./iterations/neb0_image03_iter46_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 12:19:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 3 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 10 2.77 16 2.77 1 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 14 2.77 5 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.78 12 2.78 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 3 2.77 16 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 22 2.80 21 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.77 38 2.77 19 2.77 36 2.77 21 2.77 28 2.77 18 2.77 20 2.77
30 2.77 1 2.80 10 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 24 2.77 17 2.77
44 2.77 7 2.79 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.77 17 2.77 41 2.77 21 2.77 23 2.77 18 2.77 26 2.77
25 2.77 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 30 2.77 23 2.77 17 2.77 19 2.77 38 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.75 27 2.77 35 2.77 31 2.77 39 2.77 21 2.77 23 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.75 21 2.77 24 2.77 39 2.77 22 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 20 2.77 46 2.77 23 2.77 18 2.77 22 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 42 2.77 27 2.77 26 2.77
19 2.77 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.080- 43 2.75 45 2.76 32 2.77 47 2.77 28 2.77 27 2.77 19 2.77 25 2.77
23 2.78 3 2.79 12 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 26 2.77 33 2.77 28 2.77
25 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 40 2.77 32 2.77 20 2.77 47 2.77 26 2.77 27 2.77 17 2.77
30 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 30 2.77 18 2.77 31 2.77 32 2.77 48 2.77
24 2.77 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 29 2.77 48 2.77 32 2.77 17 2.77
28 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 22 2.77 25 2.77 29 2.77 27 2.77 21 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 49 2.75 22 2.75 31 2.76 37 2.77 39 2.77 27 2.77 35 2.78 34 2.78
43 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 40 2.78 33 2.78 47 2.78
53 2.78 43 2.78 51 2.80 55 2.80
35 0.078 0.328 0.158- 24 2.76 51 2.76 44 2.76 46 2.77 22 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 31 2.77 21 2.77 39 2.77 48 2.77
38 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 36 2.77 40 2.77 45 2.77 39 2.77 41 2.77
37 2.77 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 22 2.77 23 2.77 38 2.77 35 2.77 37 2.77
46 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.76 19 2.77 42 2.77 43 2.77 44 2.77
38 2.77 45 2.79 60 2.80 64 2.81
42 0.580 0.328 0.158- 29 2.75 49 2.76 48 2.76 31 2.76 44 2.76 37 2.77 25 2.77 41 2.77
33 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 53 2.78 47 2.78 33 2.78 49 2.78
34 2.78 45 2.78 42 2.78 62 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 35 2.76 29 2.76 42 2.76 48 2.77 36 2.77 41 2.77
18 2.77 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 39 2.76 19 2.76 46 2.76 26 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 47 2.77 24 2.77 48 2.77 39 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.77 46 2.77 26 2.77 45 2.77 28 2.77 40 2.77
43 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.76 32 2.77 40 2.77 44 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 33 2.75 42 2.76 52 2.77 50 2.77 43 2.78 53 2.79 60 2.79 51 2.79
62 2.83
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80
33 2.82
51 0.160 0.411 0.235- 58 2.76 35 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 68 2.75 47 2.75 54 2.77 63 2.77 43 2.78 34 2.78 62 2.79 49 2.79
55 2.80 51 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.78 58 2.78 51 2.79 53 2.80
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.78 42 2.79 49 2.79 41 2.80
62 2.81
61 0.412 0.912 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.20 61 2.74 64 2.75 63 2.76 41 2.76 45 2.77 53 2.79 43 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 62 2.75 55 2.75 60 2.77 58 2.77 56 2.77 61 2.78 41 2.81 38 2.81
36 2.81
65 0.539 0.409 0.332- 69 1.09 71 1.38 66 1.76 73 1.87
66 0.459 0.572 0.304- 69 1.01 65 1.76 62 2.20
67 0.251 0.498 0.327- 70 0.98 68 1.57
68 0.109 0.638 0.326- 70 0.98 67 1.57 53 2.75
69 0.444 0.497 0.318- 66 1.01 65 1.09
70 0.155 0.539 0.317- 67 0.98 68 0.98
71 0.588 0.345 0.374- 65 1.38
72 0.344 0.463 0.400-
73 0.464 0.484 0.390- 65 1.87
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660796920 0.663024320 0.000890980
0.411037200 0.912980030 0.000685900
0.411060720 0.663124920 0.000976750
0.160925040 0.913000080 0.000988290
0.910898390 0.412973590 0.000997520
0.911176390 0.162826600 0.001204530
0.660983230 0.413022980 0.000983540
0.161040750 0.163098440 0.000913900
0.910940410 0.913035110 0.001163310
0.910690410 0.663092540 0.000836520
0.660843080 0.912997410 0.000893130
0.161044630 0.663035800 0.000892350
0.660998270 0.162889150 0.001060480
0.411209520 0.412845110 0.001009280
0.410976300 0.162827380 0.000986500
0.161016730 0.412817610 0.000879390
0.744331630 0.745982290 0.079849530
0.744476830 0.495796140 0.079946110
0.494628050 0.746045890 0.079918020
0.994468760 0.495865340 0.079745170
0.494603690 0.995923220 0.079963760
0.244870860 0.246043740 0.080058560
0.244689510 0.996150930 0.079713500
0.994809210 0.245990220 0.080111050
0.494786410 0.495681100 0.079940890
0.244564890 0.745831440 0.079859970
0.244612960 0.495727900 0.079625680
0.994517430 0.745812950 0.079834130
0.744590930 0.245851820 0.080081050
0.744302830 0.996124360 0.080102220
0.494674210 0.245874810 0.080078910
0.994645210 0.995669850 0.080296630
0.328349600 0.328333560 0.157393020
0.077669460 0.578720490 0.156812810
0.077846910 0.328461590 0.157665570
0.827622880 0.578456300 0.157416290
0.578080770 0.078944160 0.157910440
0.578116470 0.828761030 0.157687970
0.328133980 0.078756650 0.157694010
0.827648730 0.829592070 0.157487460
0.578788270 0.578269450 0.157490790
0.579566510 0.327886220 0.157562170
0.328485290 0.578844260 0.156812100
0.828817250 0.328008300 0.157699480
0.327340680 0.830406910 0.157105690
0.078018370 0.078887840 0.157796750
0.077903700 0.829243250 0.157715250
0.828209490 0.078804480 0.158002370
0.412260110 0.410062640 0.234608820
0.411989910 0.160382090 0.237095090
0.159963080 0.410729920 0.235486250
0.662263120 0.160850240 0.237197440
0.161341120 0.662898930 0.234785960
0.911022110 0.911996660 0.237184050
0.909015420 0.662824680 0.235497520
0.661124860 0.911887810 0.236988610
0.161516490 0.160868350 0.236962860
0.910956170 0.411511470 0.236987980
0.911753860 0.161253570 0.237182240
0.663744810 0.410844490 0.236226110
0.411641060 0.912310700 0.236936240
0.412051870 0.665126260 0.235056480
0.161492020 0.912589180 0.237062630
0.661590420 0.661587050 0.237080000
0.538767530 0.409233170 0.332089680
0.458647720 0.571904640 0.304076320
0.251415090 0.497982750 0.327183940
0.108519920 0.638038040 0.325723050
0.443973070 0.497401750 0.318394090
0.154981350 0.539159870 0.316960450
0.588167800 0.345171360 0.374279540
0.344378300 0.463367030 0.400258090
0.463777220 0.483997130 0.389738230
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66079692 0.66302432 0.00089098
0.41103720 0.91298003 0.00068590
0.41106072 0.66312492 0.00097675
0.16092504 0.91300008 0.00098829
0.91089839 0.41297359 0.00099752
0.91117639 0.16282660 0.00120453
0.66098323 0.41302298 0.00098354
0.16104075 0.16309844 0.00091390
0.91094041 0.91303511 0.00116331
0.91069041 0.66309254 0.00083652
0.66084308 0.91299741 0.00089313
0.16104463 0.66303580 0.00089235
0.66099827 0.16288915 0.00106048
0.41120952 0.41284511 0.00100928
0.41097630 0.16282738 0.00098650
0.16101673 0.41281761 0.00087939
0.74433163 0.74598229 0.07984953
0.74447683 0.49579614 0.07994611
0.49462805 0.74604589 0.07991802
0.99446876 0.49586534 0.07974517
0.49460369 0.99592322 0.07996376
0.24487086 0.24604374 0.08005856
0.24468951 0.99615093 0.07971350
0.99480921 0.24599022 0.08011105
0.49478641 0.49568110 0.07994089
0.24456489 0.74583144 0.07985997
0.24461296 0.49572790 0.07962568
0.99451743 0.74581295 0.07983413
0.74459093 0.24585182 0.08008105
0.74430283 0.99612436 0.08010222
0.49467421 0.24587481 0.08007891
0.99464521 0.99566985 0.08029663
0.32834960 0.32833356 0.15739302
0.07766946 0.57872049 0.15681281
0.07784691 0.32846159 0.15766557
0.82762288 0.57845630 0.15741629
0.57808077 0.07894416 0.15791044
0.57811647 0.82876103 0.15768797
0.32813398 0.07875665 0.15769401
0.82764873 0.82959207 0.15748746
0.57878827 0.57826945 0.15749079
0.57956651 0.32788622 0.15756217
0.32848529 0.57884426 0.15681210
0.82881725 0.32800830 0.15769948
0.32734068 0.83040691 0.15710569
0.07801837 0.07888784 0.15779675
0.07790370 0.82924325 0.15771525
0.82820949 0.07880448 0.15800237
0.41226011 0.41006264 0.23460882
0.41198991 0.16038209 0.23709509
0.15996308 0.41072992 0.23548625
0.66226312 0.16085024 0.23719744
0.16134112 0.66289893 0.23478596
0.91102211 0.91199666 0.23718405
0.90901542 0.66282468 0.23549752
0.66112486 0.91188781 0.23698861
0.16151649 0.16086835 0.23696286
0.91095617 0.41151147 0.23698798
0.91175386 0.16125357 0.23718224
0.66374481 0.41084449 0.23622611
0.41164106 0.91231070 0.23693624
0.41205187 0.66512626 0.23505648
0.16149202 0.91258918 0.23706263
0.66159042 0.66158705 0.23708000
0.53876753 0.40923317 0.33208968
0.45864772 0.57190464 0.30407632
0.25141509 0.49798275 0.32718394
0.10851992 0.63803804 0.32572305
0.44397307 0.49740175 0.31839409
0.15498135 0.53915987 0.31696045
0.58816780 0.34517136 0.37427954
0.34437830 0.46336703 0.40025809
0.46377722 0.48399713 0.38973823
position of ions in cartesian coordinates (Angst):
11.00163043 6.36605217 0.02588512
9.61818641 8.76601103 0.01992705
8.23338806 6.36701808 0.02837694
6.84532928 8.76620354 0.02871221
12.38833666 3.96518097 0.02898036
11.00474168 1.56338553 0.03499450
9.61782630 3.96565519 0.02857421
2.68957047 1.56599561 0.02655100
15.16086819 8.76653988 0.03379696
13.77255251 6.36670719 0.02430292
12.38785534 8.76617790 0.02594758
5.46099086 6.36616239 0.02592492
8.23138885 1.56398611 0.03080950
6.84762436 3.96394737 0.02932202
5.45907808 1.56339302 0.02866020
4.07360970 3.96368333 0.02554840
12.38764463 7.16257614 2.31982143
11.00236022 4.76040471 2.32262731
9.61955880 7.16318680 2.32181123
13.77437913 4.76106913 2.31678952
11.00447102 9.56239309 2.32314009
4.07878950 2.36239794 2.32589425
8.23496002 9.56457945 2.31586943
12.39298362 2.36188406 2.32741922
8.23343002 4.75930014 2.32247566
6.84594499 7.16112775 2.32012474
5.46004165 4.75974950 2.31331805
15.16049062 7.16095022 2.31937402
9.61807159 2.36055521 2.32654764
13.77397519 9.56432434 2.32716268
6.84739758 2.36077595 2.32648547
16.54697635 9.55996035 2.33281076
5.46047931 3.15250664 4.57264683
4.06922113 5.55660587 4.55579033
2.68389099 3.15373593 4.58056507
12.38241449 5.55406924 4.57332288
6.84674611 0.75798523 4.58767913
11.00371367 7.95737923 4.58121584
4.07457182 0.75618484 4.58139132
13.77485948 7.96535849 4.57539054
9.62257449 5.55227520 4.57548729
8.24321603 3.14821149 4.57756105
6.85067704 5.55779426 4.55576971
11.00731058 3.14938365 4.58155024
8.23251164 7.97318221 4.56429921
1.30229253 0.75744447 4.58437616
5.46057832 7.96200928 4.58200839
9.61912368 0.75664409 4.59034992
6.84384767 3.93723138 6.81595206
5.45676053 1.53991448 6.88818420
4.05035499 3.94363829 6.84144351
8.23410952 1.54440944 6.89115771
5.46351929 6.36484823 6.82109840
15.15601739 8.75656916 6.89076870
13.75249720 6.36413532 6.84177093
12.38482840 8.75552404 6.88509069
2.68248256 1.54458332 6.88434259
12.38087208 3.95114237 6.88507239
11.00242402 1.54828203 6.89071611
9.63636731 3.94473834 6.86293823
9.62117095 8.75958443 6.88356922
8.25547116 6.38623402 6.82895766
6.84933753 8.76225827 6.88724115
11.00246045 6.35225217 6.88774579
8.24182454 3.92926719 9.64800614
8.25530533 5.49116324 8.83415047
5.54795583 4.78139952 9.50548257
4.74008089 6.12614549 9.46304019
7.67960598 4.77582103 9.25011622
4.70706796 5.17676314 9.20846552
8.43439696 3.31417539 10.87372333
6.38673907 4.44903542 11.62846286
7.82486476 4.64711608 11.32283556
--------------------------------------------------------------------------------------------------------
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 4627 (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 : 8992
