iterations/neb3_max2_image03_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.16 13:55:31
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
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 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.78 62 2.78 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.546 0.394 0.333- 71 1.19 69 1.31 73 1.87 66 1.88
66 0.464 0.568 0.304- 69 1.00 65 1.88 62 2.19
67 0.245 0.510 0.331- 70 0.98 68 1.56
68 0.100 0.645 0.330- 70 0.97 67 1.56
69 0.437 0.518 0.326- 66 1.00 65 1.31
70 0.151 0.552 0.318- 68 0.97 67 0.98
71 0.596 0.342 0.369- 65 1.19
72 0.348 0.457 0.398-
73 0.469 0.474 0.390- 65 1.87
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898920 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449100 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412150 0.000000000 0.000000000 0.034420550
length of vectors
11.086898920 11.086898927 29.052412150 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660872540 0.662959700 0.000623320
0.411078530 0.913017080 0.000549990
0.410997290 0.663078580 0.000579820
0.160841090 0.913043630 0.000869220
0.910862440 0.412890130 0.000672670
0.911149660 0.162716800 0.001041730
0.661068220 0.412868670 0.000694630
0.161001410 0.163032200 0.000669930
0.910942980 0.912991190 0.001066360
0.910672450 0.663136740 0.000549810
0.660849300 0.912958220 0.000802110
0.160900030 0.663050680 0.000505130
0.661054440 0.162744170 0.000881580
0.411152910 0.412816280 0.000624440
0.411087080 0.162768380 0.000804890
0.160981800 0.412857660 0.000460070
0.744460170 0.745794500 0.079712120
0.744715430 0.495486680 0.079670540
0.494474320 0.746128310 0.079562460
0.994527250 0.495761530 0.079381170
0.494570620 0.995794780 0.079925470
0.244694480 0.245911870 0.079698870
0.244521280 0.996275460 0.079600010
0.994957090 0.245566990 0.079872650
0.494514030 0.495783430 0.079499610
0.244370050 0.745785340 0.079609520
0.244455550 0.495683490 0.079305910
0.994636700 0.745597510 0.079730090
0.744871070 0.245398470 0.079874560
0.744488990 0.995714680 0.080045220
0.494600300 0.245664960 0.079795180
0.994936880 0.995106390 0.080327840
0.328319240 0.328204980 0.157170460
0.077811570 0.578327570 0.156733760
0.077797750 0.328286470 0.157309250
0.827899820 0.578124830 0.157149600
0.578150880 0.078751110 0.157778880
0.578033670 0.828671600 0.157556450
0.327855220 0.078912320 0.157597120
0.827730250 0.829170030 0.157498280
0.578557670 0.578327440 0.157044400
0.579012100 0.328213440 0.157218370
0.327968410 0.578571610 0.156780170
0.828564600 0.327823050 0.157542850
0.327386590 0.830026650 0.156952020
0.077910530 0.078545140 0.157755910
0.078432230 0.827871200 0.158020100
0.828333240 0.078347650 0.157932050
0.412488030 0.409857290 0.235198540
0.411759120 0.160717000 0.236830310
0.160634730 0.409859470 0.235267420
0.661766170 0.161218090 0.237013370
0.161355420 0.660823180 0.235889230
0.910888030 0.911690130 0.237131350
0.909291410 0.662154710 0.235442620
0.661008600 0.911854130 0.236910220
0.161268810 0.160800190 0.236815780
0.910776680 0.411296420 0.236579350
0.911304000 0.161335560 0.237053110
0.662153960 0.411135660 0.236563830
0.411317630 0.911939080 0.236660790
0.412039560 0.663057080 0.235017620
0.161549590 0.911832740 0.236839150
0.661353480 0.661649660 0.236590330
0.546341030 0.394339340 0.333208070
0.463824130 0.567864820 0.303508910
0.245051070 0.509852800 0.330602880
0.100319420 0.645290320 0.330460930
0.436720420 0.517539940 0.325953210
0.151089390 0.551858600 0.317519900
0.595725930 0.342297490 0.369131100
0.347930920 0.457223190 0.398294300
0.469136420 0.474273000 0.390252510
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898920 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449100 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412150 0.000000000 0.000000000 0.034420550
length of vectors
11.086898920 11.086898927 29.052412150 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66087254 0.66295970 0.00062332
0.41107853 0.91301708 0.00054999
0.41099729 0.66307858 0.00057982
0.16084109 0.91304363 0.00086922
0.91086244 0.41289013 0.00067267
0.91114966 0.16271680 0.00104173
0.66106822 0.41286867 0.00069463
0.16100141 0.16303220 0.00066993
0.91094298 0.91299119 0.00106636
0.91067245 0.66313674 0.00054981
0.66084930 0.91295822 0.00080211
0.16090003 0.66305068 0.00050513
0.66105444 0.16274417 0.00088158
0.41115291 0.41281628 0.00062444
0.41108708 0.16276838 0.00080489
0.16098180 0.41285766 0.00046007
0.74446017 0.74579450 0.07971212
0.74471543 0.49548668 0.07967054
0.49447432 0.74612831 0.07956246
0.99452725 0.49576153 0.07938117
0.49457062 0.99579478 0.07992547
0.24469448 0.24591187 0.07969887
0.24452128 0.99627546 0.07960001
0.99495709 0.24556699 0.07987265
0.49451403 0.49578343 0.07949961
0.24437005 0.74578534 0.07960952
0.24445555 0.49568349 0.07930591
0.99463670 0.74559751 0.07973009
0.74487107 0.24539847 0.07987456
0.74448899 0.99571468 0.08004522
0.49460030 0.24566496 0.07979518
0.99493688 0.99510639 0.08032784
0.32831924 0.32820498 0.15717046
0.07781157 0.57832757 0.15673376
0.07779775 0.32828647 0.15730925
0.82789982 0.57812483 0.15714960
0.57815088 0.07875111 0.15777888
0.57803367 0.82867160 0.15755645
0.32785522 0.07891232 0.15759712
0.82773025 0.82917003 0.15749828
0.57855767 0.57832744 0.15704440
0.57901210 0.32821344 0.15721837
0.32796841 0.57857161 0.15678017
0.82856460 0.32782305 0.15754285
0.32738659 0.83002665 0.15695202
0.07791053 0.07854514 0.15775591
0.07843223 0.82787120 0.15802010
0.82833324 0.07834765 0.15793205
0.41248803 0.40985729 0.23519854
0.41175912 0.16071700 0.23683031
0.16063473 0.40985947 0.23526742
0.66176617 0.16121809 0.23701337
0.16135542 0.66082318 0.23588923
0.91088803 0.91169013 0.23713135
0.90929141 0.66215471 0.23544262
0.66100860 0.91185413 0.23691022
0.16126881 0.16080019 0.23681578
0.91077668 0.41129642 0.23657935
0.91130400 0.16133556 0.23705311
0.66215396 0.41113566 0.23656383
0.41131763 0.91193908 0.23666079
0.41203956 0.66305708 0.23501762
0.16154959 0.91183274 0.23683915
0.66135348 0.66164966 0.23659033
0.54634103 0.39433934 0.33320807
0.46382413 0.56786482 0.30350891
0.24505107 0.50985280 0.33060288
0.10031942 0.64529032 0.33046093
0.43672042 0.51753994 0.32595321
0.15108939 0.55185860 0.31751990
0.59572593 0.34229749 0.36913110
0.34793092 0.45722319 0.39829430
0.46913642 0.47427300 0.39025251
position of ions in cartesian coordinates (Angst):
11.00211040 6.36543164 0.01810895
9.61884982 8.76636666 0.01597854
8.23242777 6.36657308 0.01684517
6.84463980 8.76662158 0.02525294
12.38747522 3.96437958 0.01954269
11.00383648 1.56233127 0.03026477
9.61791299 3.96417353 0.02018068
2.68876706 1.56535959 0.01946308
15.16065293 8.76611808 0.03098033
13.77259817 6.36713150 0.01597331
12.38770681 8.76580152 0.02330323
5.45947006 6.36630519 0.01467524
8.23120778 1.56259406 0.02561203
6.84683679 3.96367051 0.01814149
5.45997913 1.56282651 0.02338400
4.07344437 3.96406782 0.01336614
12.38802850 7.16077299 2.31582936
11.00328989 4.75743336 2.31462136
9.61831111 7.16397808 2.31148138
13.77445190 4.76007234 2.30621447
11.00339215 9.56115976 2.32202770
4.07610290 2.36113175 2.31544442
8.23378502 9.56577502 2.31257230
12.39227680 2.35782038 2.32049315
8.23097727 4.76028261 2.30965544
6.84352912 7.16068504 2.31284859
5.45805017 4.75932304 2.30402798
15.16061840 7.15888158 2.31635144
9.61866419 2.35620233 2.32054864
13.77376783 9.56039067 2.32550672
6.84541473 2.35876104 2.31824246
16.54708624 9.55455016 2.33371751
5.45942983 3.15127204 4.56618098
4.06861846 5.55283317 4.55349379
2.68237513 3.15205447 4.57021317
12.38364719 5.55088656 4.56557495
6.84645314 0.75613164 4.58385705
11.00229971 7.95652047 4.57739492
4.07234411 0.75767951 4.57857648
13.77342347 7.96130617 4.57570494
9.62033913 5.55283193 4.56251863
8.23888312 3.15135327 4.56757288
6.84343488 5.55517633 4.55484212
11.00348236 3.14760492 4.57699981
8.23091252 7.96953103 4.55983477
1.29919716 0.75415402 4.58318972
5.45883206 7.94883540 4.59086507
9.61796311 0.75225781 4.58830701
6.84523612 3.93525966 6.83308492
5.45605825 1.54313011 6.88049178
4.05297612 3.93528059 6.83508605
8.23063891 1.54794135 6.88581011
5.45217089 6.34491777 6.85315113
15.15283135 8.75362590 6.88923771
13.75184288 6.35770250 6.84017603
12.38335249 8.75520056 6.88281335
2.67935866 1.54392887 6.88006964
12.37768976 3.94907752 6.87320078
10.99789080 1.54906924 6.88696465
9.62034363 3.94753398 6.87274989
9.61552486 8.75601621 6.87556681
8.24386413 6.36636664 6.82782876
6.84578236 8.75499518 6.88074860
11.00018040 6.35285325 6.87351978
8.24322783 3.78626350 9.68049818
8.29030097 5.45237470 8.81766594
5.54319949 4.89537018 9.60481113
4.68936531 6.19577845 9.60068714
7.71083147 4.96917854 9.46972700
4.73431285 5.29869040 9.22471900
8.50226188 3.28658179 10.72414885
6.39206842 4.39004507 11.57141016
7.83037630 4.55374944 11.33777676
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227245E+04 (-0.2538491E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.251058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847309
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -404235.31730043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92839575
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00060451
eigenvalues EBANDS = 2475.74310793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.24492499 eV
energy without entropy = 4227.24432048 energy(sigma->0) = 4227.24472349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4329830E+04 (-0.3923912E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.251058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847309
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -404235.31730043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92839575
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00035212
eigenvalues EBANDS = -1854.08564037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.58477994 eV
energy without entropy = -102.58442782 energy(sigma->0) = -102.58466257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3229559E+03 (-0.3023742E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.251058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847309
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -404235.31730043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92839575
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00508769
eigenvalues EBANDS = -2177.04699091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.54069068 eV
