iterations/neb3_max1_image05_iter21_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 2024.10.14 22:31:44
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 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.82 18 2.82
19 2.82
2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.82 21 2.82
19 2.83
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.82 26 2.82
19 2.82
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.82 23 2.82
26 2.82
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.78 18 2.82 24 2.82
20 2.84
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.82 32 2.82
24 2.84
7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.82 18 2.82
29 2.82
8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.78 23 2.82 24 2.82
22 2.83
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.82 32 2.82
28 2.84
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.78 17 2.82 28 2.82
20 2.84
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.82 30 2.82
17 2.83
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.82 28 2.82
27 2.83
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.82 29 2.82
31 2.83
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.82 31 2.82
27 2.83
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.78 31 2.82 21 2.82
22 2.84
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.83 22 2.83
20 2.83
17 0.750 0.750 0.079- 38 2.75 40 2.75 36 2.75 18 2.77 19 2.77 28 2.77 21 2.78 30 2.78
20 2.78 10 2.82 1 2.82 11 2.83
18 0.750 0.500 0.079- 41 2.75 36 2.75 44 2.75 17 2.77 19 2.77 24 2.77 25 2.77 29 2.78
20 2.78 5 2.82 1 2.82 7 2.82
19 0.500 0.750 0.079- 45 2.74 38 2.75 41 2.75 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 1 2.82 3 2.82 2 2.83
20 0.001 0.499 0.079- 36 2.74 34 2.75 35 2.75 22 2.75 27 2.76 24 2.76 28 2.76 18 2.78
17 2.78 16 2.83 5 2.84 10 2.84
21 0.500 1.000 0.079- 39 2.75 37 2.75 38 2.75 23 2.77 19 2.77 31 2.77 17 2.78 30 2.78
22 2.78 2 2.82 15 2.82 11 2.82
22 0.249 0.251 0.079- 33 2.74 39 2.75 35 2.75 20 2.75 24 2.75 27 2.76 31 2.76 23 2.77
21 2.78 16 2.83 8 2.83 15 2.84
23 0.250 0.000 0.079- 46 2.75 39 2.75 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.78 2 2.82 8 2.82 4 2.82
24 0.001 0.251 0.079- 44 2.74 46 2.74 22 2.75 20 2.76 35 2.76 23 2.77 18 2.77 29 2.78
32 2.78 8 2.82 5 2.82 6 2.84
25 0.500 0.500 0.079- 43 2.75 41 2.75 42 2.75 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78
27 2.78 3 2.82 14 2.82 7 2.82
26 0.250 0.750 0.079- 47 2.75 45 2.75 43 2.75 25 2.77 19 2.77 23 2.77 28 2.77 32 2.78
27 2.78 3 2.82 12 2.82 4 2.82
27 0.250 0.500 0.079- 43 2.75 34 2.75 33 2.75 20 2.76 22 2.76 28 2.76 31 2.76 26 2.78
25 2.78 16 2.83 14 2.83 12 2.83
28 0.001 0.749 0.079- 40 2.74 47 2.74 27 2.76 34 2.76 20 2.76 17 2.77 26 2.77 30 2.78
32 2.78 12 2.82 10 2.82 9 2.84
29 0.751 0.250 0.079- 42 2.74 44 2.75 48 2.76 32 2.76 30 2.77 18 2.78 25 2.78 24 2.78
31 2.79 6 2.82 13 2.82 7 2.82
30 0.750 0.000 0.079- 37 2.74 40 2.75 48 2.75 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78
28 2.78 9 2.82 13 2.82 11 2.82
31 0.499 0.250 0.079- 42 2.74 37 2.75 33 2.75 27 2.76 22 2.76 21 2.77 25 2.78 30 2.78
29 2.79 15 2.82 14 2.82 13 2.83
32 1.000 0.000 0.079- 46 2.75 47 2.75 48 2.75 29 2.76 30 2.77 23 2.78 26 2.78 24 2.78
28 2.78 6 2.82 9 2.82 4 2.82
33 0.333 0.333 0.156- 22 2.74 27 2.75 35 2.75 31 2.75 34 2.76 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.81
34 0.084 0.582 0.156- 20 2.75 27 2.75 35 2.75 33 2.76 28 2.76 43 2.77 36 2.77 40 2.78
47 2.78 53 2.79 55 2.79 51 2.82
35 0.085 0.334 0.157- 22 2.75 33 2.75 20 2.75 34 2.75 24 2.76 36 2.77 39 2.77 44 2.78
46 2.78 58 2.78 57 2.79 51 2.80
36 0.834 0.583 0.156- 20 2.74 18 2.75 17 2.75 38 2.77 41 2.77 35 2.77 44 2.77 34 2.77
40 2.77 55 2.79 58 2.79 64 2.80
37 0.584 0.083 0.156- 30 2.74 31 2.75 21 2.75 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.80 52 2.81
38 0.584 0.833 0.156- 19 2.75 17 2.75 21 2.75 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 56 2.79 61 2.79 64 2.80
39 0.334 0.083 0.156- 21 2.75 22 2.75 23 2.75 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.80
40 0.834 0.833 0.156- 28 2.74 17 2.75 30 2.75 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77
34 2.78 55 2.79 56 2.80 54 2.80
41 0.584 0.582 0.156- 19 2.75 18 2.75 25 2.75 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.80
42 0.584 0.332 0.156- 29 2.74 31 2.74 25 2.75 49 2.76 37 2.76 48 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.81
43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.75 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.74 29 2.75 18 2.75 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.334 0.833 0.156- 19 2.74 26 2.75 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.79 62 2.81
46 0.084 0.083 0.156- 24 2.74 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.78 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.74 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.75 30 2.75 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.79 54 2.80
49 0.420 0.415 0.234- 66 2.58 60 2.75 62 2.76 42 2.76 52 2.76 33 2.77 43 2.78 53 2.79
51 2.80 50 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 39 2.79 57 2.79 49 2.80
33 2.80
51 0.168 0.415 0.236- 68 2.66 67 2.72 57 2.79 50 2.79 58 2.79 49 2.80 55 2.80 53 2.80
35 2.80 33 2.81 34 2.82
52 0.668 0.165 0.235- 49 2.76 59 2.77 54 2.77 50 2.77 56 2.77 60 2.77 48 2.79 37 2.81
42 2.81
53 0.168 0.667 0.234- 63 2.75 62 2.76 54 2.77 34 2.79 43 2.79 47 2.79 49 2.79 55 2.79
51 2.80
54 0.918 0.916 0.235- 52 2.77 53 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 40 2.79
51 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.79 40 2.80
37 2.80
57 0.168 0.163 0.234- 63 2.75 61 2.76 59 2.77 46 2.78 51 2.79 39 2.79 50 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.79
57 2.80
59 0.918 0.165 0.235- 52 2.77 57 2.77 58 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.79 45 2.79
39 2.80
62 0.418 0.666 0.235- 61 2.76 49 2.76 53 2.76 64 2.76 63 2.77 60 2.77 41 2.80 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.80
65 0.477 0.349 0.331- 69 1.02 66 1.66 67 2.22
66 0.397 0.516 0.315- 69 1.06 65 1.66 67 2.26 49 2.58
67 0.250 0.431 0.323- 70 1.02 69 1.50 68 1.58 65 2.22 66 2.26 51 2.72
68 0.086 0.509 0.321- 70 0.96 67 1.58 51 2.66
69 0.382 0.437 0.329- 65 1.02 66 1.06 67 1.50
70 0.167 0.420 0.314- 68 0.96 67 1.02
71 0.525 0.473 0.405-
72 0.287 0.597 0.429-
73 0.403 0.466 0.424-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666636550 0.666862590 0.998896390
0.416791460 0.916697970 0.998888680
0.416798930 0.666851360 0.998915790
0.166729270 0.916804910 0.998751080
0.916649370 0.416675080 0.998903720
0.916513500 0.166610010 0.998721320
0.666758260 0.416727870 0.998754310
0.166640030 0.166720120 0.998895700
0.916559530 0.917137880 0.998772810
0.916579930 0.667040830 0.998912990
0.666753780 0.916825460 0.998759030
0.166685620 0.666986620 0.998938680
0.667106330 0.166622210 0.998735810
0.416963960 0.416727870 0.998931210
0.416991100 0.166644910 0.998910940
0.166737350 0.416791550 0.998784580
0.750252760 0.749641470 0.078803490
0.750267620 0.500209550 0.078762380
0.500221540 0.749931000 0.079066990
0.001169410 0.499326750 0.079428070
0.499900010 0.999980490 0.078771650
0.249409510 0.250865720 0.079316030
0.250378950 0.000097370 0.078710970
0.001021250 0.250781120 0.079098060
0.500083650 0.500312810 0.078729960
0.250356890 0.749999820 0.078760070
0.249604420 0.499503330 0.079226210
0.000756880 0.748726670 0.078942900
0.750665550 0.249582920 0.078758900
0.750269390 0.000247340 0.078770780
0.498974070 0.250478570 0.078900500
0.999969560 0.000300290 0.078706890
0.332789090 0.333207810 0.156204240
0.084351170 0.582049300 0.156448990
0.084555160 0.333524230 0.156644470
0.833816040 0.582900040 0.155874960
0.584160290 0.083078150 0.155670130
0.584153100 0.832955580 0.155770310
0.334005020 0.082605430 0.155791390
0.834189390 0.832929940 0.155651570
0.584088790 0.582463970 0.155887060
0.584498940 0.332252520 0.155507960
0.333933560 0.583096900 0.155724750
0.834279660 0.332593780 0.155662870
0.333633950 0.832921230 0.155827030
0.083553260 0.083145700 0.155621430
0.083392910 0.833183220 0.155596400
0.833964090 0.082872740 0.155998090
0.419934790 0.415365640 0.233574610
0.419631480 0.163288550 0.234419990
0.168327370 0.414552980 0.236110490
0.668304340 0.165166740 0.235084240
0.167977280 0.667075070 0.234452910
0.917709740 0.915707210 0.234810060
0.916207900 0.666830010 0.234619810
0.668047450 0.915244660 0.234696210
0.168098730 0.163414250 0.234468450
0.915989280 0.415643240 0.234580400
0.917648100 0.165290070 0.234804380
0.668024080 0.415423650 0.234880130
0.418133140 0.914725680 0.234738260
0.418058880 0.665520640 0.235280140
0.167876210 0.915276070 0.234677450
0.667368600 0.665605920 0.234827430
0.477229090 0.349416770 0.331123710
0.396649960 0.515762720 0.315219670
0.249870870 0.430948840 0.323021370
0.085969970 0.508682690 0.321138450
0.381520330 0.436679460 0.329472900
0.167006710 0.420193570 0.314007070
0.525456940 0.472946840 0.404602280
0.287192900 0.596929830 0.428832650
0.403369120 0.466135310 0.424229850
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 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 13.205630 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 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)
0.66663655 0.66686259 0.99889639
0.41679146 0.91669797 0.99888868
0.41679893 0.66685136 0.99891579
0.16672927 0.91680491 0.99875108
0.91664937 0.41667508 0.99890372
0.91651350 0.16661001 0.99872132
0.66675826 0.41672787 0.99875431
0.16664003 0.16672012 0.99889570
0.91655953 0.91713788 0.99877281
0.91657993 0.66704083 0.99891299
0.66675378 0.91682546 0.99875903
0.16668562 0.66698662 0.99893868
0.66710633 0.16662221 0.99873581
0.41696396 0.41672787 0.99893121
0.41699110 0.16664491 0.99891094
0.16673735 0.41679155 0.99878458
0.75025276 0.74964147 0.07880349
0.75026762 0.50020955 0.07876238
0.50022154 0.74993100 0.07906699
0.00116941 0.49932675 0.07942807
0.49990001 0.99998049 0.07877165
0.24940951 0.25086572 0.07931603
0.25037895 0.00009737 0.07871097
0.00102125 0.25078112 0.07909806
0.50008365 0.50031281 0.07872996
0.25035689 0.74999982 0.07876007
0.24960442 0.49950333 0.07922621
0.00075688 0.74872667 0.07894290
0.75066555 0.24958292 0.07875890
0.75026939 0.00024734 0.07877078
0.49897407 0.25047857 0.07890050
0.99996956 0.00030029 0.07870689
0.33278909 0.33320781 0.15620424
0.08435117 0.58204930 0.15644899
0.08455516 0.33352423 0.15664447
0.83381604 0.58290004 0.15587496
0.58416029 0.08307815 0.15567013
0.58415310 0.83295558 0.15577031
0.33400502 0.08260543 0.15579139
0.83418939 0.83292994 0.15565157
0.58408879 0.58246397 0.15588706
0.58449894 0.33225252 0.15550796
0.33393356 0.58309690 0.15572475
0.83427966 0.33259378 0.15566287
0.33363395 0.83292123 0.15582703
0.08355326 0.08314570 0.15562143
0.08339291 0.83318322 0.15559640
0.83396409 0.08287274 0.15599809
0.41993479 0.41536564 0.23357461
0.41963148 0.16328855 0.23441999
0.16832737 0.41455298 0.23611049
0.66830434 0.16516674 0.23508424
0.16797728 0.66707507 0.23445291
0.91770974 0.91570721 0.23481006
0.91620790 0.66683001 0.23461981
0.66804745 0.91524466 0.23469621
0.16809873 0.16341425 0.23446845
0.91598928 0.41564324 0.23458040
0.91764810 0.16529007 0.23480438
0.66802408 0.41542365 0.23488013
0.41813314 0.91472568 0.23473826
0.41805888 0.66552064 0.23528014
0.16787621 0.91527607 0.23467745
0.66736860 0.66560592 0.23482743
0.47722909 0.34941677 0.33112371
0.39664996 0.51576272 0.31521967
0.24987087 0.43094884 0.32302137
0.08596997 0.50868269 0.32113845
0.38152033 0.43667946 0.32947290
0.16700671 0.42019357 0.31400707
0.52545694 0.47294684 0.40460228
0.28719290 0.59692983 0.42883265
0.40336912 0.46613531 0.42422985
position of ions in cartesian coordinates (Angst):
11.08765218 6.40290586 29.02034749
9.70259459 8.80170951 29.02012350
8.31766522 6.40279803 29.02091111
6.93077291 8.80273630 29.01612588
12.47261736 4.00072121 29.02056044
11.08488777 1.59971218 29.01526128
9.70239225 4.00122808 29.01621972
2.77172599 1.60076941 29.02032744
15.24591182 8.80593333 29.01675719
13.85973750 6.40461724 29.02082976
12.47460856 8.80293361 29.01635685
5.54543377 6.40409674 29.02157612
8.31980305 1.59982932 29.01568225
6.93294783 4.00122808 29.02135909
5.54692635 1.60004728 29.02077020
4.15906344 4.00183951 29.01709914
12.47357732 7.19771034 2.28943130
11.09102869 4.80278052 2.28823696
9.70311118 7.20049027 2.29708661
2.78095800 4.79430429 2.30757686
11.08568325 9.60134971 2.28850627
4.15583987 2.40869650 2.30432182
2.77646614 0.00093490 2.28674337
1.40151509 2.40788421 2.29798927