total energy-change (2. order) : 0.4228415E+04 (-0.2538622E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14432.978591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846377
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404762.39158233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05326968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00479003
eigenvalues EBANDS = 2475.35223017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.41515817 eV
energy without entropy = 4228.41036815 energy(sigma->0) = 4228.41356150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4331248E+04 (-0.3928271E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14432.978591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846377
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404762.39158233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05326968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00054972
eigenvalues EBANDS = -1855.89115106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.83246336 eV
energy without entropy = -102.83301308 energy(sigma->0) = -102.83264660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3230454E+03 (-0.3021556E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14432.978591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846377
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404762.39158233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05326968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01009226
eigenvalues EBANDS = -2178.94610000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.87786977 eV
energy without entropy = -425.88796203 energy(sigma->0) = -425.88123385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8630454E+01 (-0.8520511E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14432.978591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846377
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404762.39158233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05326968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01104919
eigenvalues EBANDS = -2187.57751121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50832404 eV
energy without entropy = -434.51937323 energy(sigma->0) = -434.51200711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3019245E+00 (-0.3010242E+00)
number of electron 674.0000009 magnetization 69.8720084
augmentation part 188.3117767 magnetization 53.6382079
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14432.978591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98451E+01 rms(broyden)= 0.98447E+01
rms(prec ) = 0.99215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846377
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404762.39158233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05326968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01122530
eigenvalues EBANDS = -2187.87961180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81024852 eV
energy without entropy = -434.82147382 energy(sigma->0) = -434.81399029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4709900E+02 (-0.1103249E+02)
number of electron 674.0000009 magnetization 67.3573780
augmentation part 199.5076539 magnetization 49.9579130
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.821637 electrons x Angstroem
Tr[quadrupol] -14419.701034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019750 eV
added-field ion interaction 6.939277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73450E+01 rms(broyden)= 0.73443E+01
rms(prec ) = 0.79100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
0.8521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57181900
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -403923.69606099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55217705
PAW double counting = 51971.14543898 -50263.10766881
entropy T*S EENTRO = 0.00348794
eigenvalues EBANDS = -2901.06650099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.71124468 eV
energy without entropy = -387.71473261 energy(sigma->0) = -387.71240732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.4105002E+03 (-0.4265167E+02)
number of electron 674.0000008 magnetization 65.9785522
augmentation part 181.8690177 magnetization 45.4982440
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.542798 electrons x Angstroem
Tr[quadrupol] -14437.799229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.252378 eV
added-field ion interaction -133.343651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15407E+02 rms(broyden)= 0.15407E+02
rms(prec ) = 0.20461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5638
0.9961 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1219.05626297
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404736.88795323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.43779285
PAW double counting = 55571.76238768 -53894.25221421
entropy T*S EENTRO = -0.01534887
eigenvalues EBANDS = -2316.19845716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -798.21146682 eV
energy without entropy = -798.19611795 energy(sigma->0) = -798.20635053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9912
total energy-change (2. order) : 0.3089329E+03 (-0.9598565E+01)
number of electron 674.0000009 magnetization 62.9309593
augmentation part 195.0641500 magnetization 52.0380999
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.110268 electrons x Angstroem
Tr[quadrupol] -14438.456410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036063 eV
added-field ion interaction 29.252776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88900E+01 rms(broyden)= 0.88896E+01
rms(prec ) = 0.99840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
1.3431 0.3270 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.86900571
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404578.94161038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07773456
PAW double counting = 57420.82062594 -55766.13597549
entropy T*S EENTRO = 0.01113299
eigenvalues EBANDS = -2305.86549415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.27851767 eV
energy without entropy = -489.28965066 energy(sigma->0) = -489.28222867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.5633961E+02 (-0.6998948E+01)
number of electron 674.0000009 magnetization 60.2343101
augmentation part 199.6152484 magnetization 50.0680974
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.110935 electrons x Angstroem
Tr[quadrupol] -14417.592789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036107 eV
added-field ion interaction -22.641090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64299E+01 rms(broyden)= 0.64297E+01
rms(prec ) = 0.88965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
1.6978 0.6579 0.3380 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.97509639
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -403897.39558372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.13710855
PAW double counting = 60291.37746756 -58668.47859538
entropy T*S EENTRO = 0.00810151
eigenvalues EBANDS = -2853.44856251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.93890445 eV
energy without entropy = -432.94700596 energy(sigma->0) = -432.94160495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.6632985E+02 (-0.3195506E+01)
number of electron 674.0000009 magnetization 58.0284533
augmentation part 200.1705923 magnetization 41.7443063
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.114904 electrons x Angstroem
Tr[quadrupol] -14443.118158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036365 eV
added-field ion interaction -29.374927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21807E+01 rms(broyden)= 0.21804E+01
rms(prec ) = 0.22927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
1.9556 0.5961 0.5961 0.3266 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.24100029
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404510.67909169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.75575481
PAW double counting = 60783.80952905 -59157.05503294
entropy T*S EENTRO = -0.01476635
eigenvalues EBANDS = -2175.55250636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.60905004 eV
energy without entropy = -366.59428369 energy(sigma->0) = -366.60412792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.4491588E+01 (-0.1315268E+01)
number of electron 674.0000009 magnetization 56.7560370
augmentation part 201.3159084 magnetization 41.6629499
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.259745 electrons x Angstroem
Tr[quadrupol] -14437.130999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001974 eV
added-field ion interaction -8.393600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23032E+01 rms(broyden)= 0.23027E+01
rms(prec ) = 0.24617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.0790 0.5327 0.5327 0.1193 0.5425 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25671848
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404351.22096496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96078249
PAW double counting = 61552.23916867 -59932.77202857
entropy T*S EENTRO = 0.00053891
eigenvalues EBANDS = -2350.45091670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.10063853 eV
energy without entropy = -371.10117744 energy(sigma->0) = -371.10081817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.2663394E+00 (-0.3689547E+00)
number of electron 674.0000009 magnetization 54.8936268
augmentation part 201.2691254 magnetization 37.4517651
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.266536 electrons x Angstroem
Tr[quadrupol] -14437.562263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002078 eV
added-field ion interaction 11.794014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18121E+01 rms(broyden)= 0.18120E+01
rms(prec ) = 0.22538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
2.1709 0.6509 0.6509 0.6580 0.1193 0.3130 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44422840
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404358.07997344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36404254
PAW double counting = 61796.85895618 -60178.70764684
entropy T*S EENTRO = 0.00211429
eigenvalues EBANDS = -2362.60208344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.83429917 eV
energy without entropy = -370.83641346 energy(sigma->0) = -370.83500393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.4378823E+01 (-0.2573537E+00)
number of electron 674.0000009 magnetization 53.3201156
augmentation part 200.8916264 magnetization 37.8097941
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.340991 electrons x Angstroem
Tr[quadrupol] -14434.239968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003402 eV
added-field ion interaction 13.053832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14787E+01 rms(broyden)= 0.14786E+01
rms(prec ) = 0.15876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.0778 0.8037 0.8037 0.5478 0.5478 0.1193 0.2811 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.70272245
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404320.55461922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70743829
PAW double counting = 62055.30316138 -60438.73391682
entropy T*S EENTRO = -0.00939133
eigenvalues EBANDS = -2400.51457967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.21312176 eV
energy without entropy = -375.20373043 energy(sigma->0) = -375.20999132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.3911369E+01 (-0.1763326E+00)
number of electron 674.0000009 magnetization 52.2228612
augmentation part 200.6892557 magnetization 36.1802104
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.235067 electrons x Angstroem
Tr[quadrupol] -14431.952737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001617 eV
added-field ion interaction 7.596146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13889E+01 rms(broyden)= 0.13889E+01
rms(prec ) = 0.16206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
1.9322 0.9714 0.9714 0.5479 0.5479 0.1193 0.2712 0.2712 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.24682230
