = -417.19110598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.7176594E-01 (-0.4292861E-03)
number of electron 674.0000008 magnetization 0.7253657
augmentation part 200.2131858 magnetization 0.4993741
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.123181 electrons x Angstroem
Tr[quadrupol] -14416.685308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -9.902415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88158E-01 rms(broyden)= 0.88157E-01
rms(prec ) = 0.10961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
22.5743 7.4253 2.3048 2.3048 1.9050 1.9050 1.5544 1.4166 1.4166 1.3391
1.3391 0.9181 0.9181 0.7526 0.7526 0.7070 0.7070 0.6553 0.6553 0.5683
0.5683 0.3574 0.3574 0.3877 0.3708 0.3377 0.1336 0.3043 0.2860 0.2788
0.2438 0.2438 0.2210 0.2330 0.2050 0.1907 0.1808 0.1638 0.1658 0.1724
0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.74936638
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400883.79447348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89199645
PAW double counting = 61795.52273880 -60174.31999269
entropy T*S EENTRO = 0.00087068
eigenvalues EBANDS = -2512.94639797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26246129 eV
energy without entropy = -417.26333197 energy(sigma->0) = -417.26275152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.1248397E+00 (-0.3554501E-03)
number of electron 674.0000008 magnetization 0.1981453
augmentation part 200.2223021 magnetization 0.0777206
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.095827 electrons x Angstroem
Tr[quadrupol] -14416.396532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction -5.130257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66687E-01 rms(broyden)= 0.66686E-01
rms(prec ) = 0.80912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
23.0927 8.0318 2.3468 2.3468 1.8819 1.8819 1.6863 1.4783 1.4783 1.3581
1.3581 0.9258 0.9258 0.7526 0.7526 0.7497 0.7497 0.6684 0.6684 0.5677
0.5677 0.3574 0.3574 0.4577 0.3755 0.3755 0.1336 0.3150 0.2972 0.2863
0.2770 0.2433 0.2433 0.2210 0.2329 0.2050 0.1907 0.1808 0.1638 0.1658
0.1724 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52169993
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400872.27723940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74482832
PAW double counting = 61797.97136027 -60176.84251404
entropy T*S EENTRO = 0.00047877
eigenvalues EBANDS = -2529.13934536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38730098 eV
energy without entropy = -417.38777974 energy(sigma->0) = -417.38746056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.6115180E-01 (-0.2751845E-03)
number of electron 674.0000008 magnetization -0.0548135
augmentation part 200.2272316 magnetization -0.0667073
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102281 electrons x Angstroem
Tr[quadrupol] -14416.426173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction -3.949924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49188E-01 rms(broyden)= 0.49187E-01
rms(prec ) = 0.57701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
23.2816 8.3936 2.2240 2.2240 2.1824 1.8711 1.8711 1.4902 1.4902 1.3516
1.3516 1.0315 1.0315 0.7526 0.7526 0.7957 0.7957 0.6457 0.6457 0.6031
0.5771 0.5771 0.3574 0.3574 0.3975 0.3748 0.3515 0.1336 0.3083 0.2894
0.2894 0.2693 0.2210 0.2428 0.2428 0.2330 0.2050 0.1907 0.1808 0.1638
0.1658 0.1712 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70199556
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400870.66532630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68000996
PAW double counting = 61794.55734548 -60173.45343070
entropy T*S EENTRO = 0.00059190
eigenvalues EBANDS = -2531.90306921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44845278 eV
energy without entropy = -417.44904468 energy(sigma->0) = -417.44865008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) :-0.4569357E-01 (-0.2916568E-03)
number of electron 674.0000008 magnetization -0.0951701
augmentation part 200.2240659 magnetization -0.0563616
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.112406 electrons x Angstroem
Tr[quadrupol] -14416.478568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -4.005578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35692E-01 rms(broyden)= 0.35692E-01
rms(prec ) = 0.38623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
23.2566 8.7003 2.5539 2.1539 2.1539 1.8739 1.8739 1.5711 1.5711 1.4382
1.4382 1.0588 1.0588 0.7526 0.7526 0.8146 0.8146 0.6541 0.6541 0.6000
0.6000 0.5946 0.4731 0.3574 0.3574 0.3828 0.3634 0.3419 0.1336 0.3020
0.2894 0.2817 0.2618 0.2210 0.2422 0.2422 0.2330 0.2050 0.1907 0.1808
0.1638 0.1658 0.1712 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64627808
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400872.56755666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65052093
PAW double counting = 61793.11248698 -60172.00718880
entropy T*S EENTRO = 0.00062657
eigenvalues EBANDS = -2529.96274399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49414635 eV
energy without entropy = -417.49477292 energy(sigma->0) = -417.49435521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10995
total energy-change (2. order) :-0.3196244E-01 (-0.1547495E-03)
number of electron 674.0000008 magnetization -0.1890138
augmentation part 200.2174177 magnetization -0.1438854
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.123329 electrons x Angstroem
Tr[quadrupol] -14416.549411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction -4.026827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28199E-01 rms(broyden)= 0.28198E-01
rms(prec ) = 0.30265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4091
23.4402 6.5302 2.8974 1.9576 1.9576 2.1881 1.5626 1.5626 1.2817 1.2817
0.8930 0.7457 0.7457 0.7137 0.7137 0.6671 0.5901 0.5901 0.5920 0.1284
0.3979 0.3979 0.3831 0.3831 0.3626 0.1637 0.1657 0.1723 0.1711 0.1826
0.1909 0.3128 0.2955 0.2779 0.2869 0.2185 0.2491 0.2327 0.2388 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62495330
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400875.04238218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63381132
PAW double counting = 61793.17018737 -60172.05231834
entropy T*S EENTRO = 0.00085697
eigenvalues EBANDS = -2527.49464777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52610878 eV
energy without entropy = -417.52696575 energy(sigma->0) = -417.52639444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) : 0.2684180E-01 (-0.2991419E-03)