8.31783646 4.80377198 2.28729508
6.93326830 7.20115105 2.28816985
5.53631097 4.79599972 2.30171234
4.15892030 7.18892685 2.29348150
9.70610431 2.39637965 2.28813586
8.31953281 0.00237484 2.28848100
6.92059104 2.40497927 2.29224968
11.08822715 0.00288325 2.28662484
5.53672019 3.19930713 4.53810963
4.16175417 5.58856791 4.54522020
2.78632949 3.20234525 4.55089937
12.47571227 5.59673632 4.52854325
6.93706628 0.79767793 4.52259244
11.09389460 7.99765385 4.52550292
4.16099932 0.79313910 4.52611534
13.86587981 7.99740767 4.52205323
9.70459389 5.59254938 4.52889478
8.32210652 3.19013488 4.51788102
6.93465649 5.59862648 4.52417929
11.09329214 3.19341150 4.52238152
8.31622342 7.99732404 4.52715077
1.38726067 0.79832652 4.52117759
5.54327837 7.99983955 4.52045041
9.70547735 0.79570568 4.53212047
6.95833367 3.98814858 6.78590534
5.55759416 1.56782106 6.81046567
4.16428243 3.98034579 6.85957877
8.32501694 1.58585457 6.82976373
5.56024459 6.40494599 6.81142207
15.25073323 8.79219669 6.82179814
13.85444417 6.40259304 6.81627092
12.48018827 8.78775550 6.81849052
2.76957253 1.56902797 6.81187355
12.45957905 3.99081396 6.81512596
11.09014995 1.58703873 6.82163312
9.70919639 3.98870556 6.82383384
9.70653637 8.78277250 6.81971218
8.32425738 6.39002108 6.83545510
6.93501387 8.78805709 6.81794550
11.08880206 6.39083989 6.82230278
7.22796558 3.35493806 9.61994179
7.25672328 4.95211486 9.15789110
5.15923669 4.13777125 9.38454929
3.77299751 4.88413569 9.32984592
6.65058849 4.19279401 9.57198178
4.18090873 4.03450413 9.12266215
8.44744570 4.54101660 11.75467133
6.49312962 5.73144387 12.45862198
7.05611087 4.47561544 12.32489954
--------------------------------------------------------------------------------------------------------
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 4764 (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 : 9008
total energy-change (2. order) : 0.4212148E+04 (-0.2537710E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.556048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211557
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399530.99203449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24522427
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00391639
eigenvalues EBANDS = 2459.09589922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4212.14849935 eV
energy without entropy = 4212.14458296 energy(sigma->0) = 4212.14719388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4318701E+04 (-0.3918770E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.556048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211557
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399530.99203449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24522427
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00001522
eigenvalues EBANDS = -1859.60129314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.55259417 eV
energy without entropy = -106.55260940 energy(sigma->0) = -106.55259925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3208448E+03 (-0.2999536E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.556048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211557
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399530.99203449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24522427
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01365549
eigenvalues EBANDS = -2180.45971994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.39738071 eV
energy without entropy = -427.41103620 energy(sigma->0) = -427.40193254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8432958E+01 (-0.8340282E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.556048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211557
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399530.99203449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24522427
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522850
eigenvalues EBANDS = -2188.89425105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.83033880 eV
energy without entropy = -435.84556731 energy(sigma->0) = -435.83541497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2796174E+00 (-0.2789261E+00)
number of electron 674.0000013 magnetization 69.8772638
augmentation part 188.3657541 magnetization 53.6183381
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.556048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10008E+02 rms(broyden)= 0.10008E+02
rms(prec ) = 0.10083E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211557
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399530.99203449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24522427
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01525521
eigenvalues EBANDS = -2189.17389512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.10995617 eV
energy without entropy = -436.12521138 energy(sigma->0) = -436.11504124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.5112614E+02 (-0.1115547E+02)
number of electron 674.0000014 magnetization 66.9123976
augmentation part 199.1041623 magnetization 48.4363744
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.536311 electrons x Angstroem
Tr[quadrupol] -14386.945124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008415 eV
added-field ion interaction 8.111669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70920E+01 rms(broyden)= 0.70914E+01
rms(prec ) = 0.73535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75543634
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -398673.34592283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44936794
PAW double counting = 52102.88452718 -50394.80617180
entropy T*S EENTRO = 0.01170341
eigenvalues EBANDS = -2919.22421113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98381619 eV
energy without entropy = -384.99551960 energy(sigma->0) = -384.98771733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) :-0.1446345E+03 (-0.1750998E+02)
number of electron 674.0000013 magnetization 64.0754954
augmentation part 192.4762885 magnetization 50.0686269
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.742024 electrons x Angstroem
Tr[quadrupol] -14413.684301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.219958 eV
added-field ion interaction -74.197497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93806E+01 rms(broyden)= 0.93801E+01
rms(prec ) = 0.11097E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8256
1.3149 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.23472657
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399642.46241759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74328682
PAW double counting = 56745.69667763 -55076.83531912
entropy T*S EENTRO = -0.01956641
eigenvalues EBANDS = -1960.26713159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.61828899 eV
energy without entropy = -529.59872258 energy(sigma->0) = -529.61176686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) : 0.4353701E+02 (-0.1001706E+02)
number of electron 674.0000014 magnetization 62.2472005
augmentation part 197.1330595 magnetization 49.8038915
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 2.935407 electrons x Angstroem
Tr[quadrupol] -14410.346175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.252078 eV
added-field ion interaction 123.220898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78616E+01 rms(broyden)= 0.78611E+01
rms(prec ) = 0.10171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
1.6768 0.4854 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1476.62100229
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399076.06968051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02595214
PAW double counting = 59938.56676072 -58304.97927265
entropy T*S EENTRO = -0.01117419
eigenvalues EBANDS = -2649.52631860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -486.08127612 eV
energy without entropy = -486.07010192 energy(sigma->0) = -486.07755139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.3890826E+02 (-0.5067620E+01)
number of electron 674.0000014 magnetization 59.7996080
augmentation part 200.5303418 magnetization 48.3656871
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.027448 electrons x Angstroem
Tr[quadrupol] -14391.370575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120253 eV
added-field ion interaction -60.910637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68739E+01 rms(broyden)= 0.68734E+01
rms(prec ) = 0.96862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
2.1574 0.6847 0.2897 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.62129105
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -398769.22027302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.69454080
PAW double counting = 61393.32385988 -59776.02525451
entropy T*S EENTRO = 0.01826065
eigenvalues EBANDS = -2718.87689217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17301263 eV
energy without entropy = -447.19127328 energy(sigma->0) = -447.17909951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.4757478E+02 (-0.4931370E+01)
number of electron 674.0000014 magnetization 57.9142891
augmentation part 202.1626272 magnetization 39.6198021
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.940585 electrons x Angstroem
Tr[quadrupol] -14401.618156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.110170 eV
added-field ion interaction 58.301006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47153E+01 rms(broyden)= 0.47144E+01
rms(prec ) = 0.57894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
2.2787 0.7679 0.3662 0.2498 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.84301759
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -398907.37290229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80494409
PAW double counting = 62692.02059213 -61086.54539130
entropy T*S EENTRO = -0.00037018
eigenvalues EBANDS = -2643.63957786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.59823311 eV
energy without entropy = -399.59786293 energy(sigma->0) = -399.59810972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9740
total energy-change (2. order) : 0.1525172E+02 (-0.8977245E+00)
number of electron 674.0000014 magnetization 56.9365801
augmentation part 201.1087324 magnetization 42.7574132
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.746552 electrons x Angstroem
Tr[quadrupol] -14404.854973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016305 eV
added-field ion interaction 22.428669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33843E+01 rms(broyden)= 0.33834E+01
rms(prec ) = 0.39339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
2.0083 0.7869 0.7869 0.2715 0.2715 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.06454643
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399080.92329369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.46117169
PAW double counting = 62950.43380246 -61343.94549908
entropy T*S EENTRO = -0.00173953
eigenvalues EBANDS = -2417.72696105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.34651807 eV
energy without entropy = -384.34477854 energy(sigma->0) = -384.34593822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10005
total energy-change (2. order) : 0.8055550E+01 (-0.5125694E+00)
number of electron 674.0000014 magnetization 56.0021803
augmentation part 200.8988920 magnetization 41.2018211
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.431441 electrons x Angstroem
Tr[quadrupol] -14403.915398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005446 eV
added-field ion interaction 7.812770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24592E+01 rms(broyden)= 0.24591E+01
rms(prec ) = 0.29277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
1.9364 0.8382 0.8382 0.2993 0.2993 0.2755 0.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45950615
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399091.25408934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94525195
PAW double counting = 62337.52003069 -60721.66546080
entropy T*S EENTRO = -0.00385915
eigenvalues EBANDS = -2396.58380275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.29096855 eV
energy without entropy = -376.28710940 energy(sigma->0) = -376.28968217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.3799988E+01 (-0.3037442E+00)
number of electron 674.0000014 magnetization 54.8542421
augmentation part 200.8613188 magnetization 39.0055934
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.261302 electrons x Angstroem
Tr[quadrupol] -14402.412507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001997 eV
