iterations/neb0_image04_iter56_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 21:00:46
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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80
24 2.81
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 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80
28 2.81
11 0.660 0.913 0.001- 15 2.77 2 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 16 2.77 14 2.77 10 2.78 27 2.79 28 2.80
26 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 19 2.77 21 2.77 38 2.77 30 2.77 40 2.77 20 2.77 28 2.77
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 20 2.77 29 2.77 19 2.78 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 35 2.77 17 2.77 28 2.77 27 2.78 22 2.78
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 30 2.77 31 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.77 20 2.78
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 39 2.77 45 2.77 22 2.77 19 2.77 24 2.77 21 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 19 2.77 42 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.77 23 2.78
47 2.79 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.76 43 2.76 28 2.77 26 2.77 33 2.77 22 2.77 31 2.77 25 2.77
20 2.78 14 2.79 16 2.79 12 2.79
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 29 2.77 27 2.77 37 2.77 25 2.77
22 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 26 2.76 48 2.76 28 2.76 30 2.77 23 2.77 24 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 34 2.77
44 2.77 40 2.79 58 2.81 64 2.82
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 45 2.77 40 2.77 21 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.078 0.158- 33 2.76 45 2.77 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 28 2.77 17 2.77 38 2.77 55 2.77 47 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 25 2.77 49 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.578 0.157- 25 2.76 47 2.76 26 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 53 2.81 49 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.77 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.82
46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.79
28 2.79 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.80 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.77 53 2.78 66 2.78 33 2.79 62 2.80
43 2.81 51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.79 55 2.80
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.79 55 2.79 54 2.80 63 2.80 43 2.81
34 2.82
54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 34 2.80
51 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 52 2.77 54 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.160 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.77 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 56 2.77 64 2.77 63 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 43 2.79
53 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.81
36 2.82
65 0.585 0.351 0.327- 71 1.01 66 2.08
66 0.454 0.556 0.306- 69 1.04 65 2.08 62 2.29 49 2.78
67 0.239 0.509 0.332- 70 0.98 68 1.55
68 0.106 0.655 0.332- 70 0.98 67 1.55
69 0.430 0.587 0.340- 66 1.04
70 0.155 0.569 0.314- 67 0.98 68 0.98
71 0.601 0.343 0.362- 65 1.01
72 0.343 0.452 0.383-
73 0.459 0.479 0.384-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660408580 0.662874120 0.000857430
0.410605200 0.913009220 0.000666860
0.410628050 0.663058090 0.001068120
0.160561410 0.912885900 0.001296550
0.910273910 0.412820160 0.000886470
0.910797510 0.162571700 0.001174510
0.660634980 0.412915330 0.001059530
0.160651270 0.162684020 0.000636180
0.910612630 0.912939090 0.001457050
0.910220790 0.663157760 0.000804980
0.660355060 0.912962220 0.000932170
0.160622480 0.663011540 0.001003000
0.660654240 0.162757980 0.001063130
0.410902050 0.412764660 0.001077200
0.410729210 0.162639020 0.000910550
0.160619170 0.412769840 0.000691630
0.743932100 0.745745870 0.079864330
0.744037280 0.495336790 0.080090910
0.494026010 0.745994580 0.079910350
0.993825600 0.495586080 0.079391740
0.494155470 0.995575510 0.080054510
0.244205120 0.245329730 0.079590860
0.244449410 0.995627430 0.079892340
0.994349460 0.244794990 0.079883940
0.494225460 0.495665440 0.080084710
0.244050530 0.745427070 0.080255870
0.244243760 0.495355070 0.079641530
0.994376120 0.745433780 0.080158550
0.744684960 0.244996430 0.080135110
0.744079270 0.995508710 0.080236370
0.494481460 0.245359490 0.080038770
0.994885700 0.994292840 0.080762770
0.328463040 0.327202990 0.157183360
0.077474210 0.577482450 0.156810290
0.076594720 0.327327450 0.156910590
0.827301460 0.577641650 0.157315590
0.578068850 0.078420090 0.157947310
0.577739860 0.828172060 0.157790790
0.327506420 0.078401360 0.157713370
0.827348990 0.828917370 0.157723640
0.578241700 0.577697000 0.157718510
0.579304550 0.327654500 0.157793170
0.327781600 0.577502820 0.157446390
0.827729480 0.327318790 0.158062720
0.327334620 0.829086310 0.157588490
0.077569050 0.077513510 0.157992990
0.078757580 0.826242620 0.159034900
0.828330450 0.077629720 0.158239650
0.413735810 0.407831160 0.236075090
0.411732780 0.159577000 0.236972150
0.160633910 0.407001150 0.234433100
0.661913900 0.160117480 0.237510760
0.162239760 0.658037230 0.237020770
0.910528650 0.910841290 0.237559010
0.908834320 0.661063040 0.235333230
0.660736110 0.911061400 0.237113350
0.160934890 0.159516120 0.236870930
0.910201790 0.410375560 0.236837510
0.911071790 0.160462860 0.237471130
0.661559250 0.410316380 0.237963620
0.411297690 0.910806810 0.237024810
0.411971920 0.661390380 0.235687700
0.161376910 0.911070380 0.237495960
0.660806800 0.660866480 0.237070710
0.584839450 0.351183640 0.327364320
0.454035750 0.555602850 0.306047290
0.239327560 0.508864320 0.331500710
0.106258950 0.654753840 0.331868770
0.430433830 0.586726020 0.340088610
0.155140350 0.568788830 0.313807370
0.600844330 0.342693860 0.361599460
0.343411590 0.451813440 0.382641200
0.459465290 0.479496750 0.383574040
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66040858 0.66287412 0.00085743
0.41060520 0.91300922 0.00066686
0.41062805 0.66305809 0.00106812
0.16056141 0.91288590 0.00129655
0.91027391 0.41282016 0.00088647
0.91079751 0.16257170 0.00117451
0.66063498 0.41291533 0.00105953
0.16065127 0.16268402 0.00063618
0.91061263 0.91293909 0.00145705
0.91022079 0.66315776 0.00080498
0.66035506 0.91296222 0.00093217
0.16062248 0.66301154 0.00100300
0.66065424 0.16275798 0.00106313
0.41090205 0.41276466 0.00107720
0.41072921 0.16263902 0.00091055
0.16061917 0.41276984 0.00069163
0.74393210 0.74574587 0.07986433
0.74403728 0.49533679 0.08009091
0.49402601 0.74599458 0.07991035
0.99382560 0.49558608 0.07939174
0.49415547 0.99557551 0.08005451
0.24420512 0.24532973 0.07959086
0.24444941 0.99562743 0.07989234
0.99434946 0.24479499 0.07988394
0.49422546 0.49566544 0.08008471
0.24405053 0.74542707 0.08025587
0.24424376 0.49535507 0.07964153
0.99437612 0.74543378 0.08015855
0.74468496 0.24499643 0.08013511
0.74407927 0.99550871 0.08023637
0.49448146 0.24535949 0.08003877
0.99488570 0.99429284 0.08076277
0.32846304 0.32720299 0.15718336
0.07747421 0.57748245 0.15681029
0.07659472 0.32732745 0.15691059
0.82730146 0.57764165 0.15731559
0.57806885 0.07842009 0.15794731
0.57773986 0.82817206 0.15779079
0.32750642 0.07840136 0.15771337
0.82734899 0.82891737 0.15772364
0.57824170 0.57769700 0.15771851
0.57930455 0.32765450 0.15779317
0.32778160 0.57750282 0.15744639
0.82772948 0.32731879 0.15806272
0.32733462 0.82908631 0.15758849
0.07756905 0.07751351 0.15799299
0.07875758 0.82624262 0.15903490
0.82833045 0.07762972 0.15823965
0.41373581 0.40783116 0.23607509
0.41173278 0.15957700 0.23697215
0.16063391 0.40700115 0.23443310
0.66191390 0.16011748 0.23751076
0.16223976 0.65803723 0.23702077
0.91052865 0.91084129 0.23755901
0.90883432 0.66106304 0.23533323
0.66073611 0.91106140 0.23711335
0.16093489 0.15951612 0.23687093
0.91020179 0.41037556 0.23683751
0.91107179 0.16046286 0.23747113
0.66155925 0.41031638 0.23796362
0.41129769 0.91080681 0.23702481
0.41197192 0.66139038 0.23568770
0.16137691 0.91107038 0.23749596
0.66080680 0.66086648 0.23707071
0.58483945 0.35118364 0.32736432
0.45403575 0.55560285 0.30604729
0.23932756 0.50886432 0.33150071
0.10625895 0.65475384 0.33186877
0.43043383 0.58672602 0.34008861
0.15514035 0.56878883 0.31380737
0.60084433 0.34269386 0.36159946
0.34341159 0.45181344 0.38264120
0.45946529 0.47949675 0.38357404
position of ions in cartesian coordinates (Angst):
10.99649188 6.36460985 0.02491041
9.61355826 8.76629107 0.01937389
8.22822027 6.36637625 0.03103146
6.84066447 8.76510701 0.03766791
12.38056214 3.96370771 0.02575409
10.99912767 1.56093806 0.03412235
9.61336817 3.96462148 0.03078190
2.68295492 1.56201651 0.01848256
15.15670124 8.76561771 0.04233082
13.76770690 6.36733323 0.02338661
12.38224913 8.76583980 0.02708179
5.45617579 6.36592930 0.02913957
8.22684721 1.56272664 0.03088649
6.84376923 3.96317482 0.03129526
5.45529426 1.56158444 0.02645367
4.06893700 3.96322456 0.02009352
12.38190401 7.16030596 2.32025146
10.99494018 4.75599412 2.32683416
9.61259921 7.16269396 2.32158846
13.76569991 4.75838768 2.30652158
10.99757366 9.55905429 2.32577665
4.06745027 2.35554228 2.31230650
8.22939567 9.55955280 2.32106522
12.38126029 2.35040796 2.32082118
8.22712368 4.75914966 2.32665403
6.83800041 7.15724499 2.33162664
5.45388137 4.75616963 2.31377859
15.15682144 7.15730942 2.32879926
9.61437194 2.35234209 2.32811828
13.76808322 9.55841291 2.33106012
6.84240368 2.35582802 2.32531937
16.54200859 9.54673869 2.34635331
5.45546953 3.14165135 4.56655582
4.06019320 5.54471864 4.55571724
2.66372091 3.14284636 4.55863119
12.37433450 5.54624721 4.57039742
6.84370856 0.75295333 4.58875041
10.99627285 7.95172401 4.58420313
4.06564445 0.75277350 4.58195389
13.76779558 7.95888013 4.58225226
9.61334099 5.54677865 4.58210322
8.23902687 3.14598654 4.58427227
6.83543880 5.54491423 4.57419748
10.99142792 3.14276321 4.59210335
8.22512341 7.96050221 4.57832582
1.28969239 0.74424877 4.59007753
5.45341109 7.93319842 4.62034752
9.61395220 0.74536457 4.59724359
6.84783824 3.91580564 6.85855091
5.44944659 1.53218434 6.88461266
4.03712199 3.90783627 6.81084714
8.22617545 1.53737378 6.90026058
5.44653157 6.31816828 6.88602519
15.14414112 8.74547561 6.90166236
13.74072328 6.34722070 6.83699808
12.37593669 8.74758900 6.88871487
2.66853829 1.53159980 6.88167198
12.36621103 3.94023579 6.88070105
10.99047834 1.54068996 6.89910924
9.60920831 3.93966757 6.91341726
9.60902688 8.74514455 6.88614256
8.23387476 6.35036367 6.84729629
6.83964159 8.74767523 6.89983061
10.98977766 6.34533342 6.88747607
8.43082433 3.37190243 9.51072328
8.11380441 5.33464087 8.89141213
5.47426380 4.88587918 9.63089539
4.80767670 6.28664269 9.64158842
8.02466202 5.63347111 9.88039460
4.87307719 5.46124654 9.11686117
8.56120615 3.29038750 10.50533669
6.31197426 4.33810310 11.11665000
7.75211089 4.60390540 11.14375125
--------------------------------------------------------------------------------------------------------
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 4603 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4224676E+04 (-0.2539026E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.394665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008445 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078233
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404932.36283485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87506171
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00447461
eigenvalues EBANDS = 2473.03788728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.67555148 eV
energy without entropy = 4224.67107687 energy(sigma->0) = 4224.67405994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4330303E+04 (-0.3929452E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.394665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008445 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078233
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404932.36283485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87506171
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00212970
eigenvalues EBANDS = -1857.25834372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.62728384 eV
energy without entropy = -105.62515413 energy(sigma->0) = -105.62657393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3211039E+03 (-0.3007012E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.394665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008445 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078233
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404932.36283485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87506171
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00482865
eigenvalues EBANDS = -2178.36916522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.73114698 eV
energy without entropy = -426.73597563 energy(sigma->0) = -426.73275653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8468961E+01 (-0.8368509E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.394665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008445 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078233
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404932.36283485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87506171
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00908413
eigenvalues EBANDS = -2186.84238158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20010786 eV
energy without entropy = -435.20919199 energy(sigma->0) = -435.20313590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2827304E+00 (-0.2818217E+00)
number of electron 674.0000010 magnetization 69.7824717
augmentation part 188.6961215 magnetization 54.6538106