number of electron 674.0000008 magnetization -0.0614916
augmentation part 200.2049277 magnetization 0.0120540
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.176339 electrons x Angstroem
Tr[quadrupol] -14417.244968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000910 eV
added-field ion interaction -5.757682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22969E-01 rms(broyden)= 0.22967E-01
rms(prec ) = 0.28456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
23.2308 7.5334 2.9177 1.9873 1.9873 2.0685 1.5622 1.5622 1.3649 1.3649
0.9847 0.7859 0.7859 0.7258 0.7258 0.6318 0.6318 0.6290 0.6290 0.5476
0.3821 0.3821 0.3948 0.1315 0.3709 0.3464 0.1637 0.1657 0.1722 0.1711
0.1826 0.1908 0.3091 0.2942 0.2869 0.2743 0.2185 0.2317 0.2342 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.89363408
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400892.60367372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71721157
PAW double counting = 61782.83253322 -60161.63933277
entropy T*S EENTRO = 0.00129047
eigenvalues EBANDS = -2508.33436036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49926698 eV
energy without entropy = -417.50055745 energy(sigma->0) = -417.49969714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10969
total energy-change (2. order) :-0.2873918E-01 (-0.8704151E-04)
number of electron 674.0000008 magnetization 0.0683849
augmentation part 200.1991577 magnetization 0.1082978
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.181732 electrons x Angstroem
Tr[quadrupol] -14417.168171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction -5.933755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13425E-01 rms(broyden)= 0.13424E-01
rms(prec ) = 0.16084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
23.0122 8.8721 2.9048 1.9975 1.9975 1.9461 1.6592 1.6592 1.4483 1.4483
1.0812 0.8363 0.8363 0.7331 0.7331 0.7450 0.7450 0.5932 0.5932 0.5839
0.3909 0.3909 0.1265 0.4019 0.3741 0.3595 0.3302 0.1637 0.1657 0.1711
0.1723 0.1826 0.1908 0.3084 0.2902 0.2871 0.2744 0.2185 0.2321 0.2349
0.2443 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71750424
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400892.51413668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69653066
PAW double counting = 61782.90503659 -60161.68838667
entropy T*S EENTRO = 0.00125754
eigenvalues EBANDS = -2508.27924239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52800616 eV
energy without entropy = -417.52926371 energy(sigma->0) = -417.52842535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.5124415E-01 (-0.1112210E-03)
number of electron 674.0000008 magnetization 0.0579414
augmentation part 200.1935968 magnetization 0.0602936
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.188499 electrons x Angstroem
Tr[quadrupol] -14417.054748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001039 eV
added-field ion interaction -6.154717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69230E-02 rms(broyden)= 0.69218E-02
rms(prec ) = 0.75443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
23.0068 9.8171 2.8673 1.9935 1.9935 2.0695 1.9026 1.9026 1.4200 1.4200
1.0475 1.0475 0.8116 0.8116 0.7036 0.7036 0.7053 0.6231 0.6231 0.5878
0.5878 0.1291 0.3900 0.3900 0.3741 0.3741 0.3701 0.1637 0.1657 0.1711
0.1723 0.1826 0.1909 0.3186 0.3078 0.2730 0.2893 0.2868 0.2185 0.2316
0.2344 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.49646918
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400891.91330984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65128686
PAW double counting = 61782.76125783 -60161.52412144
entropy T*S EENTRO = 0.00113114
eigenvalues EBANDS = -2508.68539458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57925031 eV
energy without entropy = -417.58038145 energy(sigma->0) = -417.57962736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.3821109E-01 (-0.2884221E-04)
number of electron 674.0000008 magnetization 0.0199185
augmentation part 200.1941260 magnetization 0.0178906
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.192460 electrons x Angstroem
Tr[quadrupol] -14416.677195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001084 eV
added-field ion interaction -12.600543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60080E-02 rms(broyden)= 0.60074E-02
rms(prec ) = 0.73242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
23.0926 10.6193 2.8778 1.9946 1.9946 2.1986 1.9502 1.9502 1.4465 1.4465
1.2026 1.2026 0.7340 0.7340 0.7772 0.7772 0.7751 0.6276 0.6276 0.6016
0.6016 0.4814 0.1302 0.3935 0.3625 0.3625 0.3720 0.3552 0.1637 0.1657
0.1722 0.1711 0.1826 0.1909 0.3159 0.3054 0.2872 0.2872 0.2727 0.2184
0.2317 0.2344 0.2440 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.05059849
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400891.38408671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61117047
PAW double counting = 61781.24979337 -60160.00661745
entropy T*S EENTRO = 0.00115106
eigenvalues EBANDS = -2502.77290116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61746140 eV
energy without entropy = -417.61861246 energy(sigma->0) = -417.61784509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9395
total energy-change (2. order) :-0.2024168E-01 (-0.1257711E-04)
number of electron 674.0000008 magnetization -0.0307802
augmentation part 200.1955548 magnetization -0.0285300
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.198248 electrons x Angstroem
Tr[quadrupol] -14416.845129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001150 eV
added-field ion interaction -9.430534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58238E-02 rms(broyden)= 0.58236E-02
rms(prec ) = 0.77946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
19.3569 8.5348 2.1383 2.1383 2.2738 2.2738 1.8759 1.3694 1.3694 1.0727
1.0727 0.7043 0.7043 0.8134 0.7323 0.7323 0.5729 0.5729 0.4961 0.3832
0.3832 0.3686 0.2799 0.2799 0.3266 0.1637 0.1658 0.1713 0.1720 0.2037
0.1894 0.3061 0.2916 0.2774 0.2774 0.2333 0.2352 0.2531 0.2509 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22054131
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400891.33445571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58934786
PAW double counting = 61779.98516489 -60158.74104991
entropy T*S EENTRO = 0.00117733
eigenvalues EBANDS = -2505.99185938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63770308 eV
energy without entropy = -417.63888041 energy(sigma->0) = -417.63809552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8553