added-field ion interaction 4.731804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15289E+01 rms(broyden)= 0.15288E+01
rms(prec ) = 0.16546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
2.0086 0.9060 0.9060 0.5849 0.2772 0.2772 0.1112 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.38198833
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399069.27637653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99932416
PAW double counting = 62198.03713192 -60579.38216621
entropy T*S EENTRO = -0.01223021
eigenvalues EBANDS = -2414.53010637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.49098020 eV
energy without entropy = -372.47875000 energy(sigma->0) = -372.48690347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.1936174E+01 (-0.1457622E+00)
number of electron 674.0000014 magnetization 53.9203173
augmentation part 201.0169571 magnetization 38.1664531
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.089598 electrons x Angstroem
Tr[quadrupol] -14401.413966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction 2.424466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11542E+01 rms(broyden)= 0.11541E+01
rms(prec ) = 0.11815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.9953 0.9334 0.9334 0.4771 0.4771 0.2796 0.2796 0.1112 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07641339
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399046.15654529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.61845338
PAW double counting = 62346.14224035 -60728.69621912
entropy T*S EENTRO = -0.01276549
eigenvalues EBANDS = -2433.69018613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42715420 eV
energy without entropy = -374.41438871 energy(sigma->0) = -374.42289904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) :-0.3727458E+01 (-0.8226941E-01)
number of electron 674.0000014 magnetization 52.1691684
augmentation part 200.9730054 magnetization 36.2942016
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.046061 electrons x Angstroem
Tr[quadrupol] -14401.861138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.521227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10813E+01 rms(broyden)= 0.10813E+01
rms(prec ) = 0.11642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
1.9236 1.0096 1.0096 0.7238 0.7238 0.3604 0.2724 0.2724 0.1112 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13089313
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399064.99641311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.87610190
PAW double counting = 62321.91207357 -60703.78456045
entropy T*S EENTRO = -0.01073194
eigenvalues EBANDS = -2412.57343029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.15461249 eV
energy without entropy = -378.14388055 energy(sigma->0) = -378.15103518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.5380973E+01 (-0.1701341E+00)
number of electron 674.0000014 magnetization 48.8716807
augmentation part 200.6366380 magnetization 33.3358040
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.195603 electrons x Angstroem
Tr[quadrupol] -14404.080229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001119 eV
added-field ion interaction -7.043692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99003E+00 rms(broyden)= 0.99000E+00
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
1.7907 1.3235 1.3235 1.1808 0.6118 0.6118 0.1112 0.2768 0.2768 0.2436
0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.60737054
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399133.58669128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40310044
PAW double counting = 62153.46109936 -60532.51039233
entropy T*S EENTRO = -0.00230120
eigenvalues EBANDS = -2343.19922539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53558517 eV
energy without entropy = -383.53328397 energy(sigma->0) = -383.53481810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.6981497E+01 (-0.2447158E+00)
number of electron 674.0000014 magnetization 46.8823217
augmentation part 200.1986751 magnetization 31.8583050
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.377239 electrons x Angstroem
Tr[quadrupol] -14407.366054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004163 eV
added-field ion interaction -18.086622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90911E+00 rms(broyden)= 0.90903E+00
rms(prec ) = 0.95324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
1.8065 1.3693 1.3693 1.2574 0.6116 0.6116 0.1112 0.3335 0.2776 0.2776
0.2409 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.56139620
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399232.18086168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.86806267
PAW double counting = 62060.22640616 -60437.20175717
entropy T*S EENTRO = -0.00329944
eigenvalues EBANDS = -2238.07848314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.51708170 eV
energy without entropy = -390.51378227 energy(sigma->0) = -390.51598189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.2162304E+01 (-0.6290368E-01)
number of electron 674.0000014 magnetization 46.5076301
augmentation part 199.8676425 magnetization 30.7392255
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.414091 electrons x Angstroem
Tr[quadrupol] -14408.199522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005016 eV
added-field ion interaction -22.324423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85351E+00 rms(broyden)= 0.85287E+00
rms(prec ) = 0.91148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6560
1.7439 1.3707 1.3707 1.2706 0.6010 0.6010 0.3472 0.2771 0.2771 0.2468
0.1984 0.1112 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.32274293
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399261.13566822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.65874783
PAW double counting = 62075.10280366 -60452.03321274
entropy T*S EENTRO = -0.00616538
eigenvalues EBANDS = -2205.88008800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.67938524 eV
energy without entropy = -392.67321985 energy(sigma->0) = -392.67733011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) :-0.4192351E+00 (-0.2390205E-01)
number of electron 674.0000014 magnetization 42.9093574
augmentation part 200.2121899 magnetization 28.3463719
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.305413 electrons x Angstroem
Tr[quadrupol] -14407.454492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002729 eV
added-field ion interaction -20.110356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67792E+00 rms(broyden)= 0.67721E+00
rms(prec ) = 0.69388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
1.6125 1.4296 1.3528 1.3528 0.8098 0.8098 0.5666 0.1112 0.3407 0.2743
0.2743 0.2297 0.2005 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.53909681
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399240.41234670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50653184
PAW double counting = 62041.55798499 -60418.24443537
entropy T*S EENTRO = -0.00507128
eigenvalues EBANDS = -2229.33183529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.09862030 eV
energy without entropy = -393.09354902 energy(sigma->0) = -393.09692987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12498
total energy-change (2. order) :-0.4539758E+01 (-0.1439387E+00)
number of electron 674.0000014 magnetization 39.3157193
augmentation part 200.0909108 magnetization 25.6637376
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.417028 electrons x Angstroem
Tr[quadrupol] -14408.275469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005088 eV
added-field ion interaction -26.215546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65659E+00 rms(broyden)= 0.65652E+00
rms(prec ) = 0.73714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
2.2762 2.2762 1.0824 1.0824 0.9409 0.9409 0.5147 0.5147 0.1112 0.2748
0.2748 0.3045 0.2367 0.1984 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.43154849
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399272.18527927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.80407226
PAW double counting = 61994.48828145 -60370.21396170
entropy T*S EENTRO = -0.00992666
eigenvalues EBANDS = -2194.24456717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.63837789 eV
energy without entropy = -397.62845123 energy(sigma->0) = -397.63506900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.3690327E+01 (-0.1217454E+00)
number of electron 674.0000014 magnetization 38.6042220
augmentation part 200.1307679 magnetization 26.4204034
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.415602 electrons x Angstroem
Tr[quadrupol] -14408.457387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005053 eV
added-field ion interaction -24.885860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68165E+00 rms(broyden)= 0.68163E+00
rms(prec ) = 0.76836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.2846 2.2846 1.1032 1.1032 0.9584 0.9584 0.4780 0.4780 0.1112 0.2772
0.2772 0.2739 0.2739 0.2181 0.1945 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.76126912
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399272.65718756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.63845800
PAW double counting = 61942.23179832 -60317.34058130
entropy T*S EENTRO = -0.02061962
eigenvalues EBANDS = -2197.23329675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.32870509 eV
energy without entropy = -401.30808548 energy(sigma->0) = -401.32183189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.3116231E+00 (-0.6222416E-02)
number of electron 674.0000014 magnetization 38.0628161
augmentation part 200.1175905 magnetization 26.2300763
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.399088 electrons x Angstroem
Tr[quadrupol] -14408.616887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004659 eV
added-field ion interaction -21.515579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64729E+00 rms(broyden)= 0.64729E+00
rms(prec ) = 0.71969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
2.3101 2.3101 1.1276 1.1276 0.9537 0.9537 0.4612 0.4612 0.3204 0.3204
0.1112 0.2747 0.2747 0.2866 0.2381 0.1984 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.13194331
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399272.52193774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.44212292
PAW double counting = 61951.06989873 -60326.27934910
entropy T*S EENTRO = -0.02267187
eigenvalues EBANDS = -2200.75178916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.64032821 eV
energy without entropy = -401.61765634 energy(sigma->0) = -401.63277092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.4504117E+00 (-0.4307826E-02)
number of electron 674.0000014 magnetization 35.2651915
augmentation part 200.1170491 magnetization 23.7090976
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.379530 electrons x Angstroem
Tr[quadrupol] -14408.664662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004214 eV
added-field ion interaction -19.328791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62696E+00 rms(broyden)= 0.62696E+00
rms(prec ) = 0.69084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.4997 2.4997 1.2271 1.2271 0.8622 0.8622 0.7412 0.7412 0.5556 0.5556
0.1112 0.3100 0.2742 0.2742 0.2548 0.2287 0.1987 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.31917747
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399270.92277211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.08094641
PAW double counting = 61949.51791869 -60324.76253267
entropy T*S EENTRO = -0.02304908
eigenvalues EBANDS = -2204.59188334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.09073995 eV
energy without entropy = -402.06769086 energy(sigma->0) = -402.08305692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13475
total energy-change (2. order) :-0.2157828E+01 (-0.4981366E-01)
number of electron 674.0000014 magnetization 29.4914936
augmentation part 200.0938268 magnetization 19.0558728
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.340699 electrons x Angstroem
Tr[quadrupol] -14408.730909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003396 eV
added-field ion interaction -16.334683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60135E+00 rms(broyden)= 0.60134E+00
rms(prec ) = 0.66223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8297
3.7185 2.2259 1.5099 1.5099 0.9665 0.9665 0.6967 0.6967 0.7105 0.6156
0.1112 0.2740 0.2740 0.3250 0.2991 0.2349 0.1987 0.2154 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.31410274
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399264.87457596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.41144553