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.394665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99019E+01 rms(broyden)= 0.99015E+01
rms(prec ) = 0.99698E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078233
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404932.36283485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87506171
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00916279
eigenvalues EBANDS = -2187.12519065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48283827 eV
energy without entropy = -435.49200106 energy(sigma->0) = -435.48589253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.5766285E+02 (-0.1152325E+02)
number of electron 674.0000010 magnetization 66.5092065
augmentation part 198.5271923 magnetization 48.0297528
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.140849 electrons x Angstroem
Tr[quadrupol] -14307.211004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000580 eV
added-field ion interaction 0.768771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67590E+01 rms(broyden)= 0.67588E+01
rms(prec ) = 0.69682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42052860
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404201.35120233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.41940836
PAW double counting = 52034.33392367 -50325.47635484
entropy T*S EENTRO = 0.00063272
eigenvalues EBANDS = -2779.77518084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.81998797 eV
energy without entropy = -377.82062069 energy(sigma->0) = -377.82019888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) :-0.1420445E+03 (-0.1786500E+02)
number of electron 674.0000010 magnetization 63.6527176
augmentation part 193.9165724 magnetization 52.2915004
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.067354 electrons x Angstroem
Tr[quadrupol] -14328.080405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.125037 eV
added-field ion interaction -42.125027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93728E+01 rms(broyden)= 0.93726E+01
rms(prec ) = 0.10789E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
1.3727 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.40227385
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404985.64102981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40650792
PAW double counting = 57058.03402114 -55394.57137920
entropy T*S EENTRO = 0.00188259
eigenvalues EBANDS = -2035.10506598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.86453279 eV
energy without entropy = -519.86641539 energy(sigma->0) = -519.86516033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.8102807E+02 (-0.7676075E+01)
number of electron 674.0000011 magnetization 62.1764233
augmentation part 199.5304220 magnetization 49.2205133
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.862360 electrons x Angstroem
Tr[quadrupol] -14319.905885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101470 eV
added-field ion interaction 15.721588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62054E+01 rms(broyden)= 0.62051E+01
rms(prec ) = 0.78082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
1.6737 0.5059 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.27245614
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404483.46532925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24030832
PAW double counting = 60028.51734237 -58398.15105680
entropy T*S EENTRO = 0.00500882
eigenvalues EBANDS = -2484.86345290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.83646661 eV
energy without entropy = -438.84147542 energy(sigma->0) = -438.83813621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.1888106E+02 (-0.4454340E+01)
number of electron 674.0000010 magnetization 59.9228772
augmentation part 199.8086542 magnetization 46.9917297
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.172270 electrons x Angstroem
Tr[quadrupol] -14311.260241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138050 eV
added-field ion interaction -18.337769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71916E+01 rms(broyden)= 0.71913E+01
rms(prec ) = 0.10017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8199
2.1301 0.7201 0.3029 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.17651867
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404251.76994760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.05531647
PAW double counting = 60941.56956248 -59320.08172314
entropy T*S EENTRO = 0.00861338
eigenvalues EBANDS = -2692.28412216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.71752521 eV
energy without entropy = -457.72613859 energy(sigma->0) = -457.72039634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) : 0.5729573E+02 (-0.4684648E+01)
number of electron 674.0000011 magnetization 57.9577878
augmentation part 201.4651411 magnetization 39.3623773
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.379429 electrons x Angstroem
Tr[quadrupol] -14319.686789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055668 eV
added-field ion interaction 23.991950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46852E+01 rms(broyden)= 0.46849E+01
rms(prec ) = 0.55561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
2.3088 0.7532 0.3072 0.2785 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.58861980
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404426.55442997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43318590
PAW double counting = 61988.91195950 -60376.61573949
entropy T*S EENTRO = 0.00400177
eigenvalues EBANDS = -2495.79764718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.42179297 eV
energy without entropy = -400.42579474 energy(sigma->0) = -400.42312689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9606
total energy-change (2. order) : 0.2344993E+02 (-0.8218309E+00)
number of electron 674.0000010 magnetization 57.0624910
augmentation part 201.3945538 magnetization 41.4569711
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.346316 electrons x Angstroem
Tr[quadrupol] -14319.936755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003509 eV
added-field ion interaction 3.956791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25584E+01 rms(broyden)= 0.25583E+01
rms(prec ) = 0.28108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.9869 0.7903 0.7903 0.2887 0.2887 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60561968
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404483.42624026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.34067621
PAW double counting = 62590.72450710 -60982.40649996
entropy T*S EENTRO = 0.01489880
eigenvalues EBANDS = -2391.43307712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.97185884 eV
energy without entropy = -376.98675764 energy(sigma->0) = -376.97682511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.1065034E+01 (-0.6889285E+00)
number of electron 674.0000010 magnetization 56.0133774
augmentation part 201.1769089 magnetization 40.0284290
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.253094 electrons x Angstroem
Tr[quadrupol] -14318.127857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001874 eV
added-field ion interaction 2.891702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19666E+01 rms(broyden)= 0.19665E+01
rms(prec ) = 0.23137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
1.9370 0.8217 0.8217 0.5139 0.2718 0.2718 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54216525
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404453.68341418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86438110
PAW double counting = 61777.66328003 -60158.38604536
entropy T*S EENTRO = -0.00552765
eigenvalues EBANDS = -2430.50992088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.90682500 eV
energy without entropy = -375.90129735 energy(sigma->0) = -375.90498245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) :-0.1061744E+01 (-0.2388598E+00)
number of electron 674.0000010 magnetization 54.5634857
augmentation part 200.9352322 magnetization 38.7136388
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.080236 electrons x Angstroem
Tr[quadrupol] -14318.438364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 0.916730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13574E+01 rms(broyden)= 0.13574E+01
rms(prec ) = 0.14516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
1.9923 0.8752 0.8752 0.7137 0.2824 0.2824 0.1077 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56887961
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404471.15206686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37555430
PAW double counting = 61776.25900728 -60156.09766904
entropy T*S EENTRO = -0.00610360
eigenvalues EBANDS = -2410.52442731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.96856893 eV
energy without entropy = -376.96246534 energy(sigma->0) = -376.96653440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.2593340E+01 (-0.1068468E+00)
number of electron 674.0000010 magnetization 52.3668210
augmentation part 200.8093979 magnetization 35.8958455
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.113405 electrons x Angstroem
Tr[quadrupol] -14319.130019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -0.957334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11381E+01 rms(broyden)= 0.11381E+01
rms(prec ) = 0.12629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.0077 0.9953 0.9953 0.6642 0.1077 0.3259 0.2813 0.2813 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69462770
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404502.76479460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.97330464
PAW double counting = 61926.98706718 -60307.84316346
entropy T*S EENTRO = -0.00665430
eigenvalues EBANDS = -2376.21055274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.56190889 eV
energy without entropy = -379.55525458 energy(sigma->0) = -379.55969079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.5907893E+01 (-0.1490804E+00)
number of electron 674.0000010 magnetization 49.9486526
augmentation part 200.6364025 magnetization 33.6280091
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.199238 electrons x Angstroem
Tr[quadrupol] -14319.929147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001161 eV
added-field ion interaction -3.465277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12457E+01 rms(broyden)= 0.12457E+01
rms(prec ) = 0.15304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
1.9660 1.1774 1.1774 0.6722 0.5483 0.5483 0.2784 0.2784 0.1077 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18589944
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404542.65617281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08779939
PAW double counting = 61909.92170308 -60289.58701009
entropy T*S EENTRO = 0.00323370
eigenvalues EBANDS = -2338.03351098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46980157 eV
energy without entropy = -385.47303527 energy(sigma->0) = -385.47087947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.4414190E+01 (-0.2107868E+00)
number of electron 674.0000010 magnetization 46.9781286
augmentation part 200.2864321 magnetization 31.6763228
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.130875 electrons x Angstroem
Tr[quadrupol] -14320.856780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction -1.885779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94974E+00 rms(broyden)= 0.94972E+00
rms(prec ) = 0.10947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
1.8429 1.4453 1.4453 0.9938 0.5838 0.5838 0.1077 0.2798 0.2798 0.2570
0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76605725
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404578.20497590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.55762714
PAW double counting = 61777.49333993 -60154.73295232
entropy T*S EENTRO = 0.00554206
eigenvalues EBANDS = -2308.37688686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.88399201 eV
energy without entropy = -389.88953407 energy(sigma->0) = -389.88583936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.4615584E+01 (-0.1277276E+00)
number of electron 674.0000010 magnetization 45.5188687
augmentation part 200.0955789 magnetization 30.8188687
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.027602 electrons x Angstroem
Tr[quadrupol] -14321.858259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.233009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68798E+00 rms(broyden)= 0.68795E+00
rms(prec ) = 0.70379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
1.8186 1.5428 1.5428 0.9526 0.5441 0.5441 0.4775 0.1077 0.2785 0.2785
0.2478 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41930684
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404608.26907450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.25268421
PAW double counting = 61691.79332444 -60067.57314948
entropy T*S EENTRO = 0.00219932
eigenvalues EBANDS = -2282.73312378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49957627 eV
energy without entropy = -394.50177559 energy(sigma->0) = -394.50030937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.1901504E+01 (-0.2999527E-01)
number of electron 674.0000010 magnetization 42.4273630
augmentation part 200.0775851 magnetization 28.1070821
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.016026 electrons x Angstroem
Tr[quadrupol] -14322.181858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.008159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64500E+00 rms(broyden)= 0.64500E+00
rms(prec ) = 0.66061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
2.0149 2.0149 1.2442 0.7363 0.7363 0.7279 0.7279 0.1077 0.2788 0.2788