total energy-change (2. order) :-0.4190571E-02 (-0.4961579E-05)
number of electron 674.0000008 magnetization -0.0405229
augmentation part 200.1965443 magnetization -0.0288552
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.204765 electrons x Angstroem
Tr[quadrupol] -14416.650846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001227 eV
added-field ion interaction -14.628093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46825E-02 rms(broyden)= 0.46822E-02
rms(prec ) = 0.58540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
19.5408 8.5701 2.1422 2.1422 2.3237 2.3237 1.8929 1.4362 1.4362 1.0873
1.0873 0.8514 0.7113 0.7113 0.7406 0.7406 0.6253 0.5621 0.4660 0.4660
0.3828 0.3828 0.3660 0.2710 0.2710 0.3206 0.3082 0.1637 0.1658 0.1713
0.1720 0.1892 0.2038 0.2836 0.2836 0.2727 0.2333 0.2355 0.2431 0.2431
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.02290558
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400892.45502433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58576276
PAW double counting = 61778.70792625 -60157.45990434
entropy T*S EENTRO = 0.00121563
eigenvalues EBANDS = -2499.67820574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64189365 eV
energy without entropy = -417.64310927 energy(sigma->0) = -417.64229886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6981
total energy-change (2. order) :-0.1660771E-02 (-0.1809973E-05)
number of electron 674.0000008 magnetization -0.0395979
augmentation part 200.1966034 magnetization -0.0264286
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.208110 electrons x Angstroem
Tr[quadrupol] -14416.556053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001267 eV
added-field ion interaction -17.350703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34997E-02 rms(broyden)= 0.34994E-02
rms(prec ) = 0.37556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
19.5051 8.7413 2.1313 2.1313 2.4186 2.4186 1.8973 1.5578 1.5578 1.0927
1.0927 0.9215 0.9215 0.6995 0.6995 0.7338 0.7338 0.6004 0.5303 0.5303
0.3807 0.3807 0.3417 0.3417 0.3663 0.1715 0.1715 0.1635 0.1659 0.1726
0.1933 0.3232 0.2091 0.3107 0.3001 0.2818 0.2738 0.2303 0.2501 0.2344
0.2421 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.30025536
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400893.26566008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58573809
PAW double counting = 61778.66826692 -60157.42191996
entropy T*S EENTRO = 0.00124209
eigenvalues EBANDS = -2496.14490738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64355442 eV
energy without entropy = -417.64479651 energy(sigma->0) = -417.64396845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7362
total energy-change (2. order) :-0.1974262E-02 (-0.2486412E-05)
number of electron 674.0000008 magnetization -0.0219951
augmentation part 200.1961576 magnetization -0.0099634
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.214109 electrons x Angstroem
Tr[quadrupol] -14416.541696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction -19.128491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30266E-02 rms(broyden)= 0.30263E-02
rms(prec ) = 0.32939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
19.6347 9.4093 2.6496 2.2230 2.2230 2.4250 1.8473 1.6111 1.4127 1.4127
1.0849 1.0849 0.8965 0.6822 0.6822 0.7389 0.7389 0.5780 0.5780 0.5175
0.4831 0.4831 0.1247 0.3951 0.3665 0.3665 0.3512 0.1640 0.1658 0.1702
0.1724 0.1907 0.2050 0.3158 0.3068 0.2936 0.2792 0.2735 0.2315 0.2349
0.2422 0.2472 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.52239314
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400894.80658954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58699234
PAW double counting = 61778.67223688 -60157.42631352
entropy T*S EENTRO = 0.00125532
eigenvalues EBANDS = -2492.82893384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64552868 eV
energy without entropy = -417.64678400 energy(sigma->0) = -417.64594712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7262
total energy-change (2. order) :-0.1387216E-02 (-0.2281234E-05)
number of electron 674.0000008 magnetization 0.0047387
augmentation part 200.1954143 magnetization 0.0122674
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.218769 electrons x Angstroem
Tr[quadrupol] -14416.672640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction -17.586683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19354E-02 rms(broyden)= 0.19350E-02
rms(prec ) = 0.22032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
20.0360 10.5910 3.0664 2.2221 2.2221 2.3620 1.9863 1.9863 1.3604 1.3604
1.0914 1.0914 0.9003 0.6979 0.6979 0.7853 0.7853 0.7116 0.6112 0.5269
0.5269 0.1135 0.4337 0.4075 0.3727 0.3665 0.3665 0.1639 0.1658 0.1702
0.1724 0.1910 0.2038 0.3200 0.3175 0.3060 0.2926 0.2778 0.2736 0.2316
0.2350 0.2422 0.2475 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.06414203
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400896.01061157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58852814
PAW double counting = 61778.64327242 -60157.39513296
entropy T*S EENTRO = 0.00125109
eigenvalues EBANDS = -2493.17179559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64691590 eV
energy without entropy = -417.64816699 energy(sigma->0) = -417.64733293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7004
total energy-change (2. order) :-0.8661434E-03 (-0.1815536E-05)
number of electron 674.0000008 magnetization 0.0046301
augmentation part 200.1946698 magnetization 0.0058525
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.221812 electrons x Angstroem
Tr[quadrupol] -14416.792396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction -15.845902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77278E-03 rms(broyden)= 0.77196E-03
rms(prec ) = 0.89529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
11.9497 9.2042 3.0133 2.4800 1.9777 1.9777 1.3161 1.3161 1.3342 1.3342
1.1695 0.9590 0.8564 0.7351 0.7351 0.6667 0.5455 0.5455 0.5240 0.5240
0.1114 0.4017 0.4017 0.3761 0.3572 0.1638 0.1657 0.1701 0.1724 0.1947
0.3175 0.3090 0.2932 0.2990 0.2731 0.2314 0.2348 0.2478 0.2432 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.80488446
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400896.82958354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59018884
PAW double counting = 61778.67096143 -60157.41977209
entropy T*S EENTRO = 0.00124032
eigenvalues EBANDS = -2494.09913200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64778204 eV