PAW double counting = 61927.19368135 -60302.50697842
entropy T*S EENTRO = -0.01483653
eigenvalues EBANDS = -2214.06286109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.24856768 eV
energy without entropy = -404.23373116 energy(sigma->0) = -404.24362218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14952
total energy-change (2. order) :-0.3290084E+01 (-0.1471798E+00)
number of electron 674.0000014 magnetization 21.6514217
augmentation part 200.0311450 magnetization 13.0317857
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.350223 electrons x Angstroem
Tr[quadrupol] -14409.000502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003588 eV
added-field ion interaction -15.746384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57249E+00 rms(broyden)= 0.57248E+00
rms(prec ) = 0.65588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
6.9045 2.1123 1.6881 1.6881 1.0493 1.0493 0.8789 0.5986 0.5986 0.5829
0.5658 0.1112 0.2738 0.2738 0.3149 0.2773 0.2296 0.2171 0.1985 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.90220927
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399256.34017010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.80484367
PAW double counting = 61887.75412845 -60263.35949359
entropy T*S EENTRO = -0.01236268
eigenvalues EBANDS = -2223.57926135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.53865165 eV
energy without entropy = -407.52628897 energy(sigma->0) = -407.53453076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15600
total energy-change (2. order) :-0.2596135E+01 (-0.1961648E+00)
number of electron 674.0000014 magnetization 18.9650988
augmentation part 200.0298604 magnetization 13.8699141
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.304661 electrons x Angstroem
Tr[quadrupol] -14409.176150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002715 eV
added-field ion interaction -10.970915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59593E+00 rms(broyden)= 0.59592E+00
rms(prec ) = 0.63889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
7.5012 2.1163 1.7059 1.7059 1.0668 1.0668 0.8321 0.6748 0.5734 0.5734
0.5363 0.1112 0.2734 0.2734 0.2993 0.2993 0.2296 0.2159 0.1991 0.2060
0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67855178
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399227.86844559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61119741
PAW double counting = 61846.32563842 -60222.76541206
entropy T*S EENTRO = -0.03081428
eigenvalues EBANDS = -2256.37695711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13478673 eV
energy without entropy = -410.10397245 energy(sigma->0) = -410.12451530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) :-0.1744827E+01 (-0.1808461E-01)
number of electron 674.0000014 magnetization 19.3444657
augmentation part 200.0327955 magnetization 15.5916413
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.294695 electrons x Angstroem
Tr[quadrupol] -14409.019178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002541 eV
added-field ion interaction -9.732789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60042E+00 rms(broyden)= 0.60041E+00
rms(prec ) = 0.63977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
7.3902 2.1086 1.6938 1.6938 1.0612 1.0612 0.8505 0.6632 0.5777 0.5777
0.5482 0.1112 0.3090 0.3090 0.2733 0.2733 0.2367 0.2297 0.2185 0.1988
0.1859 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91685202
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399212.25460485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81824497
PAW double counting = 61835.80113530 -60212.68599116
entropy T*S EENTRO = -0.02088712
eigenvalues EBANDS = -2272.74581725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87961339 eV
energy without entropy = -411.85872627 energy(sigma->0) = -411.87265102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.4650751E+00 (-0.9248714E-03)
number of electron 674.0000014 magnetization 19.4624245
augmentation part 200.0329447 magnetization 15.5119008
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.289713 electrons x Angstroem
Tr[quadrupol] -14409.080585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002455 eV
added-field ion interaction -8.703844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59408E+00 rms(broyden)= 0.59408E+00
rms(prec ) = 0.62979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
7.4398 2.1095 1.6995 1.6995 1.0615 1.0615 0.8498 0.6608 0.5802 0.5802
0.5488 0.1112 0.3086 0.3086 0.2734 0.2734 0.2402 0.2302 0.2179 0.1988
0.1871 0.2068 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.94588251
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399214.58335356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36016103
PAW double counting = 61839.41035813 -60216.26939875
entropy T*S EENTRO = -0.02353497
eigenvalues EBANDS = -2271.47625754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34468845 eV
energy without entropy = -412.32115348 energy(sigma->0) = -412.33684346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.3445192E-01 (-0.2155223E-03)
number of electron 674.0000014 magnetization 18.2645336
augmentation part 200.0327198 magnetization 14.2586687
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.289129 electrons x Angstroem
Tr[quadrupol] -14409.088525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002446 eV
added-field ion interaction -8.686307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59226E+00 rms(broyden)= 0.59226E+00
rms(prec ) = 0.62746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
7.6873 2.1005 1.7362 1.7362 1.0564 1.0564 0.6510 0.6510 0.8659 0.5957
0.5957 0.6521 0.5537 0.1112 0.3150 0.3150 0.2736 0.2736 0.2481 0.2283
0.2193 0.1988 0.1830 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.96342959
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399215.21681692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32800298
PAW double counting = 61840.64262550 -60217.49860222
entropy T*S EENTRO = -0.02423104
eigenvalues EBANDS = -2270.86500296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37914037 eV
energy without entropy = -412.35490933 energy(sigma->0) = -412.37106336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12606
total energy-change (2. order) :-0.1739210E+00 (-0.1915331E-02)
number of electron 674.0000014 magnetization 15.7409805
augmentation part 200.0398405 magnetization 12.2820279
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.292082 electrons x Angstroem
Tr[quadrupol] -14409.007677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002496 eV
added-field ion interaction -8.775019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59665E+00 rms(broyden)= 0.59665E+00
rms(prec ) = 0.63105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
8.1529 2.0848 1.7994 1.7994 1.0647 1.0647 1.0434 1.0434 0.8930 0.6018
0.6018 0.6554 0.5527 0.1112 0.3288 0.3288 0.2738 0.2738 0.2455 0.2455
0.2341 0.2146 0.1987 0.1920 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87466696
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399209.43310472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12920914
PAW double counting = 61833.07880359 -60209.93627870
entropy T*S EENTRO = -0.01724788
eigenvalues EBANDS = -2276.54056442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55306134 eV
energy without entropy = -412.53581346 energy(sigma->0) = -412.54731204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14509
total energy-change (2. order) :-0.2630547E+00 (-0.6266363E-02)
number of electron 674.0000014 magnetization 12.9017502
augmentation part 200.0457758 magnetization 10.3914329
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.294995 electrons x Angstroem
Tr[quadrupol] -14408.901089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002546 eV
added-field ion interaction -8.862545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57071E+00 rms(broyden)= 0.57071E+00
rms(prec ) = 0.60245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
9.0900 2.0994 1.8612 1.8612 1.3917 1.3917 1.0350 1.0350 0.8960 0.5942
0.5942 0.5916 0.5916 0.3686 0.3686 0.1112 0.2738 0.2738 0.3021 0.3021
0.2488 0.2318 0.2165 0.1988 0.1886 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.78709143
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399199.77143030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81141859
PAW double counting = 61825.51323093 -60202.37535792
entropy T*S EENTRO = -0.00057131
eigenvalues EBANDS = -2286.07195216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81611605 eV
energy without entropy = -412.81554474 energy(sigma->0) = -412.81592561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14559
total energy-change (2. order) :-0.2454645E+00 (-0.5869943E-02)
number of electron 674.0000014 magnetization 9.7123341
augmentation part 200.0425387 magnetization 7.8496446
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.278663 electrons x Angstroem
Tr[quadrupol] -14408.713196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002272 eV
added-field ion interaction -9.203312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49484E+00 rms(broyden)= 0.49484E+00
rms(prec ) = 0.52927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
11.0566 2.0154 2.0154 2.0703 1.5907 1.5907 1.0589 1.0589 0.7961 0.7340
0.7340 0.6479 0.6479 0.5556 0.5556 0.1112 0.3271 0.3271 0.2739 0.2739
0.2530 0.2530 0.2338 0.2157 0.1987 0.1891 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.44659867
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399188.82064100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53536046
PAW double counting = 61804.13478839 -60180.86509028
entropy T*S EENTRO = 0.01341328
eigenvalues EBANDS = -2296.79746472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06158050 eV
energy without entropy = -413.07499378 energy(sigma->0) = -413.06605159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15972
total energy-change (2. order) :-0.7035694E+00 (-0.1146185E-01)
number of electron 674.0000014 magnetization 7.9462347
augmentation part 200.0321632 magnetization 6.4984127
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.229210 electrons x Angstroem
Tr[quadrupol] -14408.413432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001537 eV
added-field ion interaction -5.518416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37479E+00 rms(broyden)= 0.37479E+00
rms(prec ) = 0.40015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
13.0377 2.3858 2.3858 2.0207 1.5303 1.5303 1.1197 1.1197 0.8914 0.8914
0.6228 0.6228 0.7159 0.6504 0.5133 0.1112 0.3803 0.3389 0.2739 0.2739
0.3054 0.2574 0.2460 0.2348 0.2156 0.1987 0.1890 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13222878
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399171.16449334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77582293
PAW double counting = 61803.54362334 -60180.60914454
entropy T*S EENTRO = 0.01169870
eigenvalues EBANDS = -2317.74634043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76514988 eV
energy without entropy = -413.77684858 energy(sigma->0) = -413.76904945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15976
total energy-change (2. order) :-0.1022668E+01 (-0.1111855E-01)
number of electron 674.0000014 magnetization 5.6332424
augmentation part 200.0484430 magnetization 4.4810935
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.191427 electrons x Angstroem
Tr[quadrupol] -14408.000643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001072 eV
added-field ion interaction -4.037606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29495E+00 rms(broyden)= 0.29494E+00
rms(prec ) = 0.30861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
16.1119 2.6124 2.6124 1.9774 1.4998 1.4998 1.2365 1.2365 0.9532 0.9532
0.7026 0.7026 0.6137 0.6137 0.5151 0.5151 0.1112 0.3451 0.2739 0.2739
0.3129 0.2693 0.2492 0.2373 0.2373 0.2154 0.1987 0.1891 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61350407
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399150.18740498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57818586
PAW double counting = 61832.66815304 -60210.57566922
entropy T*S EENTRO = 0.01019919
eigenvalues EBANDS = -2339.18624013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78781747 eV
energy without entropy = -414.79801666 energy(sigma->0) = -414.79121720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15754
total energy-change (2. order) :-0.9560747E+00 (-0.8764760E-02)
number of electron 674.0000014 magnetization 3.1358845
augmentation part 200.0784186 magnetization 2.3544654