energy without entropy = -425.54577836 energy(sigma->0) = -425.54238657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8621556E+01 (-0.8486028E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.251058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847309
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -404235.31730043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92839575
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00537892
eigenvalues EBANDS = -2185.66883822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.16224675 eV
energy without entropy = -434.16762567 energy(sigma->0) = -434.16403972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.2942950E+00 (-0.2935115E+00)
number of electron 674.0000009 magnetization 69.8563705
augmentation part 188.3941641 magnetization 53.8385539
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.251058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98669E+01 rms(broyden)= 0.98665E+01
rms(prec ) = 0.99406E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847309
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -404235.31730043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92839575
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00564641
eigenvalues EBANDS = -2185.96340071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45654175 eV
energy without entropy = -434.46218816 energy(sigma->0) = -434.45842389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.5063555E+02 (-0.1117946E+02)
number of electron 674.0000010 magnetization 67.0552567
augmentation part 199.1533507 magnetization 49.7205796
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.624280 electrons x Angstroem
Tr[quadrupol] -14385.357875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011401 eV
added-field ion interaction 5.362046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71064E+01 rms(broyden)= 0.71060E+01
rms(prec ) = 0.75641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.00295842
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403430.70460906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36838628
PAW double counting = 51991.62244636 -50283.33123388
entropy T*S EENTRO = 0.01477054
eigenvalues EBANDS = -2861.17342864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82098953 eV
energy without entropy = -383.83576007 energy(sigma->0) = -383.82591304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.3665403E+03 (-0.3829836E+02)
number of electron 674.0000009 magnetization 65.5073190
augmentation part 182.7736907 magnetization 48.6132144
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -5.919140 electrons x Angstroem
Tr[quadrupol] -14402.317043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.024980 eV
added-field ion interaction -103.821712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15319E+02 rms(broyden)= 0.15319E+02
rms(prec ) = 0.19815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
1.0776 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.80562194
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -404191.10273285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.91999428
PAW double counting = 55994.56169716 -54321.30635995
entropy T*S EENTRO = -0.00560739
eigenvalues EBANDS = -2312.61363875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -750.36130510 eV
energy without entropy = -750.35569771 energy(sigma->0) = -750.35943597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.2600615E+03 (-0.9373229E+01)
number of electron 674.0000010 magnetization 62.7620255
augmentation part 196.0278174 magnetization 50.8012011
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.697806 electrons x Angstroem
Tr[quadrupol] -14400.733133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.084328 eV
added-field ion interaction 44.976285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89341E+01 rms(broyden)= 0.89338E+01
rms(prec ) = 0.10020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
1.4005 0.3238 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.54427038
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403973.78278814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29956466
PAW double counting = 58001.51736021 -56352.13147351
entropy T*S EENTRO = -0.00790122
eigenvalues EBANDS = -2396.11855834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.29980550 eV
energy without entropy = -490.29190428 energy(sigma->0) = -490.29717176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) : 0.5269164E+02 (-0.6842667E+01)
number of electron 674.0000010 magnetization 60.7847456
augmentation part 199.6420849 magnetization 49.9530217
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.021631 electrons x Angstroem
Tr[quadrupol] -14381.795579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030534 eV
added-field ion interaction -20.967547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65403E+01 rms(broyden)= 0.65401E+01
rms(prec ) = 0.89200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.6401 0.6142 0.3594 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.65423202
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403372.09658235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80408074
PAW double counting = 60554.77090632 -58933.18621349
entropy T*S EENTRO = -0.01285863
eigenvalues EBANDS = -2855.92145336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.60816830 eV
energy without entropy = -437.59530967 energy(sigma->0) = -437.60388209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.6529938E+02 (-0.3052710E+01)
number of electron 674.0000010 magnetization 58.7453936
augmentation part 199.8125144 magnetization 42.3971644
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.001806 electrons x Angstroem
Tr[quadrupol] -14407.284033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029361 eV
added-field ion interaction -26.538666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23031E+01 rms(broyden)= 0.23025E+01
rms(prec ) = 0.25275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
1.8622 0.5957 0.5957 0.3270 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.08428672
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403984.54802991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54501308
PAW double counting = 60628.79423618 -59002.05334610
entropy T*S EENTRO = -0.01962190
eigenvalues EBANDS = -2178.49104789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.30878937 eV
energy without entropy = -372.28916747 energy(sigma->0) = -372.30224873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.1289586E+01 (-0.1756315E+01)
number of electron 674.0000010 magnetization 57.2663187
augmentation part 201.2220514 magnetization 41.9033238
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.379234 electrons x Angstroem
Tr[quadrupol] -14400.552822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004207 eV
added-field ion interaction -13.440688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26088E+01 rms(broyden)= 0.26084E+01
rms(prec ) = 0.27555E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
2.0411 0.6377 0.4817 0.4817 0.1227 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20741839
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403798.35462876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.91031950
PAW double counting = 61237.24417821 -59615.36301160
entropy T*S EENTRO = -0.00469638
eigenvalues EBANDS = -2373.61767486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.59837506 eV
energy without entropy = -373.59367868 energy(sigma->0) = -373.59680960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.7745168E-01 (-0.4770505E+00)
number of electron 674.0000010 magnetization 55.3793404
augmentation part 201.2740830 magnetization 37.7483030
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.235284 electrons x Angstroem
Tr[quadrupol] -14402.165657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001620 eV
added-field ion interaction 4.126885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23931E+01 rms(broyden)= 0.23930E+01
rms(prec ) = 0.30906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
2.2031 0.7677 0.5380 0.5380 0.1224 0.2840 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77757853
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403829.27333059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49755615
PAW double counting = 61593.24112785 -59973.51915310
entropy T*S EENTRO = -0.00211559
eigenvalues EBANDS = -2358.77721043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.67582674 eV
energy without entropy = -373.67371115 energy(sigma->0) = -373.67512154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10103
total energy-change (2. order) :-0.1378206E+01 (-0.2767846E+00)
number of electron 674.0000010 magnetization 53.7899867
augmentation part 200.8301766 magnetization 37.9658811
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.153310 electrons x Angstroem
Tr[quadrupol] -14400.017564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction 4.061322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13993E+01 rms(broyden)= 0.13992E+01
rms(prec ) = 0.14866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.1424 0.6951 0.6951 0.5895 0.5895 0.1225 0.2731 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71294734
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403825.47489384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.93959860
PAW double counting = 62084.01604991 -60468.32262075
entropy T*S EENTRO = -0.00624814
eigenvalues EBANDS = -2356.29858618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.05403260 eV
energy without entropy = -375.04778446 energy(sigma->0) = -375.05194989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.5371137E+01 (-0.1554515E+00)
number of electron 674.0000010 magnetization 52.5317465
augmentation part 200.6523138 magnetization 36.8933978
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.018133 electrons x Angstroem
Tr[quadrupol] -14398.505149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.480369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16267E+01 rms(broyden)= 0.16266E+01
rms(prec ) = 0.19736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
2.0316 0.9295 0.9295 0.5057 0.5057 0.1225 0.2716 0.2674 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17193521
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403809.61495187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.07918713