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404295.04324499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23574001
PAW double counting = 61953.46075076 -60334.82023228
entropy T*S EENTRO = -0.00526588
eigenvalues EBANDS = -2424.08512423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.12449115 eV
energy without entropy = -379.11922527 energy(sigma->0) = -379.12273585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.2525414E+01 (-0.1083809E+00)
number of electron 674.0000009 magnetization 49.7778954
augmentation part 200.5294170 magnetization 33.7339951
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.156043 electrons x Angstroem
Tr[quadrupol] -14432.249322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000712 eV
added-field ion interaction 3.645772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11330E+01 rms(broyden)= 0.11330E+01
rms(prec ) = 0.13336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.6738 1.3301 1.3301 0.5227 0.5227 0.4911 0.1193 0.3261 0.3261 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.29735181
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404306.88347212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60716997
PAW double counting = 61752.13765233 -60130.64831287
entropy T*S EENTRO = -0.00274782
eigenvalues EBANDS = -2412.04360978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64990534 eV
energy without entropy = -381.64715752 energy(sigma->0) = -381.64898940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.6271583E+01 (-0.2233339E+00)
number of electron 674.0000009 magnetization 47.4946087
augmentation part 200.2717818 magnetization 32.4696263
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.311415 electrons x Angstroem
Tr[quadrupol] -14432.119494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002837 eV
added-field ion interaction 4.488405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E+01 rms(broyden)= 0.10462E+01
rms(prec ) = 0.11371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
1.8857 1.8857 1.0364 0.5670 0.5670 0.6717 0.1193 0.3177 0.3177 0.2806
0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13785996
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404319.34156017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.36394218
PAW double counting = 61709.10192198 -60086.63228329
entropy T*S EENTRO = 0.00021752
eigenvalues EBANDS = -2403.43764972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.92148839 eV
energy without entropy = -387.92170591 energy(sigma->0) = -387.92156090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.3377821E+01 (-0.9545561E-01)
number of electron 674.0000009 magnetization 46.1566870
augmentation part 200.2194128 magnetization 31.5203694
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.424176 electrons x Angstroem
Tr[quadrupol] -14432.083905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005264 eV
added-field ion interaction 20.035088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71098E+00 rms(broyden)= 0.71096E+00
rms(prec ) = 0.75419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
1.9713 1.9713 0.8439 0.8439 0.5934 0.5934 0.4467 0.1193 0.3094 0.2963
0.2963 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.68211709
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404309.31228804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.61438956
PAW double counting = 61748.75588287 -60126.88002242
entropy T*S EENTRO = 0.00002182
eigenvalues EBANDS = -2429.04547293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.29930891 eV
energy without entropy = -391.29933073 energy(sigma->0) = -391.29931618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.2132935E+01 (-0.2497045E-01)
number of electron 674.0000009 magnetization 44.1609096
augmentation part 200.2608559 magnetization 29.9462594
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.433541 electrons x Angstroem
Tr[quadrupol] -14431.799831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005499 eV
added-field ion interaction 24.357978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69005E+00 rms(broyden)= 0.69005E+00
rms(prec ) = 0.74119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
2.0563 2.0563 0.8559 0.8559 0.6031 0.6031 0.5626 0.5626 0.1193 0.3167
0.3167 0.2438 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.00477189
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404295.93268415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.92707533
PAW double counting = 61723.70546729 -60101.95292898
entropy T*S EENTRO = -0.00393270
eigenvalues EBANDS = -2447.06607615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.43224433 eV
energy without entropy = -393.42831163 energy(sigma->0) = -393.43093343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.2265149E+01 (-0.4123768E-01)
number of electron 674.0000009 magnetization 40.1910325
augmentation part 200.3092130 magnetization 26.7212630
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.437188 electrons x Angstroem
Tr[quadrupol] -14431.460408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005592 eV
added-field ion interaction 27.171735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70155E+00 rms(broyden)= 0.70155E+00
rms(prec ) = 0.76241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7720
2.5371 1.9705 1.2090 1.2090 0.5681 0.5681 0.6403 0.6403 0.1193 0.3160
0.3160 0.2036 0.2619 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.81843607
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404285.06561239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.39047596
PAW double counting = 61683.59363809 -60061.81929106
entropy T*S EENTRO = -0.01129782
eigenvalues EBANDS = -2461.48980572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.69739373 eV
energy without entropy = -395.68609590 energy(sigma->0) = -395.69362779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12452
total energy-change (2. order) :-0.3770957E+01 (-0.1297605E+00)
number of electron 674.0000009 magnetization 36.5724652
augmentation part 200.3248985 magnetization 24.5387098
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.468147 electrons x Angstroem
Tr[quadrupol] -14431.270297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006412 eV
added-field ion interaction 27.699063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64914E+00 rms(broyden)= 0.64913E+00
rms(prec ) = 0.69084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
3.0715 1.9595 1.3761 1.3761 0.5726 0.5726 0.6462 0.6462 0.1193 0.3524
0.3078 0.3078 0.2685 0.2039 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.34494420
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404280.49388578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.88143624
PAW double counting = 61607.33636846 -59985.22090591
entropy T*S EENTRO = -0.01378031
eigenvalues EBANDS = -2468.18859028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46835023 eV
energy without entropy = -399.45456992 energy(sigma->0) = -399.46375679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12169
total energy-change (2. order) :-0.3346186E+01 (-0.9455924E-01)
number of electron 674.0000009 magnetization 31.1526759
augmentation part 200.2454051 magnetization 20.2885948
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.467587 electrons x Angstroem
Tr[quadrupol] -14431.395092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006396 eV
added-field ion interaction 23.480614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49843E+00 rms(broyden)= 0.49843E+00
rms(prec ) = 0.51134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
4.0914 2.1999 1.5496 1.5496 0.5818 0.5818 0.6883 0.6883 0.5249 0.1193
0.3341 0.3126 0.3126 0.2516 0.2054 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.12650974
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404287.84266329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.40621929
PAW double counting = 61531.94438321 -59909.22234466
entropy T*S EENTRO = -0.01440893
eigenvalues EBANDS = -2458.09829504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.81453652 eV
energy without entropy = -402.80012759 energy(sigma->0) = -402.80973355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12955
total energy-change (2. order) :-0.5051413E+01 (-0.1688248E+00)
number of electron 674.0000009 magnetization 27.0003682
augmentation part 200.0271762 magnetization 18.0716819
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.361822 electrons x Angstroem
Tr[quadrupol] -14432.457227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003830 eV
added-field ion interaction 17.089897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43146E+00 rms(broyden)= 0.43145E+00
rms(prec ) = 0.44034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
5.1862 2.2492 1.6087 1.6087 0.7248 0.7248 0.5807 0.5807 0.5053 0.5053
0.1193 0.3114 0.3114 0.2987 0.2568 0.2048 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.73835965
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404311.07906047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.39013942
PAW double counting = 61394.87481432 -59770.99369589
entropy T*S EENTRO = -0.01654250
eigenvalues EBANDS = -2430.66602724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86594955 eV
energy without entropy = -407.84940706 energy(sigma->0) = -407.86043539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.2673707E+01 (-0.8444380E-01)
number of electron 674.0000009 magnetization 24.1903840
augmentation part 199.9329067 magnetization 17.0397679
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.246320 electrons x Angstroem
Tr[quadrupol] -14433.359371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001775 eV
added-field ion interaction 10.164571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45286E+00 rms(broyden)= 0.45285E+00
rms(prec ) = 0.46413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9267
5.5032 2.2680 1.6384 1.6384 0.7483 0.7483 0.5780 0.5780 0.5398 0.5398
0.1193 0.3095 0.3095 0.3017 0.2606 0.2046 0.2046 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.81508863
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404325.04004286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17698112
PAW double counting = 61315.81243303 -59691.61739873
entropy T*S EENTRO = -0.02713926
eigenvalues EBANDS = -2410.54564171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53965662 eV
energy without entropy = -410.51251736 energy(sigma->0) = -410.53061020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.1168048E+01 (-0.3406327E-01)
number of electron 674.0000009 magnetization 23.9880142
augmentation part 199.9128986 magnetization 18.2570929
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.134736 electrons x Angstroem
Tr[quadrupol] -14434.223268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction 4.353952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48783E+00 rms(broyden)= 0.48783E+00
rms(prec ) = 0.50035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
5.4186 2.2415 1.6195 1.6195 0.7582 0.7582 0.5785 0.5785 0.5549 0.5549
0.2912 0.1193 0.3102 0.3102 0.3106 0.2585 0.2239 0.2001 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00571385
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404334.22470944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15418694
PAW double counting = 61280.56021693 -59656.49988671
entropy T*S EENTRO = -0.03066049
eigenvalues EBANDS = -2395.55862917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70770495 eV
energy without entropy = -411.67704446 energy(sigma->0) = -411.69748479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.3483037E-01 (-0.1872402E-02)
number of electron 674.0000009 magnetization 25.6375282
augmentation part 199.9111345 magnetization 20.0131233
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.127066 electrons x Angstroem
Tr[quadrupol] -14434.299031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 4.106122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48170E+00 rms(broyden)= 0.48170E+00
rms(prec ) = 0.49303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