0.3114 0.2396 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66048967
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404614.18431819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.86374697
PAW double counting = 61680.99576845 -60056.75947479
entropy T*S EENTRO = -0.00242709
eigenvalues EBANDS = -2277.58312186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.40108014 eV
energy without entropy = -396.39865305 energy(sigma->0) = -396.40027111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.2768519E+01 (-0.7160151E-01)
number of electron 674.0000010 magnetization 39.3097391
augmentation part 200.1361034 magnetization 26.0581437
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.034210 electrons x Angstroem
Tr[quadrupol] -14322.517483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.221556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64363E+00 rms(broyden)= 0.64362E+00
rms(prec ) = 0.66613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
2.5623 2.0881 0.9443 0.9443 0.9322 0.7360 0.7360 0.1077 0.3732 0.2793
0.2793 0.2758 0.2056 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87385961
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404616.76930746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.08135101
PAW double counting = 61655.69674317 -60031.59408104
entropy T*S EENTRO = -0.00889827
eigenvalues EBANDS = -2276.05752256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.16959886 eV
energy without entropy = -399.16070059 energy(sigma->0) = -399.16663277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) :-0.2251467E+01 (-0.7568623E-01)
number of electron 674.0000010 magnetization 37.2738383
augmentation part 200.1720016 magnetization 25.2320555
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.091379 electrons x Angstroem
Tr[quadrupol] -14322.598028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -2.407238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58529E+00 rms(broyden)= 0.58529E+00
rms(prec ) = 0.61087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.6659 2.1344 1.0260 1.0260 0.8244 0.8244 0.6510 0.1077 0.2789 0.2789
0.3591 0.3591 0.2484 0.2109 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24485521
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404616.82481809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.65598710
PAW double counting = 61614.89186077 -59990.64612533
entropy T*S EENTRO = -0.01638619
eigenvalues EBANDS = -2274.33469565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.42106548 eV
energy without entropy = -401.40467929 energy(sigma->0) = -401.41560341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.1692755E+01 (-0.3275590E-01)
number of electron 674.0000010 magnetization 34.8396142
augmentation part 200.1641827 magnetization 23.6797546
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116598 electrons x Angstroem
Tr[quadrupol] -14322.647393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -4.463163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53929E+00 rms(broyden)= 0.53928E+00
rms(prec ) = 0.56309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
2.8041 2.0785 1.0897 1.0897 0.8818 0.8818 0.6293 0.5245 0.5245 0.1077
0.2789 0.2789 0.3188 0.2462 0.2056 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18877655
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404614.79265860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.37192283
PAW double counting = 61589.86664994 -59965.47631614
entropy T*S EENTRO = -0.01982193
eigenvalues EBANDS = -2274.86063008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.11382073 eV
energy without entropy = -403.09399880 energy(sigma->0) = -403.10721342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) :-0.2143753E+01 (-0.4376496E-01)
number of electron 674.0000010 magnetization 26.6640708
augmentation part 200.1223748 magnetization 16.4509447
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.112253 electrons x Angstroem
Tr[quadrupol] -14322.787234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -4.966687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48841E+00 rms(broyden)= 0.48841E+00
rms(prec ) = 0.49994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
4.2194 1.9430 1.5513 1.5513 0.9567 0.9567 0.6912 0.6336 0.6336 0.1077
0.3734 0.2790 0.2790 0.3045 0.2451 0.2065 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68528216
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404612.84671538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.62756883
PAW double counting = 61584.29040686 -59960.06084961
entropy T*S EENTRO = -0.01107197
eigenvalues EBANDS = -2276.55045158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.25757400 eV
energy without entropy = -405.24650203 energy(sigma->0) = -405.25388335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14490
total energy-change (2. order) :-0.4607826E+01 (-0.2807219E+00)
number of electron 674.0000010 magnetization 23.6996382
augmentation part 200.0314383 magnetization 17.0120249
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.066234 electrons x Angstroem
Tr[quadrupol] -14323.333736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.535296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54280E+00 rms(broyden)= 0.54277E+00
rms(prec ) = 0.56948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
5.4406 2.0179 1.6509 1.6509 0.9632 0.9632 0.7236 0.6456 0.6456 0.4162
0.1077 0.2788 0.2788 0.3234 0.2451 0.2276 0.2050 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11691303
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404600.01910382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76966572
PAW double counting = 61554.34051607 -59930.91554086
entropy T*S EENTRO = -0.02723215
eigenvalues EBANDS = -2291.73887428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86539960 eV
energy without entropy = -409.83816744 energy(sigma->0) = -409.85632221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.2203395E+01 (-0.3915277E-01)
number of electron 674.0000010 magnetization 23.6603137
augmentation part 199.9972397 magnetization 18.5130108
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.082967 electrons x Angstroem
Tr[quadrupol] -14323.250130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -2.928293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55595E+00 rms(broyden)= 0.55594E+00
rms(prec ) = 0.56849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
5.3998 1.9911 1.6266 1.6266 0.9594 0.9594 0.7367 0.6382 0.6382 0.4319
0.1077 0.2788 0.2788 0.3238 0.2481 0.2409 0.2056 0.2017 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.72384345
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404589.60073963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69505880
PAW double counting = 61510.79962268 -59887.54034583
entropy T*S EENTRO = -0.02580587
eigenvalues EBANDS = -2301.72868466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06879438 eV
energy without entropy = -412.04298850 energy(sigma->0) = -412.06019242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.3745349E+00 (-0.1646234E-02)
number of electron 674.0000010 magnetization 23.0373801
augmentation part 199.9997199 magnetization 17.9076303
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.083269 electrons x Angstroem
Tr[quadrupol] -14323.221251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -2.938946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55459E+00 rms(broyden)= 0.55459E+00
rms(prec ) = 0.56700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
5.4287 2.0114 1.6231 1.6231 0.9583 0.9583 0.7419 0.6369 0.6369 0.4311
0.1077 0.2788 0.2788 0.3234 0.2481 0.2405 0.2055 0.2016 0.1095 0.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71318864
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404589.32100466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31737945
PAW double counting = 61509.99257484 -59886.74471200
entropy T*S EENTRO = -0.02578935
eigenvalues EBANDS = -2301.98322291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44332929 eV
energy without entropy = -412.41753994 energy(sigma->0) = -412.43473284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.1614666E+00 (-0.1662330E-02)
number of electron 674.0000010 magnetization 23.5268936
augmentation part 199.9970280 magnetization 18.7600090
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.074710 electrons x Angstroem
Tr[quadrupol] -14323.185730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -2.636850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56843E+00 rms(broyden)= 0.56843E+00
rms(prec ) = 0.58175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
5.4261 1.9384 1.6076 1.6076 1.0853 0.9495 0.9495 0.7545 0.6355 0.6355
0.4215 0.1077 0.3230 0.2789 0.2789 0.2813 0.2813 0.2485 0.2366 0.2052
0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01532436
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404586.28865544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17806371
PAW double counting = 61480.91190626 -59857.54685491
entropy T*S EENTRO = -0.02335952
eigenvalues EBANDS = -2305.45947704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60479589 eV
energy without entropy = -412.58143637 energy(sigma->0) = -412.59700938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.1849874E+00 (-0.5598302E-03)
number of electron 674.0000010 magnetization 26.9050233
augmentation part 200.0044779 magnetization 21.8276491
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.079848 electrons x Angstroem
Tr[quadrupol] -14323.200991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -2.818199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56070E+00 rms(broyden)= 0.56070E+00
rms(prec ) = 0.57472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
5.5167 2.5469 1.8890 1.5718 1.5718 0.9339 0.9339 0.8015 0.6181 0.6181
0.4131 0.3612 0.3612 0.1077 0.2789 0.2789 0.3226 0.2486 0.2390 0.2054
0.2016 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83395177
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404588.05558709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36432850
PAW double counting = 61496.77477180 -59873.43913710
entropy T*S EENTRO = -0.02569468
eigenvalues EBANDS = -2303.48069842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41980852 eV
energy without entropy = -412.39411384 energy(sigma->0) = -412.41124362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15339
total energy-change (2. order) : 0.1184118E+01 (-0.2166001E-01)
number of electron 674.0000010 magnetization 32.0157347
augmentation part 200.0639039 magnetization 24.6563751
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.093745 electrons x Angstroem
Tr[quadrupol] -14323.382229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -3.308676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47375E+00 rms(broyden)= 0.47374E+00
rms(prec ) = 0.49148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
5.6388 4.7027 2.0097 1.5723 1.5723 0.9529 0.9529 0.7758 0.5480 0.5480
0.5891 0.5891 0.1077 0.3892 0.3892 0.2789 0.2789 0.3117 0.2579 0.2405
0.2055 0.2015 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34340475
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404599.98891236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61907683
PAW double counting = 61583.05944817 -59959.72846170
entropy T*S EENTRO = -0.02253527
eigenvalues EBANDS = -2291.12596804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23569092 eV
energy without entropy = -411.21315565 energy(sigma->0) = -411.22817917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15900
total energy-change (2. order) : 0.9620640E+00 (-0.2256957E-01)
number of electron 674.0000010 magnetization 36.9010499
augmentation part 200.0588917 magnetization 27.3819786
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.109167 electrons x Angstroem
Tr[quadrupol] -14323.497568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -3.852978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54583E+00 rms(broyden)= 0.54581E+00
rms(prec ) = 0.57605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
6.1512 5.5199 2.0093 1.5967 1.5967 0.9645 0.9645 0.7423 0.5709 0.5709
0.6022 0.6022 0.1077 0.3806 0.3806 0.2790 0.2790 0.3113 0.2725 0.2433
0.2118 0.2048 0.1998 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79901140
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404610.21801784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03609876
PAW double counting = 61648.97850819 -60025.52300094
entropy T*S EENTRO = -0.00746390
eigenvalues EBANDS = -2280.94701932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27362696 eV
energy without entropy = -410.26616306 energy(sigma->0) = -410.27113900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15202
total energy-change (2. order) : 0.1709952E+01 (-0.1569453E-01)
number of electron 674.0000010 magnetization 22.2930276
augmentation part 200.0524843 magnetization 11.6125102
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.143956 electrons x Angstroem
Tr[quadrupol] -14323.575035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction -5.080850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72025E+00 rms(broyden)= 0.72025E+00
rms(prec ) = 0.74037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
7.5624 2.1926 1.7465 1.7465 1.5742 1.5742 0.9971 0.9971 0.7708 0.6304
0.6304 0.5681 0.5681 0.4355 0.4355 0.1077 0.2789 0.2789 0.3204 0.2950
0.2524 0.2388 0.2054 0.2013 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57088135
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404618.61724418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.00648603
PAW double counting = 61751.60563678 -60128.49652086