PAW double counting = 62009.36365193 -60391.78277370
entropy T*S EENTRO = -0.00980484
eigenvalues EBANDS = -2372.01213429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.42516998 eV
energy without entropy = -380.41536515 energy(sigma->0) = -380.42190171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.2027547E+01 (-0.9045702E-01)
number of electron 674.0000010 magnetization 49.9643845
augmentation part 200.5084642 magnetization 34.0624466
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.074683 electrons x Angstroem
Tr[quadrupol] -14398.571713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -1.532762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14065E+01 rms(broyden)= 0.14064E+01
rms(prec ) = 0.17814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
1.9026 1.2005 1.2005 0.4671 0.4671 0.5190 0.1225 0.3127 0.3127 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11938808
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403821.15026515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.19434492
PAW double counting = 61819.64666299 -60199.04043022
entropy T*S EENTRO = -0.00799298
eigenvalues EBANDS = -2363.59414506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45271698 eV
energy without entropy = -382.44472400 energy(sigma->0) = -382.45005266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.5755272E+01 (-0.1998892E+00)
number of electron 674.0000010 magnetization 47.2858979
augmentation part 200.1913186 magnetization 31.8592480
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.058901 electrons x Angstroem
Tr[quadrupol] -14398.888518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 1.033128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12202E+01 rms(broyden)= 0.12202E+01
rms(prec ) = 0.14739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
1.9550 1.9550 1.0688 0.6694 0.5077 0.5077 0.1225 0.3271 0.2840 0.2840
0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68533975
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403846.88919087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.36860867
PAW double counting = 61777.34618939 -60154.96723843
entropy T*S EENTRO = -0.00561336
eigenvalues EBANDS = -2344.12580457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.20798897 eV
energy without entropy = -388.20237561 energy(sigma->0) = -388.20611785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.3689084E+01 (-0.1377243E+00)
number of electron 674.0000010 magnetization 45.6330203
augmentation part 200.0593742 magnetization 30.8955187
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.193151 electrons x Angstroem
Tr[quadrupol] -14399.471457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001091 eV
added-field ion interaction 9.150726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74837E+00 rms(broyden)= 0.74833E+00
rms(prec ) = 0.82717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
2.0874 2.0874 0.9871 0.7299 0.5240 0.5240 0.1225 0.3798 0.2880 0.2880
0.2981 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80194805
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403856.19704746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.33718863
PAW double counting = 61772.33604958 -60149.41495447
entropy T*S EENTRO = -0.00506727
eigenvalues EBANDS = -2344.13491065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.89707314 eV
energy without entropy = -391.89200587 energy(sigma->0) = -391.89538405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.2543381E+01 (-0.3257157E-01)
number of electron 674.0000010 magnetization 44.0220282
augmentation part 200.1351850 magnetization 29.7909494
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.222915 electrons x Angstroem
Tr[quadrupol] -14399.154624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction 13.886281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65908E+00 rms(broyden)= 0.65907E+00
rms(prec ) = 0.71812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
2.1098 2.1098 0.8450 0.8450 0.5603 0.5603 0.4453 0.4453 0.1225 0.3012
0.3012 0.2567 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.53714048
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403840.64021070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.20759964
PAW double counting = 61760.68236171 -60137.96919552
entropy T*S EENTRO = -0.00672419
eigenvalues EBANDS = -2364.63114551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.44045364 eV
energy without entropy = -394.43372945 energy(sigma->0) = -394.43821224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.1628304E+01 (-0.2259439E-01)
number of electron 674.0000010 magnetization 39.7677573
augmentation part 200.2259819 magnetization 26.1359205
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.245146 electrons x Angstroem
Tr[quadrupol] -14398.724396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001758 eV
added-field ion interaction 15.271149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63901E+00 rms(broyden)= 0.63901E+00
rms(prec ) = 0.70104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.4289 1.9706 1.0918 1.0918 0.6711 0.6711 0.5134 0.5134 0.1225 0.2910
0.2910 0.3136 0.2682 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.92170464
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403825.55462419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.97822435
PAW double counting = 61750.74079510 -60128.24957959
entropy T*S EENTRO = -0.01330822
eigenvalues EBANDS = -2381.27169004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06875749 eV
energy without entropy = -396.05544927 energy(sigma->0) = -396.06432142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12527
total energy-change (2. order) :-0.3773833E+01 (-0.1231324E+00)
number of electron 674.0000010 magnetization 36.9528827
augmentation part 200.3476828 magnetization 25.0973227
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.314677 electrons x Angstroem
Tr[quadrupol] -14398.242397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002897 eV
added-field ion interaction 18.663655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64615E+00 rms(broyden)= 0.64614E+00
rms(prec ) = 0.68668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7443
2.5853 1.9387 1.2597 1.2597 0.6718 0.6718 0.5140 0.5140 0.1225 0.3484
0.2866 0.2866 0.2832 0.2002 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.31307138
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403805.40781081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.38540661
PAW double counting = 61708.24899839 -60085.74588544
entropy T*S EENTRO = -0.01424000
eigenvalues EBANDS = -2406.00185086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.84259028 eV
energy without entropy = -399.82835028 energy(sigma->0) = -399.83784361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.2292885E+01 (-0.5085270E-01)
number of electron 674.0000010 magnetization 31.1323255
augmentation part 200.3332881 magnetization 20.2107417
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.337570 electrons x Angstroem
Tr[quadrupol] -14398.166524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003334 eV
added-field ion interaction 20.021492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49134E+00 rms(broyden)= 0.49133E+00
rms(prec ) = 0.50211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
2.9511 2.3845 1.6092 1.6092 0.7370 0.7370 0.5199 0.5199 0.5349 0.1225
0.3469 0.2947 0.2947 0.2617 0.2020 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.67047126
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403799.75585687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.66068109
PAW double counting = 61665.99529066 -60043.19849362
entropy T*S EENTRO = -0.01592555
eigenvalues EBANDS = -2413.87136299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.13547556 eV
energy without entropy = -402.11955002 energy(sigma->0) = -402.13016705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13095
total energy-change (2. order) :-0.4865663E+01 (-0.1691314E+00)
number of electron 674.0000010 magnetization 25.4937153
augmentation part 200.1662549 magnetization 16.5813435
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.322742 electrons x Angstroem
Tr[quadrupol] -14398.466254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003047 eV
added-field ion interaction 17.216123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43043E+00 rms(broyden)= 0.43041E+00
rms(prec ) = 0.43911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
4.4705 2.4609 1.6269 1.6269 0.7736 0.7736 0.5195 0.5195 0.5177 0.5177
0.1225 0.2943 0.2943 0.3162 0.2647 0.2016 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.86538947
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403802.30088582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88484870
PAW double counting = 61513.24918989 -59889.23962809
entropy T*S EENTRO = -0.01434806
eigenvalues EBANDS = -2410.82542527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.00113873 eV
energy without entropy = -406.98679067 energy(sigma->0) = -406.99635604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13039
total energy-change (2. order) :-0.3304660E+01 (-0.1361075E+00)
number of electron 674.0000010 magnetization 23.1362338
augmentation part 200.0399867 magnetization 16.6310915
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.255671 electrons x Angstroem
Tr[quadrupol] -14398.901083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001912 eV
added-field ion interaction 11.349881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49337E+00 rms(broyden)= 0.49335E+00
rms(prec ) = 0.51629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
4.6293 2.5653 1.6446 1.6446 0.7937 0.7937 0.5191 0.5191 0.5337 0.5337
0.1225 0.2941 0.2941 0.3162 0.2657 0.2016 0.1943 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00028197
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403806.07838793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31091129
PAW double counting = 61368.90160246 -59744.08750605
entropy T*S EENTRO = -0.02936281
eigenvalues EBANDS = -2402.70305846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30579909 eV
energy without entropy = -410.27643627 energy(sigma->0) = -410.29601148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.1012937E+01 (-0.2549448E-01)
number of electron 674.0000010 magnetization 23.0754112