5.3446 2.1704 1.5981 1.5981 1.0392 0.7829 0.7829 0.5776 0.5776 0.5828
0.5828 0.1193 0.3101 0.3101 0.3171 0.2705 0.2495 0.2061 0.2013 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75794212
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404335.16349841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12366236
PAW double counting = 61277.78686318 -59653.73415960
entropy T*S EENTRO = -0.03064628
eigenvalues EBANDS = -2394.36876184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74253532 eV
energy without entropy = -411.71188904 energy(sigma->0) = -411.73231989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) : 0.5384832E+00 (-0.5625590E-02)
number of electron 674.0000009 magnetization 28.5224213
augmentation part 199.9436655 magnetization 21.8899025
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.181356 electrons x Angstroem
Tr[quadrupol] -14433.639384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction 5.860477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45368E+00 rms(broyden)= 0.45367E+00
rms(prec ) = 0.46888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
5.5296 2.5189 2.1210 1.5822 1.5822 0.8654 0.8654 0.5755 0.5755 0.6085
0.6085 0.4655 0.1193 0.3126 0.3126 0.3230 0.2600 0.2549 0.2052 0.2015
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.51180707
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404327.13875244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63826595
PAW double counting = 61313.50312745 -59689.59465470
entropy T*S EENTRO = -0.03007015
eigenvalues EBANDS = -2403.97983846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20405214 eV
energy without entropy = -411.17398199 energy(sigma->0) = -411.19402876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12753
total energy-change (2. order) : 0.4807213E+00 (-0.1493089E-01)
number of electron 674.0000009 magnetization 32.0963553
augmentation part 199.9882331 magnetization 23.6941364
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.236183 electrons x Angstroem
Tr[quadrupol] -14432.830838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction 6.927515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42316E+00 rms(broyden)= 0.42315E+00
rms(prec ) = 0.43460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
5.9644 4.2663 2.1689 1.5900 1.5900 0.9416 0.9416 0.5767 0.5767 0.6416
0.6416 0.5549 0.1193 0.3620 0.3122 0.3122 0.3103 0.2566 0.2532 0.2054
0.2014 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57817512
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404318.25839808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26757952
PAW double counting = 61370.42140632 -59746.73268474
entropy T*S EENTRO = -0.01469836
eigenvalues EBANDS = -2413.87077374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72333081 eV
energy without entropy = -410.70863245 energy(sigma->0) = -410.71843136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13926
total energy-change (2. order) :-0.1007579E+00 (-0.2115319E-01)
number of electron 674.0000009 magnetization 33.6327105
augmentation part 199.9771733 magnetization 23.8539537
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.243903 electrons x Angstroem
Tr[quadrupol] -14432.568773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001740 eV
added-field ion interaction 7.153951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55959E+00 rms(broyden)= 0.55958E+00
rms(prec ) = 0.57068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
5.8570 4.9186 2.1771 1.5885 1.5885 0.9485 0.9485 0.5768 0.5768 0.6382
0.6382 0.5408 0.1193 0.3779 0.3121 0.3121 0.3105 0.2587 0.2535 0.2054
0.2015 0.1644 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80450343
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404320.39676909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68819840
PAW double counting = 61392.37101902 -59768.48837146
entropy T*S EENTRO = -0.01034402
eigenvalues EBANDS = -2412.67838819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82408875 eV
energy without entropy = -410.81374473 energy(sigma->0) = -410.82064075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.2150098E+00 (-0.1942073E-02)
number of electron 674.0000009 magnetization 25.0363067
augmentation part 199.9790868 magnetization 14.9205089
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.274583 electrons x Angstroem
Tr[quadrupol] -14432.170656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002206 eV
added-field ion interaction 8.053827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61570E+00 rms(broyden)= 0.61569E+00
rms(prec ) = 0.62636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
7.3217 2.2007 1.5509 1.5509 1.6753 1.6753 0.9352 0.9352 0.5772 0.5772
0.6634 0.6634 0.5733 0.4685 0.1193 0.3136 0.3136 0.3246 0.3023 0.2546
0.2451 0.2053 0.2013 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70391412
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404316.60275166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00308792
PAW double counting = 61409.97890324 -59786.09401334
entropy T*S EENTRO = -0.00643045
eigenvalues EBANDS = -2417.47785188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60907891 eV
energy without entropy = -410.60264845 energy(sigma->0) = -410.60693542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15534
total energy-change (2. order) :-0.1331106E+01 (-0.6458397E-01)
number of electron 674.0000009 magnetization 18.5868935
augmentation part 199.9554938 magnetization 11.1378798
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.032155 electrons x Angstroem
Tr[quadrupol] -14435.002697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.847196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51896E+00 rms(broyden)= 0.51894E+00
rms(prec ) = 0.53714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
11.1113 1.7685 1.7685 2.2234 1.8541 1.8541 0.9867 0.9867 0.5771 0.5771
0.6975 0.6975 0.5739 0.5739 0.1193 0.3136 0.3136 0.3377 0.3104 0.2556
0.2481 0.2014 0.2053 0.2126 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49945809
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404346.88797427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32845854
PAW double counting = 61311.38855837 -59687.52414763
entropy T*S EENTRO = -0.01874983
eigenvalues EBANDS = -2379.61185096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94018453 eV
energy without entropy = -411.92143470 energy(sigma->0) = -411.93393459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15372
total energy-change (2. order) :-0.7938916E+00 (-0.4452261E-01)
number of electron 674.0000009 magnetization 14.0517887
augmentation part 199.9004897 magnetization 9.5645030
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.155706 electrons x Angstroem
Tr[quadrupol] -14437.332962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000709 eV
added-field ion interaction -9.677294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58556E+00 rms(broyden)= 0.58554E+00
rms(prec ) = 0.59923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
13.9536 2.1630 1.9550 1.9550 1.8435 1.8435 1.0211 1.0211 0.6905 0.6905
0.5766 0.5766 0.5564 0.5564 0.1193 0.3673 0.3673 0.3120 0.3120 0.3076
0.2552 0.2477 0.2053 0.2014 0.1643 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97428893
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404374.56996216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39099326
PAW double counting = 61261.14233884 -59637.53221404
entropy T*S EENTRO = -0.02865541
eigenvalues EBANDS = -2340.99692869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73407613 eV
energy without entropy = -412.70542072 energy(sigma->0) = -412.72452433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13589
total energy-change (2. order) :-0.1008919E+01 (-0.1653249E-01)
number of electron 674.0000009 magnetization 8.1687762
augmentation part 199.8739289 magnetization 5.5912895
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.310148 electrons x Angstroem
Tr[quadrupol] -14438.979033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002814 eV
added-field ion interaction -10.947723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55318E+00 rms(broyden)= 0.55317E+00
rms(prec ) = 0.55903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
16.8601 2.0934 2.0343 2.0343 1.7925 1.7925 1.0219 1.0219 0.7031 0.7031
0.5753 0.5753 0.5966 0.5966 0.5316 0.1193 0.3873 0.3121 0.3121 0.3176
0.2812 0.2544 0.2475 0.2053 0.2014 0.1641 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.70175585
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404385.78943140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24451945
PAW double counting = 61254.38282005 -59631.17069504
entropy T*S EENTRO = -0.00987423
eigenvalues EBANDS = -2327.98815318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74299535 eV
energy without entropy = -413.73312112 energy(sigma->0) = -413.73970394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13028
total energy-change (2. order) :-0.6841020E+00 (-0.1204863E-01)
number of electron 674.0000009 magnetization 6.4916346
augmentation part 199.9202088 magnetization 5.3492841
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.370497 electrons x Angstroem
Tr[quadrupol] -14439.812989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004016 eV
added-field ion interaction -23.026781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39208E+00 rms(broyden)= 0.39207E+00
rms(prec ) = 0.40211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
17.4556 2.0752 2.0520 2.0520 1.7763 1.7763 0.9794 0.9794 0.7251 0.7251
0.5748 0.5748 0.5645 0.5645 0.5299 0.4388 0.1193 0.3122 0.3122 0.3170
0.2557 0.2557 0.2595 0.2481 0.2053 0.2013 0.1644 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.62149592
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404390.09911520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41071257
PAW double counting = 61227.09542249 -59604.21270147
entropy T*S EENTRO = 0.01637193
eigenvalues EBANDS = -2311.14534676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42709738 eV
energy without entropy = -414.44346931 energy(sigma->0) = -414.43255469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.2415483E+00 (-0.1586153E-02)
number of electron 674.0000009 magnetization 5.9176061
augmentation part 199.9430391 magnetization 4.9192029
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.374776 electrons x Angstroem
Tr[quadrupol] -14439.736431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004109 eV
added-field ion interaction -27.765517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30440E+00 rms(broyden)= 0.30440E+00
rms(prec ) = 0.31351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
17.9481 2.0994 2.0994 2.0664 1.7863 1.7863 0.9319 0.9319 0.7168 0.7168
0.5949 0.5949 0.5759 0.5759 0.5683 0.5302 0.5302 0.1193 0.3637 0.3120
0.3120 0.3151 0.2766 0.2551 0.2471 0.2053 0.2014 0.1642 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.88266686
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404386.90407789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09681328
PAW double counting = 61223.86090412 -59601.14407606
entropy T*S EENTRO = 0.01619222
eigenvalues EBANDS = -2309.36313139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66864570 eV
energy without entropy = -414.68483792 energy(sigma->0) = -414.67404311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) :-0.8292440E-01 (-0.8597985E-03)
number of electron 674.0000009 magnetization 4.8904894
augmentation part 199.9650535 magnetization 3.9579873
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.369102 electrons x Angstroem
Tr[quadrupol] -14439.512952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003986 eV
added-field ion interaction -29.547701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26600E+00 rms(broyden)= 0.26600E+00
rms(prec ) = 0.27360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
20.0740 2.3347 2.3347 1.9526 1.6814 1.6814 1.0730 1.0730 0.9624 0.9624
0.7251 0.7251 0.5765 0.5765 0.5971 0.5971 0.5953 0.1193 0.3595 0.3124