entropy T*S EENTRO = -0.00359506
eigenvalues EBANDS = -2271.23757534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.56367458 eV
energy without entropy = -408.56007952 energy(sigma->0) = -408.56247623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17602
total energy-change (2. order) :-0.3484326E+01 (-0.1908922E+00)
number of electron 674.0000010 magnetization 15.5842498
augmentation part 199.9746705 magnetization 10.1180581
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.061606 electrons x Angstroem
Tr[quadrupol] -14322.871579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -2.174357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58029E+00 rms(broyden)= 0.58025E+00
rms(prec ) = 0.61166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
10.5012 2.0748 2.0748 2.2215 1.6399 1.6399 1.0494 1.0494 0.7323 0.7323
0.6434 0.6434 0.5806 0.4289 0.4289 0.1077 0.2789 0.2789 0.3396 0.3119
0.2660 0.2603 0.2392 0.2054 0.2013 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47786983
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404573.15276416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21731388
PAW double counting = 61402.89836593 -59778.71544754
entropy T*S EENTRO = -0.02764168
eigenvalues EBANDS = -2320.35395340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04800044 eV
energy without entropy = -412.02035876 energy(sigma->0) = -412.03878655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16505
total energy-change (2. order) :-0.1227226E+01 (-0.3540068E-01)
number of electron 674.0000010 magnetization 7.8328993
augmentation part 199.9900248 magnetization 5.1077016
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.030275 electrons x Angstroem
Tr[quadrupol] -14322.068987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.887878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62224E+00 rms(broyden)= 0.62221E+00
rms(prec ) = 0.65309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
14.9929 2.0890 2.0890 2.1661 1.6953 1.6953 1.0920 1.0920 0.7695 0.7695
0.6413 0.6413 0.5872 0.4332 0.4332 0.1077 0.3802 0.2789 0.2789 0.3204
0.2869 0.2556 0.2389 0.2054 0.2013 0.1708 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76443295
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404534.97438775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79531985
PAW double counting = 61312.31018163 -59688.36927087
entropy T*S EENTRO = -0.00281213
eigenvalues EBANDS = -2359.40694714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27522677 eV
energy without entropy = -413.27241464 energy(sigma->0) = -413.27428939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16205
total energy-change (2. order) :-0.1106679E+01 (-0.3352466E-01)
number of electron 674.0000010 magnetization 5.7709287
augmentation part 200.0793178 magnetization 4.5849133
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.010647 electrons x Angstroem
Tr[quadrupol] -14321.123740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.280493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38761E+00 rms(broyden)= 0.38760E+00
rms(prec ) = 0.41994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
15.8797 2.1037 2.1037 2.1174 1.6767 1.6767 1.1160 1.1160 0.7274 0.7274
0.6554 0.6554 0.5998 0.4361 0.4361 0.3897 0.1077 0.2789 0.2789 0.3223
0.2844 0.2588 0.2385 0.2054 0.2014 0.2159 0.1712 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93282718
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404488.49622564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36911832
PAW double counting = 61271.04111331 -59647.80506135
entropy T*S EENTRO = 0.01452518
eigenvalues EBANDS = -2406.04645961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38190591 eV
energy without entropy = -414.39643109 energy(sigma->0) = -414.38674763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.5606867E+00 (-0.2820614E-02)
number of electron 674.0000010 magnetization 5.8023534
augmentation part 200.1117388 magnetization 4.8919773
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.018565 electrons x Angstroem
Tr[quadrupol] -14320.834847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.489079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30909E+00 rms(broyden)= 0.30909E+00
rms(prec ) = 0.34295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
15.8097 2.1528 2.1528 2.0858 1.6725 1.6725 1.1327 1.1327 0.6826 0.6826
0.6737 0.6737 0.5953 0.4150 0.4150 0.4255 0.4255 0.1077 0.3620 0.2789
0.2789 0.3209 0.2873 0.2551 0.2391 0.2054 0.2013 0.1709 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14140665
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404475.08632483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68436173
PAW double counting = 61292.78765833 -59669.97030664
entropy T*S EENTRO = 0.00979728
eigenvalues EBANDS = -2419.11744181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94259258 eV
energy without entropy = -414.95238986 energy(sigma->0) = -414.94585834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) :-0.1957452E+00 (-0.3808203E-03)
number of electron 674.0000010 magnetization 6.1888421
augmentation part 200.1181897 magnetization 5.2985553
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.015188 electrons x Angstroem
Tr[quadrupol] -14320.698653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.400109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27767E+00 rms(broyden)= 0.27767E+00
rms(prec ) = 0.30636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
16.9789 2.3174 2.3174 1.8677 1.8278 1.8278 1.1978 1.1978 0.8913 0.8913
0.7085 0.7085 0.6349 0.6349 0.5849 0.4436 0.4436 0.1077 0.3757 0.2789
0.2789 0.3222 0.2956 0.2759 0.2540 0.2392 0.2054 0.2013 0.1709 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05243960
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404470.69325560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44573649
PAW double counting = 61323.99665386 -59701.43334136
entropy T*S EENTRO = 0.00950272
eigenvalues EBANDS = -2423.12433017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13833777 eV
energy without entropy = -415.14784049 energy(sigma->0) = -415.14150534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14484
total energy-change (2. order) :-0.6815527E+00 (-0.4729080E-02)
number of electron 674.0000010 magnetization 5.3192082
augmentation part 200.1657145 magnetization 4.4426893
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.014645 electrons x Angstroem
Tr[quadrupol] -14319.968554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.298402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25071E+00 rms(broyden)= 0.25071E+00
rms(prec ) = 0.27082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
18.6225 2.2501 2.2501 2.0781 2.0781 1.6137 1.2332 1.2332 0.9747 0.9747
0.7143 0.7143 0.6232 0.6232 0.6014 0.4418 0.4418 0.4228 0.1077 0.2789
0.2789 0.3344 0.2997 0.2997 0.2540 0.2392 0.2054 0.2013 0.2145 0.1709
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95073393
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404446.37277979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57381154
PAW double counting = 61443.57284060 -59821.99345113
entropy T*S EENTRO = 0.01094694
eigenvalues EBANDS = -2446.17024928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81989049 eV
energy without entropy = -415.83083743 energy(sigma->0) = -415.82353947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13667
total energy-change (2. order) :-0.3560620E+00 (-0.3051875E-02)
number of electron 674.0000010 magnetization 4.0613194
augmentation part 200.2064072 magnetization 3.2944868
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.022660 electrons x Angstroem
Tr[quadrupol] -14319.338571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.258895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17934E+00 rms(broyden)= 0.17934E+00
rms(prec ) = 0.18958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
20.2283 2.1640 2.1640 2.2011 2.2011 1.5133 1.2812 1.2812 1.0503 1.0503
0.7745 0.7745 0.6049 0.6049 0.6439 0.5157 0.4409 0.4409 0.1077 0.3605
0.2789 0.2789 0.3109 0.3109 0.2749 0.2541 0.2391 0.2054 0.2013 0.1708
0.1766 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91121757
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404423.77505932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04068208
PAW double counting = 61487.08224661 -59865.97804191
entropy T*S EENTRO = 0.00846647
eigenvalues EBANDS = -2468.07372068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17595248 eV
energy without entropy = -416.18441895 energy(sigma->0) = -416.17877463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) :-0.2203305E+00 (-0.1279643E-02)
number of electron 674.0000010 magnetization 2.8768081
augmentation part 200.2244727 magnetization 2.3005263
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.030030 electrons x Angstroem
Tr[quadrupol] -14318.917441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -0.015290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12349E+00 rms(broyden)= 0.12349E+00
rms(prec ) = 0.13161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
21.1618 2.2650 2.2650 2.0326 2.0326 1.5503 1.4134 1.4134 1.0740 1.0740
0.8201 0.8201 0.6092 0.6092 0.6687 0.4399 0.4399 0.5048 0.4390 0.1077
0.2789 0.2789 0.3283 0.3283 0.2967 0.2614 0.2549 0.2393 0.2054 0.2013
0.1656 0.1707 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63702136
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404410.35468035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72833888
PAW double counting = 61479.63172209 -59858.53933972
entropy T*S EENTRO = 0.00516834
eigenvalues EBANDS = -2481.11277028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39628299 eV
energy without entropy = -416.40145133 energy(sigma->0) = -416.39800577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.1362048E+00 (-0.8981101E-03)
number of electron 674.0000010 magnetization 2.0610986
augmentation part 200.2302662 magnetization 1.6939944
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.064463 electrons x Angstroem
Tr[quadrupol] -14318.632023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 2.467509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98197E-01 rms(broyden)= 0.98196E-01
rms(prec ) = 0.11263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
21.8112 2.4163 2.4163 1.9218 1.9218 1.7493 1.4237 1.4237 1.0544 1.0544
0.8602 0.8602 0.6178 0.6178 0.6434 0.5988 0.5988 0.4435 0.4435 0.1077
0.3758 0.2789 0.2789 0.3350 0.3068 0.2894 0.2547 0.2547 0.2392 0.2054
0.2013 0.1658 0.1715 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11972505
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404396.80458154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54148953
PAW double counting = 61467.73472055 -59846.51628130
entropy T*S EENTRO = 0.00202265
eigenvalues EBANDS = -2497.21783945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53248781 eV
energy without entropy = -416.53451046 energy(sigma->0) = -416.53316203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) :-0.9693717E-01 (-0.1004184E-02)
number of electron 674.0000010 magnetization 1.2585390
augmentation part 200.2219032 magnetization 1.0539805
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.078940 electrons x Angstroem
Tr[quadrupol] -14318.138106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 4.199302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77134E-01 rms(broyden)= 0.77132E-01
rms(prec ) = 0.81235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
22.6922 2.5376 2.5376 1.9227 1.9227 2.0554 1.3472 1.3472 1.0081 1.0081
0.9294 0.9294 0.7473 0.7473 0.6253 0.6253 0.6219 0.4431 0.4431 0.4579
0.1077 0.2789 0.2789 0.3502 0.3138 0.3138 0.2818 0.2539 0.2392 0.2482
0.2054 0.2013 0.1657 0.1714 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85145735
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404381.87746940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42338716
PAW double counting = 61465.05826956 -59843.65832638
entropy T*S EENTRO = 0.00054924
eigenvalues EBANDS = -2514.03554921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62942498 eV
energy without entropy = -416.62997422 energy(sigma->0) = -416.62960806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) :-0.1363829E+00 (-0.9505687E-03)
number of electron 674.0000010 magnetization 0.7935462
augmentation part 200.2188990 magnetization 0.7528128
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.082400 electrons x Angstroem
Tr[quadrupol] -14317.668754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 4.875049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64388E-01 rms(broyden)= 0.64386E-01
rms(prec ) = 0.68928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
23.2249 2.5165 2.5165 2.4232 1.9382 1.9382 1.3089 1.3089 0.9947 0.9947
1.0568 1.0568 0.7985 0.7985 0.6177 0.6177 0.6405 0.5090 0.4425 0.4425
0.1077 0.3718 0.2789 0.2789 0.3177 0.3177 0.2972 0.2637 0.2553 0.2390
0.2407 0.2054 0.2013 0.1657 0.1703 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52718859
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404367.85997717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26927238
PAW double counting = 61456.45140990 -59834.88455493
entropy T*S EENTRO = -0.00015552
eigenvalues EBANDS = -2528.87724780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76580786 eV
energy without entropy = -416.76565233 energy(sigma->0) = -416.76575601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.7138158E-01 (-0.4913503E-03)
number of electron 674.0000010 magnetization 0.5328131
augmentation part 200.2194264 magnetization 0.5847478
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.082691 electrons x Angstroem