augmentation part 199.9997736 magnetization 17.7672586
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.174232 electrons x Angstroem
Tr[quadrupol] -14399.413579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000888 eV
added-field ion interaction 5.655243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50301E+00 rms(broyden)= 0.50300E+00
rms(prec ) = 0.52315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
4.6219 2.4428 1.6180 1.6180 0.7881 0.7881 0.3671 0.5193 0.5193 0.5520
0.5520 0.1225 0.3208 0.2942 0.2942 0.2654 0.2141 0.2015 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.30666860
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403811.94823097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45170277
PAW double counting = 61310.10983595 -59685.16562731
entropy T*S EENTRO = -0.03061498
eigenvalues EBANDS = -2391.42219057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31873608 eV
energy without entropy = -411.28812109 energy(sigma->0) = -411.30853108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.1500748E+00 (-0.1505339E-02)
number of electron 674.0000010 magnetization 23.4583874
augmentation part 200.0000620 magnetization 18.1829282
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.171692 electrons x Angstroem
Tr[quadrupol] -14399.400400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000862 eV
added-field ion interaction 5.060533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50075E+00 rms(broyden)= 0.50075E+00
rms(prec ) = 0.52088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8262
4.6150 2.4067 1.6138 1.6138 0.5727 0.7894 0.7894 0.5193 0.5193 0.5554
0.5554 0.1225 0.3206 0.2941 0.2941 0.2659 0.2234 0.2016 0.1937 0.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71198365
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403812.19294714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30313240
PAW double counting = 61308.79069087 -59683.85011327
entropy T*S EENTRO = -0.03076256
eigenvalues EBANDS = -2390.58051528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46881088 eV
energy without entropy = -411.43804832 energy(sigma->0) = -411.45855669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.9190199E-01 (-0.4053846E-03)
number of electron 674.0000010 magnetization 27.3465928
augmentation part 200.0075229 magnetization 21.8300194
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.183396 electrons x Angstroem
Tr[quadrupol] -14399.234628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction 4.858316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48832E+00 rms(broyden)= 0.48832E+00
rms(prec ) = 0.50770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
4.9006 2.4323 2.1976 1.5479 1.5479 0.8312 0.8312 0.5190 0.5190 0.5941
0.5941 0.4261 0.1225 0.3437 0.2943 0.2943 0.2855 0.2644 0.2017 0.1946
0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.50964522
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403810.60273359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39001559
PAW double counting = 61320.43329303 -59695.52734215
entropy T*S EENTRO = -0.03112976
eigenvalues EBANDS = -2391.92837767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37690889 eV
energy without entropy = -411.34577913 energy(sigma->0) = -411.36653230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15703
total energy-change (2. order) : 0.7706469E+00 (-0.2361768E-01)
number of electron 674.0000010 magnetization 30.3331227
augmentation part 200.1111878 magnetization 22.3540284
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.277475 electrons x Angstroem
Tr[quadrupol] -14398.012043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002252 eV
added-field ion interaction 8.178433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45369E+00 rms(broyden)= 0.45368E+00
rms(prec ) = 0.48128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
5.5056 3.7614 2.1610 1.5245 1.5245 0.8741 0.8741 0.5192 0.5192 0.5949
0.5949 0.5450 0.1225 0.3644 0.2957 0.2957 0.3195 0.2766 0.2648 0.2016
0.1947 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82849393
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403792.26741075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28249044
PAW double counting = 61419.01932989 -59794.45075796
entropy T*S EENTRO = -0.01430960
eigenvalues EBANDS = -2413.38381836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60626196 eV
energy without entropy = -410.59195236 energy(sigma->0) = -410.60149209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15171
total energy-change (2. order) : 0.3920822E+00 (-0.1558739E-01)
number of electron 674.0000010 magnetization 36.3484375
augmentation part 200.1591103 magnetization 27.0673379
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.345607 electrons x Angstroem
Tr[quadrupol] -14397.090009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003494 eV
added-field ion interaction 10.186583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52693E+00 rms(broyden)= 0.52692E+00
rms(prec ) = 0.56355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
6.3691 5.6946 2.2528 1.5418 1.5418 0.9595 0.9595 0.5197 0.5197 0.6148
0.6148 0.5079 0.5079 0.1225 0.2951 0.2951 0.3166 0.3166 0.2627 0.2325
0.2015 0.1942 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.83540214
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403776.23073544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97460863
PAW double counting = 61465.59518293 -59841.09224274
entropy T*S EENTRO = -0.00970578
eigenvalues EBANDS = -2431.66640991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.21417974 eV
energy without entropy = -410.20447396 energy(sigma->0) = -410.21094448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16279
total energy-change (2. order) : 0.1293404E+01 (-0.2755048E-01)
number of electron 674.0000010 magnetization 29.6006728
augmentation part 200.1758925 magnetization 18.9755117
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.471874 electrons x Angstroem
Tr[quadrupol] -14395.292809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006514 eV
added-field ion interaction 13.908231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78849E+00 rms(broyden)= 0.78848E+00
rms(prec ) = 0.83941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9825
7.0998 2.7107 2.2734 1.5925 1.5925 0.6970 0.9359 0.9359 0.5196 0.5196
0.6175 0.6175 0.5595 0.5013 0.1225 0.2949 0.2949 0.3279 0.3279 0.2632
0.2416 0.2016 0.1943 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.55403016
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403748.77936889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84609698
PAW double counting = 61553.12610032 -59928.56354563
entropy T*S EENTRO = 0.00188479
eigenvalues EBANDS = -2463.48569397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92077578 eV
energy without entropy = -408.92266057 energy(sigma->0) = -408.92140405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16164
total energy-change (2. order) :-0.1077535E+01 (-0.4271326E-01)
number of electron 674.0000010 magnetization 20.8105880
augmentation part 200.1407416 magnetization 11.6384413
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.295682 electrons x Angstroem
Tr[quadrupol] -14397.311196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002558 eV
added-field ion interaction 6.950656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62505E+00 rms(broyden)= 0.62505E+00
rms(prec ) = 0.68506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
9.6066 2.3051 1.5694 1.5694 1.6959 1.6959 0.9612 0.9612 0.5196 0.5196
0.6399 0.5926 0.5926 0.5061 0.1225 0.3370 0.3370 0.2939 0.2939 0.2624
0.2016 0.1944 0.2463 0.2367 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60041141
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403777.26317313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49124459
PAW double counting = 61433.41355088 -59808.74110902
entropy T*S EENTRO = -0.00952361
eigenvalues EBANDS = -2427.86943238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99831080 eV
energy without entropy = -409.98878719 energy(sigma->0) = -409.99513626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17174
total energy-change (2. order) :-0.8286523E+00 (-0.9132598E-01)
number of electron 674.0000010 magnetization 16.7152935
augmentation part 200.0704622 magnetization 10.8977887
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.012076 electrons x Angstroem
Tr[quadrupol] -14400.404889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.283878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57897E+00 rms(broyden)= 0.57894E+00
rms(prec ) = 0.63879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
12.1974 1.6946 1.6946 2.2103 1.8330 1.8330 1.0627 1.0627 0.5193 0.5193
0.6283 0.6283 0.5513 0.5513 0.4544 0.1225 0.3704 0.2948 0.2948 0.3175
0.2627 0.2467 0.2016 0.1953 0.1935 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93618739
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403814.32564157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38480675
PAW double counting = 61286.00631833 -59661.40105744
entropy T*S EENTRO = -0.02521339
eigenvalues EBANDS = -2383.78208361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82696309 eV
energy without entropy = -410.80174969 energy(sigma->0) = -410.81855862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15766
total energy-change (2. order) :-0.9995983E+00 (-0.2078765E-01)
number of electron 674.0000010 magnetization 11.3084473
augmentation part 200.0014177 magnetization 7.4507763
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.167910 electrons x Angstroem
Tr[quadrupol] -14402.332010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000825 eV
added-field ion interaction -2.945147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55364E+00 rms(broyden)= 0.55363E+00
rms(prec ) = 0.58528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
15.0536 2.0082 1.9990 1.9990 1.6259 1.6259 1.1640 1.1640 0.6696 0.6696
0.5191 0.5191 0.5427 0.5427 0.4713 0.4420 0.1225 0.3309 0.2951 0.2951
0.2855 0.2658 0.2449 0.2016 0.1943 0.1855 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70634117
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403834.85395700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14764277
PAW double counting = 61276.61690272 -59652.73230569
entropy T*S EENTRO = -0.02644833