0.3124 0.3183 0.2910 0.2546 0.2478 0.2384 0.2053 0.2014 0.1642 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.10060557
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404380.19402324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96741712
PAW double counting = 61229.12230564 -59606.55151573
entropy T*S EENTRO = 0.01347803
eigenvalues EBANDS = -2314.09590064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75157010 eV
energy without entropy = -414.76504813 energy(sigma->0) = -414.75606278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.2332604E+00 (-0.2128421E-02)
number of electron 674.0000009 magnetization 3.9358639
augmentation part 200.0079016 magnetization 3.1498684
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.401356 electrons x Angstroem
Tr[quadrupol] -14439.857599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004713 eV
added-field ion interaction -17.759717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23336E+00 rms(broyden)= 0.23336E+00
rms(prec ) = 0.25113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
21.6218 2.5085 2.5085 1.7420 1.6281 1.6281 1.2264 1.2264 1.0495 1.0495
0.7132 0.7132 0.5764 0.5764 0.6116 0.6116 0.5856 0.1193 0.3770 0.3125
0.3125 0.3222 0.3141 0.2737 0.2553 0.2474 0.2053 0.2014 0.1642 0.1819
0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.88786298
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404363.26122363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65242497
PAW double counting = 61247.14430656 -59624.93055755
entropy T*S EENTRO = 0.00821697
eigenvalues EBANDS = -2342.37192391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98483046 eV
energy without entropy = -414.99304743 energy(sigma->0) = -414.98756945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) :-0.1116132E+00 (-0.1556837E-02)
number of electron 674.0000009 magnetization 3.4222043
augmentation part 200.0479676 magnetization 2.8095915
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.351648 electrons x Angstroem
Tr[quadrupol] -14439.366126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003618 eV
added-field ion interaction -20.806148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18006E+00 rms(broyden)= 0.18006E+00
rms(prec ) = 0.19418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
21.8753 2.5897 2.5897 1.9327 1.9327 1.2188 1.2188 1.3081 1.1458 1.1458
0.7141 0.7141 0.5766 0.5766 0.6369 0.6369 0.5374 0.5374 0.1193 0.3612
0.3119 0.3119 0.3243 0.2940 0.2647 0.2544 0.2473 0.2053 0.2014 0.1642
0.1822 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.84252688
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404348.01519197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43981428
PAW double counting = 61263.82868663 -59641.93590197
entropy T*S EENTRO = 0.00473830
eigenvalues EBANDS = -2354.14717896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09644366 eV
energy without entropy = -415.10118196 energy(sigma->0) = -415.09802309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10953
total energy-change (2. order) :-0.1298373E+00 (-0.1222568E-02)
number of electron 674.0000009 magnetization 3.0189586
augmentation part 200.0841988 magnetization 2.5145273
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.300827 electrons x Angstroem
Tr[quadrupol] -14438.850887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002648 eV
added-field ion interaction -19.594318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13563E+00 rms(broyden)= 0.13563E+00
rms(prec ) = 0.14768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
22.2497 2.7528 2.7528 1.9523 1.9523 1.2521 1.2521 1.2514 1.1610 1.1610
0.7346 0.7346 0.6917 0.6917 0.5770 0.5770 0.5465 0.5465 0.4767 0.1193
0.3522 0.3120 0.3120 0.3214 0.2930 0.2585 0.2544 0.2479 0.2053 0.2014
0.1642 0.1821 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.05532715
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404330.96703747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18329897
PAW double counting = 61285.56991133 -59664.04040734
entropy T*S EENTRO = 0.00289385
eigenvalues EBANDS = -2371.91633064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22628100 eV
energy without entropy = -415.22917485 energy(sigma->0) = -415.22724562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.1739261E+00 (-0.9528696E-03)
number of electron 674.0000009 magnetization 2.3387243
augmentation part 200.1075511 magnetization 1.9151640
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.268256 electrons x Angstroem
Tr[quadrupol] -14438.312921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002105 eV
added-field ion interaction -17.472768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10409E+00 rms(broyden)= 0.10409E+00
rms(prec ) = 0.10745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
23.0178 2.8391 2.8391 1.8787 1.8787 1.5784 1.2964 1.2964 1.1055 1.1055
0.7868 0.7868 0.7384 0.7384 0.5769 0.5769 0.5725 0.5725 0.4917 0.1193
0.3594 0.3357 0.3123 0.3123 0.3013 0.2935 0.2550 0.2550 0.2473 0.2053
0.2014 0.1642 0.1821 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17741934
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404313.16170530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90526564
PAW double counting = 61293.89214529 -59672.53574616
entropy T*S EENTRO = 0.00132248
eigenvalues EBANDS = -2391.56497149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40020705 eV
energy without entropy = -415.40152953 energy(sigma->0) = -415.40064788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10898
total energy-change (2. order) :-0.1670715E+00 (-0.6810596E-03)
number of electron 674.0000009 magnetization 1.8411452
augmentation part 200.1239393 magnetization 1.5402323
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.234972 electrons x Angstroem
Tr[quadrupol] -14437.746608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001615 eV
added-field ion interaction -14.603799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78595E-01 rms(broyden)= 0.78593E-01
rms(prec ) = 0.81166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
23.4137 2.9903 2.9903 1.9029 1.7621 1.7621 1.3265 1.3265 1.0385 1.0385
0.8482 0.8482 0.7432 0.7432 0.5768 0.5768 0.5680 0.5680 0.5241 0.5241
0.1193 0.3653 0.3122 0.3122 0.3236 0.3012 0.2780 0.2542 0.2496 0.2496
0.2053 0.2014 0.1642 0.1821 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.04687843
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404292.97946198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65121596
PAW double counting = 61285.54438562 -59664.16077007
entropy T*S EENTRO = -0.00025646
eigenvalues EBANDS = -2414.55533318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56727853 eV
energy without entropy = -415.56702207 energy(sigma->0) = -415.56719304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8554080E-01 (-0.4759427E-03)
number of electron 674.0000009 magnetization 1.1773563
augmentation part 200.1339847 magnetization 0.9665726
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.206043 electrons x Angstroem
Tr[quadrupol] -14437.327034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001242 eV
added-field ion interaction -12.191039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71469E-01 rms(broyden)= 0.71468E-01
rms(prec ) = 0.78090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
23.6598 3.2902 3.2902 2.1769 1.6714 1.6714 1.3487 1.3487 1.0464 1.0464
0.7971 0.7971 0.5768 0.5768 0.7277 0.7277 0.7049 0.7049 0.6523 0.5387
0.1193 0.3722 0.3123 0.3123 0.3352 0.3109 0.2918 0.2565 0.2544 0.2483
0.2053 0.2014 0.2235 0.1642 0.1821 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.46001103
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404278.56960762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51843431
PAW double counting = 61279.53080935 -59658.10118335
entropy T*S EENTRO = -0.00089861
eigenvalues EBANDS = -2431.37644759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65281933 eV
energy without entropy = -415.65192072 energy(sigma->0) = -415.65251979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12093
total energy-change (2. order) :-0.8723270E-01 (-0.1134856E-02)
number of electron 674.0000009 magnetization 0.5918003
augmentation part 200.1534011 magnetization 0.5113939
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.146563 electrons x Angstroem
Tr[quadrupol] -14436.386044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000628 eV
added-field ion interaction -8.234498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69974E-01 rms(broyden)= 0.69971E-01
rms(prec ) = 0.80618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
23.8181 3.5387 3.5387 2.3421 1.6354 1.6354 1.3494 1.3494 1.1710 1.1710
1.0747 0.7703 0.7703 0.7157 0.7157 0.5768 0.5768 0.5814 0.5814 0.5524
0.4201 0.1193 0.3593 0.3123 0.3123 0.3203 0.2992 0.2754 0.2554 0.2490
0.2490 0.2053 0.2014 0.1642 0.1821 0.1718 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.41716643
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404250.68799401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34335564
PAW double counting = 61280.21817614 -59658.80364757
entropy T*S EENTRO = -0.00126559
eigenvalues EBANDS = -2463.11190623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74005204 eV
energy without entropy = -415.73878645 energy(sigma->0) = -415.73963017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) :-0.8026877E-01 (-0.1310864E-02)
number of electron 674.0000009 magnetization 0.2253137
augmentation part 200.1729206 magnetization 0.2530768
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.081001 electrons x Angstroem
Tr[quadrupol] -14435.227383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -4.067581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42938E-01 rms(broyden)= 0.42933E-01
rms(prec ) = 0.47868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
24.1542 4.5720 2.9135 2.9135 1.3359 1.3359 1.4787 1.4787 1.3873 1.3785
1.3785 0.7679 0.7679 0.7574 0.7574 0.5768 0.5768 0.6934 0.5907 0.5907
0.4952 0.1193 0.3825 0.3415 0.3124 0.3124 0.3160 0.2940 0.2671 0.2549
0.2469 0.2469 0.2053 0.2014 0.1821 0.1642 0.1719 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58451933
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404218.59481359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16133771
PAW double counting = 61286.97485415 -59665.61586040
entropy T*S EENTRO = -0.00154787
eigenvalues EBANDS = -2499.21487329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82032081 eV
energy without entropy = -415.81877294 energy(sigma->0) = -415.81980485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12362
total energy-change (2. order) :-0.1261973E+00 (-0.1428929E-02)
number of electron 674.0000009 magnetization 0.1456362
augmentation part 200.1883883 magnetization 0.2139996
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.016508 electrons x Angstroem
Tr[quadrupol] -14433.791430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.730473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44884E-01 rms(broyden)= 0.44880E-01
rms(prec ) = 0.47742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
24.2823 5.6759 2.8400 2.8400 1.7022 1.5320 1.5320 1.3358 1.3358 1.2377
1.2377 0.7726 0.7726 0.8016 0.8016 0.5768 0.5768 0.6934 0.6068 0.6068
0.4765 0.4765 0.1193 0.3742 0.3123 0.3123 0.3393 0.3153 0.2938 0.2664
0.2548 0.2467 0.2467 0.2053 0.2014 0.1821 0.1642 0.1719 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92181181
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404183.77472714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94595805
PAW double counting = 61298.89384988 -59677.57710612
entropy T*S EENTRO = -0.00144998
eigenvalues EBANDS = -2537.24091780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94651816 eV
energy without entropy = -415.94506818 energy(sigma->0) = -415.94603483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11404
total energy-change (2. order) :-0.4368815E-01 (-0.5717298E-03)
number of electron 674.0000009 magnetization 0.1218498
augmentation part 200.1940559 magnetization 0.1703280
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.015256 electrons x Angstroem