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.183622 electrons x Angstroem
Tr[quadrupol] -14407.647464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000986 eV
added-field ion interaction -3.872996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26210E+00 rms(broyden)= 0.26209E+00
rms(prec ) = 0.28231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
18.9262 2.6661 2.6661 1.9348 1.5659 1.5659 1.2872 1.2872 0.9617 0.9617
0.7344 0.7344 0.6143 0.6143 0.5471 0.5471 0.1112 0.3613 0.2739 0.2739
0.3135 0.3135 0.2518 0.2518 0.2340 0.2157 0.1987 0.1668 0.1891 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77819942
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399128.76317923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37777355
PAW double counting = 61839.55642153 -60218.06721763
entropy T*S EENTRO = 0.00610454
eigenvalues EBANDS = -2359.92344899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74389212 eV
energy without entropy = -415.74999666 energy(sigma->0) = -415.74592697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15187
total energy-change (2. order) :-0.5252087E+00 (-0.6554842E-02)
number of electron 674.0000014 magnetization 2.0685376
augmentation part 200.1155851 magnetization 1.7279259
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.192218 electrons x Angstroem
Tr[quadrupol] -14407.329232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001081 eV
added-field ion interaction -4.054296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15335E+00 rms(broyden)= 0.15334E+00
rms(prec ) = 0.16503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
20.3607 2.6848 2.6848 1.8775 1.5777 1.5777 1.3242 1.3242 0.9669 0.9669
0.8105 0.8105 0.6150 0.6150 0.5901 0.5566 0.4763 0.1112 0.3423 0.2739
0.2739 0.3185 0.2809 0.2549 0.2415 0.2367 0.2155 0.1987 0.1891 0.1667
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59680526
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399107.61410018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56904473
PAW double counting = 61831.02615326 -60209.92255142
entropy T*S EENTRO = 0.00092410
eigenvalues EBANDS = -2380.21683125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26910080 eV
energy without entropy = -416.27002489 energy(sigma->0) = -416.26940883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13268
total energy-change (2. order) :-0.1777351E+00 (-0.2244742E-02)
number of electron 674.0000014 magnetization 1.6223286
augmentation part 200.1391779 magnetization 1.4959622
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.214527 electrons x Angstroem
Tr[quadrupol] -14407.236396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001346 eV
added-field ion interaction -3.244706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10581E+00 rms(broyden)= 0.10581E+00
rms(prec ) = 0.11146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
21.2947 2.7062 2.7062 1.7164 1.6179 1.6179 1.3043 1.3043 1.0013 1.0013
0.9702 0.9702 0.6130 0.6130 0.6435 0.5423 0.5423 0.1112 0.3672 0.3352
0.2739 0.2739 0.3067 0.2704 0.2486 0.2412 0.2375 0.2154 0.1987 0.1891
0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40612924
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399097.02728777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26839533
PAW double counting = 61821.21349982 -60200.16306258
entropy T*S EENTRO = 0.00066101
eigenvalues EBANDS = -2391.43662560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44683587 eV
energy without entropy = -416.44749688 energy(sigma->0) = -416.44705620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12106
total energy-change (2. order) :-0.1363216E+00 (-0.1180962E-02)
number of electron 674.0000014 magnetization 1.6401245
augmentation part 200.1601855 magnetization 1.5982138
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.242976 electrons x Angstroem
Tr[quadrupol] -14407.194067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001727 eV
added-field ion interaction -2.950059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74781E-01 rms(broyden)= 0.74778E-01
rms(prec ) = 0.77645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
21.9364 2.7353 2.7353 1.7796 1.7796 1.3830 1.3097 1.3097 1.1119 1.1119
1.0347 1.0347 0.6156 0.6156 0.6902 0.5711 0.5711 0.5166 0.1112 0.3575
0.2739 0.2739 0.3110 0.3110 0.2621 0.2534 0.2363 0.2363 0.2154 0.1987
0.1891 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70039583
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399090.50887275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08377643
PAW double counting = 61820.03935955 -60198.99691376
entropy T*S EENTRO = 0.00138561
eigenvalues EBANDS = -2398.19374302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58315742 eV
energy without entropy = -416.58454303 energy(sigma->0) = -416.58361929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.1390296E+00 (-0.7718128E-03)
number of electron 674.0000014 magnetization 1.6634195
augmentation part 200.1700962 magnetization 1.5883751
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.252542 electrons x Angstroem
Tr[quadrupol] -14406.658214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001866 eV
added-field ion interaction -11.354537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71477E-01 rms(broyden)= 0.71476E-01
rms(prec ) = 0.77122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
22.2980 2.7255 2.7255 2.0610 2.0610 1.3913 1.3913 1.2405 1.1016 1.1016
1.0401 1.0401 0.6182 0.6182 0.7113 0.5927 0.5927 0.5440 0.1112 0.3879
0.2739 0.2739 0.3267 0.3267 0.2933 0.2602 0.2524 0.2353 0.2353 0.2154
0.1987 0.1891 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29577913
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399084.22720003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91799625
PAW double counting = 61822.45481136 -60201.43410275
entropy T*S EENTRO = 0.00099087
eigenvalues EBANDS = -2396.02191658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72218706 eV
energy without entropy = -416.72317793 energy(sigma->0) = -416.72251735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.9502260E-01 (-0.8420670E-03)
number of electron 674.0000014 magnetization 1.5518112
augmentation part 200.1738428 magnetization 1.4291370
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.258353 electrons x Angstroem
Tr[quadrupol] -14406.205154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001953 eV
added-field ion interaction -15.469940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68801E-01 rms(broyden)= 0.68800E-01
rms(prec ) = 0.74454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
22.5810 2.6981 2.6981 2.1987 2.1987 1.4533 1.4533 1.2462 1.1269 1.1269
1.0085 1.0085 0.6190 0.6190 0.6491 0.6491 0.5921 0.5921 0.5159 0.1112
0.3515 0.2739 0.2739 0.3213 0.3063 0.2686 0.2540 0.1987 0.2154 0.2370
0.2370 0.2294 0.1891 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18028961
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399074.88161942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77727709
PAW double counting = 61825.85642429 -60204.87828777
entropy T*S EENTRO = 0.00088331
eigenvalues EBANDS = -2401.16363147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81720966 eV
energy without entropy = -416.81809297 energy(sigma->0) = -416.81750410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.4141851E-01 (-0.4438131E-03)
number of electron 674.0000014 magnetization 1.2767673
augmentation part 200.1754740 magnetization 1.1550795
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.261735 electrons x Angstroem
Tr[quadrupol] -14405.916566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002004 eV
added-field ion interaction -17.234289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60160E-01 rms(broyden)= 0.60159E-01
rms(prec ) = 0.64257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
22.8719 2.6495 2.6495 2.2703 2.2703 1.5016 1.5016 1.3063 1.1643 1.1643
1.0088 1.0088 0.7553 0.7553 0.6166 0.6166 0.5939 0.5713 0.5713 0.1112
0.3657 0.3416 0.2739 0.2739 0.3069 0.2994 0.2591 0.2530 0.2356 0.2356
0.2154 0.1987 0.1891 0.1668 0.1668 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.41588889
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399068.26337153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70794060
PAW double counting = 61826.30587729 -60205.33059618
entropy T*S EENTRO = 0.00047218
eigenvalues EBANDS = -2405.98629411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85862818 eV
energy without entropy = -416.85910035 energy(sigma->0) = -416.85878557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.4287251E-01 (-0.4711699E-03)
number of electron 674.0000014 magnetization 0.9465981
augmentation part 200.1779478 magnetization 0.8628313
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.271708 electrons x Angstroem
Tr[quadrupol] -14405.658556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002160 eV
added-field ion interaction -17.890982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45230E-01 rms(broyden)= 0.45229E-01
rms(prec ) = 0.48461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
23.1704 2.6028 2.6028 2.1787 2.1787 1.4910 1.4910 1.5173 1.2179 1.2179
1.0183 1.0183 0.8625 0.8625 0.6160 0.6160 0.6215 0.5710 0.5710 0.4898
0.1112 0.3620 0.2739 0.2739 0.3179 0.3179 0.2779 0.2551 0.2551 0.2351
0.2351 0.2154 0.1987 0.1891 0.1671 0.1668 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.75904045
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399060.43970718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64100895
PAW double counting = 61823.36609366 -60202.33160640
entropy T*S EENTRO = 0.00055105
eigenvalues EBANDS = -2413.18833592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90150068 eV
energy without entropy = -416.90205174 energy(sigma->0) = -416.90168437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.5076343E-01 (-0.3413400E-03)
number of electron 674.0000014 magnetization 0.4989290
augmentation part 200.1811553 magnetization 0.4696306
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.281003 electrons x Angstroem
Tr[quadrupol] -14405.483201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002310 eV
added-field ion interaction -17.664611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36034E-01 rms(broyden)= 0.36033E-01
rms(prec ) = 0.38820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
23.4147 2.7372 2.5715 2.5715 1.9675 1.9675 1.3986 1.3986 1.2706 1.1118
1.1118 1.0280 1.0280 0.6178 0.6178 0.7213 0.6884 0.6884 0.5449 0.5449
0.3905 0.1112 0.3543 0.2739 0.2739 0.3128 0.3128 0.2717 0.2558 0.2522
0.2348 0.2348 0.2154 0.1987 0.1891 0.1669 0.1669 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.98526136
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399053.85870729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58374053
PAW double counting = 61818.95226452 -60197.81335204
entropy T*S EENTRO = 0.00079455
eigenvalues EBANDS = -2420.09372043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95226411 eV
energy without entropy = -416.95305866 energy(sigma->0) = -416.95252896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12111
total energy-change (2. order) :-0.7818904E-01 (-0.6666105E-03)
number of electron 674.0000014 magnetization 0.2236537
augmentation part 200.1849451 magnetization 0.2602575
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.295061 electrons x Angstroem
Tr[quadrupol] -14405.228499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002547 eV
added-field ion interaction -17.668000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34172E-01 rms(broyden)= 0.34170E-01
rms(prec ) = 0.36491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
23.5226 3.9035 2.5687 2.5687 1.9937 1.9937 1.4212 1.4212 1.3027 1.0777
1.0777 1.0373 1.0373 0.7997 0.7997 0.6173 0.6173 0.6651 0.5762 0.5762
0.5307 0.1112 0.3631 0.3427 0.2739 0.2739 0.3139 0.3028 0.2675 0.2533
0.2533 0.2348 0.2348 0.2154 0.1987 0.1891 0.1669 0.1669 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.98163449
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399044.56640084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49596226
PAW double counting = 61817.68896232 -60196.42810491
entropy T*S EENTRO = 0.00129710
eigenvalues EBANDS = -2429.49525826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03045315 eV
energy without entropy = -417.03175025 energy(sigma->0) = -417.03088552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12417
total energy-change (2. order) :-0.4613701E-01 (-0.8306091E-03)