energy without entropy = -417.64902236 energy(sigma->0) = -417.64819548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6240
total energy-change (2. order) :-0.3491982E-03 (-0.4951429E-06)
number of electron 674.0000008 magnetization -0.0017181
augmentation part 200.1946402 magnetization -0.0011184
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.222564 electrons x Angstroem
Tr[quadrupol] -14416.831595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001449 eV
added-field ion interaction -15.235522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81530E-03 rms(broyden)= 0.81471E-03
rms(prec ) = 0.10867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
12.2165 9.1392 3.2582 2.5309 1.9257 1.9257 1.6579 1.3151 1.3151 1.2462
1.2462 0.9713 0.8473 0.6879 0.6879 0.7248 0.6112 0.6112 0.5248 0.5248
0.1123 0.4163 0.3972 0.3645 0.3645 0.3584 0.1638 0.1657 0.1702 0.1724
0.1947 0.3165 0.3079 0.2920 0.2920 0.2729 0.2316 0.2347 0.2430 0.2451
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.41525462
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400897.00110021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59011847
PAW double counting = 61778.57386114 -60157.32121675
entropy T*S EENTRO = 0.00124230
eigenvalues EBANDS = -2494.53972134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64813124 eV
energy without entropy = -417.64937354 energy(sigma->0) = -417.64854534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5353
total energy-change (2. order) :-0.3879444E-03 (-0.3298819E-06)
number of electron 674.0000008 magnetization -0.0026561
augmentation part 200.1948170 magnetization -0.0010926
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.223555 electrons x Angstroem
Tr[quadrupol] -14416.877740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001462 eV
added-field ion interaction -14.636409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45512E-03 rms(broyden)= 0.45409E-03
rms(prec ) = 0.53117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
12.3317 9.1656 3.3776 2.6027 1.9673 1.9178 1.6676 1.3451 1.3451 1.3841
1.3841 0.9533 0.8708 0.8708 0.6747 0.6747 0.6544 0.5496 0.5496 0.5232
0.5121 0.1107 0.3978 0.3978 0.3775 0.3578 0.1638 0.1657 0.1702 0.1724
0.1945 0.3264 0.3158 0.3067 0.2934 0.2832 0.2726 0.2320 0.2348 0.2476
0.2427 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.01435476
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400897.31520550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59009899
PAW double counting = 61778.50129166 -60157.24892868
entropy T*S EENTRO = 0.00124721
eigenvalues EBANDS = -2494.82480817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64851918 eV
energy without entropy = -417.64976639 energy(sigma->0) = -417.64893492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4265
total energy-change (2. order) :-0.2297680E-03 (-0.1737445E-06)
number of electron 674.0000008 magnetization -0.0030198
augmentation part 200.1948865 magnetization -0.0015583
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.224177 electrons x Angstroem
Tr[quadrupol] -14416.885631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction -14.677111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41467E-03 rms(broyden)= 0.41357E-03
rms(prec ) = 0.46404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
12.6018 9.1658 3.4624 2.5169 2.0405 2.0405 1.8224 1.3434 1.3434 1.4428
1.4428 0.9526 0.9526 0.8711 0.7072 0.7072 0.6936 0.5817 0.5817 0.5188
0.5188 0.1072 0.4185 0.4099 0.3797 0.1639 0.1657 0.1702 0.1724 0.1944
0.3631 0.3357 0.3357 0.3162 0.3069 0.2928 0.2848 0.2726 0.2305 0.2346
0.2409 0.2478 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.97364466
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400897.52194537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59022260
PAW double counting = 61778.51164516 -60157.25968016
entropy T*S EENTRO = 0.00124540
eigenvalues EBANDS = -2494.57731178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64874895 eV
energy without entropy = -417.64999435 energy(sigma->0) = -417.64916408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3929
total energy-change (2. order) :-0.1250352E-03 (-0.1262423E-06)
number of electron 674.0000008 magnetization -0.0025934
augmentation part 200.1949408 magnetization -0.0013732
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.224882 electrons x Angstroem
Tr[quadrupol] -14416.859643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001479 eV
added-field ion interaction -15.394238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35300E-03 rms(broyden)= 0.35172E-03
rms(prec ) = 0.40087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
12.6502 9.1098 3.6746 2.3125 2.3125 2.2895 1.8342 1.3608 1.3608 1.4004
1.4004 1.3071 0.9192 0.9044 0.6633 0.6633 0.7178 0.6140 0.6140 0.6044
0.5096 0.5096 0.1204 0.4210 0.4026 0.3758 0.3591 0.1639 0.1657 0.1702
0.1723 0.1942 0.3308 0.3177 0.3060 0.2971 0.2906 0.2728 0.2720 0.2305
0.2477 0.2439 0.2347 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.25650812
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400897.72910033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59041848
PAW double counting = 61778.47637480 -60157.22422789
entropy T*S EENTRO = 0.00124663
eigenvalues EBANDS = -2493.65352433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64887399 eV
energy without entropy = -417.65012062 energy(sigma->0) = -417.64928953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3878
total energy-change (2. order) :-0.8837527E-04 (-0.1107783E-06)
number of electron 674.0000008 magnetization -0.0001886
augmentation part 200.1949389 magnetization 0.0008095
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.225660 electrons x Angstroem
Tr[quadrupol] -14416.835766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction -16.120746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23991E-03 rms(broyden)= 0.23802E-03
rms(prec ) = 0.26518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
11.9538 5.3442 4.0080 2.5094 2.3772 1.9284 1.6582 1.5191 1.5191 1.2551
1.1299 0.9305 0.8155 0.8155 0.6617 0.6617 0.6905 0.5649 0.5649 0.0821
0.4966 0.1730 0.1730 0.1639 0.1658 0.4187 0.3948 0.3803 0.3588 0.3285
0.3151 0.3115 0.2262 0.2353 0.2396 0.2482 0.2944 0.2680 0.2799 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.52998975
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400897.99610389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59077679