Tr[quadrupol] -14317.378823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 4.892294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63477E-01 rms(broyden)= 0.63476E-01
rms(prec ) = 0.68926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
23.3695 2.6793 2.5129 2.5129 1.9386 1.9386 1.3214 1.2634 1.2634 1.0379
1.0379 0.9830 0.8068 0.8068 0.6686 0.6163 0.6163 0.5254 0.4422 0.4422
0.4158 0.1077 0.2789 0.2789 0.3291 0.3291 0.3115 0.2810 0.2393 0.2543
0.2506 0.2054 0.2013 0.1947 0.1657 0.1714 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.54443119
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404359.22411140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18680312
PAW double counting = 61448.51664727 -59826.85388347
entropy T*S EENTRO = 0.00033484
eigenvalues EBANDS = -2537.61566769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83718944 eV
energy without entropy = -416.83752428 energy(sigma->0) = -416.83730105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.2541674E-01 (-0.3933477E-03)
number of electron 674.0000010 magnetization 0.4247416
augmentation part 200.2193542 magnetization 0.5218057
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.083252 electrons x Angstroem
Tr[quadrupol] -14317.133136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 4.925458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55437E-01 rms(broyden)= 0.55436E-01
rms(prec ) = 0.58807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
23.2660 3.1815 2.4945 2.4945 1.9373 1.9373 1.7400 1.2666 1.2666 1.0345
1.0345 0.8442 0.8442 0.8322 0.8322 0.6163 0.6163 0.5728 0.5728 0.4423
0.4423 0.1077 0.3671 0.2789 0.2789 0.3340 0.3163 0.2969 0.2747 0.2546
0.2391 0.2451 0.2054 0.2013 0.1657 0.1717 0.1697 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57759326
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404351.96714690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15059086
PAW double counting = 61445.95293165 -59824.24211845
entropy T*S EENTRO = 0.00062503
eigenvalues EBANDS = -2544.94333832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86260618 eV
energy without entropy = -416.86323120 energy(sigma->0) = -416.86281452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.6569781E-01 (-0.5360866E-03)
number of electron 674.0000010 magnetization 0.1321393
augmentation part 200.2120480 magnetization 0.2210015
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.080181 electrons x Angstroem
Tr[quadrupol] -14316.816293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 4.504576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51905E-01 rms(broyden)= 0.51904E-01
rms(prec ) = 0.54736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
23.3460 4.0746 2.3139 2.3139 1.9438 1.9438 1.8957 1.3339 1.3339 0.9914
0.9914 0.8842 0.8842 0.9004 0.9004 0.6160 0.6160 0.6246 0.5665 0.4421
0.4421 0.4119 0.1077 0.3643 0.2789 0.2789 0.3301 0.3009 0.3009 0.2699
0.2543 0.2393 0.2439 0.2054 0.2013 0.1715 0.1705 0.1657 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.15672557
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404343.74959245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07890422
PAW double counting = 61444.37999088 -59822.63520746
entropy T*S EENTRO = 0.00055268
eigenvalues EBANDS = -2552.76793413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92830399 eV
energy without entropy = -416.92885667 energy(sigma->0) = -416.92848822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.4691968E-01 (-0.4959838E-03)
number of electron 674.0000010 magnetization -0.2285348
augmentation part 200.2072245 magnetization -0.1156642
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.076981 electrons x Angstroem
Tr[quadrupol] -14316.562929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 4.095124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39869E-01 rms(broyden)= 0.39868E-01
rms(prec ) = 0.41784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
23.6562 4.9830 2.4738 2.4738 1.9368 1.9368 1.9692 1.3341 1.3341 0.9844
0.9844 1.0290 1.0290 0.8685 0.8685 0.6157 0.6157 0.6635 0.5650 0.5650
0.4421 0.4421 0.1077 0.3791 0.2789 0.2789 0.3359 0.3124 0.3124 0.2824
0.2054 0.2013 0.2589 0.2548 0.2391 0.2428 0.1715 0.1705 0.1657 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74728811
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404336.72239063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01929718
PAW double counting = 61436.09889636 -59814.33269725
entropy T*S EENTRO = 0.00053198
eigenvalues EBANDS = -2559.39440611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97522367 eV
energy without entropy = -416.97575565 energy(sigma->0) = -416.97540099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12078
total energy-change (2. order) :-0.2942986E-01 (-0.8292796E-03)
number of electron 674.0000010 magnetization -0.2633106
augmentation part 200.2151699 magnetization -0.1077414
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.066177 electrons x Angstroem
Tr[quadrupol] -14316.268480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 3.322907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39627E-01 rms(broyden)= 0.39626E-01
rms(prec ) = 0.42245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
23.7540 5.9050 2.6119 2.6119 1.9335 1.9335 2.0471 1.3031 1.3031 1.1763
1.1763 0.9681 0.9681 0.8375 0.8375 0.6151 0.6151 0.6272 0.6272 0.6279
0.4422 0.4422 0.4943 0.1077 0.3784 0.2789 0.2789 0.3299 0.3179 0.3055
0.2794 0.2054 0.2013 0.2543 0.2543 0.2392 0.2420 0.1715 0.1705 0.1657
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97511693
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404327.85442633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96469678
PAW double counting = 61430.22534227 -59808.49378732
entropy T*S EENTRO = 0.00072154
eigenvalues EBANDS = -2567.43057409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00465352 eV
energy without entropy = -417.00537506 energy(sigma->0) = -417.00489404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.6072636E-01 (-0.4901487E-03)
number of electron 674.0000010 magnetization -0.0901266
augmentation part 200.2169193 magnetization 0.0508588
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.050579 electrons x Angstroem
Tr[quadrupol] -14316.094704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 2.237905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33491E-01 rms(broyden)= 0.33491E-01
rms(prec ) = 0.36980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
23.8019 8.3131 2.4504 2.4504 2.3779 1.9343 1.9343 1.4472 1.4472 1.2949
1.2949 0.9895 0.9895 0.8369 0.8369 0.7221 0.7221 0.6175 0.6175 0.6260
0.5337 0.4422 0.4422 0.1077 0.3840 0.2789 0.2789 0.3408 0.3266 0.3042
0.3042 0.2759 0.2054 0.2013 0.2541 0.2512 0.2392 0.2410 0.1715 0.1705
0.1657 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89016758
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404323.72519724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90576283
PAW double counting = 61431.15688798 -59809.42718015
entropy T*S EENTRO = 0.00076106
eigenvalues EBANDS = -2570.47483863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06537988 eV
energy without entropy = -417.06614094 energy(sigma->0) = -417.06563357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12226
total energy-change (2. order) :-0.1262575E+00 (-0.6682614E-03)
number of electron 674.0000010 magnetization -0.0877958
augmentation part 200.2119492 magnetization -0.0154456
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.034584 electrons x Angstroem
Tr[quadrupol] -14315.981989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.426988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25863E-01 rms(broyden)= 0.25862E-01
rms(prec ) = 0.27521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
23.9709 9.0271 2.4883 2.4883 2.3572 1.9318 1.9318 1.5304 1.5304 1.2840
1.2840 0.9952 0.9952 0.8415 0.8415 0.7188 0.7188 0.6173 0.6173 0.6417
0.4421 0.4421 0.5114 0.4456 0.1077 0.3800 0.2789 0.2789 0.3534 0.3100
0.3100 0.3021 0.2727 0.2054 0.2013 0.2545 0.2496 0.2392 0.2405 0.1715
0.1705 0.1657 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07929087
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404322.02397722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80334088
PAW double counting = 61435.65225768 -59813.89557495
entropy T*S EENTRO = 0.00066640
eigenvalues EBANDS = -2571.41589775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19163740 eV
energy without entropy = -417.19230380 energy(sigma->0) = -417.19185953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.4742396E-01 (-0.9899955E-04)
number of electron 674.0000010 magnetization -0.0997205
augmentation part 200.2116115 magnetization -0.0452302
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.029292 electrons x Angstroem
Tr[quadrupol] -14315.961072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.121230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19953E-01 rms(broyden)= 0.19953E-01
rms(prec ) = 0.20939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
24.0915 9.5798 2.7222 2.7222 1.9321 1.9321 2.1678 1.5775 1.5775 1.2840
1.2840 0.9809 0.9809 0.8466 0.8466 0.7508 0.7508 0.6914 0.6161 0.6161
0.5763 0.5763 0.4422 0.4422 0.4607 0.1077 0.3732 0.2789 0.2789 0.3371
0.3143 0.3075 0.2939 0.2728 0.2054 0.2013 0.2542 0.2494 0.2392 0.2404
0.1715 0.1705 0.1657 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77354311
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404321.62994717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75596551
PAW double counting = 61437.36602863 -59815.62592394
entropy T*S EENTRO = 0.00054335
eigenvalues EBANDS = -2571.48752754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23906136 eV
energy without entropy = -417.23960471 energy(sigma->0) = -417.23924247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.3764018E-01 (-0.7553117E-04)
number of electron 674.0000010 magnetization 0.0585476
augmentation part 200.2150914 magnetization 0.1008767
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.023838 electrons x Angstroem
Tr[quadrupol] -14315.964294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.841355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13163E-01 rms(broyden)= 0.13162E-01
rms(prec ) = 0.13669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
24.0743 10.4962 1.8894 1.8894 2.4165 2.2519 2.2519 1.4954 1.4954 0.8898
0.8898 0.8049 0.8049 0.7295 0.7295 0.6506 0.6506 0.4285 0.4285 0.5114
0.3907 0.3907 0.3633 0.1462 0.3490 0.3189 0.3189 0.3147 0.1748 0.1660
0.1671 0.1710 0.2013 0.2069 0.2888 0.2691 0.2558 0.2375 0.2404 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49367570
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404321.56521888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71041356
PAW double counting = 61439.34903747 -59817.65513869
entropy T*S EENTRO = 0.00046556
eigenvalues EBANDS = -2571.21819294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27670154 eV
energy without entropy = -417.27716709 energy(sigma->0) = -417.27685672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.3777979E-01 (-0.7156747E-04)
number of electron 674.0000010 magnetization 0.1268004
augmentation part 200.2165562 magnetization 0.1265823
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.015681 electrons x Angstroem
Tr[quadrupol] -14315.978107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.553459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87469E-02 rms(broyden)= 0.87464E-02
rms(prec ) = 0.97065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
23.8933 11.0755 2.7168 2.7168 1.8988 1.8988 1.7913 1.5373 1.5373 0.9635
0.9635 0.7824 0.7824 0.7955 0.7955 0.6919 0.6919 0.4266 0.4266 0.5165
0.4632 0.3791 0.3791 0.3591 0.1459 0.3405 0.3146 0.3146 0.3073 0.1752
0.1660 0.1671 0.1711 0.2014 0.2070 0.2801 0.2676 0.2379 0.2404 0.2486
0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20578905
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404322.33244396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67578837
PAW double counting = 61443.31069805 -59821.64485962
entropy T*S EENTRO = 0.00040063
eigenvalues EBANDS = -2570.13811053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31448132 eV
energy without entropy = -417.31488195 energy(sigma->0) = -417.31461486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.2055672E-01 (-0.2742514E-04)
number of electron 674.0000010 magnetization 0.0833661
augmentation part 200.2176942 magnetization 0.0641965
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.009780 electrons x Angstroem
Tr[quadrupol] -14315.982915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.316011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85155E-02 rms(broyden)= 0.85153E-02
rms(prec ) = 0.97436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
23.9321 11.4531 2.9181 2.9181 1.8977 1.8977 2.0296 1.5310 1.5310 1.0414
1.0414 0.8086 0.8086 0.7438 0.7438 0.7541 0.7541 0.4292 0.4292 0.5466
0.5207 0.3754 0.3754 0.3612 0.3612 0.1500 0.3185 0.3147 0.3147 0.1749
0.1660 0.1671 0.1710 0.2011 0.2069 0.2897 0.2732 0.2628 0.2385 0.2404
0.2491 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96834585
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404322.76569297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65843634
PAW double counting = 61444.84296518 -59823.18076842
entropy T*S EENTRO = 0.00044320
eigenvalues EBANDS = -2569.46702392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33503804 eV
energy without entropy = -417.33548124 energy(sigma->0) = -417.33518577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9671
total energy-change (2. order) :-0.1323362E-01 (-0.1526963E-04)