number of electron 674.0000014 magnetization -0.0111034
augmentation part 200.1819252 magnetization 0.0464947
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.314459 electrons x Angstroem
Tr[quadrupol] -14405.025354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002893 eV
added-field ion interaction -16.953102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32447E-01 rms(broyden)= 0.32446E-01
rms(prec ) = 0.34986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
23.7523 5.5229 2.6066 2.6066 1.9763 1.9763 1.4546 1.4546 1.2902 1.1413
1.1413 1.0325 1.0325 0.9249 0.9249 0.6173 0.6173 0.6405 0.6405 0.5590
0.5590 0.3983 0.1112 0.3577 0.2739 0.2739 0.3166 0.3166 0.2951 0.2644
0.2525 0.2523 0.2349 0.2349 0.2154 0.1987 0.1891 0.1669 0.1669 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.69618746
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399035.91467186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43205610
PAW double counting = 61820.16880109 -60198.82923252
entropy T*S EENTRO = 0.00117032
eigenvalues EBANDS = -2438.92235544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07659016 eV
energy without entropy = -417.07776048 energy(sigma->0) = -417.07698027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12097
total energy-change (2. order) :-0.4313599E-01 (-0.6582419E-03)
number of electron 674.0000014 magnetization -0.1817936
augmentation part 200.1769834 magnetization -0.1055850
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.331787 electrons x Angstroem
Tr[quadrupol] -14404.899748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003220 eV
added-field ion interaction -15.907403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25274E-01 rms(broyden)= 0.25274E-01
rms(prec ) = 0.27123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
24.0290 6.4508 2.6207 2.6207 2.0018 2.0018 1.5581 1.4376 1.4376 1.1785
1.1785 1.0247 1.0247 0.9228 0.9228 0.6179 0.6179 0.6177 0.6177 0.5902
0.5516 0.5516 0.1112 0.3610 0.3610 0.2739 0.2739 0.3116 0.3116 0.2765
0.2611 0.2535 0.2498 0.2348 0.2348 0.2154 0.1987 0.1891 0.1669 0.1669
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.74155884
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399029.44305595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36969923
PAW double counting = 61821.50630445 -60200.12772756
entropy T*S EENTRO = 0.00117945
eigenvalues EBANDS = -2446.45913930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11972616 eV
energy without entropy = -417.12090560 energy(sigma->0) = -417.12011930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.7244010E-01 (-0.1841898E-03)
number of electron 674.0000014 magnetization -0.1927521
augmentation part 200.1775375 magnetization -0.0970207
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.342475 electrons x Angstroem
Tr[quadrupol] -14404.913286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003431 eV
added-field ion interaction -14.376239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21354E-01 rms(broyden)= 0.21354E-01
rms(prec ) = 0.22629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
24.0947 7.0922 2.6045 2.6045 2.0303 2.0303 1.9070 1.4037 1.4037 1.1935
1.1935 1.0210 1.0210 0.9245 0.9245 0.6186 0.6186 0.6515 0.6515 0.6702
0.5481 0.5481 0.4293 0.1112 0.3699 0.2739 0.2739 0.3351 0.3170 0.3056
0.2760 0.2574 0.2517 0.2484 0.2349 0.2349 0.2154 0.1987 0.1891 0.1669
0.1669 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.27251196
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399026.83956906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29032434
PAW double counting = 61823.58911352 -60202.23474179
entropy T*S EENTRO = 0.00123983
eigenvalues EBANDS = -2450.56249975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19216626 eV
energy without entropy = -417.19340609 energy(sigma->0) = -417.19257954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.6031729E-01 (-0.6917634E-04)
number of electron 674.0000014 magnetization -0.0656050
augmentation part 200.1781785 magnetization 0.0188853
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.350744 electrons x Angstroem
Tr[quadrupol] -14404.927370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003599 eV
added-field ion interaction -13.676846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17049E-01 rms(broyden)= 0.17049E-01
rms(prec ) = 0.17846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
24.0248 8.7207 2.5948 2.5948 2.3189 2.0911 2.0911 1.4076 1.4076 1.1439
1.1439 1.1106 1.1106 1.0280 1.0280 0.6179 0.6179 0.6943 0.6943 0.6738
0.6738 0.5516 0.5516 0.1112 0.3862 0.3578 0.2739 0.2739 0.3197 0.3167
0.3008 0.2699 0.2561 0.2517 0.2348 0.2348 0.2456 0.2154 0.1987 0.1891
0.1669 0.1669 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.97173700
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399026.11744976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23375374
PAW double counting = 61827.11721288 -60205.80958984
entropy T*S EENTRO = 0.00132259
eigenvalues EBANDS = -2451.94092486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25248355 eV
energy without entropy = -417.25380614 energy(sigma->0) = -417.25292441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) :-0.6520109E-01 (-0.6840169E-04)
number of electron 674.0000014 magnetization -0.0561193
augmentation part 200.1748997 magnetization -0.0156974
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.363931 electrons x Angstroem
Tr[quadrupol] -14404.975734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003875 eV
added-field ion interaction -13.105256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11737E-01 rms(broyden)= 0.11737E-01
rms(prec ) = 0.12341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
24.0881 9.4981 2.5973 2.5973 2.3047 2.1459 2.1459 1.4148 1.4148 1.1380
1.1380 1.1652 1.1652 1.0300 1.0300 0.8860 0.6178 0.6178 0.7138 0.6589
0.6589 0.5465 0.5465 0.4521 0.1112 0.3630 0.3630 0.2739 0.2739 0.3168
0.3168 0.2982 0.1987 0.2154 0.2702 0.2348 0.2348 0.2557 0.2518 0.2458
0.1891 0.1669 0.1669 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.54305166
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399026.84184502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18154397
PAW double counting = 61829.88592437 -60208.61954467
entropy T*S EENTRO = 0.00114321
eigenvalues EBANDS = -2451.75941286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31768465 eV
energy without entropy = -417.31882786 energy(sigma->0) = -417.31806572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.2777356E-01 (-0.2433313E-04)
number of electron 674.0000014 magnetization -0.0900807
augmentation part 200.1741683 magnetization -0.0596403
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.371462 electrons x Angstroem
Tr[quadrupol] -14405.042982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004037 eV
added-field ion interaction -12.268134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90431E-02 rms(broyden)= 0.90428E-02
rms(prec ) = 0.95865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
24.0682 9.8839 2.3675 2.3675 2.3522 1.9385 1.6953 1.6953 1.0428 1.0428
1.0744 1.0744 0.7515 0.7515 0.6862 0.6862 0.5773 0.5773 0.5235 0.3964
0.2775 0.2775 0.3502 0.3502 0.1650 0.1668 0.1668 0.3089 0.3089 0.1891
0.2027 0.2085 0.2942 0.2896 0.2530 0.2530 0.2630 0.2513 0.2386 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38001117
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399027.42325357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15773844
PAW double counting = 61828.55998744 -60207.30519811
entropy T*S EENTRO = 0.00113692
eigenvalues EBANDS = -2452.00733520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34545821 eV
energy without entropy = -417.34659513 energy(sigma->0) = -417.34583718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9615
total energy-change (2. order) :-0.1093395E-01 (-0.1321887E-04)
number of electron 674.0000014 magnetization -0.0763809
augmentation part 200.1751745 magnetization -0.0434021
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.376964 electrons x Angstroem
Tr[quadrupol] -14405.113318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004157 eV
added-field ion interaction -11.325140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78450E-02 rms(broyden)= 0.78448E-02
rms(prec ) = 0.83149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
23.9750 10.5877 2.3555 2.3555 2.2679 2.2679 1.5996 1.4060 1.4060 1.2571
1.0248 1.0248 0.7929 0.7929 0.6829 0.6829 0.6441 0.6441 0.5492 0.5011
0.2687 0.2687 0.3804 0.3587 0.3250 0.3046 0.3046 0.3034 0.1650 0.1668
0.1668 0.1892 0.2027 0.2085 0.2729 0.2503 0.2503 0.2618 0.2507 0.2381
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.32288512
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399027.80036731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14610012
PAW double counting = 61827.31809041 -60206.07071256
entropy T*S EENTRO = 0.00106284
eigenvalues EBANDS = -2452.56490549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35639216 eV
energy without entropy = -417.35745500 energy(sigma->0) = -417.35674644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9326
total energy-change (2. order) :-0.4597618E-02 (-0.8535129E-05)
number of electron 674.0000014 magnetization -0.0171106
augmentation part 200.1759491 magnetization 0.0082696
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.382591 electrons x Angstroem
Tr[quadrupol] -14405.178692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004282 eV
added-field ion interaction -10.352687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55718E-02 rms(broyden)= 0.55715E-02
rms(prec ) = 0.59482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
23.7831 11.3336 2.3766 2.3766 2.4110 2.4110 1.5324 1.5324 1.4635 1.4635
1.0164 1.0164 0.8272 0.8272 0.6964 0.6964 0.6744 0.6744 0.5729 0.5175
0.2782 0.2782 0.3912 0.3601 0.3478 0.3194 0.3066 0.3066 0.1650 0.1669
0.1666 0.2975 0.1892 0.2061 0.2061 0.2288 0.2649 0.2441 0.2441 0.2448
0.2525 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29521246
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399028.11254768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14178407
PAW double counting = 61825.60184415 -60204.35593061
entropy T*S EENTRO = 0.00101456
eigenvalues EBANDS = -2453.22382142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36098978 eV
energy without entropy = -417.36200434 energy(sigma->0) = -417.36132796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8049
total energy-change (2. order) :-0.1354191E-02 (-0.4145502E-05)
number of electron 674.0000014 magnetization -0.0058886
augmentation part 200.1757008 magnetization 0.0027662
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.385880 electrons x Angstroem
Tr[quadrupol] -14405.182431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004356 eV
added-field ion interaction -10.441681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35143E-02 rms(broyden)= 0.35140E-02
rms(prec ) = 0.42619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
23.8135 11.5323 2.7358 2.3635 2.3635 2.3475 1.7071 1.7071 1.3935 1.3935
1.0256 1.0256 0.8287 0.8287 0.6982 0.6982 0.7037 0.7037 0.5825 0.5103
0.4932 0.2836 0.2836 0.3867 0.3608 0.3365 0.1650 0.1669 0.1666 0.3123
0.3123 0.1892 0.2061 0.2061 0.2932 0.2779 0.2398 0.2398 0.2658 0.2520
0.2446 0.2446 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20614496
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399028.46801673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14377623
PAW double counting = 61824.99023362 -60203.74169223
entropy T*S EENTRO = 0.00099627
eigenvalues EBANDS = -2452.78524077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36234397 eV
energy without entropy = -417.36334024 energy(sigma->0) = -417.36267606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6707
total energy-change (2. order) :-0.7556042E-03 (-0.1461189E-05)
number of electron 674.0000014 magnetization -0.0127518
augmentation part 200.1756931 magnetization -0.0082738
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.387511 electrons x Angstroem
Tr[quadrupol] -14405.244874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004393 eV
added-field ion interaction -9.329637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27620E-02 rms(broyden)= 0.27617E-02
rms(prec ) = 0.33665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
23.8345 11.6139 3.0978 2.3735 2.3735 2.3316 1.6711 1.6711 1.5999 1.0136
1.0136 0.9855 0.9855 0.8537 0.8014 0.8014 0.6892 0.6892 0.6041 0.6041
0.5297 0.4291 0.2431 0.2431 0.3737 0.3619 0.3187 0.3187 0.3261 0.1650