eigenvalues EBANDS = -2359.06445750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82656140 eV
energy without entropy = -411.80011308 energy(sigma->0) = -411.81774529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15539
total energy-change (2. order) :-0.1126426E+01 (-0.2026127E-01)
number of electron 674.0000010 magnetization 8.1828544
augmentation part 199.9710395 magnetization 6.4863775
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.359689 electrons x Angstroem
Tr[quadrupol] -14404.551520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003785 eV
added-field ion interaction -5.235776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49457E+00 rms(broyden)= 0.49456E+00
rms(prec ) = 0.50741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
16.8635 2.0630 2.0630 1.9273 1.5160 1.5160 1.2043 1.2043 0.7158 0.7158
0.5192 0.5192 0.5194 0.5194 0.5406 0.5406 0.1225 0.3306 0.2947 0.2947
0.2954 0.2954 0.2616 0.2444 0.2016 0.1943 0.1823 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41275266
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403855.29434286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75001593
PAW double counting = 61268.89233800 -59645.95468971
entropy T*S EENTRO = 0.00049287
eigenvalues EBANDS = -2335.13927499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95298765 eV
energy without entropy = -412.95348052 energy(sigma->0) = -412.95315194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13289
total energy-change (2. order) :-0.1048603E+01 (-0.4178400E-02)
number of electron 674.0000010 magnetization 7.0253329
augmentation part 199.9963484 magnetization 5.9385324
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.396502 electrons x Angstroem
Tr[quadrupol] -14404.671136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004599 eV
added-field ion interaction -19.967754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40503E+00 rms(broyden)= 0.40503E+00
rms(prec ) = 0.42980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
17.3568 2.0968 2.0968 1.9113 1.4576 1.4576 1.1964 1.1964 0.7321 0.7321
0.5193 0.5193 0.5930 0.5049 0.5049 0.5237 0.1225 0.3271 0.3078 0.3078
0.2951 0.2951 0.2581 0.2502 0.2266 0.2016 0.1942 0.1844 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.67995966
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403859.58582434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59934120
PAW double counting = 61248.07080825 -59625.40970662
entropy T*S EENTRO = 0.01621867
eigenvalues EBANDS = -2315.75210752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00159025 eV
energy without entropy = -414.01780892 energy(sigma->0) = -414.00699647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.2275698E+00 (-0.7830938E-03)
number of electron 674.0000010 magnetization 6.2002844
augmentation part 200.0088956 magnetization 5.2098681
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.389841 electrons x Angstroem
Tr[quadrupol] -14404.472397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004446 eV
added-field ion interaction -26.611068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35196E+00 rms(broyden)= 0.35196E+00
rms(prec ) = 0.38107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
17.7494 2.1652 2.1652 1.8990 1.3986 1.3986 1.1356 1.1356 0.6841 0.6841
0.6223 0.6223 0.6641 0.5195 0.5195 0.4779 0.4209 0.4209 0.1225 0.3302
0.2952 0.2952 0.2710 0.2710 0.2437 0.2016 0.2117 0.1944 0.1387 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.03679951
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403858.63020237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32880097
PAW double counting = 61242.85714575 -59620.28830725
entropy T*S EENTRO = 0.01761977
eigenvalues EBANDS = -2309.93073686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22916002 eV
energy without entropy = -414.24677979 energy(sigma->0) = -414.23503328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10537
total energy-change (2. order) :-0.1006248E+00 (-0.7508790E-03)
number of electron 674.0000010 magnetization 5.0057927
augmentation part 200.0206071 magnetization 4.0704861
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.446172 electrons x Angstroem
Tr[quadrupol] -14405.074164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005824 eV
added-field ion interaction -17.144289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28609E+00 rms(broyden)= 0.28609E+00
rms(prec ) = 0.29520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
19.3570 2.3310 2.3310 1.9292 1.4910 1.4910 1.1315 1.1315 1.1086 1.1086
0.7023 0.6586 0.6586 0.5193 0.5193 0.4989 0.4989 0.4010 0.1225 0.3514
0.2949 0.2949 0.3008 0.2902 0.2626 0.2442 0.2016 0.1943 0.1387 0.1838
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.50220024
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403855.11189425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17054769
PAW double counting = 61245.93601489 -59623.49592527
entropy T*S EENTRO = 0.01560085
eigenvalues EBANDS = -2322.72604945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32978486 eV
energy without entropy = -414.34538571 energy(sigma->0) = -414.33498514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11780
total energy-change (2. order) :-0.4384985E+00 (-0.1777207E-02)
number of electron 674.0000010 magnetization 4.0179447
augmentation part 200.0414574 magnetization 3.2360307
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.445320 electrons x Angstroem
Tr[quadrupol] -14405.168314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005802 eV
added-field ion interaction -10.468239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23912E+00 rms(broyden)= 0.23912E+00
rms(prec ) = 0.25505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
20.9914 2.5148 2.5148 1.8618 1.8618 1.6541 1.1531 1.1531 1.1407 1.1407
0.6908 0.6908 0.5193 0.5193 0.6054 0.6054 0.5273 0.4681 0.1225 0.3589
0.3504 0.2948 0.2948 0.2992 0.2715 0.2629 0.2432 0.2016 0.1943 0.1387
0.1837 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.17827326
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403842.79770935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65450669
PAW double counting = 61254.08375970 -59631.82195385
entropy T*S EENTRO = 0.00922815
eigenvalues EBANDS = -2341.45410841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76828336 eV
energy without entropy = -414.77751151 energy(sigma->0) = -414.77135941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12025
total energy-change (2. order) :-0.3233093E+00 (-0.1725484E-02)
number of electron 674.0000010 magnetization 3.5740867
augmentation part 200.0922008 magnetization 2.9631413
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.372308 electrons x Angstroem
Tr[quadrupol] -14404.163628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004055 eV
added-field ion interaction -18.749344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22740E+00 rms(broyden)= 0.22740E+00
rms(prec ) = 0.27285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
21.2525 2.7771 2.7771 1.8724 1.8724 1.4536 1.1615 1.1615 1.1163 1.1163
0.7143 0.7143 0.6408 0.6408 0.5193 0.5193 0.4737 0.4737 0.3787 0.3787
0.1225 0.2951 0.2951 0.3153 0.2878 0.2668 0.2616 0.2450 0.2016 0.1943
0.1387 0.1838 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.89891410
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403820.96017103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19383236
PAW double counting = 61281.05100024 -59659.15957167
entropy T*S EENTRO = 0.00558643
eigenvalues EBANDS = -2354.50090350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09159262 eV
energy without entropy = -415.09717906 energy(sigma->0) = -415.09345477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) : 0.2722335E-01 (-0.9201660E-03)
number of electron 674.0000010 magnetization 3.2670349
augmentation part 200.1176548 magnetization 2.7396541
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.349583 electrons x Angstroem
Tr[quadrupol] -14403.581141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003575 eV
added-field ion interaction -19.690953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14711E+00 rms(broyden)= 0.14711E+00
rms(prec ) = 0.16356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
21.9009 2.8323 2.8323 1.9115 1.9115 1.6847 1.1724 1.1724 1.0714 1.0714
0.7804 0.7804 0.6872 0.6872 0.5193 0.5193 0.5421 0.5421 0.4594 0.1225
0.3794 0.3520 0.2950 0.2950 0.2977 0.2977 0.2626 0.2544 0.2426 0.2016
0.1943 0.1387 0.1837 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.95778552
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403805.73978967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09592817
PAW double counting = 61307.79302529 -59686.20129521
entropy T*S EENTRO = 0.00361894
eigenvalues EBANDS = -2368.35336276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06436927 eV
energy without entropy = -415.06798821 energy(sigma->0) = -415.06557558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.3215105E+00 (-0.5469635E-03)
number of electron 674.0000010 magnetization 2.8616816
augmentation part 200.1279512 magnetization 2.3701781
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.325094 electrons x Angstroem
Tr[quadrupol] -14402.917338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003092 eV
added-field ion interaction -20.251482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11499E+00 rms(broyden)= 0.11498E+00
rms(prec ) = 0.11905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
22.4726 2.9097 2.9097 1.9570 1.8666 1.8666 1.1834 1.1834 1.0444 1.0444
0.8531 0.8531 0.6786 0.6786 0.5193 0.5193 0.5354 0.5354 0.5307 0.1225
0.3794 0.3794 0.2950 0.2950 0.3387 0.3215 0.2910 0.2641 0.2492 0.2442
0.2016 0.1943 0.1387 0.1837 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.39773987
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403790.17507283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71378383
PAW double counting = 61312.18447455 -59690.56663119
entropy T*S EENTRO = 0.00290113
eigenvalues EBANDS = -2383.32279559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38587979 eV
energy without entropy = -415.38878091 energy(sigma->0) = -415.38684683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.1518528E+00 (-0.2711794E-03)
number of electron 674.0000010 magnetization 2.2013963
augmentation part 200.1342130 magnetization 1.7738435
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.307457 electrons x Angstroem