PAW double counting = 61778.44905686 -60157.19672855
entropy T*S EENTRO = 0.00124946
eigenvalues EBANDS = -2492.66063332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64896236 eV
energy without entropy = -417.65021182 energy(sigma->0) = -417.64937885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3418
total energy-change (2. order) :-0.6365709E-04 (-0.7126941E-07)
number of electron 674.0000008 magnetization -0.0015166
augmentation part 200.1948692 magnetization -0.0011568
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.226170 electrons x Angstroem
Tr[quadrupol] -14416.843266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction -16.157232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15002E-03 rms(broyden)= 0.14700E-03
rms(prec ) = 0.16908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
11.9691 4.9563 4.9563 2.7804 2.3506 1.8242 1.8242 1.5305 1.5305 1.3527
1.1296 0.9891 0.8199 0.8199 0.6645 0.6645 0.7340 0.5905 0.5762 0.0841
0.5316 0.4730 0.1728 0.1728 0.1639 0.1659 0.3926 0.3792 0.3792 0.3582
0.3243 0.3148 0.3100 0.2263 0.2353 0.2396 0.2482 0.2918 0.2669 0.2786
0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.49349705
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400898.21048817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59116387
PAW double counting = 61778.48055476 -60157.22818536
entropy T*S EENTRO = 0.00124869
eigenvalues EBANDS = -2492.41024739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64902602 eV
energy without entropy = -417.65027471 energy(sigma->0) = -417.64944225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2990
total energy-change (2. order) :-0.4593696E-04 (-0.3751927E-07)
number of electron 674.0000008 magnetization 0.0000985
augmentation part 200.1948645 magnetization 0.0006852
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.226458 electrons x Angstroem
Tr[quadrupol] -14416.811782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001500 eV
added-field ion interaction -16.853477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20026E-03 rms(broyden)= 0.19800E-03
rms(prec ) = 0.24864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
11.9574 6.1774 4.7149 2.8396 2.3450 1.8850 1.8850 1.5500 1.5500 1.4341
1.1293 1.0074 0.6809 0.6809 0.8197 0.8197 0.8533 0.6533 0.5677 0.5677
0.0783 0.4884 0.1725 0.1725 0.1639 0.1659 0.4165 0.3925 0.3817 0.3588
0.3341 0.3341 0.3143 0.3117 0.2265 0.2352 0.2395 0.2482 0.2666 0.2916
0.2773 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.79724795
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400898.28221809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59116382
PAW double counting = 61778.46725883 -60157.21494569
entropy T*S EENTRO = 0.00124749
eigenvalues EBANDS = -2491.64225680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64907195 eV
energy without entropy = -417.65031944 energy(sigma->0) = -417.64948778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3356
total energy-change (2. order) :-0.1903039E-04 (-0.4780358E-07)
number of electron 674.0000008 magnetization 0.0001553
augmentation part 200.1948134 magnetization 0.0003518
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.225792 electrons x Angstroem
Tr[quadrupol] -14417.260717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001491 eV
added-field ion interaction -8.046072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72322E-03 rms(broyden)= 0.72255E-03
rms(prec ) = 0.10590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
11.9747 6.3933 4.7397 2.8564 2.3501 1.9179 1.9179 1.6963 1.6963 1.3917
1.2313 1.0053 0.7066 0.7066 0.8888 0.8382 0.8382 0.6974 0.0315 0.6020
0.6020 0.5703 0.4728 0.4276 0.1727 0.1727 0.1637 0.1659 0.3894 0.3759
0.3586 0.3367 0.3263 0.3144 0.3115 0.2265 0.2350 0.2394 0.2476 0.2660
0.2927 0.2755 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60466211
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400898.39514517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59141488
PAW double counting = 61778.48195927 -60157.22970408
entropy T*S EENTRO = 0.00125177
eigenvalues EBANDS = -2500.33696030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64909099 eV
energy without entropy = -417.65034275 energy(sigma->0) = -417.64950824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) :-0.7367249E-05 (-0.2850088E-08)
number of electron 674.0000008 magnetization 0.0001553
augmentation part 200.1948134 magnetization 0.0003518
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.225625 electrons x Angstroem
Tr[quadrupol] -14417.465409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction -4.001028 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64970819
Ewald energy TEWEN = 350957.68279723
-Hartree energ DENC = -400898.37896180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59135089
PAW double counting = 61778.46680812 -60157.21452101
entropy T*S EENTRO = 0.00125156
eigenvalues EBANDS = -2504.39816484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64909835 eV
energy without entropy = -417.65034991 energy(sigma->0) = -417.64951554
--------------------------------------------------------------------------------------------------------
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 -73.7871 2 -73.7849 3 -73.7917 4 -73.7781 5 -73.7861
6 -73.7638 7 -73.7831 8 -73.7817 9 -73.7727 10 -73.7807
11 -73.7830 12 -73.7855 13 -73.7701 14 -73.7799 15 -73.7813
16 -73.7657 17 -74.3066 18 -74.2993 19 -74.3098 20 -74.2989
21 -74.3018 22 -74.3019 23 -74.2971 24 -74.2821 25 -74.3053
26 -74.3104 27 -74.2973 28 -74.2892 29 -74.3155 30 -74.3105
31 -74.2794 32 -74.3135 33 -74.3167 34 -74.2902 35 -74.3318
36 -74.3072 37 -74.2966 38 -74.3062 39 -74.3026 40 -74.3038
41 -74.3024 42 -74.3187 43 -74.3112 44 -74.2989 45 -74.2956
46 -74.3059 47 -74.3086 48 -74.2959 49 -73.9216 50 -73.7647
51 -73.9917 52 -73.7781 53 -73.7903 54 -73.8065 55 -73.7921
56 -73.8162 57 -73.7749 58 -73.7879 59 -73.8018 60 -73.8028
61 -73.8212 62 -73.7778 63 -73.8248 64 -73.8169 65 -41.1604
66 -40.8638 67 -39.7713 68 -40.3129 69 -77.7085 70 -76.7564
71 -76.6127 72 -76.6309 73 -94.9811
E-fermi : -0.1353 XC(G=0): -5.1584 alpha+bet : -5.3897
Fermi energy: -0.1353216740
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5707 1.00000
2 -22.2437 1.00000
3 -21.1532 1.00000
4 -21.0045 1.00000
5 -10.6795 1.00000
6 -9.8078 1.00000
7 -9.7369 1.00000
8 -9.2916 1.00000
9 -8.3787 1.00000
10 -7.9100 1.00000
11 -7.9011 1.00000
12 -7.8983 1.00000
13 -7.8956 1.00000
14 -7.8940 1.00000