0.1668 0.1668 0.1892 0.2009 0.2078 0.3111 0.2899 0.2939 0.2725 0.2460
0.2460 0.2423 0.2500 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31815205
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399028.70298705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14528837
PAW double counting = 61824.60628783 -60203.35720728
entropy T*S EENTRO = 0.00100510
eigenvalues EBANDS = -2453.66509329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36309957 eV
energy without entropy = -417.36410467 energy(sigma->0) = -417.36343461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6915
total energy-change (2. order) :-0.8316439E-03 (-0.1818122E-05)
number of electron 674.0000014 magnetization -0.0068033
augmentation part 200.1760965 magnetization -0.0020269
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.388314 electrons x Angstroem
Tr[quadrupol] -14405.245529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004411 eV
added-field ion interaction -9.348968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22764E-02 rms(broyden)= 0.22761E-02
rms(prec ) = 0.25439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
20.7418 11.6784 2.7539 2.3253 2.3253 2.2646 2.0694 1.5993 0.9777 0.9777
1.1092 0.9367 0.9367 0.6459 0.6459 0.6680 0.6680 0.5960 0.4695 0.2292
0.2292 0.4150 0.3795 0.3590 0.3478 0.3166 0.1650 0.1669 0.1669 0.1890
0.2043 0.3032 0.2910 0.2456 0.2456 0.2664 0.2578 0.2417 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29880278
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399028.93773284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14676500
PAW double counting = 61824.26594530 -60203.01766924
entropy T*S EENTRO = 0.00100397
eigenvalues EBANDS = -2453.41250089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36393122 eV
energy without entropy = -417.36493518 energy(sigma->0) = -417.36426587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6524
total energy-change (2. order) : 0.6464332E-05 (-0.1037927E-05)
number of electron 674.0000014 magnetization -0.0068033
augmentation part 200.1760965 magnetization -0.0020269
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.388736 electrons x Angstroem
Tr[quadrupol] -14405.295917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004421 eV
added-field ion interaction -8.199287 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.44847441
Ewald energy TEWEN = 349043.34082138
-Hartree energ DENC = -399028.90697102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15026384
PAW double counting = 61824.27572061 -60203.02030124
entropy T*S EENTRO = 0.00101470
eigenvalues EBANDS = -2454.60358075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36392475 eV
energy without entropy = -417.36493945 energy(sigma->0) = -417.36426299
--------------------------------------------------------------------------------------------------------
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 -73.6840 2 -73.6845 3 -73.6876 4 -73.6761 5 -73.6724
6 -73.6587 7 -73.6769 8 -73.6712 9 -73.6630 10 -73.6724
11 -73.6763 12 -73.6768 13 -73.6618 14 -73.6724 15 -73.6735
16 -73.6481 17 -74.2294 18 -74.2228 19 -74.2412 20 -74.2369
21 -74.2280 22 -74.2357 23 -74.2251 24 -74.2045 25 -74.2249
26 -74.2309 27 -74.2297 28 -74.2045 29 -74.2379 30 -74.2321
31 -74.1989 32 -74.2332 33 -74.2595 34 -74.2510 35 -74.2684
36 -74.2501 37 -74.2418 38 -74.2497 39 -74.2485 40 -74.2416
41 -74.2420 42 -74.2553 43 -74.2483 44 -74.2460 45 -74.2405
46 -74.2507 47 -74.2415 48 -74.2359 49 -73.8094 50 -73.7067
51 -74.0503 52 -73.7156 53 -73.7064 54 -73.7367 55 -73.7076
56 -73.7516 57 -73.7136 58 -73.7152 59 -73.7317 60 -73.7435
61 -73.7466 62 -73.7262 63 -73.7536 64 -73.7446 65 -40.4962
66 -39.9930 67 -39.4362 68 -40.6013 69 -77.3407 70 -76.8517
71 -76.3577 72 -77.1896 73 -95.1706
E-fermi : -0.0596 XC(G=0): -5.1680 alpha+bet : -5.3960
Fermi energy: -0.0596368485
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1502 1.00000
2 -21.6746 1.00000
3 -21.0650 1.00000
4 -20.7577 1.00000
5 -10.8009 1.00000
6 -9.6802 1.00000
7 -9.4131 1.00000
8 -9.2136 1.00000
9 -8.2766 1.00000
10 -7.8657 1.00000
11 -7.8415 1.00000
12 -7.8380 1.00000
13 -7.8378 1.00000
14 -7.8338 1.00000
15 -7.8324 1.00000
16 -7.4527 1.00000
17 -7.2089 1.00000
18 -7.1242 1.00000
19 -7.0370 1.00000
20 -6.9569 1.00000
21 -6.9135 1.00000
22 -6.9080 1.00000
23 -6.8690 1.00000
24 -6.8199 1.00000
25 -6.7721 1.00000
26 -6.7679 1.00000
27 -6.7663 1.00000
28 -6.7222 1.00000
29 -6.7109 1.00000
30 -6.7100 1.00000
31 -6.7067 1.00000
32 -6.7049 1.00000
33 -6.6341 1.00000
34 -6.3126 1.00000
35 -6.3044 1.00000
36 -6.3009 1.00000
37 -6.0262 1.00000
38 -6.0157 1.00000
39 -6.0125 1.00000
40 -6.0092 1.00000
41 -6.0070 1.00000
42 -6.0039 1.00000
43 -6.0003 1.00000
44 -5.9918 1.00000
45 -5.9827 1.00000
46 -5.9819 1.00000
47 -5.9778 1.00000
48 -5.9773 1.00000
49 -5.9723 1.00000
50 -5.9702 1.00000
51 -5.9666 1.00000
52 -5.8647 1.00000
53 -5.8438 1.00000
54 -5.8426 1.00000
55 -5.8385 1.00000
56 -5.8346 1.00000
57 -5.8339 1.00000
58 -5.8281 1.00000
59 -5.8265 1.00000
60 -5.8247 1.00000
61 -5.6618 1.00000
62 -5.6278 1.00000
63 -5.6218 1.00000
64 -5.6199 1.00000
65 -5.6174 1.00000
66 -5.6079 1.00000
67 -5.5227 1.00000
68 -5.5088 1.00000
69 -5.5039 1.00000
70 -5.5002 1.00000
71 -5.4974 1.00000
72 -5.4949 1.00000
73 -5.4172 1.00000
74 -5.1557 1.00000
75 -5.1517 1.00000
76 -5.1464 1.00000
77 -5.1432 1.00000
78 -5.1404 1.00000
79 -5.1386 1.00000
80 -5.0391 1.00000
81 -5.0171 1.00000
82 -5.0106 1.00000
83 -4.9979 1.00000
84 -4.9802 1.00000
85 -4.9782 1.00000
86 -4.9743 1.00000
87 -4.9718 1.00000
88 -4.9431 1.00000
89 -4.9420 1.00000
90 -4.9377 1.00000
91 -4.9357 1.00000
92 -4.9332 1.00000
93 -4.9307 1.00000
94 -4.9229 1.00000
95 -4.7137 1.00000
96 -4.5227 1.00000
97 -4.5103 1.00000
98 -4.5058 1.00000
99 -4.5016 1.00000
100 -4.4936 1.00000
101 -4.4925 1.00000
102 -4.4887 1.00000
103 -4.4820 1.00000
104 -4.4796 1.00000
105 -4.4726 1.00000
106 -4.4713 1.00000
107 -4.4673 1.00000
108 -4.4663 1.00000
109 -4.4625 1.00000
110 -4.4616 1.00000
111 -4.4571 1.00000
112 -4.4461 1.00000
113 -4.4115 1.00000
114 -4.3395 1.00000
115 -4.3331 1.00000
116 -4.3290 1.00000
117 -4.3240 1.00000
118 -4.3181 1.00000
119 -4.3041 1.00000
120 -4.1886 1.00000
121 -4.0601 1.00000
122 -4.0556 1.00000
123 -4.0463 1.00000
124 -4.0385 1.00000
125 -4.0362 1.00000
126 -4.0351 1.00000
127 -4.0306 1.00000
128 -4.0277 1.00000
129 -3.9948 1.00000
130 -3.9671 1.00000
131 -3.9627 1.00000
132 -3.9507 1.00000
133 -3.9064 1.00000
134 -3.8954 1.00000
135 -3.8939 1.00000
136 -3.8911 1.00000
137 -3.8854 1.00000
138 -3.8839 1.00000
139 -3.8734 1.00000
140 -3.7654 1.00000
141 -3.7500 1.00000
142 -3.7480 1.00000
143 -3.7468 1.00000
144 -3.7416 1.00000
145 -3.7399 1.00000
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148 -3.7174 1.00000
149 -3.6428 1.00000
150 -3.6307 1.00000
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152 -3.5066 1.00000
153 -3.5024 1.00000
154 -3.5005 1.00000
155 -3.4965 1.00000
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158 -3.4491 1.00000
159 -3.4429 1.00000
160 -3.4386 1.00000
161 -3.2807 1.00000
162 -3.2594 1.00000
163 -3.2500 1.00000
164 -3.2472 1.00000
165 -3.2460 1.00000
166 -3.2455 1.00000
167 -3.2400 1.00000
168 -3.1830 1.00000
169 -3.1642 1.00000
170 -3.1548 1.00000
171 -3.1543 1.00000
172 -3.1478 1.00000
173 -3.1384 1.00000
174 -3.1321 1.00000
175 -3.1308 1.00000
176 -3.0976 1.00000
177 -3.0906 1.00000
178 -3.0822 1.00000
179 -3.0794 1.00000
180 -3.0779 1.00000
181 -3.0697 1.00000
182 -3.0695 1.00000
183 -3.0665 1.00000
184 -3.0589 1.00000
185 -3.0549 1.00000
186 -3.0533 1.00000
187 -3.0398 1.00000
188 -3.0299 1.00000
189 -3.0275 1.00000
190 -3.0273 1.00000
191 -3.0267 1.00000
192 -3.0255 1.00000
193 -3.0246 1.00000
194 -3.0244 1.00000
195 -3.0158 1.00000
196 -2.9368 1.00000
197 -2.9218 1.00000
198 -2.9189 1.00000
199 -2.9148 1.00000
200 -2.9098 1.00000
201 -2.9081 1.00000
202 -2.9059 1.00000
203 -2.8703 1.00000
204 -2.8693 1.00000
205 -2.8584 1.00000
206 -2.8474 1.00000
207 -2.8432 1.00000
208 -2.8106 1.00000
209 -2.7943 1.00000
210 -2.7725 1.00000
211 -2.7660 1.00000
212 -2.7479 1.00000
213 -2.7276 1.00000
214 -2.7249 1.00000
215 -2.7161 1.00000
216 -2.7125 1.00000
217 -2.7013 1.00000
218 -2.6585 1.00000
219 -2.3714 1.00000
220 -2.3675 1.00000
221 -2.3577 1.00000
222 -2.3567 1.00000
223 -2.3492 1.00000
224 -2.3414 1.00000
225 -2.2748 1.00000
226 -2.2716 1.00000
227 -2.2705 1.00000
228 -2.2692 1.00000
229 -2.2662 1.00000
230 -2.2613 1.00000
231 -2.1884 1.00000
232 -2.1863 1.00000
233 -2.1824 1.00000
234 -2.1762 1.00000
235 -2.1652 1.00000
236 -2.1474 1.00000
237 -2.0685 1.00000
238 -2.0634 1.00000
239 -2.0526 1.00000
240 -2.0505 1.00000
241 -2.0496 1.00000
242 -2.0263 1.00000
243 -2.0001 1.00000
244 -1.9952 1.00000
245 -1.9926 1.00000
246 -1.9887 1.00000
247 -1.9762 1.00000
248 -1.9035 1.00000
249 -1.6992 1.00000
250 -1.6961 1.00000
251 -1.6917 1.00000
252 -1.6670 1.00000
253 -1.6644 1.00000
254 -1.6626 1.00000
255 -1.6611 1.00000
256 -1.6466 1.00000
257 -1.6422 1.00000
258 -1.6276 1.00000
259 -1.6155 1.00000
260 -1.6116 1.00000
261 -1.6079 1.00000
262 -1.6036 1.00000
263 -1.5941 1.00000
264 -1.5911 1.00000
265 -1.5873 1.00000
266 -1.5782 1.00000
267 -1.5759 1.00000
268 -1.5703 1.00000
269 -1.4019 1.00000
270 -1.4007 1.00000
271 -1.3972 1.00000
272 -1.3861 1.00000
273 -1.3770 1.00000
274 -1.3751 1.00000
275 -1.3707 1.00000
276 -1.3649 1.00000
277 -1.3577 1.00000
278 -1.3513 1.00000
279 -1.3423 1.00000
280 -1.3222 1.00000
281 -1.3067 1.00000
282 -1.2981 1.00000
283 -1.2938 1.00000
284 -1.2892 1.00000
285 -1.2679 1.00000
286 -1.2322 1.00000
287 -1.2223 1.00000
288 -1.1293 1.00000
289 -1.1234 1.00000
290 -1.1190 1.00000
291 -1.1076 1.00000
292 -1.1051 1.00000
293 -1.1009 1.00000
294 -1.0972 1.00000
295 -1.0250 1.00000
296 -1.0216 1.00000
297 -1.0112 1.00000
298 -0.8230 1.00000
299 -0.8159 1.00000
300 -0.7884 1.00000
301 -0.6320 1.00000
302 -0.6250 1.00000
303 -0.6053 1.00000
304 -0.6030 1.00000
305 -0.6008 1.00000
306 -0.5989 1.00000
307 -0.5349 1.00000
308 -0.5306 1.00000
309 -0.5098 1.00000
310 -0.4031 1.00000
311 -0.3985 1.00000
312 -0.3930 1.00000
313 -0.3868 1.00000
314 -0.3775 1.00000
315 -0.3202 1.00000
316 -0.2787 1.00000
317 -0.2633 1.00000
318 -0.2185 1.00003
319 -0.1996 1.00027
320 -0.1980 1.00032
321 -0.1912 1.00063
322 -0.0903 0.92625
323 -0.0790 0.80149
324 -0.0393 0.18475
325 -0.0347 0.13052
326 -0.0229 0.02882
327 -0.0217 0.02132
328 -0.0216 0.02050
329 -0.0200 0.01207
330 -0.0180 0.00209
331 -0.0145 -0.01181
332 -0.0130 -0.01659
333 -0.0098 -0.02487
334 -0.0072 -0.02945
335 0.0141 -0.02877
336 0.0246 -0.01919
337 0.0267 -0.01736
338 0.0297 -0.01494
339 0.1813 -0.00000
340 0.1996 -0.00000
341 0.2041 -0.00000
342 0.2061 -0.00000
343 0.2176 -0.00000
344 0.2201 -0.00000
345 0.2230 -0.00000
346 0.2240 -0.00000
347 0.2322 -0.00000
348 0.2358 -0.00000
349 0.2389 -0.00000
350 0.2413 -0.00000
351 0.2430 -0.00000
352 0.2497 -0.00000
353 0.3764 -0.00000
354 0.5020 -0.00000
355 0.5075 -0.00000
356 0.5216 -0.00000
357 0.5806 -0.00000
358 0.5811 -0.00000
359 0.5814 -0.00000
360 0.5852 -0.00000
361 0.6657 -0.00000
362 0.8800 -0.00000
363 0.8862 -0.00000
364 0.9280 -0.00000
365 1.9948 0.00000
366 2.0004 0.00000
367 2.0017 0.00000
368 2.0041 0.00000
369 2.0054 0.00000
370 2.0069 0.00000
371 2.2404 0.00000
372 2.2645 0.00000
373 2.2951 0.00000
374 2.2997 0.00000
375 2.3130 0.00000
376 2.3304 0.00000
377 2.3378 0.00000
378 2.3506 0.00000
379 2.4709 0.00000
380 2.5375 0.00000
381 2.5412 0.00000
382 2.5513 0.00000
383 2.5554 0.00000
384 2.5643 0.00000
385 2.5955 0.00000
386 2.6816 0.00000
387 2.6884 0.00000
388 2.7146 0.00000
389 2.9999 0.00000
390 3.0072 0.00000
391 3.0161 0.00000
392 3.6055 0.00000
393 3.6328 0.00000
394 3.6401 0.00000
395 3.6492 0.00000
396 3.6732 0.00000
397 3.7423 0.00000
398 4.0522 0.00000
399 4.3513 0.00000
400 4.4401 0.00000
401 4.5813 0.00000
402 4.6064 0.00000
403 4.6173 0.00000
404 4.7341 0.00000
405 4.8146 0.00000
406 4.9675 0.00000
407 5.0781 0.00000
408 5.4109 0.00000
409 5.4326 0.00000
410 5.4747 0.00000
411 5.4875 0.00000
412 5.5177 0.00000
413 5.5454 0.00000
414 5.6055 0.00000
415 5.6446 0.00000
416 5.7291 0.00000
417 5.8352 0.00000
418 5.9503 0.00000
419 5.9885 0.00000
420 6.0197 0.00000
421 6.0363 0.00000
422 6.0737 0.00000
423 6.1656 0.00000
424 6.2010 0.00000
425 6.2584 0.00000
426 6.3158 0.00000
427 6.3701 0.00000
428 6.4528 0.00000
429 6.5385 0.00000
430 6.5536 0.00000
431 6.6054 0.00000
432 6.6175 0.00000
433 6.6505 0.00000
434 6.6854 0.00000
435 6.7060 0.00000
436 6.7244 0.00000
437 6.8590 0.00000
438 7.0323 0.00000
439 7.0751 0.00000