number of electron 674.0000010 magnetization 0.0215866
augmentation part 200.2195041 magnetization 0.0062211
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.006134 electrons x Angstroem
Tr[quadrupol] -14315.986197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.179901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49406E-02 rms(broyden)= 0.49404E-02
rms(prec ) = 0.56632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
24.0143 11.6740 3.0279 3.0279 1.9141 1.9141 2.1739 1.5244 1.5244 1.1594
1.1594 0.8173 0.8173 0.8068 0.8068 0.7196 0.7196 0.6145 0.4305 0.4305
0.5301 0.4469 0.3859 0.3543 0.3543 0.1537 0.3454 0.1660 0.1671 0.1741
0.1711 0.2008 0.2063 0.3210 0.3111 0.3111 0.2922 0.2704 0.2389 0.2400
0.2553 0.2479 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83223801
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404322.91020419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64451342
PAW double counting = 61444.40191575 -59822.74154959
entropy T*S EENTRO = 0.00046149
eigenvalues EBANDS = -2569.18390324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34827166 eV
energy without entropy = -417.34873315 energy(sigma->0) = -417.34842549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8903
total energy-change (2. order) :-0.5017037E-02 (-0.7492548E-05)
number of electron 674.0000010 magnetization 0.0117786
augmentation part 200.2207263 magnetization 0.0066803
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.003818 electrons x Angstroem
Tr[quadrupol] -14315.987103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.100570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27570E-02 rms(broyden)= 0.27568E-02
rms(prec ) = 0.30699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
24.0199 11.8144 3.0877 3.0877 1.9097 1.9097 1.8925 1.8925 1.4977 1.4977
1.0698 0.8187 0.8187 0.7351 0.7351 0.7863 0.7863 0.6987 0.4292 0.4292
0.5409 0.4720 0.3953 0.1533 0.3554 0.3554 0.3616 0.3315 0.3315 0.3216
0.1660 0.1671 0.1741 0.1710 0.2007 0.2060 0.3011 0.2857 0.2701 0.2554
0.2490 0.2456 0.2394 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75290739
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404323.00474076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63796719
PAW double counting = 61443.96431234 -59822.30607068
entropy T*S EENTRO = 0.00050521
eigenvalues EBANDS = -2569.00642609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35328870 eV
energy without entropy = -417.35379391 energy(sigma->0) = -417.35345710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7664
total energy-change (2. order) :-0.1913020E-02 (-0.2518805E-05)
number of electron 674.0000010 magnetization 0.0093356
augmentation part 200.2207004 magnetization 0.0064906
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.001984 electrons x Angstroem
Tr[quadrupol] -14315.991650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.046340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18701E-02 rms(broyden)= 0.18698E-02
rms(prec ) = 0.21368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
17.6082 11.5432 2.6631 2.6631 2.3963 1.8291 1.5479 1.5479 1.1095 1.1095
0.8492 0.8492 0.7543 0.7543 0.5834 0.5834 0.5489 0.5161 0.5161 0.4490
0.3992 0.3636 0.3347 0.1659 0.1669 0.1719 0.1713 0.3157 0.2669 0.2669
0.2002 0.2266 0.2266 0.2966 0.2931 0.2753 0.2533 0.2533 0.2404 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69867717
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404323.32481899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63668954
PAW double counting = 61444.72227387 -59823.06850862
entropy T*S EENTRO = 0.00048876
eigenvalues EBANDS = -2568.62826014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35520172 eV
energy without entropy = -417.35569048 energy(sigma->0) = -417.35536464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.6574942E-03 (-0.1212973E-05)
number of electron 674.0000010 magnetization 0.0042611
augmentation part 200.2200015 magnetization 0.0024566
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.000984 electrons x Angstroem
Tr[quadrupol] -14315.995385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.017111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17617E-02 rms(broyden)= 0.17614E-02
rms(prec ) = 0.19884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
17.9145 11.7238 3.1277 2.3834 2.2704 2.2704 1.4283 1.4283 1.1798 1.1798
0.9482 0.9482 0.7612 0.7612 0.5872 0.5872 0.5795 0.5071 0.5071 0.4374
0.4374 0.3796 0.1659 0.1669 0.1719 0.1713 0.3432 0.3328 0.2002 0.2243
0.2243 0.2676 0.2676 0.3128 0.2935 0.2935 0.2404 0.2455 0.2526 0.2526
0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66944919
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404323.62464064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63876928
PAW double counting = 61444.67091812 -59823.01119825
entropy T*S EENTRO = 0.00050308
eigenvalues EBANDS = -2568.30791669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35585921 eV
energy without entropy = -417.35636229 energy(sigma->0) = -417.35602691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7007
total energy-change (2. order) :-0.9044544E-03 (-0.1366418E-05)
number of electron 674.0000010 magnetization -0.0052434
augmentation part 200.2196878 magnetization -0.0061011
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.002096 electrons x Angstroem
Tr[quadrupol] -14315.995055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.117755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25630E-02 rms(broyden)= 0.25627E-02
rms(prec ) = 0.34451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
18.5212 11.7366 3.1394 2.4189 2.3083 2.1161 1.5685 1.5685 1.0962 1.0962
1.2468 0.9358 0.7765 0.7765 0.6721 0.5962 0.5962 0.4976 0.4976 0.4716
0.4716 0.3955 0.1385 0.3707 0.3028 0.3028 0.1658 0.1670 0.1712 0.1712
0.2017 0.3320 0.3201 0.2249 0.3080 0.2859 0.2859 0.2670 0.2603 0.2491
0.2409 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53458222
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404323.94810429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63907146
PAW double counting = 61444.91335968 -59823.25545720
entropy T*S EENTRO = 0.00048366
eigenvalues EBANDS = -2567.84895590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35676367 eV
energy without entropy = -417.35724733 energy(sigma->0) = -417.35692489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.3777981E-03 (-0.4570018E-06)
number of electron 674.0000010 magnetization 0.0004912
augmentation part 200.2195771 magnetization 0.0014214
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.003859 electrons x Angstroem
Tr[quadrupol] -14315.991821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.297409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21718E-02 rms(broyden)= 0.21716E-02
rms(prec ) = 0.29252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
18.5136 11.8074 3.2033 2.4125 2.4125 2.1807 1.5029 1.5029 1.1064 1.1064
1.1946 1.1946 0.7931 0.7931 0.7438 0.6167 0.6167 0.4954 0.4954 0.5237
0.4376 0.4376 0.1385 0.3695 0.3695 0.3115 0.3115 0.1999 0.1892 0.1717
0.1654 0.1667 0.1671 0.3353 0.3197 0.3076 0.2822 0.2750 0.2408 0.2423
0.2491 0.2598 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35492828
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.06709938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63901338
PAW double counting = 61444.65356733 -59822.99574751
entropy T*S EENTRO = 0.00048699
eigenvalues EBANDS = -2567.55054724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35714146 eV
energy without entropy = -417.35762845 energy(sigma->0) = -417.35730379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4780
total energy-change (2. order) :-0.1813547E-03 (-0.2172990E-06)
number of electron 674.0000010 magnetization -0.0012558
augmentation part 200.2194953 magnetization -0.0014217
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.004469 electrons x Angstroem
Tr[quadrupol] -14315.991099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.384370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13026E-02 rms(broyden)= 0.13023E-02
rms(prec ) = 0.16084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
20.6020 11.8203 3.5600 2.3646 2.3646 2.3035 1.5960 1.4704 1.4704 1.1424
1.1424 1.1251 0.9202 0.7965 0.7965 0.5626 0.5626 0.6038 0.6038 0.5596
0.5228 0.0849 0.4219 0.3816 0.3731 0.3224 0.3224 0.3346 0.1859 0.2003
0.1716 0.1655 0.1668 0.1669 0.3206 0.3009 0.2891 0.2740 0.2740 0.2651
0.2569 0.2396 0.2415 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26796708
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.14711678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63930844
PAW double counting = 61444.67911138 -59823.02119882
entropy T*S EENTRO = 0.00048996
eigenvalues EBANDS = -2567.38414077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35732282 eV
energy without entropy = -417.35781278 energy(sigma->0) = -417.35748614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6567
total energy-change (2. order) :-0.2589065E-03 (-0.5423233E-06)
number of electron 674.0000010 magnetization -0.0099919
augmentation part 200.2193500 magnetization -0.0093993
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.004369 electrons x Angstroem
Tr[quadrupol] -14315.995203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.388839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19347E-02 rms(broyden)= 0.19343E-02
rms(prec ) = 0.26932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
13.1553 10.7810 2.9455 2.4089 2.4089 1.3209 1.3209 1.7313 1.6364 1.1553
1.1553 0.7316 0.7316 0.8318 0.6124 0.6124 0.6110 0.0164 0.5116 0.4714
0.4714 0.3752 0.3752 0.3540 0.3540 0.1916 0.1657 0.1668 0.1696 0.1711
0.3196 0.3050 0.2792 0.2792 0.2856 0.2721 0.2363 0.2417 0.2493 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26349838
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.37802041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63998582
PAW double counting = 61444.40847476 -59822.75053518
entropy T*S EENTRO = 0.00049991
eigenvalues EBANDS = -2567.14974171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35758173 eV
energy without entropy = -417.35808164 energy(sigma->0) = -417.35774836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.4498926E-04 (-0.6682027E-07)
number of electron 674.0000010 magnetization -0.0140343
augmentation part 200.2193832 magnetization -0.0112211
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.004649 electrons x Angstroem
Tr[quadrupol] -14315.992416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.427649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12100E-02 rms(broyden)= 0.12096E-02
rms(prec ) = 0.15085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
13.1584 10.8364 2.9125 2.5201 2.5201 1.7210 1.7210 1.3239 1.3239 1.1282
1.1282 0.9184 0.7873 0.7873 0.6358 0.6358 0.6161 0.0269 0.5081 0.5081
0.4938 0.4083 0.4083 0.3754 0.3754 0.1919 0.1656 0.1668 0.1700 0.1711
0.3375 0.2776 0.2776 0.3185 0.2955 0.2846 0.2718 0.2384 0.2417 0.2490
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22468783
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.35545643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63970845
PAW double counting = 61444.23113666 -59822.57312316
entropy T*S EENTRO = 0.00049615
eigenvalues EBANDS = -2567.13333290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35762671 eV
energy without entropy = -417.35812287 energy(sigma->0) = -417.35779210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4639
total energy-change (2. order) :-0.1045480E-03 (-0.7275026E-07)
number of electron 674.0000010 magnetization -0.0107754
augmentation part 200.2193189 magnetization -0.0067855
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.004746 electrons x Angstroem
Tr[quadrupol] -14315.989702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.436563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93645E-03 rms(broyden)= 0.93597E-03
rms(prec ) = 0.10343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
13.2016 10.9439 3.0496 2.6699 2.6699 1.3618 1.3618 1.7831 1.6834 1.4091
1.1704 0.9688 0.7991 0.7991 0.7541 0.6363 0.5433 0.5433 0.5718 0.0280
0.5041 0.4638 0.4024 0.3733 0.3733 0.1655 0.1668 0.1700 0.1711 0.1935
0.3447 0.2691 0.2691 0.3186 0.3016 0.3016 0.2852 0.2724 0.2362 0.2418
0.2464 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21577407
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.37559262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63965194
PAW double counting = 61444.03458777 -59822.37602570
entropy T*S EENTRO = 0.00049423
eigenvalues EBANDS = -2567.10487763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35773126 eV
energy without entropy = -417.35822549 energy(sigma->0) = -417.35789600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.6894576E-04 (-0.5243099E-07)
number of electron 674.0000010 magnetization -0.0071036
augmentation part 200.2192138 magnetization -0.0037815
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.004908 electrons x Angstroem
Tr[quadrupol] -14315.987981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.451415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63154E-03 rms(broyden)= 0.63084E-03
rms(prec ) = 0.67505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
13.1325 10.9586 3.4059 2.6477 2.6477 1.9014 1.4166 1.4166 1.5530 1.4507
1.1746 1.0170 0.7858 0.7858 0.7533 0.6526 0.5526 0.5526 0.0256 0.5435
0.5169 0.4540 0.4540 0.3946 0.3714 0.3714 0.1883 0.1657 0.1670 0.1699
0.1709 0.2714 0.2714 0.3302 0.3190 0.2907 0.2907 0.2856 0.2704 0.2390
0.2418 0.2451 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20092192
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.44016039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63990867