Tr[quadrupol] -14402.614537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002765 eV
added-field ion interaction -19.152755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10208E+00 rms(broyden)= 0.10208E+00
rms(prec ) = 0.10706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
22.9759 3.1179 3.1179 2.1605 1.8078 1.8078 1.1926 1.1926 0.9529 0.9529
0.9906 0.9906 0.5193 0.5193 0.6505 0.6505 0.6400 0.6400 0.5345 0.4239
0.4239 0.1225 0.3593 0.2950 0.2950 0.3154 0.2930 0.2636 0.2563 0.2441
0.1387 0.2016 0.1943 0.2199 0.1837 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.49679261
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403780.69336795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53219135
PAW double counting = 61308.64713642 -59686.96549220
entropy T*S EENTRO = 0.00172597
eigenvalues EBANDS = -2393.93643925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53773261 eV
energy without entropy = -415.53945858 energy(sigma->0) = -415.53830794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.6343165E-01 (-0.4448139E-03)
number of electron 674.0000010 magnetization 1.3476005
augmentation part 200.1433814 magnetization 1.0395395
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.274616 electrons x Angstroem
Tr[quadrupol] -14402.144703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002206 eV
added-field ion interaction -17.106954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86617E-01 rms(broyden)= 0.86616E-01
rms(prec ) = 0.94020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
23.3276 3.3647 3.3647 2.2540 1.7774 1.7774 1.1951 1.1951 1.0456 1.0456
0.8983 0.8768 0.8768 0.6908 0.6577 0.6577 0.5193 0.5193 0.4938 0.4938
0.3910 0.3910 0.1225 0.2950 0.2950 0.3271 0.2948 0.2948 0.2640 0.2504
0.2431 0.1387 0.2016 0.1943 0.1838 0.1718 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.54315345
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403765.84131590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41859062
PAW double counting = 61308.32244843 -59686.60386630
entropy T*S EENTRO = 0.00013512
eigenvalues EBANDS = -2410.82003013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60116427 eV
energy without entropy = -415.60129938 energy(sigma->0) = -415.60120930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12152
total energy-change (2. order) :-0.6090814E-01 (-0.7968894E-03)
number of electron 674.0000010 magnetization 0.7167768
augmentation part 200.1573715 magnetization 0.5704872
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.226254 electrons x Angstroem
Tr[quadrupol] -14401.437439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001498 eV
added-field ion interaction -12.744187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52562E-01 rms(broyden)= 0.52559E-01
rms(prec ) = 0.57026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
23.7389 3.6258 3.6258 2.4296 1.7738 1.7738 1.1935 1.1935 1.1853 1.1853
1.0545 0.8920 0.8920 0.7081 0.6723 0.6723 0.5193 0.5193 0.5453 0.5453
0.4127 0.4127 0.1225 0.3569 0.2950 0.2950 0.3150 0.2929 0.2775 0.2638
0.2454 0.2437 0.2016 0.1943 0.1387 0.1837 0.1718 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.90662877
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403742.69464907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28200703
PAW double counting = 61315.72867827 -59694.02112665
entropy T*S EENTRO = -0.00160956
eigenvalues EBANDS = -2438.24172164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66207241 eV
energy without entropy = -415.66046284 energy(sigma->0) = -415.66153588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12435
total energy-change (2. order) :-0.1008400E+00 (-0.9364626E-03)
number of electron 674.0000010 magnetization 0.3170493
augmentation part 200.1727229 magnetization 0.2857445
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.159750 electrons x Angstroem
Tr[quadrupol] -14400.341298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction -8.044987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43216E-01 rms(broyden)= 0.43211E-01
rms(prec ) = 0.45268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
24.1368 3.5829 3.5829 2.8579 1.7725 1.7725 1.1925 1.1925 1.2520 1.2520
1.1185 0.9291 0.9291 0.7414 0.6883 0.6883 0.5193 0.5193 0.5728 0.5728
0.4776 0.3961 0.3961 0.1225 0.3412 0.2950 0.2950 0.3125 0.2982 0.2674
0.2645 0.2437 0.2437 0.2016 0.1943 0.1387 0.1837 0.1718 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60657995
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403712.11802616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10777840
PAW double counting = 61330.97467479 -59709.28295783
entropy T*S EENTRO = -0.00189101
eigenvalues EBANDS = -2473.42879098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76291239 eV
energy without entropy = -415.76102139 energy(sigma->0) = -415.76228206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12165
total energy-change (2. order) :-0.5603587E-01 (-0.8225252E-03)
number of electron 674.0000010 magnetization 0.1890997
augmentation part 200.1898615 magnetization 0.2136586
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.094924 electrons x Angstroem
Tr[quadrupol] -14399.195361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction -4.213905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40642E-01 rms(broyden)= 0.40638E-01
rms(prec ) = 0.41854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
24.4283 4.9273 2.8119 2.8119 1.7684 1.6987 1.6987 1.1923 1.1923 1.1396
1.1396 1.0030 1.0030 0.7296 0.7296 0.6973 0.6973 0.5193 0.5193 0.5485
0.5485 0.4188 0.4188 0.1225 0.3684 0.3319 0.2950 0.2950 0.2975 0.2975
0.2667 0.2633 0.2449 0.2424 0.2016 0.1943 0.1387 0.1837 0.1718 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43814506
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403682.91122226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99627070
PAW double counting = 61342.22643342 -59720.53049178
entropy T*S EENTRO = -0.00140537
eigenvalues EBANDS = -2506.41639846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81894826 eV
energy without entropy = -415.81754289 energy(sigma->0) = -415.81847980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11825
total energy-change (2. order) :-0.6164211E-01 (-0.6180959E-03)
number of electron 674.0000010 magnetization 0.1902851
augmentation part 200.2038194 magnetization 0.2106975
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.047885 electrons x Angstroem
Tr[quadrupol] -14398.229621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -1.840010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43989E-01 rms(broyden)= 0.43987E-01
rms(prec ) = 0.47210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
24.5121 5.9186 2.8033 2.8033 2.2638 1.6653 1.6653 1.1924 1.1924 1.0582
1.0582 1.0408 1.0408 0.8693 0.8693 0.5193 0.5193 0.6461 0.6461 0.5626
0.5626 0.5379 0.4328 0.4000 0.1225 0.3556 0.2950 0.2950 0.3200 0.2936
0.2936 0.2639 0.2599 0.2440 0.2427 0.2016 0.1943 0.1387 0.1837 0.1718
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81223645
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403660.96655021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89901026
PAW double counting = 61352.46516108 -59730.82136853
entropy T*S EENTRO = -0.00149335
eigenvalues EBANDS = -2530.64730652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88059037 eV
energy without entropy = -415.87909702 energy(sigma->0) = -415.88009259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11418
total energy-change (2. order) :-0.4697065E-01 (-0.3623812E-03)
number of electron 674.0000010 magnetization 0.0900345
augmentation part 200.2069703 magnetization 0.0892719
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.024411 electrons x Angstroem
Tr[quadrupol] -14397.677487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.792329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44309E-01 rms(broyden)= 0.44308E-01
rms(prec ) = 0.49278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
24.6221 7.3425 3.0426 3.0426 2.1420 1.6964 1.6964 1.1924 1.1924 1.1252
1.1252 0.9932 0.9932 0.9767 0.9767 0.6721 0.6721 0.5193 0.5193 0.6872
0.5578 0.5578 0.4271 0.3886 0.3886 0.1225 0.3333 0.2950 0.2950 0.3082
0.2967 0.2743 0.2633 0.2506 0.2452 0.2414 0.1387 0.2016 0.1943 0.1837
0.1718 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85996745
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403649.56026935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84269438
PAW double counting = 61356.08141626 -59734.46032296
entropy T*S EENTRO = -0.00153093
eigenvalues EBANDS = -2543.06923633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92756102 eV
energy without entropy = -415.92603009 energy(sigma->0) = -415.92705071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.6522328E-01 (-0.3686444E-03)
number of electron 674.0000010 magnetization -0.0665818
augmentation part 200.2039444 magnetization -0.0612124
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.013888 electrons x Angstroem
Tr[quadrupol] -14397.265244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.948013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28307E-01 rms(broyden)= 0.28307E-01
rms(prec ) = 0.30052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
24.7940 8.2520 3.2106 3.2106 2.1108 1.7005 1.7005 1.1925 1.1925 1.1531
1.1531 1.1420 0.9528 0.9528 0.9196 0.8053 0.5193 0.5193 0.6650 0.6650
0.6871 0.5395 0.5395 0.4125 0.4125 0.1225 0.3755 0.2950 0.2950 0.3308
0.2999 0.2999 0.1387 0.2707 0.2641 0.2482 0.2437 0.2416 0.2016 0.1943
0.1837 0.1718 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70429519
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403643.10723075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77908488
PAW double counting = 61351.39228472 -59729.75455118
entropy T*S EENTRO = -0.00148959
eigenvalues EBANDS = -2549.38489802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99278430 eV
energy without entropy = -415.99129471 energy(sigma->0) = -415.99228777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) :-0.5241779E-01 (-0.2070472E-03)
number of electron 674.0000010 magnetization -0.2209104
augmentation part 200.1987715 magnetization -0.1858537
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.026663 electrons x Angstroem
Tr[quadrupol] -14397.181556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -2.217780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20127E-01 rms(broyden)= 0.20126E-01