440 7.1163 0.00000
441 7.1528 0.00000
442 7.1784 0.00000
443 7.2099 0.00000
444 7.2462 0.00000
445 7.3070 0.00000
446 7.3355 0.00000
447 7.3750 0.00000
448 7.4671 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1501 1.00000
2 -21.6745 1.00000
3 -21.0648 1.00000
4 -20.7576 1.00000
5 -10.8008 1.00000
6 -9.4391 1.00000
7 -9.4111 1.00000
8 -9.2130 1.00000
9 -8.7559 1.00000
10 -8.1532 1.00000
11 -8.1410 1.00000
12 -8.0366 1.00000
13 -7.4587 1.00000
14 -7.3964 1.00000
15 -7.2669 1.00000
16 -7.2547 1.00000
17 -7.1317 1.00000
18 -7.0369 1.00000
19 -6.9876 1.00000
20 -6.9369 1.00000
21 -6.9118 1.00000
22 -6.8855 1.00000
23 -6.8654 1.00000
24 -6.8299 1.00000
25 -6.7770 1.00000
26 -6.7425 1.00000
27 -6.7132 1.00000
28 -6.6811 1.00000
29 -6.5846 1.00000
30 -6.5805 1.00000
31 -6.5312 1.00000
32 -6.5222 1.00000
33 -6.5202 1.00000
34 -6.3889 1.00000
35 -6.3785 1.00000
36 -6.3665 1.00000
37 -6.3067 1.00000
38 -6.3037 1.00000
39 -6.2554 1.00000
40 -6.1991 1.00000
41 -6.1833 1.00000
42 -6.1790 1.00000
43 -6.1569 1.00000
44 -6.1517 1.00000
45 -6.0407 1.00000
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48 -5.9533 1.00000
49 -5.9378 1.00000
50 -5.9337 1.00000
51 -5.8897 1.00000
52 -5.8770 1.00000
53 -5.8418 1.00000
54 -5.8319 1.00000
55 -5.8012 1.00000
56 -5.7851 1.00000
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58 -5.7775 1.00000
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60 -5.7678 1.00000
61 -5.7629 1.00000
62 -5.7503 1.00000
63 -5.7466 1.00000
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76 -5.3639 1.00000
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230 -2.1904 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.61128
E6 (eV) : -19.8713
E8 (eV) : -17.7400
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 384667.05102383998.19891************ -186.70885 222.52344 101.89512
Hartree394968.79630394406.76015************ -66.81658 175.73692 150.84564
E(xc) -2990.08344 -2990.79982 -3010.00426 -0.44437 0.10197 -0.32606
Local ************************797784.53942 229.70783 -391.85525 -256.61810
n-local 307.43663 310.33416 243.11974 -1.00553 -0.07372 -0.43189
augment 3335.65864 3337.36644 3450.73685 1.03109 -0.72290 0.28092
Kinetic 9850.13011 9855.78220 10172.84070 20.15096 -3.52947 6.31463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.57785 -39.52249 -26.56391 0.00032 -0.02260 -0.03261
-------------------------------------------------------------------------------------
Total -67.87293 -63.88238 -3.33016 -4.08514 2.15840 1.92766
in kB -35.16204 -33.09471 -1.72521 -2.11633 1.11817 0.99864
external pressure = -23.33 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.370E+01 0.459E+01 -.788E+03 0.369E+01 -.459E+01 0.787E+03 0.787E-02 -.163E-02 0.439E+00 0.473E-02 -.346E-02 -.756E-01
-.448E+02 0.222E+02 -.243E+04 0.454E+02 -.222E+02 0.243E+04 -.580E+00 0.311E-01 0.163E+01 -.113E-02 -.318E-02 -.435E-01
0.334E+01 0.832E+02 -.256E+04 -.316E+01 -.836E+02 0.256E+04 -.178E+00 0.323E+00 0.100E+01 -.111E-02 -.568E-02 -.355E-01
0.607E+02 0.172E+02 -.243E+04 -.607E+02 -.173E+02 0.243E+04 0.508E-02 0.116E+00 0.227E+01 -.529E-02 0.292E-03 -.360E-01
-.335E+02 0.539E+02 -.260E+04 0.336E+02 -.540E+02 0.260E+04 -.152E-01 0.731E-02 0.695E+00 0.530E-02 -.861E-02 -.358E-01
0.112E+02 -.881E+02 -.253E+04 -.111E+02 0.885E+02 0.253E+04 -.184E+00 -.336E+00 0.833E+00 -.581E-02 0.896E-02 -.398E-01
0.505E+01 -.213E+02 -.263E+04 -.506E+01 0.213E+02 0.263E+04 0.471E-02 -.878E-02 0.932E+00 0.136E-03 0.189E-02 -.352E-01
0.437E+02 -.502E+02 -.259E+04 -.438E+02 0.504E+02 0.259E+04 0.132E+00 -.224E+00 0.764E+00 -.321E-02 0.461E-02 -.326E-01
0.102E+01 0.123E+02 -.263E+04 -.103E+01 -.123E+02 0.263E+04 0.586E-02 0.247E-01 0.954E+00 0.164E-02 -.387E-02 -.332E-01
0.348E+02 0.437E+02 -.260E+04 -.350E+02 -.441E+02 0.260E+04 0.178E+00 0.342E+00 0.122E+01 -.228E-02 -.156E-02 -.340E-01
0.397E+02 0.647E+01 -.260E+04 -.401E+02 -.646E+01 0.260E+04 0.359E+00 -.178E-01 0.108E+01 0.642E-03 0.177E-02 -.331E-01
-.558E+01 0.162E+02 -.263E+04 0.556E+01 -.162E+02 0.263E+04 0.270E-01 0.913E-02 0.973E+00 -.185E-02 -.574E-02 -.349E-01
-.544E+02 0.988E+01 -.259E+04 0.544E+02 -.986E+01 0.259E+04 -.236E-01 -.131E-01 0.834E+00 0.590E-02 -.414E-02 -.384E-01
-.544E+01 0.429E+01 -.263E+04 0.543E+01 -.436E+01 0.263E+04 0.684E-02 0.697E-01 0.987E+00 0.421E-02 0.514E-03 -.386E-01
-.467E+02 -.580E+02 -.258E+04 0.467E+02 0.580E+02 0.258E+04 0.340E-01 0.708E-01 0.493E+00 0.167E-02 0.632E-02 -.409E-01
-.551E+00 -.311E+02 -.262E+04 0.593E+00 0.311E+02 0.262E+04 -.371E-01 0.365E-01 0.972E+00 -.598E-02 0.338E-02 -.389E-01
-.958E+01 -.205E+02 -.263E+04 0.954E+01 0.205E+02 0.263E+04 0.361E-01 0.306E-02 0.979E+00 0.740E-02 0.493E-02 -.378E-01
-.508E+02 0.830E+02 -.293E+03 0.539E+02 -.875E+02 0.293E+03 -.394E+01 0.595E+01 -.385E+00 0.443E-04 -.319E-02 -.406E-02
-.501E+02 -.621E+02 -.270E+03 0.523E+02 0.649E+02 0.268E+03 -.342E+01 -.455E+01 0.237E+01 -.763E-04 0.692E-03 -.446E-02
-.289E+02 -.921E+00 -.318E+03 0.350E+02 0.126E+01 0.320E+03 -.633E+01 -.486E+00 -.171E+01 -.220E-02 -.611E-03 -.240E-02
0.557E+02 -.788E+02 -.327E+03 -.600E+02 0.868E+02 0.329E+03 0.383E+01 -.752E+01 -.182E+01 -.204E-02 0.697E-03 -.891E-03
-.146E+02 0.222E+02 -.174E+04 -.160E+02 -.160E+02 0.175E+04 0.331E+02 -.594E+01 -.108E+02 -.754E-02 -.692E-02 -.309E-01
0.146E+03 0.665E+02 -.187E+04 -.161E+03 -.105E+03 0.186E+04 0.149E+02 0.379E+02 0.614E+01 -.113E-01 -.201E-02 -.588E-02
-.296E+03 0.222E+02 -.139E+04 0.337E+03 -.207E+02 0.137E+04 -.425E+02 -.243E+01 0.175E+02 0.339E-01 -.313E-02 -.141E-01
0.144E+03 -.267E+03 -.138E+04 -.169E+03 0.321E+03 0.138E+04 0.221E+02 -.500E+02 -.519E+01 -.209E-01 0.330E-01 0.478E-02
0.701E+02 0.240E+03 -.145E+04 -.729E+02 -.242E+03 0.145E+04 0.758E+01 0.882E-01 -.368E+01 -.550E-02 -.953E-02 0.311E-02
-----------------------------------------------------------------------------------------------
-.251E+02 0.268E+02 0.281E+01 -.711E-13 -.853E-13 0.136E-10 0.252E+02 -.268E+02 0.381E+00 -.153E-01 0.862E-02 -.318E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08765 6.40291 29.02035 -0.001522 0.003948 0.176446
9.70259 8.80171 29.02012 -0.000311 -0.002475 0.169800
8.31767 6.40280 29.02091 0.003395 0.007324 0.174838
6.93077 8.80274 29.01613 -0.004588 0.005105 0.164105
12.47262 4.00072 29.02056 0.020162 0.005922 0.212292
11.08489 1.59971 29.01526 0.034656 0.025741 0.187817
9.70239 4.00123 29.01622 0.004836 -0.006141 0.173483
2.77173 1.60077 29.02033 0.009697 0.019760 0.200716
15.24591 8.80593 29.01676 -0.001010 -0.027764 0.181930
13.85974 6.40462 29.02083 -0.000072 -0.024749 0.216695
12.47461 8.80293 29.01636 0.003847 0.001890 0.180893
5.54543 6.40410 29.02158 -0.005241 -0.013868 0.203403
8.31980 1.59983 29.01568 -0.024754 0.017425 0.182921
6.93295 4.00123 29.02136 -0.019416 0.006314 0.196034
5.54693 1.60005 29.02077 -0.021591 0.014724 0.209141
4.15906 4.00184 29.01710 -0.009543 -0.000108 0.220280
12.47358 7.19771 2.28943 0.026143 0.020467 -0.352560
11.09103 4.80278 2.28824 -0.001774 -0.035313 -0.357420
9.70311 7.20049 2.29709 0.006569 0.004864 -0.377843
2.78096 4.79430 2.30758 -0.074172 0.065219 -0.462605
11.08568 9.60135 2.28851 0.027214 0.005083 -0.352428
4.15584 2.40870 2.30432 0.036443 -0.095287 -0.445348
2.77647 0.00093 2.28674 -0.019494 0.005893 -0.352468
1.40152 2.40788 2.29799 -0.080440 -0.044790 -0.409998
8.31784 4.80377 2.28730 -0.015164 -0.048439 -0.342952
6.93327 7.20115 2.28817 -0.030768 -0.004771 -0.327151
5.53631 4.79600 2.30171 0.099222 0.043640 -0.440127
4.15892 7.18893 2.29348 0.004841 0.068724 -0.374689
9.70610 2.39638 2.28814 -0.013179 0.061714 -0.333468
8.31953 0.00237 2.28848 -0.036685 -0.032480 -0.352074
6.92059 2.40498 2.29225 0.058328 -0.016320 -0.377387
11.08823 0.00288 2.28662 0.041068 -0.028862 -0.351334
5.53672 3.19931 4.53811 0.040723 -0.016371 0.215941
4.16175 5.58857 4.54522 0.012527 0.048781 0.220043
2.78633 3.20235 4.55090 -0.034777 -0.032522 0.224602
12.47571 5.59674 4.52854 -0.025601 0.013176 0.174109
6.93707 0.79768 4.52259 0.009345 -0.009375 0.117989
11.09389 7.99765 4.52550 0.001854 0.003185 0.131840
4.16100 0.79314 4.52612 -0.003399 -0.030416 0.158704
13.86588 7.99741 4.52205 0.002373 0.010630 0.107817
9.70459 5.59255 4.52889 -0.007811 -0.004036 0.143133
8.32211 3.19013 4.51788 -0.014291 0.011695 0.108708
6.93466 5.59863 4.52418 0.031393 0.014992 0.139747
11.09329 3.19341 4.52238 -0.014742 0.000563 0.126131
8.31622 7.99732 4.52715 -0.009848 -0.005672 0.130900
1.38726 0.79833 4.52118 -0.002160 -0.018917 0.122531
5.54328 7.99984 4.52045 0.007242 0.003943 0.094430
9.70548 0.79571 4.53212 0.001804 -0.007309 0.107052
6.95833 3.98815 6.78591 0.001032 -0.043904 -0.087909
5.55759 1.56782 6.81047 0.003955 -0.029429 0.021676
4.16428 3.98035 6.85958 -0.073852 0.021630 0.176560
8.32502 1.58585 6.82976 -0.005772 -0.022598 0.040578
5.56024 6.40495 6.81142 -0.029850 0.044660 0.018150
15.25073 8.79220 6.82180 -0.003171 -0.009449 0.038424
13.85444 6.40259 6.81627 0.000963 0.011775 0.032451
12.48019 8.78776 6.81849 0.001270 0.006140 0.039391
2.76957 1.56903 6.81187 -0.006886 -0.007129 0.037300
12.45958 3.99081 6.81513 -0.016835 -0.000725 0.030331
11.09015 1.58704 6.82163 0.006511 0.005609 0.042762
9.70920 3.98871 6.82383 0.037282 0.002995 0.043940
9.70654 8.78277 6.81971 -0.003616 -0.000151 0.029948
8.32426 6.39002 6.83546 0.011201 0.018364 0.068105
6.93501 8.78806 6.81795 -0.001079 0.000896 0.033952
11.08880 6.39084 6.82230 -0.000023 -0.002857 0.028260
7.22797 3.35494 9.61994 -0.784546 1.448478 -0.297377
7.25672 4.95211 9.15789 -1.239127 -1.756460 0.774626
5.15924 4.13777 9.38455 -0.212043 -0.146470 -0.356414
3.77300 4.88414 9.32985 -0.432221 0.525829 0.071978
6.65059 4.19279 9.57198 2.494308 0.286472 -0.286077
4.18091 4.03450 9.12266 0.073668 -0.411768 -0.029952
8.44745 4.54102 11.75467 -1.950762 -0.952029 1.140422
6.49313 5.73144 12.45862 -2.649573 3.806502 0.821249
7.05611 4.47562 12.32490 4.767835 -2.781119 -1.796996
-----------------------------------------------------------------------------------
total drift: -0.000398 -0.001004 0.005919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9752039184 eV
energy without entropy= -454.9762186198 energy(sigma->0) = -454.97554215
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.211 7.201 7.786
2 0.374 0.211 7.201 7.786
3 0.374 0.211 7.200 7.786
4 0.374 0.210 7.202 7.786
5 0.373 0.210 7.201 7.784
6 0.374 0.210 7.203 7.787
7 0.374 0.211 7.201 7.786
8 0.374 0.210 7.201 7.785
9 0.374 0.210 7.203 7.787
10 0.374 0.210 7.201 7.785
11 0.374 0.210 7.202 7.786
12 0.374 0.210 7.201 7.785
13 0.374 0.210 7.203 7.787
14 0.374 0.210 7.201 7.785
15 0.373 0.210 7.201 7.785
16 0.374 0.209 7.202 7.785
17 0.365 0.272 7.197 7.834
18 0.365 0.272 7.198 7.835
19 0.366 0.273 7.196 7.835
20 0.366 0.274 7.197 7.837
21 0.365 0.272 7.197 7.834
22 0.366 0.274 7.197 7.837
23 0.365 0.272 7.198 7.835
24 0.365 0.272 7.201 7.838
25 0.365 0.272 7.197 7.834
26 0.366 0.272 7.196 7.834
27 0.366 0.273 7.198 7.837
28 0.365 0.272 7.200 7.836
29 0.365 0.272 7.195 7.832
30 0.365 0.272 7.195 7.832
31 0.365 0.271 7.201 7.837
32 0.365 0.272 7.195 7.832
33 0.368 0.279 7.198 7.845
34 0.367 0.278 7.198 7.844
35 0.368 0.279 7.196 7.843
36 0.367 0.276 7.199 7.843
37 0.367 0.276 7.200 7.842
38 0.367 0.276 7.199 7.841
39 0.367 0.276 7.200 7.843
40 0.367 0.276 7.200 7.843
41 0.366 0.275 7.200 7.841
42 0.367 0.277 7.198 7.842
43 0.367 0.277 7.200 7.843
44 0.367 0.276 7.200 7.843
45 0.366 0.275 7.200 7.842
46 0.367 0.276 7.199 7.842
47 0.367 0.276 7.200 7.843
48 0.367 0.276 7.200 7.843
49 0.374 0.224 7.214 7.812
50 0.376 0.214 7.212 7.802
51 0.357 0.240 7.168 7.764
52 0.376 0.216 7.205 7.798
53 0.376 0.216 7.214 7.805
54 0.376 0.216 7.201 7.794
55 0.376 0.215 7.211 7.803
56 0.377 0.217 7.200 7.795
57 0.375 0.213 7.209 7.797
58 0.375 0.214 7.209 7.798
59 0.376 0.216 7.202 7.794
60 0.376 0.218 7.203 7.797
61 0.377 0.217 7.201 7.794
62 0.377 0.218 7.204 7.800
63 0.377 0.217 7.200 7.794
64 0.377 0.217 7.201 7.794
65 1.106 0.555 0.312 1.972
66 1.049 0.524 0.282 1.855
67 1.136 0.782 0.343 2.261
68 1.191 0.647 0.363 2.200
69 0.147 0.636 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.155 0.617 0.000 0.773
72 0.154 0.633 0.000 0.788
73 0.520 0.708 0.113 1.341
--------------------------------------------------
tot 29.30 21.38 462.24 512.92
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 -0.01 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5046.840
User time (sec): 4075.543
System time (sec): 971.297
Elapsed time (sec): 5050.464
Maximum memory used (kb): 213704.
Average memory used (kb): N/A
Minor page faults: 160982
Major page faults: 0
Voluntary context switches: 3087