15 -7.8891 1.00000
16 -7.4409 1.00000
17 -7.2623 1.00000
18 -7.2103 1.00000
19 -6.9803 1.00000
20 -6.9699 1.00000
21 -6.9644 1.00000
22 -6.8795 1.00000
23 -6.8303 1.00000
24 -6.8236 1.00000
25 -6.8224 1.00000
26 -6.8186 1.00000
27 -6.8130 1.00000
28 -6.8051 1.00000
29 -6.8027 1.00000
30 -6.7995 1.00000
31 -6.7795 1.00000
32 -6.7063 1.00000
33 -6.6876 1.00000
34 -6.3670 1.00000
35 -6.3617 1.00000
36 -6.3582 1.00000
37 -6.0773 1.00000
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48 -6.0478 1.00000
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50 -6.0444 1.00000
51 -6.0417 1.00000
52 -5.9604 1.00000
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55 -5.9092 1.00000
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58 -5.8884 1.00000
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60 -5.8851 1.00000
61 -5.7412 1.00000
62 -5.7121 1.00000
63 -5.7011 1.00000
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65 -5.6946 1.00000
66 -5.6925 1.00000
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69 -5.5718 1.00000
70 -5.5700 1.00000
71 -5.5675 1.00000
72 -5.5664 1.00000
73 -5.4626 1.00000
74 -5.2304 1.00000
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76 -5.2225 1.00000
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78 -5.2175 1.00000
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80 -5.1373 1.00000
81 -5.1283 1.00000
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83 -5.0954 1.00000
84 -5.0619 1.00000
85 -5.0605 1.00000
86 -5.0580 1.00000
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88 -5.0260 1.00000
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90 -5.0202 1.00000
91 -5.0183 1.00000
92 -5.0139 1.00000
93 -5.0118 1.00000
94 -5.0067 1.00000
95 -4.7729 1.00000
96 -4.6325 1.00000
97 -4.6137 1.00000
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99 -4.6041 1.00000
100 -4.6006 1.00000
101 -4.5862 1.00000
102 -4.5659 1.00000
103 -4.5626 1.00000
104 -4.5601 1.00000
105 -4.5543 1.00000
106 -4.5515 1.00000
107 -4.5470 1.00000
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111 -4.5365 1.00000
112 -4.5301 1.00000
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114 -4.4187 1.00000
115 -4.4177 1.00000
116 -4.4154 1.00000
117 -4.4097 1.00000
118 -4.4062 1.00000
119 -4.3658 1.00000
120 -4.2346 1.00000
121 -4.1371 1.00000
122 -4.1321 1.00000
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124 -4.1215 1.00000
125 -4.1186 1.00000
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127 -4.1139 1.00000
128 -4.1107 1.00000
129 -4.0474 1.00000
130 -4.0422 1.00000
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132 -4.0078 1.00000
133 -3.9932 1.00000
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208 -2.8697 1.00000
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215 -2.8019 1.00000
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218 -2.6520 1.00000
219 -2.4353 1.00000
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221 -2.4278 1.00000
222 -2.4249 1.00000
223 -2.4218 1.00000
224 -2.4160 1.00000
225 -2.3667 1.00000
226 -2.3621 1.00000
227 -2.3616 1.00000
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229 -2.3560 1.00000
230 -2.3531 1.00000
231 -2.3089 1.00000
232 -2.3041 1.00000
233 -2.2993 1.00000
234 -2.2471 1.00000
235 -2.2393 1.00000
236 -2.2214 1.00000
237 -2.1629 1.00000
238 -2.1595 1.00000
239 -2.1582 1.00000
240 -2.1508 1.00000
241 -2.1502 1.00000
242 -2.1361 1.00000
243 -2.0753 1.00000
244 -2.0720 1.00000
245 -2.0700 1.00000
246 -2.0673 1.00000
247 -2.0407 1.00000
248 -1.9670 1.00000
249 -1.7931 1.00000
250 -1.7845 1.00000
251 -1.7791 1.00000
252 -1.7625 1.00000
253 -1.7606 1.00000
254 -1.7583 1.00000
255 -1.7229 1.00000
256 -1.7118 1.00000
257 -1.7071 1.00000
258 -1.6917 1.00000
259 -1.6868 1.00000
260 -1.6847 1.00000
261 -1.6811 1.00000
262 -1.6754 1.00000
263 -1.6541 1.00000
264 -1.6522 1.00000
265 -1.6493 1.00000
266 -1.6458 1.00000
267 -1.6431 1.00000
268 -1.6374 1.00000
269 -1.4875 1.00000
270 -1.4838 1.00000
271 -1.4812 1.00000
272 -1.4689 1.00000
273 -1.4605 1.00000
274 -1.4569 1.00000
275 -1.4272 1.00000
276 -1.4221 1.00000
277 -1.4117 1.00000
278 -1.4072 1.00000
279 -1.3949 1.00000
280 -1.3759 1.00000
281 -1.3593 1.00000
282 -1.3559 1.00000
283 -1.3533 1.00000
284 -1.3464 1.00000
285 -1.3273 1.00000
286 -1.3201 1.00000
287 -1.3065 1.00000
288 -1.2092 1.00000
289 -1.2046 1.00000
290 -1.1937 1.00000
291 -1.1904 1.00000
292 -1.1886 1.00000
293 -1.1837 1.00000
294 -1.1743 1.00000
295 -1.0906 1.00000
296 -1.0839 1.00000
297 -1.0788 1.00000
298 -0.9061 1.00000
299 -0.8996 1.00000
300 -0.8606 1.00000
301 -0.6945 1.00000
302 -0.6868 1.00000
303 -0.6749 1.00000
304 -0.6693 1.00000
305 -0.6660 1.00000
306 -0.6640 1.00000
307 -0.6127 1.00000
308 -0.6088 1.00000
309 -0.5709 1.00000
310 -0.4814 1.00000
311 -0.4735 1.00000
312 -0.4702 1.00000
313 -0.4649 1.00000
314 -0.4432 1.00000
315 -0.4082 1.00000
316 -0.3595 1.00000
317 -0.3479 1.00000
318 -0.3039 1.00001
319 -0.2717 1.00040
320 -0.2685 1.00054
321 -0.2645 1.00079
322 -0.1636 0.90379
323 -0.1561 0.81997
324 -0.1112 0.14017
325 -0.1086 0.11176
326 -0.0989 0.03080
327 -0.0960 0.01354
328 -0.0950 0.00836
329 -0.0918 -0.00575
330 -0.0897 -0.01359
331 -0.0877 -0.01956
332 -0.0856 -0.02455
333 -0.0850 -0.02576
334 -0.0785 -0.03414
335 -0.0641 -0.03087
336 -0.0362 -0.00848
337 -0.0346 -0.00762
338 -0.0321 -0.00646
339 0.1014 -0.00000
340 0.1191 -0.00000
341 0.1246 -0.00000
342 0.1293 -0.00000
343 0.1441 -0.00000
344 0.1467 -0.00000
345 0.1471 -0.00000
346 0.1558 -0.00000
347 0.1609 -0.00000
348 0.1640 -0.00000
349 0.1654 -0.00000
350 0.1695 -0.00000
351 0.1724 -0.00000
352 0.1975 -0.00000
353 0.2788 -0.00000
354 0.4328 -0.00000
355 0.4393 -0.00000
356 0.4470 -0.00000
357 0.4790 -0.00000
358 0.4795 -0.00000
359 0.4805 -0.00000
360 0.5516 -0.00000
361 0.8051 -0.00000
362 0.8110 -0.00000
363 0.8334 -0.00000
364 0.8852 -0.00000
365 1.9269 0.00000
366 1.9292 0.00000
367 1.9319 0.00000
368 1.9332 0.00000
369 1.9335 0.00000
370 1.9347 0.00000
371 2.1869 0.00000
372 2.2013 0.00000
373 2.2250 0.00000
374 2.2364 0.00000
375 2.2465 0.00000
376 2.2606 0.00000
377 2.2655 0.00000
378 2.2740 0.00000
379 2.4015 0.00000
380 2.4527 0.00000
381 2.4584 0.00000
382 2.4640 0.00000
383 2.4684 0.00000
384 2.4806 0.00000
385 2.5153 0.00000
386 2.5974 0.00000
387 2.6049 0.00000
388 2.6255 0.00000
389 2.9374 0.00000
390 2.9409 0.00000
391 2.9540 0.00000
392 3.5380 0.00000
393 3.5615 0.00000
394 3.5689 0.00000
395 3.5791 0.00000
396 3.6144 0.00000