rms(prec ) = 0.21687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
24.9188 8.9993 3.3079 3.3079 2.2167 1.6919 1.6919 1.1925 1.1925 1.3161
1.2541 1.2541 0.9372 0.9372 0.8735 0.8735 0.8144 0.6676 0.6676 0.5193
0.5193 0.5439 0.5439 0.4415 0.3985 0.3985 0.1225 0.3467 0.3315 0.2950
0.2950 0.2992 0.2992 0.1387 0.2700 0.2638 0.2456 0.2456 0.2412 0.2016
0.1943 0.1837 0.1718 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43451286
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403643.37654028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73234563
PAW double counting = 61344.44105705 -59722.78818276
entropy T*S EENTRO = -0.00138532
eigenvalues EBANDS = -2547.86672972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04520209 eV
energy without entropy = -416.04381677 energy(sigma->0) = -416.04474031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.4968984E-01 (-0.1928403E-03)
number of electron 674.0000010 magnetization -0.3380177
augmentation part 200.1938445 magnetization -0.2712241
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.039573 electrons x Angstroem
Tr[quadrupol] -14397.224543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -2.347073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16379E-01 rms(broyden)= 0.16378E-01
rms(prec ) = 0.17738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
25.3687 8.5493 3.0541 2.3576 1.7383 1.7383 1.1542 1.1542 1.2159 1.2159
1.1978 1.1978 0.8992 0.8992 0.8630 0.6706 0.6706 0.5954 0.5126 0.4977
0.0907 0.4025 0.4025 0.1394 0.3473 0.3473 0.3161 0.3161 0.3002 0.3002
0.1724 0.1686 0.1840 0.2008 0.1946 0.2701 0.2606 0.2412 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30519412
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403644.90682576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68923502
PAW double counting = 61339.61970781 -59717.96650913
entropy T*S EENTRO = -0.00130035
eigenvalues EBANDS = -2546.21411408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09489192 eV
energy without entropy = -416.09359157 energy(sigma->0) = -416.09445847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.3254232E-01 (-0.1260258E-03)
number of electron 674.0000010 magnetization -0.2145502
augmentation part 200.1887130 magnetization -0.1218366
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.065718 electrons x Angstroem
Tr[quadrupol] -14397.423914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -3.309546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18343E-01 rms(broyden)= 0.18342E-01
rms(prec ) = 0.20293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
25.2162 9.0881 3.0991 2.3994 1.9095 1.9095 1.1753 1.1753 1.2172 1.2172
1.1122 1.1122 1.0342 0.8554 0.8554 0.6751 0.6751 0.6475 0.5518 0.5003
0.0938 0.4029 0.4029 0.4061 0.1393 0.3452 0.3250 0.3250 0.1725 0.1686
0.1840 0.2008 0.1947 0.2977 0.2977 0.2808 0.2707 0.2583 0.2456 0.2456
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34264086
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403650.24044782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66512572
PAW double counting = 61334.15614049 -59712.50926906
entropy T*S EENTRO = -0.00123991
eigenvalues EBANDS = -2539.92010497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12743424 eV
energy without entropy = -416.12619432 energy(sigma->0) = -416.12702093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.3326241E-01 (-0.5510116E-04)
number of electron 674.0000010 magnetization -0.1109866
augmentation part 200.1845859 magnetization -0.0448470
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.070987 electrons x Angstroem
Tr[quadrupol] -14397.412700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -3.151294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12157E-01 rms(broyden)= 0.12156E-01
rms(prec ) = 0.15362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
24.9783 10.4977 3.0845 2.6585 1.9321 1.9321 1.1740 1.1740 1.2504 1.2504
1.1583 1.1583 1.1179 0.9549 0.8568 0.8568 0.6677 0.6677 0.5671 0.5671
0.0835 0.4458 0.4458 0.4022 0.1397 0.3476 0.3476 0.3255 0.3255 0.1720
0.1686 0.1840 0.2008 0.1946 0.2990 0.2990 0.2771 0.2684 0.2578 0.2411
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50087233
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403650.76381337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64081500
PAW double counting = 61336.80604721 -59715.15756976
entropy T*S EENTRO = -0.00140133
eigenvalues EBANDS = -2539.56536718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16069664 eV
energy without entropy = -416.15929531 energy(sigma->0) = -416.16022953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.3304040E-01 (-0.6956769E-04)
number of electron 674.0000010 magnetization -0.1314531
augmentation part 200.1796444 magnetization -0.0904905
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.079639 electrons x Angstroem
Tr[quadrupol] -14397.439230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction -4.010603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68041E-02 rms(broyden)= 0.68034E-02
rms(prec ) = 0.77679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
25.0369 10.8468 2.9985 2.8608 1.8690 1.8690 1.1874 1.1874 1.2926 1.2926
1.1381 1.1381 1.0129 1.0129 0.8637 0.8637 0.6685 0.6685 0.5556 0.5556
0.0655 0.4891 0.4891 0.1398 0.3917 0.3917 0.1720 0.1686 0.1840 0.2010
0.1945 0.3479 0.3479 0.3200 0.3200 0.3032 0.3032 0.2724 0.2645 0.2570
0.2411 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64152462
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403653.07097577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61720693
PAW double counting = 61337.32246627 -59715.67393138
entropy T*S EENTRO = -0.00152558
eigenvalues EBANDS = -2536.40822257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19373704 eV
energy without entropy = -416.19221146 energy(sigma->0) = -416.19322851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9324
total energy-change (2. order) :-0.6066795E-02 (-0.8346742E-05)
number of electron 674.0000010 magnetization -0.1592575
augmentation part 200.1798113 magnetization -0.1158961
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.082818 electrons x Angstroem
Tr[quadrupol] -14397.425202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -4.911992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59640E-02 rms(broyden)= 0.59638E-02
rms(prec ) = 0.64571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
25.1654 11.1655 3.0101 3.0101 2.0990 1.1843 1.1843 1.6966 1.2958 1.2958
1.1437 1.1437 1.1027 0.9968 0.9968 0.8544 0.8544 0.6665 0.6665 0.5844
0.5844 0.0728 0.4522 0.4522 0.1394 0.3963 0.3726 0.1720 0.1686 0.1840
0.2010 0.1945 0.3428 0.3311 0.3005 0.3005 0.3099 0.3021 0.2721 0.2598
0.2537 0.2411 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74012033
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403653.70303114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61105943
PAW double counting = 61336.19023653 -59714.54107095
entropy T*S EENTRO = -0.00151234
eigenvalues EBANDS = -2534.87532615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19980384 eV
energy without entropy = -416.19829150 energy(sigma->0) = -416.19929973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9309
total energy-change (2. order) :-0.5007804E-02 (-0.9067258E-05)
number of electron 674.0000010 magnetization -0.1297782
augmentation part 200.1818721 magnetization -0.0838376
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.089193 electrons x Angstroem
Tr[quadrupol] -14397.559113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction -2.895020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83631E-02 rms(broyden)= 0.83629E-02
rms(prec ) = 0.10131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
17.0263 8.8493 2.9273 2.2248 1.3305 1.3305 1.8050 1.4351 1.4351 1.2076
1.2076 1.0455 1.0455 0.9019 0.7500 0.6343 0.6343 0.6081 0.5070 0.5070
0.0571 0.4043 0.3916 0.1361 0.3602 0.1710 0.1684 0.1838 0.1934 0.3245
0.3054 0.2990 0.2929 0.2929 0.2694 0.2320 0.2499 0.2438 0.2438 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75706110
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403654.05438155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60378795
PAW double counting = 61334.65039935 -59712.99927998
entropy T*S EENTRO = -0.00151227
eigenvalues EBANDS = -2536.54060669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20481164 eV
energy without entropy = -416.20329937 energy(sigma->0) = -416.20430755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8973
total energy-change (2. order) :-0.2739566E-02 (-0.6795149E-05)
number of electron 674.0000010 magnetization -0.0824349
augmentation part 200.1834360 magnetization -0.0460621
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.091839 electrons x Angstroem
Tr[quadrupol] -14397.611468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction -2.158870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65840E-02 rms(broyden)= 0.65838E-02
rms(prec ) = 0.80422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
16.7825 8.8437 3.2520 2.1407 1.4674 1.4674 1.8058 1.4946 1.4946 1.0834
1.0834 1.1418 1.1418 1.0162 0.7087 0.6262 0.6262 0.5976 0.5976 0.5316
0.0589 0.4160 0.1361 0.3810 0.1710 0.1684 0.1838 0.1933 0.3600 0.3343
0.3154 0.3154 0.3116 0.2933 0.2324 0.2812 0.2684 0.2437 0.2437 0.2470
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49319622
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403654.46597199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60121112
PAW double counting = 61334.27473488 -59712.62202515
entropy T*S EENTRO = -0.00152267
eigenvalues EBANDS = -2536.86689407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20755121 eV
energy without entropy = -416.20602854 energy(sigma->0) = -416.20704365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7614
total energy-change (2. order) :-0.8609554E-03 (-0.2748243E-05)
number of electron 674.0000010 magnetization -0.0525766
augmentation part 200.1829202 magnetization -0.0278706
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.093762 electrons x Angstroem
Tr[quadrupol] -14397.639531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -2.204092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39517E-02 rms(broyden)= 0.39516E-02
rms(prec ) = 0.48297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
16.5992 8.7970 3.4346 1.4929 1.4929 2.0440 1.7593 1.6209 1.6209 1.0542