Tr[quadrupol] -14432.971873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.629558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40782E-01 rms(broyden)= 0.40781E-01
rms(prec ) = 0.44074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
24.3924 6.9652 2.9453 2.9453 2.0230 1.5481 1.5481 1.3373 1.3373 1.2235
1.2235 0.9062 0.9062 0.7686 0.7686 0.5768 0.5768 0.6747 0.6747 0.5804
0.5804 0.5305 0.1193 0.3928 0.3522 0.3123 0.3123 0.3244 0.3120 0.2931
0.2640 0.2549 0.2466 0.2466 0.2053 0.2014 0.1821 0.1642 0.1719 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28184385
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404166.11347964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86680227
PAW double counting = 61305.26480000 -59683.95661391
entropy T*S EENTRO = -0.00140704
eigenvalues EBANDS = -2556.21821500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99020631 eV
energy without entropy = -415.98879927 energy(sigma->0) = -415.98973729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.6638081E-01 (-0.5771961E-03)
number of electron 674.0000009 magnetization 0.0456296
augmentation part 200.1962918 magnetization 0.0599741
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033835 electrons x Angstroem
Tr[quadrupol] -14432.342714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.093357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35805E-01 rms(broyden)= 0.35805E-01
rms(prec ) = 0.38558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
24.5480 8.5046 3.0401 3.0401 2.1780 1.5289 1.5289 1.3382 1.3382 1.2800
1.2800 0.9716 0.9716 0.7652 0.7652 0.5768 0.5768 0.6871 0.6871 0.5977
0.5977 0.5017 0.5017 0.1193 0.3779 0.3450 0.3123 0.3123 0.3192 0.2961
0.2782 0.2637 0.2549 0.2462 0.2462 0.2053 0.2014 0.1821 0.1642 0.1719
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74561595
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404154.37858858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78784506
PAW double counting = 61308.70973883 -59687.40568678
entropy T*S EENTRO = -0.00154144
eigenvalues EBANDS = -2568.40003331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05658712 eV
energy without entropy = -416.05504567 energy(sigma->0) = -416.05607330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.6506738E-01 (-0.2467790E-03)
number of electron 674.0000009 magnetization -0.0661693
augmentation part 200.1950466 magnetization -0.0578813
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.034988 electrons x Angstroem
Tr[quadrupol] -14432.040935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.026243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29826E-01 rms(broyden)= 0.29826E-01
rms(prec ) = 0.32378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
24.6080 9.8894 3.1162 3.1162 2.1845 1.3389 1.3389 1.4885 1.4885 1.3176
1.3176 1.0700 1.0700 0.7671 0.7671 0.5768 0.5768 0.6980 0.6980 0.6097
0.6097 0.6119 0.5187 0.1193 0.3964 0.3621 0.3123 0.3123 0.3321 0.3138
0.2934 0.2053 0.2014 0.2679 0.2536 0.2507 0.2463 0.2463 0.1821 0.1642
0.1719 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67849935
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404149.66679205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72379455
PAW double counting = 61308.92480986 -59687.62164462
entropy T*S EENTRO = -0.00147499
eigenvalues EBANDS = -2573.04490975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12165449 eV
energy without entropy = -416.12017951 energy(sigma->0) = -416.12116283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.4629898E-01 (-0.9934333E-04)
number of electron 674.0000009 magnetization -0.0761929
augmentation part 200.1906541 magnetization -0.0471769
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.022599 electrons x Angstroem
Tr[quadrupol] -14431.999622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.662850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23307E-01 rms(broyden)= 0.23307E-01
rms(prec ) = 0.25666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
24.4944 10.2121 3.1925 3.1925 2.1301 1.3380 1.3380 1.4936 1.4936 1.3265
1.3265 1.0275 1.0275 0.7770 0.7770 0.8057 0.8057 0.5768 0.5768 0.6650
0.6650 0.5589 0.5589 0.5124 0.1193 0.3966 0.3556 0.3123 0.3123 0.3252
0.3127 0.2947 0.2053 0.2014 0.2667 0.2549 0.2487 0.2469 0.2446 0.1821
0.1642 0.1719 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31512794
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404150.36882360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69211397
PAW double counting = 61306.34148391 -59685.02502718
entropy T*S EENTRO = -0.00139263
eigenvalues EBANDS = -2572.00749904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16795347 eV
energy without entropy = -416.16656084 energy(sigma->0) = -416.16748926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.1136853E-01 (-0.3784878E-04)
number of electron 674.0000009 magnetization -0.0998426
augmentation part 200.1859142 magnetization -0.0664602
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.010491 electrons x Angstroem
Tr[quadrupol] -14432.080928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.307702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17296E-01 rms(broyden)= 0.17296E-01
rms(prec ) = 0.19027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
24.3967 10.5761 3.2943 3.2943 2.0969 1.3370 1.3370 1.5073 1.5073 1.3476
1.2627 1.2627 1.0651 1.0651 0.8715 0.7805 0.7805 0.6894 0.6894 0.5768
0.5768 0.5709 0.5709 0.4817 0.4503 0.1193 0.3685 0.3123 0.3123 0.3434
0.3294 0.3101 0.2942 0.2053 0.2014 0.2662 0.2548 0.2473 0.2473 0.2440
0.1821 0.1642 0.1719 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95999127
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404153.35406556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69735466
PAW double counting = 61303.90941577 -59682.56844974
entropy T*S EENTRO = -0.00130119
eigenvalues EBANDS = -2568.70833036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17932200 eV
energy without entropy = -416.17802081 energy(sigma->0) = -416.17888827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.1748052E-01 (-0.5327216E-04)
number of electron 674.0000009 magnetization -0.1539681
augmentation part 200.1787094 magnetization -0.1150495
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.009122 electrons x Angstroem
Tr[quadrupol] -14432.237809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.294765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11578E-01 rms(broyden)= 0.11577E-01
rms(prec ) = 0.12631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
24.5837 9.9621 2.7200 2.7200 1.4143 1.4143 1.3708 1.3708 1.5603 1.5603
1.1551 1.1551 0.7849 0.7849 0.8432 0.6866 0.6866 0.6394 0.5990 0.5990
0.4528 0.1333 0.3654 0.3654 0.3338 0.3059 0.3059 0.2966 0.2966 0.1640
0.1683 0.1753 0.1836 0.2025 0.2025 0.2657 0.2539 0.2470 0.2470 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35752535
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404158.61480603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70394934
PAW double counting = 61300.92999998 -59679.56370222
entropy T*S EENTRO = -0.00126558
eigenvalues EBANDS = -2562.89456651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19680252 eV
energy without entropy = -416.19553695 energy(sigma->0) = -416.19638067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11754
total energy-change (2. order) :-0.1203941E-01 (-0.6151657E-04)
number of electron 674.0000009 magnetization -0.1078861
augmentation part 200.1709911 magnetization -0.0614749
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.037642 electrons x Angstroem
Tr[quadrupol] -14432.494902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.441001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10370E-01 rms(broyden)= 0.10367E-01
rms(prec ) = 0.11483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
24.4287 10.7935 2.8829 2.6470 1.4136 1.4136 1.7248 1.7248 1.3551 1.3551
1.1647 1.1647 1.0731 0.7748 0.7748 0.7156 0.6784 0.6784 0.5907 0.5907
0.5011 0.1360 0.3936 0.3743 0.3576 0.1640 0.1684 0.1758 0.1837 0.2022
0.2022 0.3285 0.3092 0.2989 0.2989 0.2809 0.2654 0.2539 0.2469 0.2469
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21125037
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404166.47351850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71975717
PAW double counting = 61296.72340506 -59675.33407177
entropy T*S EENTRO = -0.00125385
eigenvalues EBANDS = -2553.94047355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20884193 eV
energy without entropy = -416.20758808 energy(sigma->0) = -416.20842398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.1534543E-01 (-0.2225864E-04)
number of electron 674.0000009 magnetization -0.0732037
augmentation part 200.1675031 magnetization -0.0381652
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.044784 electrons x Angstroem
Tr[quadrupol] -14432.523473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -1.848032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71104E-02 rms(broyden)= 0.71096E-02
rms(prec ) = 0.83323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
24.3829 11.5386 3.1027 2.6305 1.9244 1.9244 1.4129 1.4129 1.3510 1.3510
1.2359 1.2359 0.9181 0.9181 0.7744 0.7744 0.6805 0.6805 0.5856 0.5856
0.5989 0.4493 0.1366 0.3666 0.3666 0.3392 0.1640 0.1684 0.1759 0.1838
0.2022 0.2022 0.3197 0.3094 0.2986 0.2986 0.2692 0.2623 0.2539 0.2469
0.2469 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80420218
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404168.33381501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71463805
PAW double counting = 61296.67885203 -59675.28384655
entropy T*S EENTRO = -0.00135869
eigenvalues EBANDS = -2551.68892252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22418736 eV
energy without entropy = -416.22282867 energy(sigma->0) = -416.22373447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9563
total energy-change (2. order) :-0.5548539E-02 (-0.1103514E-04)
number of electron 674.0000009 magnetization -0.0750295
augmentation part 200.1662974 magnetization -0.0485988
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.049971 electrons x Angstroem
Tr[quadrupol] -14432.557352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.062072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49513E-02 rms(broyden)= 0.49509E-02
rms(prec ) = 0.56538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
24.4373 11.7049 3.2584 2.6083 1.9223 1.9223 1.4133 1.4133 1.3887 1.3887
1.2413 1.2413 0.9548 0.9548 0.7799 0.7799 0.6807 0.6807 0.6115 0.5906
0.5906 0.4777 0.1324 0.4069 0.3733 0.3590 0.1640 0.1684 0.1753 0.1835
0.2022 0.2022 0.3315 0.3172 0.3002 0.3002 0.2930 0.2661 0.2545 0.2545
0.2470 0.2470 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59014775
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404169.62126430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71433829
PAW double counting = 61296.41768381 -59675.02053053
entropy T*S EENTRO = -0.00137402
eigenvalues EBANDS = -2550.19480005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22973590 eV
energy without entropy = -416.22836188 energy(sigma->0) = -416.22927789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8037
total energy-change (2. order) :-0.1954366E-02 (-0.3564550E-05)
number of electron 674.0000009 magnetization -0.0761975
augmentation part 200.1668170 magnetization -0.0513614
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.053448 electrons x Angstroem
Tr[quadrupol] -14432.580796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -2.365032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43945E-02 rms(broyden)= 0.43943E-02
rms(prec ) = 0.48110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
24.4638 11.8281 3.6225 2.6108 2.0109 1.4944 1.4944 1.7107 1.3433 1.3433
1.3141 1.3141 1.0955 0.8984 0.8984 0.7931 0.7931 0.6794 0.6794 0.6290
0.5843 0.5843 0.4849 0.1326 0.3795 0.3632 0.3632 0.1639 0.1684 0.1753
0.1835 0.2022 0.2022 0.3311 0.3046 0.3046 0.2971 0.2971 0.2658 0.2538
0.2429 0.2467 0.2467 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28717651