397 3.6630 0.00000
398 4.2213 0.00000
399 4.3798 0.00000
400 4.4129 0.00000
401 4.5292 0.00000
402 4.5495 0.00000
403 4.6294 0.00000
404 4.7421 0.00000
405 5.0517 0.00000
406 5.1946 0.00000
407 5.2330 0.00000
408 5.3362 0.00000
409 5.3936 0.00000
410 5.4140 0.00000
411 5.4382 0.00000
412 5.4638 0.00000
413 5.5063 0.00000
414 5.5444 0.00000
415 5.7277 0.00000
416 5.8214 0.00000
417 5.8845 0.00000
418 5.9265 0.00000
419 5.9310 0.00000
420 5.9592 0.00000
421 6.0291 0.00000
422 6.0812 0.00000
423 6.1005 0.00000
424 6.2813 0.00000
425 6.3076 0.00000
426 6.4020 0.00000
427 6.4332 0.00000
428 6.4539 0.00000
429 6.5223 0.00000
430 6.5395 0.00000
431 6.6053 0.00000
432 6.7360 0.00000
433 6.7720 0.00000
434 6.7942 0.00000
435 6.8433 0.00000
436 6.8586 0.00000
437 6.9169 0.00000
438 7.0524 0.00000
439 7.1306 0.00000
440 7.1878 0.00000
441 7.2131 0.00000
442 7.2396 0.00000
443 7.2495 0.00000
444 7.2721 0.00000
445 7.2917 0.00000
446 7.3372 0.00000
447 7.4090 0.00000
448 7.4435 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5706 1.00000
2 -22.2437 1.00000
3 -21.1531 1.00000
4 -21.0044 1.00000
5 -10.6794 1.00000
6 -9.8068 1.00000
7 -9.4942 1.00000
8 -9.2912 1.00000
9 -8.8143 1.00000
10 -8.2068 1.00000
11 -8.2018 1.00000
12 -8.1387 1.00000
13 -7.5181 1.00000
14 -7.4205 1.00000
15 -7.3136 1.00000
16 -7.3109 1.00000
17 -7.1837 1.00000
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26 -6.7400 1.00000
27 -6.7083 1.00000
28 -6.6915 1.00000
29 -6.6396 1.00000
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35 -6.4650 1.00000
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168 -3.3794 1.00000
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soft charge-density along one line, spin component 1
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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) -37.66084
E6 (eV) : -19.9064
E8 (eV) : -17.7545
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386630.60601385814.16848************ -274.73886 129.63916 179.40955
Hartree396852.01873396198.45632************ -144.42605 106.53034 185.53509
E(xc) -2990.44962 -2991.15028 -3010.43143 -0.50655 0.10030 -0.11003
Local ************************801446.54601 396.63791 -230.52137 -365.23464
n-local 307.38275 307.80931 242.43007 -0.48245 -0.57931 -0.79024
augment 3335.72551 3336.71671 3451.71618 0.89486 -0.83064 -0.07098
Kinetic 9847.66856 9853.64824 10182.70497 21.70813 -4.58932 1.30362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62886 -39.56114 -26.61216 0.00931 -0.01005 -0.03666
-------------------------------------------------------------------------------------
Total -65.82093 -66.30510 0.34791 -0.90369 -0.26089 0.00572
in kB -34.09899 -34.34982 0.18024 -0.46817 -0.13515 0.00296
external pressure = -22.76 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.632E+01 -.419E+01 -.773E+03 -.633E+01 0.417E+01 0.772E+03 0.519E-02 0.151E-01 0.374E+00 -.526E-04 -.444E-03 0.439E-01
-.510E+00 0.157E+02 -.771E+03 0.557E+00 -.156E+02 0.771E+03 -.547E-01 -.132E-01 0.429E+00 -.524E-03 0.156E-03 0.436E-01
-.137E+01 -.204E+01 -.782E+03 0.139E+01 0.205E+01 0.781E+03 -.989E-02 -.109E-01 0.414E+00 -.367E-03 -.240E-03 0.438E-01
0.485E+01 0.106E+02 -.777E+03 -.486E+01 -.106E+02 0.776E+03 0.849E-02 0.221E-01 0.389E+00 -.333E-03 0.198E-03 0.443E-01
0.683E+01 -.674E+01 -.773E+03 -.680E+01 0.676E+01 0.772E+03 -.345E-01 -.109E-01 0.445E+00 -.180E-03 -.553E-03 0.437E-01
-.141E+02 -.819E+01 -.768E+03 0.140E+02 0.817E+01 0.768E+03 0.217E-01 0.103E-01 0.387E+00 0.250E-03 0.361E-04 0.431E-01
-.160E+02 0.128E+02 -.745E+03 0.160E+02 -.128E+02 0.744E+03 0.171E-01 0.468E-01 0.388E+00 0.639E-04 0.391E-03 0.430E-01
-.719E+01 -.143E+02 -.737E+03 0.720E+01 0.143E+02 0.737E+03 -.277E-02 -.271E-02 0.253E+00 0.767E-05 -.676E-05 0.426E-01
-.664E+01 0.522E+01 -.772E+03 0.666E+01 -.527E+01 0.772E+03 0.794E-03 0.438E-01 0.475E+00 0.460E-03 0.317E-03 0.441E-01
-.705E+01 -.122E+02 -.775E+03 0.704E+01 0.122E+02 0.774E+03 0.125E-01 0.135E-01 0.425E+00 0.161E-03 0.105E-03 0.436E-01
0.395E-01 -.707E+00 -.780E+03 -.772E-01 0.728E+00 0.779E+03 0.529E-01 -.692E-02 0.440E+00 0.461E-03 0.320E-03 0.446E-01
0.142E+01 -.179E+02 -.762E+03 -.147E+01 0.180E+02 0.761E+03 0.490E-01 -.125E-01 0.470E+00 0.386E-03 -.215E-03 0.436E-01
-.456E+01 0.437E+01 -.781E+03 0.457E+01 -.436E+01 0.781E+03 0.669E-02 -.318E-03 0.352E+00 0.396E-03 0.328E-03 0.439E-01
-.251E+02 0.371E+02 -.239E+04 0.255E+02 -.375E+02 0.239E+04 -.334E+00 0.327E+00 0.224E+01 -.393E-03 -.152E-03 0.143E-01
0.170E+02 0.783E+02 -.258E+04 -.169E+02 -.786E+02 0.258E+04 -.109E+00 0.299E+00 0.991E+00 -.910E-03 -.179E-03 0.138E-01
0.766E+02 0.483E+02 -.247E+04 -.770E+02 -.487E+02 0.247E+04 0.326E+00 0.390E+00 0.251E+01 -.914E-03 -.373E-03 0.126E-01
-.291E+02 0.631E+02 -.259E+04 0.292E+02 -.632E+02 0.259E+04 -.350E-01 0.563E-01 0.646E+00 0.170E-03 -.123E-03 0.138E-01
0.169E+02 -.907E+02 -.250E+04 -.167E+02 0.913E+02 0.250E+04 -.232E+00 -.559E+00 0.912E+00 -.382E-03 0.616E-04 0.143E-01
0.725E+01 -.248E+02 -.263E+04 -.727E+01 0.248E+02 0.263E+04 0.268E-01 -.670E-02 0.893E+00 0.211E-03 -.269E-04 0.140E-01
0.500E+02 -.453E+02 -.258E+04 -.502E+02 0.455E+02 0.258E+04 0.163E+00 -.223E+00 0.823E+00 -.339E-03 -.618E-03 0.142E-01
0.483E+01 0.100E+02 -.263E+04 -.483E+01 -.100E+02 0.263E+04 -.661E-02 0.343E-01 0.963E+00 -.411E-03 -.318E-03 0.139E-01
0.260E+02 0.326E+02 -.262E+04 -.261E+02 -.329E+02 0.262E+04 0.129E+00 0.288E+00 0.114E+01 -.139E-03 0.261E-03 0.136E-01
0.248E+02 0.118E+02 -.261E+04 -.251E+02 -.118E+02 0.261E+04 0.287E+00 0.286E-01 0.112E+01 0.408E-03 -.325E-03 0.135E-01
-.148E+02 0.176E+02 -.263E+04 0.147E+02 -.176E+02 0.263E+04 0.270E-01 0.184E-02 0.963E+00 0.891E-03 0.300E-03 0.137E-01
-.679E+02 0.158E+02 -.256E+04 0.681E+02 -.158E+02 0.256E+04 -.968E-01 -.278E-01 0.680E+00 0.925E-03 -.828E-04 0.135E-01
-.839E+01 -.747E+01 -.263E+04 0.838E+01 0.743E+01 0.263E+04 0.144E-01 0.618E-01 0.984E+00 -.171E-03 0.420E-03 0.136E-01
-.513E+02 -.718E+02 -.256E+04 0.514E+02 0.718E+02 0.256E+04 -.339E-01 0.640E-01 0.259E+00 0.363E-03 0.550E-03 0.133E-01
-.382E+01 -.433E+02 -.262E+04 0.386E+01 0.432E+02 0.262E+04 -.321E-01 0.814E-01 0.946E+00 0.372E-03 0.697E-03 0.137E-01
-.194E+02 -.249E+02 -.262E+04 0.193E+02 0.249E+02 0.262E+04 0.857E-01 0.299E-01 0.977E+00 0.378E-03 -.857E-04 0.136E-01
-.582E+02 0.831E+02 -.289E+03 0.632E+02 -.897E+02 0.289E+03 -.502E+01 0.651E+01 0.792E-02 -.580E-04 0.393E-04 -.126E-02
-.561E+02 -.733E+02 -.274E+03 0.605E+02 0.795E+02 0.272E+03 -.445E+01 -.617E+01 0.198E+01 -.481E-04 -.279E-04 -.118E-02