PAW double counting = 61443.97190839 -59822.31302806
entropy T*S EENTRO = 0.00049168
eigenvalues EBANDS = -2567.02609911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35780021 eV
energy without entropy = -417.35829189 energy(sigma->0) = -417.35796410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2918
total energy-change (2. order) :-0.2481346E-04 (-0.2955374E-07)
number of electron 674.0000010 magnetization -0.0049531
augmentation part 200.2191600 magnetization -0.0025558
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.004890 electrons x Angstroem
Tr[quadrupol] -14315.987886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.435245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48927E-03 rms(broyden)= 0.48836E-03
rms(prec ) = 0.59254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
13.1321 10.9530 3.7840 2.6120 2.6120 1.9923 1.4134 1.4134 1.5345 1.5345
1.1459 1.1459 0.8251 0.8251 0.0252 0.7503 0.6591 0.6591 0.6821 0.5497
0.5497 0.5170 0.5170 0.4174 0.3712 0.3712 0.1657 0.1669 0.1705 0.1709
0.1878 0.3395 0.3395 0.3001 0.3001 0.3182 0.2225 0.2865 0.2801 0.2725
0.2571 0.2486 0.2418 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21709229
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.48825066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64015964
PAW double counting = 61443.97058389 -59822.31164134
entropy T*S EENTRO = 0.00049207
eigenvalues EBANDS = -2566.99451760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35782502 eV
energy without entropy = -417.35831709 energy(sigma->0) = -417.35798904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.2569486E-04 (-0.3157317E-07)
number of electron 674.0000010 magnetization -0.0052858
augmentation part 200.2191148 magnetization -0.0035050
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.004968 electrons x Angstroem
Tr[quadrupol] -14315.986271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.427306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34604E-03 rms(broyden)= 0.34475E-03
rms(prec ) = 0.36780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
12.3478 4.8041 3.6208 2.4476 2.1966 1.5605 1.3839 1.2779 1.1448 1.1448
0.8843 0.8843 0.7976 0.7414 0.7414 0.6883 0.0131 0.5764 0.5328 0.5328
0.4667 0.4667 0.4137 0.4137 0.3736 0.1900 0.1801 0.1714 0.1655 0.1670
0.3357 0.3130 0.3032 0.3032 0.2818 0.2710 0.2499 0.2397 0.2434 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22503075
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.52092067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64032346
PAW double counting = 61443.93080568 -59822.27182134
entropy T*S EENTRO = 0.00048918
eigenvalues EBANDS = -2566.97001446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35785072 eV
energy without entropy = -417.35833990 energy(sigma->0) = -417.35801378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.2812308E-04 (-0.1385085E-07)
number of electron 674.0000010 magnetization -0.0026528
augmentation part 200.2191311 magnetization -0.0010029
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.004881 electrons x Angstroem
Tr[quadrupol] -14315.984953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.405314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33958E-03 rms(broyden)= 0.33827E-03
rms(prec ) = 0.36274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
12.3387 4.8034 3.8753 2.4706 2.1751 1.5503 1.2508 1.2508 1.2368 1.2368
0.8980 0.8980 0.7900 0.7900 0.8016 0.0133 0.6856 0.5962 0.5107 0.5107
0.4910 0.4910 0.4246 0.4246 0.1714 0.1653 0.1670 0.1811 0.1892 0.3776
0.3638 0.3298 0.3088 0.3088 0.2920 0.2817 0.2710 0.2378 0.2498 0.2434
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24702272
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.53174824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64031808
PAW double counting = 61443.86409577 -59822.20517947
entropy T*S EENTRO = 0.00048878
eigenvalues EBANDS = -2566.98113316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35787884 eV
energy without entropy = -417.35836761 energy(sigma->0) = -417.35804176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.2399219E-04 (-0.3552399E-07)
number of electron 674.0000010 magnetization -0.0000399
augmentation part 200.2190975 magnetization 0.0009491
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.004848 electrons x Angstroem
Tr[quadrupol] -14315.984019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.388106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20185E-03 rms(broyden)= 0.19966E-03
rms(prec ) = 0.21491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
12.3312 4.9248 4.1748 2.5015 2.1105 1.5660 1.5175 1.5175 1.1783 1.1053
0.9175 0.9175 0.8879 0.8879 0.8336 0.0187 0.6813 0.6813 0.5274 0.5274
0.5189 0.4709 0.4709 0.4176 0.4176 0.3728 0.1850 0.1813 0.1714 0.1654
0.1670 0.3435 0.3252 0.3097 0.3097 0.2830 0.2746 0.2705 0.2379 0.2499
0.2434 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26423126
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.55610717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64044334
PAW double counting = 61443.88560863 -59822.22679417
entropy T*S EENTRO = 0.00048949
eigenvalues EBANDS = -2566.97403092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35790283 eV
energy without entropy = -417.35839233 energy(sigma->0) = -417.35806600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3521
total energy-change (2. order) :-0.3931784E-04 (-0.5069757E-07)
number of electron 674.0000010 magnetization 0.0000384
augmentation part 200.2190849 magnetization 0.0003692
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.003639 electrons x Angstroem
Tr[quadrupol] -14315.992186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.106730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10238E-02 rms(broyden)= 0.10234E-02
rms(prec ) = 0.15016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
12.3754 4.9355 4.1808 2.6492 2.1102 1.7807 1.7807 1.5909 1.2320 0.9031
0.9031 0.9380 0.9380 0.9068 0.9068 0.7592 0.6779 0.0144 0.5966 0.5318
0.5318 0.4796 0.4796 0.4326 0.4008 0.3754 0.3754 0.1847 0.1814 0.1714
0.1654 0.1670 0.3376 0.3195 0.3113 0.3033 0.2695 0.2786 0.2786 0.2355
0.2494 0.2429 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54560769
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.57765292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64052909
PAW double counting = 61443.91586098 -59822.25728284
entropy T*S EENTRO = 0.00049401
eigenvalues EBANDS = -2567.23375485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35794215 eV
energy without entropy = -417.35843616 energy(sigma->0) = -417.35810682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2311
total energy-change (2. order) :-0.3065218E-04 (-0.3253323E-08)
number of electron 674.0000010 magnetization -0.0005307
augmentation part 200.2190877 magnetization -0.0002967
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.003463 electrons x Angstroem
Tr[quadrupol] -14315.995494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67285E-03 rms(broyden)= 0.67220E-03
rms(prec ) = 0.98975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
12.3525 4.7917 4.1498 2.9118 2.2465 2.0767 1.6533 1.5335 1.2404 0.9383
0.9383 1.0748 0.9311 0.9311 0.8466 0.8466 0.0150 0.6752 0.6258 0.5728
0.5254 0.5254 0.4764 0.4764 0.4238 0.4238 0.3694 0.3694 0.1849 0.1806
0.1714 0.1655 0.1670 0.2147 0.3336 0.3178 0.3135 0.3031 0.2814 0.2730
0.2690 0.2493 0.2423 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64376750
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.57073653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64046382
PAW double counting = 61443.92823647 -59822.26971661
entropy T*S EENTRO = 0.00049276
eigenvalues EBANDS = -2567.33873691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35797280 eV
energy without entropy = -417.35846556 energy(sigma->0) = -417.35813706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.2690583E-04 (-0.6483006E-08)
number of electron 674.0000010 magnetization 0.0004300
augmentation part 200.2190828 magnetization 0.0007677
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.003724 electrons x Angstroem
Tr[quadrupol] -14315.996504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.024115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10055E-03 rms(broyden)= 0.95911E-04
rms(prec ) = 0.11042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
11.2936 5.9996 4.1445 2.9173 2.0994 1.8881 1.5562 1.4061 1.4061 1.1072
0.8907 0.8907 0.0061 0.7221 0.7221 0.6754 0.5824 0.5824 0.6222 0.5517
0.4147 0.4147 0.4480 0.4070 0.1659 0.1670 0.1720 0.1803 0.1991 0.3591
0.3402 0.3298 0.3053 0.2887 0.2756 0.2695 0.2570 0.2496 0.2412 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67645236
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.55956087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64037545
PAW double counting = 61443.94001916 -59822.28152567
entropy T*S EENTRO = 0.00048917
eigenvalues EBANDS = -2567.38250600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35799971 eV
energy without entropy = -417.35848888 energy(sigma->0) = -417.35816277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2909
total energy-change (2. order) :-0.3762547E-04 (-0.2164519E-07)
number of electron 674.0000010 magnetization 0.0005778
augmentation part 200.2190806 magnetization 0.0006416
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.004101 electrons x Angstroem
Tr[quadrupol] -14315.996697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.051036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33702E-03 rms(broyden)= 0.33569E-03
rms(prec ) = 0.49715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
11.3164 6.3595 4.3287 2.9202 2.1170 1.8913 1.5723 1.4459 1.4459 1.1089
0.8877 0.8877 0.0064 0.7874 0.6996 0.6693 0.6693 0.5812 0.5812 0.5879
0.4552 0.4094 0.4094 0.4083 0.4083 0.1660 0.1669 0.1720 0.1798 0.1905
0.3599 0.3451 0.3318 0.3048 0.2878 0.2762 0.2691 0.2579 0.2496 0.2405
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70337304
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.55926833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64034315
PAW double counting = 61443.95313201 -59822.29460448
entropy T*S EENTRO = 0.00048729
eigenvalues EBANDS = -2567.40975671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35803733 eV
energy without entropy = -417.35852462 energy(sigma->0) = -417.35819976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2395
total energy-change (2. order) :-0.1497060E-04 (-0.8094932E-08)
number of electron 674.0000010 magnetization 0.0002686
augmentation part 200.2190776 magnetization 0.0002859
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.004257 electrons x Angstroem
Tr[quadrupol] -14315.996336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.052976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36120E-03 rms(broyden)= 0.35998E-03
rms(prec ) = 0.53561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
11.3370 6.5171 4.5756 2.9537 2.1092 1.7852 1.7852 1.4866 1.4866 1.0828
1.0828 0.8905 0.8905 0.0069 0.7507 0.6681 0.6681 0.5875 0.5875 0.6138
0.5934 0.3917 0.3917 0.4321 0.4168 0.3713 0.1660 0.1670 0.1719 0.1811
0.1907 0.3514 0.3341 0.3074 0.2879 0.2406 0.2421 0.2495 0.2550 0.2691
0.2770 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70531363
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.56392714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64035751
PAW double counting = 61443.95397169 -59822.29542228
entropy T*S EENTRO = 0.00048701
eigenvalues EBANDS = -2567.40708941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35805230 eV
energy without entropy = -417.35853931 energy(sigma->0) = -417.35821464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2521
total energy-change (2. order) :-0.2019996E-04 (-0.1014503E-07)
number of electron 674.0000010 magnetization -0.0001219
augmentation part 200.2190807 magnetization -0.0000891
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.004410 electrons x Angstroem
Tr[quadrupol] -14315.995046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.041719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26727E-03 rms(broyden)= 0.26562E-03
rms(prec ) = 0.39495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
11.3370 6.6702 4.6967 3.1344 2.2351 1.8643 1.8643 1.5263 1.5263 1.1484
1.1484 0.8964 0.8964 0.8044 0.0044 0.6666 0.6666 0.6886 0.6124 0.5188
0.5188 0.4356 0.4356 0.4369 0.4369 0.3894 0.1658 0.1670 0.1718 0.1821
0.1855 0.3626 0.3437 0.3268 0.3156 0.3025 0.2864 0.2752 0.2687 0.2534
0.2496 0.2405 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69405569
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.56655637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64036012
PAW double counting = 61443.94930303 -59822.29075837
entropy T*S EENTRO = 0.00048771
eigenvalues EBANDS = -2567.39322100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35807250 eV
energy without entropy = -417.35856021 energy(sigma->0) = -417.35823507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.1893989E-04 (-0.1388671E-07)
number of electron 674.0000010 magnetization -0.0000120
augmentation part 200.2190814 magnetization 0.0000625
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.004545 electrons x Angstroem
Tr[quadrupol] -14315.993714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.029436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23842E-03 rms(broyden)= 0.23656E-03
rms(prec ) = 0.35004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
11.3342 7.1985 4.9095 3.3878 2.3496 1.8238 1.8238 1.7719 1.5287 1.1780
1.1780 0.9012 0.9012 0.8026 0.0043 0.6840 0.6840 0.6881 0.5923 0.5923