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404170.40367194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71341134
PAW double counting = 61295.79127978 -59674.39445336
entropy T*S EENTRO = -0.00137080
eigenvalues EBANDS = -2549.11012495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23169027 eV
energy without entropy = -416.23031947 energy(sigma->0) = -416.23123333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7491
total energy-change (2. order) :-0.1362239E-02 (-0.2762076E-05)
number of electron 674.0000009 magnetization -0.0399362
augmentation part 200.1675647 magnetization -0.0176205
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.058281 electrons x Angstroem
Tr[quadrupol] -14432.628161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -2.578910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45980E-02 rms(broyden)= 0.45978E-02
rms(prec ) = 0.52434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
14.4445 9.3483 3.4613 2.6399 2.0238 1.5841 1.5841 1.2227 1.2227 1.1558
1.1558 1.0553 1.0553 0.7452 0.7452 0.6813 0.6291 0.5491 0.5491 0.5498
0.4024 0.1359 0.3660 0.3550 0.1619 0.1687 0.1770 0.1841 0.2016 0.3332
0.3244 0.3179 0.2956 0.2932 0.2660 0.2402 0.2470 0.2470 0.2480 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07328316
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404171.53375548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71285425
PAW double counting = 61295.09791078 -59673.70157608
entropy T*S EENTRO = -0.00138478
eigenvalues EBANDS = -2547.76644751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23305250 eV
energy without entropy = -416.23166773 energy(sigma->0) = -416.23259091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6868
total energy-change (2. order) :-0.5310451E-04 (-0.1900513E-05)
number of electron 674.0000009 magnetization -0.0175670
augmentation part 200.1683850 magnetization -0.0032904
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.060342 electrons x Angstroem
Tr[quadrupol] -14432.645904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -2.850153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29601E-02 rms(broyden)= 0.29599E-02
rms(prec ) = 0.36242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
14.2564 10.2062 3.7246 2.6334 2.0860 1.6340 1.6340 1.1800 1.1800 1.2461
1.2461 1.1067 1.1067 0.7449 0.7449 0.6895 0.6895 0.6004 0.5575 0.5575
0.4618 0.1254 0.3854 0.3612 0.3612 0.1621 0.1686 0.1750 0.1831 0.2021
0.3407 0.3234 0.3095 0.2972 0.2848 0.2362 0.2661 0.2469 0.2469 0.2504
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80203266
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404172.19688687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71449941
PAW double counting = 61295.09919136 -59673.70317817
entropy T*S EENTRO = -0.00137328
eigenvalues EBANDS = -2546.83345387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23310561 eV
energy without entropy = -416.23173233 energy(sigma->0) = -416.23264785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6924
total energy-change (2. order) :-0.7505066E-03 (-0.1565782E-05)
number of electron 674.0000009 magnetization -0.0160116
augmentation part 200.1674499 magnetization -0.0078671
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.064059 electrons x Angstroem
Tr[quadrupol] -14432.590224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -4.745834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27546E-02 rms(broyden)= 0.27543E-02
rms(prec ) = 0.38653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
14.3185 10.2900 3.9552 2.6158 2.0770 1.7391 1.7391 1.1529 1.1529 1.1778
1.1778 1.1834 1.1834 0.9725 0.7602 0.7602 0.6802 0.6314 0.5313 0.5313
0.5184 0.5184 0.1248 0.3776 0.3576 0.3480 0.1620 0.1686 0.1749 0.1830
0.2012 0.3248 0.3193 0.3057 0.2973 0.2776 0.2336 0.2658 0.2504 0.2469
0.2469 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.90633818
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404173.10147861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71684045
PAW double counting = 61295.24464173 -59673.84618302
entropy T*S EENTRO = -0.00139952
eigenvalues EBANDS = -2544.03867848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23385612 eV
energy without entropy = -416.23245660 energy(sigma->0) = -416.23338961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6483
total energy-change (2. order) :-0.4106144E-03 (-0.6883694E-06)
number of electron 674.0000009 magnetization -0.0174542
augmentation part 200.1672484 magnetization -0.0107280
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.066463 electrons x Angstroem
Tr[quadrupol] -14432.579986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -5.717127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16881E-02 rms(broyden)= 0.16877E-02
rms(prec ) = 0.22415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
14.8492 10.8305 3.9833 2.6205 1.9458 1.9458 2.0627 1.1095 1.1095 1.4392
1.4392 1.1204 1.0181 1.0181 0.7514 0.7514 0.6718 0.6630 0.5741 0.5741
0.5263 0.5263 0.1240 0.4096 0.3673 0.3593 0.1624 0.1687 0.1749 0.1832
0.3440 0.2015 0.3193 0.3224 0.3055 0.2962 0.2786 0.2332 0.2657 0.2499
0.2458 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93503629
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404173.83221883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71806407
PAW double counting = 61295.19928461 -59673.80033998
entropy T*S EENTRO = -0.00140045
eigenvalues EBANDS = -2542.33875560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23426673 eV
energy without entropy = -416.23286628 energy(sigma->0) = -416.23379991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6583
total energy-change (2. order) :-0.3799860E-03 (-0.6300251E-06)
number of electron 674.0000009 magnetization -0.0157752
augmentation part 200.1673067 magnetization -0.0098935
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.068437 electrons x Angstroem
Tr[quadrupol] -14432.596433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -6.091168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10860E-02 rms(broyden)= 0.10854E-02
rms(prec ) = 0.11281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
15.3394 11.5833 3.9993 2.6044 2.0808 1.9586 1.9586 1.4961 1.4961 1.0880
1.0880 1.0413 1.0413 0.9168 0.7751 0.7751 0.8240 0.6476 0.5902 0.5902
0.5281 0.5281 0.4911 0.1154 0.3795 0.3592 0.3511 0.1624 0.1686 0.1753
0.1830 0.2014 0.3288 0.3217 0.3118 0.2946 0.2946 0.2329 0.2453 0.2472
0.2472 0.2495 0.2687 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.56098741
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404174.47046145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71870272
PAW double counting = 61295.12183868 -59673.72300227
entropy T*S EENTRO = -0.00139391
eigenvalues EBANDS = -2541.32738105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23464672 eV
energy without entropy = -416.23325281 energy(sigma->0) = -416.23418208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.1200614E-03 (-0.1770194E-06)
number of electron 674.0000009 magnetization -0.0121104
augmentation part 200.1673687 magnetization -0.0068792
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.068885 electrons x Angstroem
Tr[quadrupol] -14432.587340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -6.336516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93702E-03 rms(broyden)= 0.93642E-03
rms(prec ) = 0.10021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
11.1652 11.1652 3.7168 2.4413 2.0403 2.0403 1.6650 1.6650 1.2065 1.2065
1.2095 0.8733 0.8733 0.8363 0.6628 0.6628 0.7119 0.6290 0.6290 0.4877
0.1143 0.4341 0.3741 0.1605 0.1681 0.1744 0.1826 0.3520 0.3298 0.3388
0.2278 0.3071 0.2981 0.2844 0.2679 0.2666 0.2408 0.2580 0.2503 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.31563817
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404174.52453969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71854092
PAW double counting = 61295.13288800 -59673.73416390
entropy T*S EENTRO = -0.00139652
eigenvalues EBANDS = -2541.02779691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23476678 eV
energy without entropy = -416.23337026 energy(sigma->0) = -416.23430127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4133
total energy-change (2. order) :-0.1051249E-03 (-0.1017151E-06)
number of electron 674.0000009 magnetization -0.0115116
augmentation part 200.1674312 magnetization -0.0073041
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.069290 electrons x Angstroem
Tr[quadrupol] -14432.591104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -6.373799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74772E-03 rms(broyden)= 0.74697E-03
rms(prec ) = 0.79467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
11.1094 11.1094 3.6831 2.4133 2.0104 2.0104 1.9687 1.9687 1.1416 1.1416
1.2311 0.9550 0.9550 0.9031 0.6748 0.6748 0.7194 0.6167 0.6167 0.5117
0.1164 0.4425 0.1610 0.1681 0.1749 0.1825 0.3749 0.3430 0.3430 0.3513
0.3143 0.2260 0.2988 0.2924 0.2833 0.2394 0.2662 0.2563 0.2563 0.2510
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27835343
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404174.63706378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71845139
PAW double counting = 61295.16858585 -59673.77058486
entropy T*S EENTRO = -0.00139745
eigenvalues EBANDS = -2540.87727962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23487190 eV
energy without entropy = -416.23347445 energy(sigma->0) = -416.23440608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4674
total energy-change (2. order) :-0.1047309E-03 (-0.1161645E-06)
number of electron 674.0000009 magnetization -0.0072364
augmentation part 200.1675638 magnetization -0.0034144
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.069630 electrons x Angstroem
Tr[quadrupol] -14432.606689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -6.197383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68738E-03 rms(broyden)= 0.68656E-03
rms(prec ) = 0.71472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
11.3324 11.3324 3.7520 2.6334 2.6334 2.1740 1.8767 1.1540 1.1540 1.4456
1.1835 1.1835 1.0479 0.8428 0.7010 0.7010 0.6589 0.6370 0.6370 0.5412
0.4662 0.4428 0.1151 0.3793 0.3563 0.3422 0.3422 0.1615 0.1681 0.1748
0.2058 0.1825 0.3100 0.2988 0.2874 0.2341 0.2755 0.2660 0.2613 0.2473
0.2473 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45476818
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404174.76462898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71829100
PAW double counting = 61295.21205719 -59673.81465571
entropy T*S EENTRO = -0.00139648
eigenvalues EBANDS = -2540.92547499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23497663 eV
energy without entropy = -416.23358016 energy(sigma->0) = -416.23451114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5802
total energy-change (2. order) :-0.1219662E-03 (-0.2678419E-06)
number of electron 674.0000009 magnetization -0.0062446
augmentation part 200.1676798 magnetization -0.0037715
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.068266 electrons x Angstroem
Tr[quadrupol] -14432.793231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -2.613378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18575E-02 rms(broyden)= 0.18571E-02
rms(prec ) = 0.27294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
11.5937 11.5937 3.9508 2.3930 2.3930 2.3528 2.3528 1.5473 1.1101 1.1101
1.1733 1.1733 1.0766 0.7752 0.7752 0.8742 0.7090 0.0348 0.6379 0.5764
0.5764 0.5228 0.4672 0.3829 0.1632 0.1678 0.1725 0.1820 0.1957 0.3543
0.3464 0.3401 0.3193 0.2281 0.3023 0.2940 0.2884 0.2663 0.2621 0.2568
0.2466 0.2466 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03877841
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404175.01124958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71850946
PAW double counting = 61295.25013498 -59673.85311281
entropy T*S EENTRO = -0.00139345
eigenvalues EBANDS = -2544.26282876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23509860 eV
energy without entropy = -416.23370515 energy(sigma->0) = -416.23463411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2893