-.358E+02 0.102E+02 -.312E+03 0.429E+02 -.109E+02 0.313E+03 -.735E+01 0.759E+00 -.121E+01 -.249E-03 0.181E-04 -.126E-02
0.386E+02 -.879E+02 -.319E+03 -.406E+02 0.957E+02 0.320E+03 0.199E+01 -.786E+01 -.970E+00 0.136E-04 -.229E-03 -.126E-02
-.187E-01 0.305E+02 -.173E+04 -.385E+02 -.289E+02 0.174E+04 0.390E+02 -.180E+01 -.808E+01 -.367E-03 -.292E-04 -.777E-02
0.163E+03 0.439E+02 -.186E+04 -.189E+03 -.772E+02 0.186E+04 0.256E+02 0.331E+02 0.170E+01 -.317E-03 -.447E-04 -.798E-02
-.319E+03 0.289E+02 -.147E+04 0.368E+03 -.277E+02 0.146E+04 -.484E+02 -.157E+01 0.105E+02 0.321E-04 0.407E-04 -.763E-02
0.152E+03 -.253E+03 -.149E+04 -.178E+03 0.297E+03 0.150E+04 0.254E+02 -.434E+02 -.761E+00 -.214E-03 0.595E-04 -.766E-02
0.817E+02 0.223E+03 -.155E+04 -.848E+02 -.229E+03 0.156E+04 0.344E+01 0.580E+01 -.225E+01 -.110E-03 0.126E-03 -.761E-02
-----------------------------------------------------------------------------------------------
-.303E+02 0.141E+02 -.217E+01 -.398E-12 -.171E-12 -.932E-11 0.303E+02 -.141E+02 0.411E+00 -.128E-02 -.197E-06 0.177E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05189 6.38767 29.05066 -0.002234 -0.000315 0.007051
9.66707 8.78573 29.04886 -0.001248 0.000799 0.000543
8.28218 6.38764 29.05182 0.001812 0.003750 0.010101
6.89542 8.78761 29.04644 -0.000509 0.000010 0.001148
12.43886 3.98513 0.00114 0.003486 0.000751 0.018709
11.05247 1.58602 29.04837 0.001686 0.004698 0.015992
9.66741 3.98556 29.04751 0.001399 0.000710 0.006700
2.73729 1.58692 0.00060 0.005009 0.005809 0.021636
15.21027 8.78848 29.04925 -0.001284 0.000681 -0.000574
13.82371 6.38754 29.05219 -0.004172 -0.003631 0.010365
12.43867 8.78704 29.04814 0.000105 -0.000280 0.003484
5.50999 6.38750 0.00060 0.000919 0.001583 0.006886
8.28253 1.58489 29.04872 0.001021 0.001397 0.011512
6.89601 3.98592 0.00030 -0.002750 0.000195 0.001649
5.50960 1.58492 0.00042 -0.007289 -0.000550 0.015787
4.12302 3.98596 29.05075 -0.004623 -0.001479 0.021283
12.43852 7.18330 2.29471 -0.001286 0.000095 -0.035653
11.05484 4.78497 2.29328 -0.003952 -0.000985 -0.028497
9.66750 7.18492 2.29976 0.004159 -0.001609 -0.035275
13.82900 4.78200 2.30487 -0.005915 -0.001615 -0.028576
11.05152 9.58565 2.29428 0.003900 -0.002436 -0.033791
4.12403 2.38959 2.30605 0.007943 -0.005812 -0.007922
8.28353 9.58745 2.29130 0.003443 -0.003322 -0.032308
12.44992 2.39017 2.30520 -0.001324 -0.006700 -0.028011
8.28112 4.78563 2.29388 0.009310 -0.010014 -0.045733
6.89661 7.18509 2.29547 0.004904 0.001622 -0.046429
5.50704 4.78320 2.30004 0.010334 -0.000368 -0.057803
15.21044 7.18031 2.29381 -0.005001 0.013280 -0.053744
9.66934 2.38454 2.29505 0.002422 0.004467 -0.028433
13.82499 9.58706 2.29440 -0.003458 0.002612 -0.036762
6.88955 2.38735 2.29600 0.009888 -0.011980 -0.042548
16.59842 9.58761 2.29218 0.006062 0.014385 -0.046597
5.50306 3.18262 4.56238 -0.013830 0.006806 -0.002628
4.12630 5.58133 4.55808 0.004452 -0.006725 0.001805
2.75648 3.18811 4.58824 -0.002859 0.006845 0.022066
12.43705 5.57911 4.55133 -0.005146 0.001813 -0.008805
6.89962 0.78193 4.54917 -0.007509 0.002036 -0.008820
11.05621 7.98147 4.54956 0.002919 0.000490 -0.012575
4.12403 0.77626 4.55180 -0.004304 -0.003935 0.001206
13.82836 7.98467 4.54361 0.000621 0.010732 -0.025465
9.66746 5.57673 4.55423 0.004250 -0.004354 -0.012221
8.28546 3.17467 4.54149 0.010567 -0.011418 -0.039832
6.90128 5.58372 4.54674 0.014615 0.025598 -0.058999
11.05760 3.17763 4.54766 0.016011 -0.004731 -0.009028
8.28020 7.98159 4.55027 0.000544 0.009698 -0.017672
1.35271 0.78252 4.54725 0.015556 0.013816 -0.002499
5.50810 7.98767 4.54028 -0.000186 0.030979 -0.049950
9.66947 0.78103 4.55348 0.010435 0.007832 -0.018131
6.91420 3.96838 6.79200 -0.019913 0.007342 -0.024421
5.51516 1.55660 6.84150 -0.022188 -0.003223 0.034371
4.12168 3.98913 6.89867 -0.054644 0.018317 0.111766
8.28782 1.56848 6.85608 0.003859 -0.014381 0.025245
5.52667 6.40340 6.81829 -0.025834 0.029666 -0.006092
15.21232 8.77859 6.84709 0.001320 0.017890 0.028238
13.81261 6.39134 6.82946 -0.001977 0.024359 0.034194
12.44121 8.77433 6.84436 -0.005268 0.006028 0.034582
2.73455 1.55791 6.84586 0.009970 0.020631 0.059764
12.42453 3.97474 6.84610 0.002668 0.010072 0.053871
11.05374 1.57236 6.84704 0.007250 0.005815 0.037308
9.67631 3.97380 6.85070 0.016001 0.005752 0.022318
9.66847 8.76839 6.84529 0.001960 0.016023 0.037732
8.29175 6.37710 6.86430 0.034213 0.037044 -0.011662
6.89944 8.77408 6.84389 0.009273 0.024841 0.029563
11.04991 6.37433 6.84767 0.006296 0.011724 0.037580
7.59911 3.54009 9.42757 -0.036304 -0.090434 -0.274282
7.56502 5.07247 9.18337 -0.153465 0.012588 -0.033206
5.35456 4.37448 9.36155 -0.224319 0.025577 -0.157343
4.15888 5.39509 9.31664 -0.063900 -0.092985 -0.110720
6.98731 4.30618 9.42976 0.523800 -0.240111 -0.091545
4.37195 4.44545 9.20169 -0.204858 -0.167747 0.104639
8.68446 4.32287 11.59913 0.144804 -0.325249 0.284860
6.56275 5.51699 11.93721 -0.398257 0.174675 0.361067
7.26850 4.25729 11.91738 0.370621 0.394555 0.089534
-----------------------------------------------------------------------------------
total drift: 0.000294 0.000443 0.009561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3099375531 eV
energy without entropy= -455.3111891135 energy(sigma->0) = -455.31035474
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.197 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.838
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.838
38 0.365 0.273 7.198 7.836
39 0.365 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.198 7.836
42 0.367 0.276 7.197 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.212 7.810
50 0.374 0.213 7.210 7.798
51 0.352 0.226 7.181 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.201 7.794
55 0.377 0.216 7.210 7.804
56 0.376 0.217 7.200 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.205 7.799
61 0.377 0.217 7.199 7.793
62 0.378 0.218 7.208 7.805
63 0.377 0.217 7.199 7.794
64 0.377 0.217 7.200 7.794
65 1.158 0.626 0.353 2.137
66 1.138 0.618 0.343 2.100
67 1.149 0.720 0.345 2.214
68 1.168 0.621 0.348 2.137
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.521 0.699 0.111 1.330
--------------------------------------------------
tot 29.43 21.46 462.34 513.22
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): 4739.390
User time (sec): 4512.543
System time (sec): 226.846
Elapsed time (sec): 4742.938
Maximum memory used (kb): 216328.
Average memory used (kb): N/A
Minor page faults: 207366
Major page faults: 6
Voluntary context switches: 3649