0.6117 0.5678 0.4130 0.4130 0.4476 0.3953 0.1660 0.1669 0.1719 0.1820
0.1850 0.3670 0.3551 0.3323 0.3250 0.3069 0.2932 0.2760 0.2746 0.2677
0.2405 0.2422 0.2527 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68177295
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.56307353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64033974
PAW double counting = 61443.94514473 -59822.28655945
entropy T*S EENTRO = 0.00048760
eigenvalues EBANDS = -2567.38446018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35809144 eV
energy without entropy = -417.35857904 energy(sigma->0) = -417.35825398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.1171670E-04 (-0.9248861E-08)
number of electron 674.0000010 magnetization 0.0001010
augmentation part 200.2190808 magnetization 0.0001244
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.004648 electrons x Angstroem
Tr[quadrupol] -14315.992521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.016234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21539E-03 rms(broyden)= 0.21333E-03
rms(prec ) = 0.31599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
10.3091 6.2827 3.5819 2.7386 2.3156 1.6982 1.5085 1.3999 1.2909 1.1255
1.0820 0.8358 0.7557 0.7557 0.7723 0.0014 0.7217 0.5944 0.5944 0.5920
0.5439 0.5439 0.4176 0.3874 0.3603 0.3458 0.1669 0.1722 0.1826 0.1850
0.2058 0.3208 0.3130 0.2932 0.2882 0.2769 0.2399 0.2609 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66857083
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.56243176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64034138
PAW double counting = 61443.94325275 -59822.28463323
entropy T*S EENTRO = 0.00048789
eigenvalues EBANDS = -2567.37194771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35810316 eV
energy without entropy = -417.35859105 energy(sigma->0) = -417.35826579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.7368995E-05 (-0.6618515E-08)
number of electron 674.0000010 magnetization 0.0001010
augmentation part 200.2190808 magnetization 0.0001244
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.004674 electrons x Angstroem
Tr[quadrupol] -14315.990754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.011565 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64077221
Ewald energy TEWEN = 354442.65762338
-Hartree energ DENC = -404324.56096735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64034661
PAW double counting = 61443.94288869 -59822.28422180
entropy T*S EENTRO = 0.00048827
eigenvalues EBANDS = -2567.34567386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35811053 eV
energy without entropy = -417.35859880 energy(sigma->0) = -417.35827329
--------------------------------------------------------------------------------------------------------
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 -73.9134 2 -73.9034 3 -73.9111 4 -73.9249 5 -73.9108
6 -73.9134 7 -73.9120 8 -73.9080 9 -73.9323 10 -73.9042
11 -73.9155 12 -73.9051 13 -73.9232 14 -73.9217 15 -73.9186
16 -73.9065 17 -74.4303 18 -74.4415 19 -74.4167 20 -74.4260
21 -74.4287 22 -74.4335 23 -74.4211 24 -74.4399 25 -74.4243
26 -74.4263 27 -74.4363 28 -74.4309 29 -74.4405 30 -74.4402
31 -74.4403 32 -74.4305 33 -74.4417 34 -74.4280 35 -74.4506
36 -74.4327 37 -74.4314 38 -74.4178 39 -74.4298 40 -74.4370
41 -74.4197 42 -74.4210 43 -74.4291 44 -74.4189 45 -74.4131
46 -74.4294 47 -74.4635 48 -74.4222 49 -73.9108 50 -73.9169
51 -73.9598 52 -73.9298 53 -74.0536 54 -73.8759 55 -73.9310
56 -73.9246 57 -73.9306 58 -73.9121 59 -73.9192 60 -73.9019
61 -73.9227 62 -73.9561 63 -73.8816 64 -73.9199 65 -40.0592
66 -39.5587 67 -39.7607 68 -40.2393 69 -76.4283 70 -76.6267
71 -76.5894 72 -75.9001 73 -94.9560
E-fermi : -0.2655 XC(G=0): -5.1261 alpha+bet : -5.3838
Fermi energy: -0.2654923386
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1294 1.00000
2 -21.1277 1.00000
3 -20.6031 1.00000
4 -20.2761 1.00000
5 -12.3390 1.00000
6 -9.8605 1.00000
7 -9.4033 1.00000
8 -8.9305 1.00000
9 -8.5032 1.00000
10 -8.0271 1.00000
11 -8.0214 1.00000
12 -8.0204 1.00000
13 -8.0181 1.00000
14 -8.0158 1.00000
15 -8.0102 1.00000
16 -7.4449 1.00000
17 -7.3441 1.00000
18 -7.2382 1.00000
19 -7.0929 1.00000
20 -7.0912 1.00000
21 -7.0853 1.00000
22 -6.9742 1.00000
23 -6.9484 1.00000
24 -6.9461 1.00000
25 -6.9415 1.00000
26 -6.9325 1.00000
27 -6.9282 1.00000
28 -6.9271 1.00000
29 -6.9248 1.00000
30 -6.9170 1.00000
31 -6.7785 1.00000
32 -6.4887 1.00000
33 -6.4854 1.00000
34 -6.4844 1.00000
35 -6.3080 1.00000
36 -6.1891 1.00000
37 -6.1879 1.00000
38 -6.1853 1.00000
39 -6.1809 1.00000
40 -6.1798 1.00000
41 -6.1787 1.00000
42 -6.1760 1.00000
43 -6.1741 1.00000
44 -6.1727 1.00000
45 -6.1712 1.00000
46 -6.1690 1.00000
47 -6.1643 1.00000
48 -6.1618 1.00000
49 -6.1584 1.00000
50 -6.1004 1.00000
51 -6.0820 1.00000
52 -6.0786 1.00000
53 -6.0300 1.00000
54 -6.0219 1.00000
55 -6.0185 1.00000
56 -6.0121 1.00000
57 -6.0092 1.00000
58 -6.0057 1.00000
59 -5.9604 1.00000
60 -5.8397 1.00000
61 -5.8280 1.00000
62 -5.8225 1.00000
63 -5.8205 1.00000
64 -5.8078 1.00000
65 -5.7240 1.00000
66 -5.6989 1.00000
67 -5.6968 1.00000
68 -5.6937 1.00000
69 -5.6867 1.00000
70 -5.6851 1.00000
71 -5.6674 1.00000
72 -5.5878 1.00000
73 -5.3550 1.00000
74 -5.3482 1.00000
75 -5.3451 1.00000
76 -5.3425 1.00000
77 -5.3406 1.00000
78 -5.3323 1.00000
79 -5.2618 1.00000
80 -5.2490 1.00000
81 -5.2361 1.00000
82 -5.1959 1.00000
83 -5.1904 1.00000
84 -5.1830 1.00000
85 -5.1820 1.00000
86 -5.1770 1.00000
87 -5.1727 1.00000
88 -5.1487 1.00000
89 -5.1435 1.00000
90 -5.1421 1.00000
91 -5.1383 1.00000
92 -5.1362 1.00000
93 -5.1314 1.00000
94 -4.7759 1.00000
95 -4.7506 1.00000
96 -4.7452 1.00000
97 -4.7317 1.00000
98 -4.7280 1.00000
99 -4.7227 1.00000
100 -4.7058 1.00000
101 -4.6860 1.00000
102 -4.6819 1.00000
103 -4.6802 1.00000
104 -4.6767 1.00000
105 -4.6717 1.00000
106 -4.6705 1.00000
107 -4.6689 1.00000
108 -4.6664 1.00000
109 -4.6643 1.00000
110 -4.6607 1.00000
111 -4.6464 1.00000
112 -4.6137 1.00000
113 -4.5464 1.00000
114 -4.5436 1.00000
115 -4.5390 1.00000
116 -4.5382 1.00000
117 -4.5344 1.00000
118 -4.5279 1.00000
119 -4.2846 1.00000
120 -4.2601 1.00000
121 -4.2576 1.00000
122 -4.2507 1.00000
123 -4.2485 1.00000
124 -4.2418 1.00000
125 -4.2336 1.00000
126 -4.2318 1.00000
127 -4.2239 1.00000
128 -4.1755 1.00000
129 -4.1696 1.00000
130 -4.1512 1.00000
131 -4.1258 1.00000
132 -4.1065 1.00000
133 -4.1047 1.00000
134 -4.0907 1.00000
135 -4.0874 1.00000
136 -4.0848 1.00000
137 -4.0825 1.00000
138 -3.9613 1.00000
139 -3.9549 1.00000
140 -3.9525 1.00000
141 -3.9489 1.00000
142 -3.9446 1.00000
143 -3.9385 1.00000
144 -3.9294 1.00000
145 -3.9255 1.00000
146 -3.9218 1.00000
147 -3.8172 1.00000
148 -3.8129 1.00000
149 -3.7907 1.00000
150 -3.7227 1.00000
151 -3.7167 1.00000
152 -3.7151 1.00000
153 -3.7093 1.00000
154 -3.7017 1.00000
155 -3.6639 1.00000
156 -3.6265 1.00000
157 -3.6081 1.00000
158 -3.6074 1.00000
159 -3.4875 1.00000
160 -3.4706 1.00000
161 -3.4640 1.00000
162 -3.4584 1.00000
163 -3.4534 1.00000
164 -3.4514 1.00000
165 -3.4350 1.00000
166 -3.3908 1.00000
167 -3.3574 1.00000
168 -3.3568 1.00000
169 -3.3485 1.00000
170 -3.3441 1.00000
171 -3.3396 1.00000
172 -3.3338 1.00000
173 -3.3299 1.00000
174 -3.2980 1.00000
175 -3.2904 1.00000
176 -3.2846 1.00000
177 -3.2730 1.00000
178 -3.2685 1.00000
179 -3.2665 1.00000
180 -3.2654 1.00000
181 -3.2613 1.00000
182 -3.2594 1.00000
183 -3.2578 1.00000
184 -3.2518 1.00000
185 -3.2495 1.00000
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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) -37.73306
E6 (eV) : -19.9540
E8 (eV) : -17.7791
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 389888.21226389510.20110************ -257.93042 -219.07600 0.08671
Hartree400166.99968399854.26784************ -189.52721 -183.29845 22.00641
E(xc) -2991.10189 -2991.17498 -3009.13936 -0.26866 -0.17905 -0.10443
Local ************************808505.53835 432.52590 404.60786 -24.59352
n-local 306.83183 300.62039 240.55264 1.22010 2.89208 2.00022
augment 3336.93196 3338.99333 3449.08106 0.33763 -1.63393 -0.77675
Kinetic 9877.80218 9869.12440 10133.73940 13.54442 -2.28913 2.33213
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71141 -39.63955 -26.81232 0.02318 0.01886 -0.01429
-------------------------------------------------------------------------------------
Total -66.95106 -67.51573 -6.07475 -0.07505 1.04223 0.93648
in kB -34.68447 -34.97700 -3.14707 -0.03888 0.53994 0.48515
external pressure = -24.27 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
-----------------------------------------------------------------------------------
10.99649 6.36461 0.02491 0.004662 0.001713 -0.005572
9.61356 8.76629 0.01937 0.006546 -0.001361 0.007102
8.22822 6.36638 0.03103 0.002056 -0.003350 -0.009065
6.84066 8.76511 0.03767 0.000350 0.002446 -0.002275
12.38056 3.96371 0.02575 0.003848 -0.003100 -0.013106
10.99913 1.56094 0.03412 -0.002015 0.002482 -0.003471
9.61337 3.96462 0.03078 0.002312 -0.002903 -0.005806
2.68295 1.56202 0.01848 -0.002470 0.004968 -0.004396
15.15670 8.76562 0.04233 0.001017 -0.000056 -0.004389
13.76771 6.36733 0.02339 0.003346 -0.000601 -0.005087
12.38225 8.76584 0.02708 0.001519 0.000920 0.003255
5.45618 6.36593 0.02914 -0.002410 0.000134 -0.015200
8.22685 1.56273 0.03089 0.001474 -0.001044 -0.000980
6.84377 3.96317 0.03130 -0.000653 0.002003 -0.016347
5.45529 1.56158 0.02645 0.006070 0.002690 -0.006515
4.06894 3.96322 0.02009 -0.000244 0.002527 -0.021165
12.38190 7.16031 2.32025 0.002546 -0.007144 0.002693
10.99494 4.75599 2.32683 0.007280 -0.008693 -0.008734
9.61260 7.16269 2.32159 -0.002652 -0.004854 -0.001373
13.76570 4.75839 2.30652 0.007755 -0.005358 -0.000739
10.99757 9.55905 2.32578 0.001744 -0.001034 0.004723
4.06745 2.35554 2.31231 -0.007208 0.001175 -0.011314
8.22940 9.55955 2.32107 -0.007205 0.005954 -0.003652
12.38126 2.35041 2.32082 0.002473 0.000871 0.003814
8.22712 4.75915 2.32665 -0.009183 -0.000930 -0.008737
6.83800 7.15724 2.33163 -0.003528 -0.001643 -0.001776
5.45388 4.75617 2.31378 -0.007978 -0.001361 0.002003
15.15682 7.15731 2.32880 0.002130 -0.009929 0.003518
9.61437 2.35234 2.32812 0.000770 -0.003944 0.002525
13.76808 9.55841 2.33106 0.001806 -0.005555 0.003676
6.84240 2.35583 2.32532 -0.008410 -0.000030 -0.005347
16.54201 9.54674 2.34635 -0.001780 -0.007616 0.004184
5.45547 3.14165 4.56656 0.001658 0.008960 0.003007
4.06019 5.54472 4.55572 0.013522 -0.001802 0.027664
2.66372 3.14285 4.55863 0.020861 0.004675 0.003046
12.37433 5.54625 4.57040 0.006379 -0.005849 -0.011459
6.84371 0.75295 4.58875 -0.000239 -0.008208 -0.005468
10.99627 7.95172 4.58420 -0.004964 -0.008703 -0.003937
4.06564 0.75277 4.58195 -0.007875 -0.009435 -0.014356
13.76780 7.95888 4.58225 -0.003129 -0.015723 -0.000030
9.61334 5.54678 4.58210 -0.016682 -0.006564 -0.009126
8.23903 3.14599 4.58427 -0.022495 0.006901 -0.010687
6.83544 5.54491 4.57420 -0.009458 0.003429 0.031615
10.99143 3.14276 4.59210 -0.008173 0.002550 -0.005268
8.22512 7.96050 4.57833 -0.004100 -0.023212 0.006599
1.28969 0.74425 4.59008 -0.006622 -0.006522 -0.007301
5.45341 7.93320 4.62035 -0.000668 -0.026613 0.015707
9.61395 0.74536 4.59724 -0.005778 -0.012178 -0.002552
6.84784 3.91581 6.85855 0.000314 0.010866 0.043012
5.44945 1.53218 6.88461 0.006315 0.007932 -0.027346
4.03712 3.90784 6.81085 0.025103 -0.003691 0.033093
8.22618 1.53737 6.90026 -0.016227 -0.003002 -0.012116
5.44653 6.31817 6.88603 -0.015508 -0.013685 0.060685
15.14414 8.74548 6.90166 -0.001084 -0.009809 -0.015165
13.74072 6.34722 6.83700 0.008785 -0.019808 0.023643
12.37594 8.74759 6.88871 -0.000441 -0.008724 -0.012608
2.66854 1.53160 6.88167 0.004547 0.001903 -0.016434
12.36621 3.94024 6.88070 -0.001516 -0.007951 -0.025030
10.99048 1.54069 6.89911 -0.011574 -0.005747 -0.012958
9.60921 3.93967 6.91342 -0.017060 -0.004910 -0.016099
9.60903 8.74514 6.88614 -0.020632 -0.022148 -0.025023
8.23387 6.35036 6.84730 -0.034124 -0.064180 0.100112
6.83964 8.74768 6.89983 0.003268 -0.027530 -0.031103
10.98978 6.34533 6.88748 -0.001712 -0.013909 -0.038958
8.43082 3.37190 9.51072 0.220343 -0.497529 0.521816
8.11380 5.33464 8.89141 -0.155379 -0.115395 0.927921
5.47426 4.88588 9.63090 0.458016 -0.332925 0.486971
4.80768 6.28664 9.64159 -0.053518 -0.189537 -0.040521
8.02466 5.63347 9.88039 0.188875 0.335957 0.263954
4.87308 5.46125 9.11686 -0.480544 0.924897 -0.220613
8.56121 3.29039 10.50534 -0.474701 0.522404 -0.343806
6.31197 4.33810 11.11665 -0.147124 -0.226887 0.123420
7.75211 4.60391 11.14375 0.559369 -0.095673 -1.646751
-----------------------------------------------------------------------------------
total drift: -0.000508 -0.000194 -0.006469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0911722746 eV
energy without entropy= -455.0916605425 energy(sigma->0) = -455.09133503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.793
51 0.372 0.214 7.212 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.193 7.768
54 0.374 0.212 7.208 7.793
55 0.376 0.214 7.209 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.215 7.201 7.791
60 0.375 0.216 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.212 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.214 7.203 7.792
65 1.130 0.602 0.331 2.063
66 1.084 0.609 0.299 1.992
67 1.160 0.693 0.357 2.210
68 1.168 0.614 0.347 2.129
69 0.150 0.633 0.000 0.783
70 0.147 0.641 0.000 0.788
71 0.151 0.628 0.000 0.780
72 0.153 0.629 0.000 0.782
73 0.523 0.666 0.096 1.285
--------------------------------------------------
tot 29.35 21.32 462.26 512.93
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6313.288
User time (sec): 5051.041
System time (sec): 1262.247
Elapsed time (sec): 6327.221
Maximum memory used (kb): 208864.
Average memory used (kb): N/A
Minor page faults: 636783
Major page faults: 9
Voluntary context switches: 3492