total energy-change (2. order) : 0.1739754E-05 (-0.2472940E-07)
number of electron 674.0000009 magnetization -0.0062446
augmentation part 200.1676798 magnetization -0.0037715
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.067427 electrons x Angstroem
Tr[quadrupol] -14432.874687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -0.971823 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68033667
Ewald energy TEWEN = 354273.93542984
-Hartree energ DENC = -404174.99287375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71849853
PAW double counting = 61295.27339836 -59673.87639972
entropy T*S EENTRO = -0.00139304
eigenvalues EBANDS = -2545.92272707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23509686 eV
energy without entropy = -416.23370382 energy(sigma->0) = -416.23463251
--------------------------------------------------------------------------------------------------------
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 -73.8739 2 -73.8620 3 -73.8710 4 -73.8708 5 -73.8758
6 -73.8734 7 -73.8725 8 -73.8767 9 -73.8781 10 -73.8645
11 -73.8710 12 -73.8661 13 -73.8747 14 -73.8714 15 -73.8711
16 -73.8680 17 -74.3852 18 -74.3980 19 -74.3860 20 -74.3869
21 -74.3793 22 -74.3967 23 -74.3837 24 -74.4058 25 -74.3933
26 -74.3904 27 -74.3883 28 -74.3864 29 -74.3983 30 -74.3932
31 -74.3920 32 -74.4044 33 -74.4221 34 -74.3872 35 -74.4171
36 -74.3904 37 -74.3807 38 -74.3724 39 -74.3836 40 -74.3859
41 -74.3924 42 -74.3952 43 -74.3937 44 -74.3931 45 -74.3755
46 -74.3890 47 -74.4176 48 -74.3811 49 -73.9210 50 -73.8436
51 -73.9068 52 -73.8580 53 -73.9258 54 -73.8502 55 -73.8813
56 -73.8809 57 -73.8703 58 -73.8656 59 -73.8728 60 -73.8716
61 -73.8905 62 -73.8948 63 -73.8637 64 -73.8750 65 -39.6559
66 -40.3496 67 -39.9404 68 -40.1027 69 -77.3824 70 -76.4292
71 -76.0744 72 -76.2687 73 -95.0309
E-fermi : -0.2185 XC(G=0): -5.1272 alpha+bet : -5.3852
Fermi energy: -0.2185008978
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2678 1.00000
2 -21.3323 1.00000
3 -20.9261 1.00000
4 -20.1350 1.00000
5 -11.1616 1.00000
6 -10.2257 1.00000
7 -9.8255 1.00000
8 -8.8460 1.00000
9 -8.4610 1.00000
10 -7.9961 1.00000
11 -7.9936 1.00000
12 -7.9921 1.00000
13 -7.9860 1.00000
14 -7.9828 1.00000
15 -7.9802 1.00000
16 -7.3537 1.00000
17 -7.3017 1.00000
18 -7.0647 1.00000
19 -7.0607 1.00000
20 -7.0579 1.00000
21 -6.9414 1.00000
22 -6.9179 1.00000
23 -6.9171 1.00000
24 -6.9140 1.00000
25 -6.9106 1.00000
26 -6.8997 1.00000
27 -6.8953 1.00000
28 -6.8892 1.00000
29 -6.8881 1.00000
30 -6.7767 1.00000
31 -6.5667 1.00000
32 -6.5255 1.00000
33 -6.4561 1.00000
34 -6.4545 1.00000
35 -6.4512 1.00000
36 -6.1666 1.00000
37 -6.1628 1.00000
38 -6.1616 1.00000
39 -6.1546 1.00000
40 -6.1461 1.00000
41 -6.1447 1.00000
42 -6.1430 1.00000
43 -6.1424 1.00000
44 -6.1402 1.00000
45 -6.1381 1.00000
46 -6.1365 1.00000
47 -6.1345 1.00000
48 -6.1320 1.00000
49 -6.1313 1.00000
50 -6.1289 1.00000
51 -6.0548 1.00000
52 -6.0454 1.00000
53 -6.0380 1.00000
54 -6.0071 1.00000
55 -5.9882 1.00000
56 -5.9857 1.00000
57 -5.9836 1.00000
58 -5.9819 1.00000
59 -5.9805 1.00000
60 -5.9032 1.00000
61 -5.8159 1.00000
62 -5.7862 1.00000
63 -5.7858 1.00000
64 -5.7825 1.00000
65 -5.7790 1.00000
66 -5.7743 1.00000
67 -5.6702 1.00000
68 -5.6655 1.00000
69 -5.6621 1.00000
70 -5.6596 1.00000
71 -5.6564 1.00000
72 -5.6545 1.00000
73 -5.3538 1.00000
74 -5.3152 1.00000
75 -5.3139 1.00000
76 -5.3136 1.00000
77 -5.3100 1.00000
78 -5.3066 1.00000
79 -5.2675 1.00000
80 -5.2210 1.00000
81 -5.2152 1.00000
82 -5.1805 1.00000
83 -5.1676 1.00000
84 -5.1551 1.00000
85 -5.1508 1.00000
86 -5.1442 1.00000
87 -5.1417 1.00000
88 -5.1229 1.00000
89 -5.1135 1.00000
90 -5.1089 1.00000
91 -5.1076 1.00000
92 -5.1047 1.00000
93 -5.1027 1.00000
94 -5.0684 1.00000
95 -4.7257 1.00000
96 -4.7189 1.00000
97 -4.7007 1.00000
98 -4.6972 1.00000
99 -4.6928 1.00000
100 -4.6846 1.00000
101 -4.6562 1.00000
102 -4.6483 1.00000
103 -4.6471 1.00000
104 -4.6443 1.00000
105 -4.6401 1.00000
106 -4.6393 1.00000
107 -4.6388 1.00000
108 -4.6350 1.00000
109 -4.6330 1.00000
110 -4.6304 1.00000
111 -4.6220 1.00000
112 -4.6125 1.00000
113 -4.5188 1.00000
114 -4.5093 1.00000
115 -4.5045 1.00000
116 -4.5039 1.00000
117 -4.5007 1.00000
118 -4.4983 1.00000
119 -4.3336 1.00000
120 -4.2571 1.00000
121 -4.2229 1.00000
122 -4.2151 1.00000
123 -4.2141 1.00000
124 -4.2010 1.00000
125 -4.1994 1.00000
126 -4.1955 1.00000
127 -4.1902 1.00000
128 -4.1251 1.00000
129 -4.1221 1.00000
130 -4.1198 1.00000
131 -4.0928 1.00000
132 -4.0734 1.00000
133 -4.0667 1.00000
134 -4.0598 1.00000
135 -4.0557 1.00000
136 -4.0472 1.00000
137 -4.0426 1.00000
138 -4.0368 1.00000
139 -3.9227 1.00000
140 -3.9087 1.00000
141 -3.9082 1.00000
142 -3.9051 1.00000
143 -3.8975 1.00000
144 -3.8919 1.00000
145 -3.8898 1.00000
146 -3.8842 1.00000
147 -3.8679 1.00000
148 -3.7810 1.00000
149 -3.7794 1.00000
150 -3.7229 1.00000
151 -3.6788 1.00000
152 -3.6773 1.00000
153 -3.6740 1.00000
154 -3.6636 1.00000
155 -3.6595 1.00000
156 -3.6440 1.00000
157 -3.5939 1.00000
158 -3.5904 1.00000
159 -3.5852 1.00000
160 -3.4292 1.00000
161 -3.4259 1.00000
162 -3.4210 1.00000
163 -3.4182 1.00000
164 -3.4112 1.00000
165 -3.4067 1.00000
166 -3.3496 1.00000
167 -3.3188 1.00000
168 -3.3167 1.00000
169 -3.3115 1.00000
170 -3.3063 1.00000
171 -3.2999 1.00000
172 -3.2927 1.00000
173 -3.2832 1.00000
174 -3.2669 1.00000
175 -3.2555 1.00000
176 -3.2507 1.00000
177 -3.2408 1.00000
178 -3.2337 1.00000
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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) -37.76263
E6 (eV) : -19.9684
E8 (eV) : -17.7942
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389781.48128389222.03710************ -335.55596 -149.13239 0.06966
Hartree400032.39937399550.02123************ -244.39222 -135.11117 30.92659
E(xc) -2991.00515 -2991.10363 -3009.84845 -0.35786 -0.21682 -0.07509
Local ************************807961.67231 565.26529 279.69917 -32.69217
n-local 308.88865 308.04328 244.05642 1.12203 1.99884 -0.92637
augment 3336.03717 3336.20076 3450.56445 0.27036 -0.53109 -0.34208
Kinetic 9861.09132 9853.26075 10169.75400 12.62246 2.11081 2.55433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73712 -39.66629 -26.74901 0.01968 0.00905 -0.01754
-------------------------------------------------------------------------------------
Total -67.06476 -67.61484 5.39721 -1.00622 -1.17360 -0.50267
in kB -34.74337 -35.02834 2.79606 -0.52128 -0.60799 -0.26041
external pressure = -22.33 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00163 6.36605 0.02589 0.003942 0.003295 -0.018353
9.61819 8.76601 0.01993 0.007244 -0.004245 -0.004200
8.23339 6.36702 0.02838 0.000868 -0.002739 -0.021605
6.84533 8.76620 0.02871 -0.003695 0.001375 -0.008375
12.38834 3.96518 0.02898 0.000257 0.000926 -0.019769
11.00474 1.56339 0.03499 -0.002576 -0.001033 -0.007866
9.61783 3.96566 0.02857 0.003341 -0.003119 -0.013913
2.68957 1.56600 0.02655 -0.002393 0.000782 0.001008
15.16087 8.76654 0.03380 -0.002595 -0.001522 -0.013720
13.77255 6.36671 0.02430 0.003971 0.002881 -0.019161
12.38786 8.76618 0.02595 0.002985 -0.000799 -0.011994
5.46099 6.36616 0.02592 -0.007033 0.001819 -0.030422
8.23139 1.56399 0.03081 -0.000364 -0.006665 -0.009046
6.84762 3.96395 0.02932 -0.001766 -0.002633 -0.029190
5.45908 1.56339 0.02866 0.010240 0.001841 -0.006969
4.07361 3.96368 0.02555 0.000300 0.002465 -0.027704
12.38764 7.16258 2.31982 0.011010 0.000722 0.003291
11.00236 4.76040 2.32263 0.022953 -0.000985 -0.019353
9.61956 7.16319 2.32181 0.006191 0.003797 -0.021809
13.77438 4.76107 2.31679 0.001488 0.003570 -0.019820
11.00447 9.56239 2.32314 0.004328 -0.004452 0.002325
4.07879 2.36240 2.32589 -0.009806 -0.000036 -0.021122
8.23496 9.56458 2.31587 -0.002268 0.016559 -0.013703
12.39298 2.36188 2.32742 0.008961 -0.003035 -0.003579
8.23343 4.75930 2.32248 -0.002964 0.007805 -0.053456
6.84594 7.16113 2.32012 -0.006728 0.009911 -0.040932
5.46004 4.75975 2.31332 -0.012253 0.001540 -0.041832
15.16049 7.16095 2.31937 -0.006529 0.001517 -0.018449
9.61807 2.36056 2.32655 0.010024 -0.013963 -0.020330
13.77398 9.56432 2.32716 -0.000224 -0.017848 -0.001293
6.84740 2.36078 2.32649 -0.010529 -0.007916 -0.027307
16.54698 9.55996 2.33281 0.004624 -0.005161 -0.002128
5.46048 3.15251 4.57265 -0.010750 -0.000559 -0.003008
4.06922 5.55661 4.55579 -0.005398 -0.002092 -0.011322
2.68389 3.15374 4.58057 0.014463 0.003962 -0.000977
12.38241 5.55407 4.57332 0.013472 -0.002307 -0.000850
6.84675 0.75799 4.58768 -0.007292 -0.015360 -0.002414
11.00371 7.95738 4.58122 0.002132 0.002709 0.011450
4.07457 0.75618 4.58139 -0.001101 0.015361 0.012154
13.77486 7.96536 4.57539 0.000084 -0.003924 0.002648
9.62257 5.55228 4.57549 0.003895 0.034988 -0.053683
8.24322 3.14821 4.57756 -0.014687 0.004038 -0.092088
6.85068 5.55779 4.55577 0.002160 0.016394 -0.035106
11.00731 3.14938 4.58155 0.031572 -0.020151 -0.029165
8.23251 7.97318 4.56430 0.000074 0.016264 -0.004983
1.30229 0.75744 4.58438 0.002993 0.006602 0.009592
5.46058 7.96201 4.58201 0.002529 -0.001408 -0.013787
9.61912 0.75664 4.59035 0.005469 -0.011728 0.000185
6.84385 3.93723 6.81595 0.028352 0.035480 0.055956
5.45676 1.53991 6.88818 -0.002012 0.017917 -0.028279
4.05035 3.94364 6.84144 0.019086 0.029282 0.007601
8.23411 1.54441 6.89116 -0.001044 0.013748 -0.038151
5.46352 6.36485 6.82110 -0.013216 0.003264 -0.009677
15.15602 8.75657 6.89077 0.000027 -0.005468 -0.008421
13.75250 6.36414 6.84177 0.022443 -0.006325 0.003462
12.38483 8.75552 6.88509 0.009107 -0.001709 0.003472
2.68248 1.54458 6.88434 0.001810 0.009836 0.000645
12.38087 3.95114 6.88507 0.021353 0.002278 -0.022581
11.00242 1.54828 6.89072 0.003890 0.001666 -0.001142
9.63637 3.94474 6.86294 -0.011869 0.015681 -0.073717
9.62117 8.75958 6.88357 -0.009360 0.006625 -0.010088
8.25547 6.38623 6.82896 -0.005471 0.024619 -0.116762
6.84934 8.76226 6.88724 0.008018 -0.005439 -0.023865
11.00246 6.35225 6.88775 0.013202 0.027196 -0.022862
8.24182 3.92927 9.64801 -0.026945 0.141133 -1.356941
8.25531 5.49116 8.83415 -0.023746 -0.301712 -0.153536
5.54796 4.78140 9.50548 0.153986 0.043179 0.151268
4.74008 6.12615 9.46304 -0.043388 -0.352512 0.020513
7.67961 4.77582 9.25012 0.112283 0.193405 0.161345
4.70707 5.17676 9.20847 -0.241277 0.358653 0.175467
8.43440 3.31418 10.87372 0.332030 0.930647 1.005000
6.38674 4.44904 11.62846 1.358417 0.780803 0.143776
7.82486 4.64712 11.32284 -1.776294 -1.989688 0.889646
-----------------------------------------------------------------------------------
total drift: -0.000210 -0.000147 0.008374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9977219982 eV
energy without entropy= -453.9963289620 energy(sigma->0) = -453.99725765
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.376 0.214 7.203 7.792
8 0.375 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.366 0.274 7.198 7.838
29 0.366 0.274 7.197 7.837
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.193 7.837
34 0.366 0.275 7.200 7.841
35 0.366 0.276 7.193 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.836
41 0.367 0.274 7.199 7.839
42 0.367 0.276 7.198 7.841
43 0.367 0.276 7.199 7.843
44 0.366 0.275 7.198 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.274 7.198 7.837
49 0.368 0.216 7.217 7.802
50 0.374 0.213 7.206 7.793
51 0.365 0.213 7.210 7.787
52 0.375 0.213 7.205 7.793
53 0.368 0.217 7.213 7.798
54 0.375 0.214 7.205 7.793
55 0.376 0.215 7.209 7.800
56 0.376 0.216 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.216 7.213 7.806
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.222 7.831
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.202 7.794
65 1.071 0.842 0.376 2.288
66 1.134 0.644 0.330 2.108
67 1.169 0.645 0.354 2.168
68 1.165 0.616 0.344 2.124
69 0.151 0.633 0.000 0.785
70 0.148 0.639 0.000 0.786
71 0.154 0.624 0.000 0.778
72 0.155 0.620 0.000 0.775
73 0.529 0.679 0.090 1.298
--------------------------------------------------
tot 29.38 21.59 462.38 513.34
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): 5481.743
User time (sec): 4393.958
System time (sec): 1087.785
Elapsed time (sec): 5486.068
Maximum memory used (kb): 215500.
Average memory used (kb): N/A
Minor page faults: 258188
Major page faults: 0
Voluntary context switches: 3085