1.0542 1.1467 1.1467 1.1317 0.8292 0.6469 0.6469 0.6324 0.5292 0.5292
0.0561 0.4554 0.4554 0.1364 0.3879 0.3500 0.3500 0.1711 0.1684 0.1937
0.1839 0.3380 0.3349 0.3087 0.2955 0.2329 0.2767 0.2684 0.2435 0.2435
0.2466 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44796463
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403655.31608833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60314359
PAW double counting = 61334.56349249 -59712.90993227
entropy T*S EENTRO = -0.00154374
eigenvalues EBANDS = -2535.97516897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20841216 eV
energy without entropy = -416.20686842 energy(sigma->0) = -416.20789758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6960
total energy-change (2. order) :-0.1915224E-03 (-0.1539062E-05)
number of electron 674.0000010 magnetization -0.0317409
augmentation part 200.1824083 magnetization -0.0147750
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.095603 electrons x Angstroem
Tr[quadrupol] -14397.652545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -2.532605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27994E-02 rms(broyden)= 0.27992E-02
rms(prec ) = 0.35024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
16.7452 8.9897 3.6808 2.0028 2.0028 1.4147 1.4147 1.7215 1.5548 1.2799
1.2799 1.0652 1.0652 0.9033 0.9033 0.7837 0.7837 0.5989 0.5989 0.6296
0.0554 0.5096 0.4282 0.4282 0.1361 0.3746 0.3758 0.1684 0.1711 0.1839
0.1939 0.3365 0.3154 0.3154 0.3110 0.2914 0.2764 0.2685 0.2330 0.2435
0.2435 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11944073
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403656.06556509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60562696
PAW double counting = 61334.72703134 -59713.07121379
entropy T*S EENTRO = -0.00154999
eigenvalues EBANDS = -2534.90209429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20860369 eV
energy without entropy = -416.20705370 energy(sigma->0) = -416.20808702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6923
total energy-change (2. order) :-0.3537553E-03 (-0.1486059E-05)
number of electron 674.0000010 magnetization -0.0236688
augmentation part 200.1820014 magnetization -0.0129051
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.097894 electrons x Angstroem
Tr[quadrupol] -14397.666820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction -2.885386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20904E-02 rms(broyden)= 0.20901E-02
rms(prec ) = 0.26984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
16.8374 9.4557 3.9757 2.1009 2.1009 1.3590 1.3590 1.7313 1.7313 1.3459
1.3459 1.1545 1.1545 0.9306 0.9306 0.7839 0.7839 0.6154 0.6154 0.6211
0.6211 0.0558 0.4356 0.4356 0.1358 0.3871 0.3713 0.1684 0.1711 0.1839
0.1939 0.3478 0.3128 0.3128 0.3180 0.2902 0.2978 0.2331 0.2745 0.2437
0.2437 0.2466 0.2466 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76664750
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403656.82858278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60750440
PAW double counting = 61334.68478798 -59713.02579498
entropy T*S EENTRO = -0.00155425
eigenvalues EBANDS = -2533.79168576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20895744 eV
energy without entropy = -416.20740319 energy(sigma->0) = -416.20843936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6698
total energy-change (2. order) :-0.4149995E-03 (-0.9750111E-06)
number of electron 674.0000010 magnetization -0.0109451
augmentation part 200.1819484 magnetization -0.0032808
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.099724 electrons x Angstroem
Tr[quadrupol] -14397.656455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -3.534368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16318E-02 rms(broyden)= 0.16315E-02
rms(prec ) = 0.21253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
12.5644 9.1377 3.7336 1.7206 1.7206 2.0718 2.0718 1.8302 1.4828 1.0263
1.0263 1.1797 0.9388 0.9388 0.7916 0.6517 0.5951 0.5951 0.5593 0.0535
0.4335 0.4335 0.1340 0.3781 0.3654 0.1684 0.1721 0.1842 0.2108 0.3353
0.3080 0.3080 0.2870 0.2796 0.2721 0.2653 0.2414 0.2482 0.2482 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11765411
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403657.30711287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60790043
PAW double counting = 61334.56425801 -59712.90386760
entropy T*S EENTRO = -0.00156211
eigenvalues EBANDS = -2532.66636286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20937244 eV
energy without entropy = -416.20781033 energy(sigma->0) = -416.20885174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6296
total energy-change (2. order) :-0.1375864E-03 (-0.3828126E-06)
number of electron 674.0000010 magnetization -0.0047557
augmentation part 200.1820124 magnetization -0.0004799
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100492 electrons x Angstroem
Tr[quadrupol] -14397.651455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -3.861446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10491E-02 rms(broyden)= 0.10487E-02
rms(prec ) = 0.13445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
12.2069 10.0358 3.9127 2.2172 2.2172 1.6924 1.6924 1.8710 1.4244 1.0261
1.0261 1.1715 0.9678 0.9678 0.8210 0.7794 0.5868 0.5868 0.5924 0.0512
0.4564 0.4564 0.1344 0.3851 0.1684 0.1720 0.3641 0.3505 0.1842 0.2106
0.3100 0.3100 0.3044 0.2796 0.2744 0.2675 0.2594 0.2412 0.2476 0.2476
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79057185
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403657.56167097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60814773
PAW double counting = 61334.62629211 -59712.96628715
entropy T*S EENTRO = -0.00156351
eigenvalues EBANDS = -2532.08472053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20951003 eV
energy without entropy = -416.20794651 energy(sigma->0) = -416.20898886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5046
total energy-change (2. order) :-0.2102254E-03 (-0.2808255E-06)
number of electron 674.0000010 magnetization -0.0018374
augmentation part 200.1820895 magnetization 0.0005768
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.101648 electrons x Angstroem
Tr[quadrupol] -14397.633256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -4.512411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86404E-03 rms(broyden)= 0.86349E-03
rms(prec ) = 0.10859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
12.1347 10.6076 3.9287 2.2736 2.2736 1.6631 1.6631 1.9206 1.5109 1.2548
1.0317 1.0317 1.0191 1.0191 0.9117 0.7868 0.6165 0.5775 0.5775 0.0511
0.4959 0.4304 0.4304 0.1348 0.3672 0.3672 0.1684 0.1722 0.1843 0.3173
0.3173 0.2065 0.3069 0.2158 0.2822 0.2822 0.2742 0.2679 0.2435 0.2474
0.2474 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13959970
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403657.84770134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60822109
PAW double counting = 61334.73279460 -59713.07421930
entropy T*S EENTRO = -0.00156338
eigenvalues EBANDS = -2531.14657207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20972025 eV
energy without entropy = -416.20815687 energy(sigma->0) = -416.20919912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5085
total energy-change (2. order) :-0.1814720E-03 (-0.2152828E-06)
number of electron 674.0000010 magnetization -0.0000705
augmentation part 200.1822449 magnetization 0.0013112
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.102383 electrons x Angstroem
Tr[quadrupol] -14397.610704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -5.155963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50569E-03 rms(broyden)= 0.50477E-03
rms(prec ) = 0.60667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
12.1683 10.8994 3.9901 2.4146 2.4146 1.6496 1.6496 1.9171 1.4828 1.4828
1.0165 1.0165 1.0138 1.0138 1.0226 0.8093 0.6716 0.5776 0.5776 0.5933
0.0531 0.4656 0.4656 0.1349 0.3768 0.3688 0.1685 0.1721 0.1899 0.1843
0.2122 0.3433 0.3223 0.3223 0.3060 0.2873 0.2684 0.2522 0.2522 0.2428
0.2471 0.2460 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49604407
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.03236831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60810320
PAW double counting = 61334.79772120 -59713.14009144
entropy T*S EENTRO = -0.00156137
eigenvalues EBANDS = -2530.31746952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20990172 eV
energy without entropy = -416.20834035 energy(sigma->0) = -416.20938127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3985
total energy-change (2. order) :-0.1175485E-03 (-0.1040715E-06)
number of electron 674.0000010 magnetization -0.0008850
augmentation part 200.1822452 magnetization -0.0000580
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.103030 electrons x Angstroem
Tr[quadrupol] -14397.585698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction -5.803384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41145E-03 rms(broyden)= 0.41035E-03
rms(prec ) = 0.52819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
12.1775 10.9078 4.0092 2.5489 2.5489 1.6449 1.6449 1.8924 1.7175 1.5325
1.0091 1.0091 1.0185 1.0185 0.9525 0.8991 0.7617 0.6137 0.5791 0.5791
0.0540 0.5037 0.4404 0.4404 0.1352 0.3768 0.3683 0.1684 0.1722 0.1788
0.1841 0.2123 0.3379 0.3192 0.3192 0.3021 0.2870 0.2763 0.2684 0.2523
0.2427 0.2486 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84861927
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.18595116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60819510
PAW double counting = 61334.84892973 -59713.19173609
entropy T*S EENTRO = -0.00156163
eigenvalues EBANDS = -2529.51623495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21001927 eV
energy without entropy = -416.20845765 energy(sigma->0) = -416.20949873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) :-0.1224391E-03 (-0.1170368E-06)
number of electron 674.0000010 magnetization -0.0027387
augmentation part 200.1822413 magnetization -0.0018770
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.102025 electrons x Angstroem
Tr[quadrupol] -14397.776136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction -2.093926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10752E-02 rms(broyden)= 0.10747E-02
rms(prec ) = 0.15571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
9.5008 9.5008 3.7448 2.9101 1.8280 1.7076 1.2300 1.2300 1.3216 1.3216
0.9553 0.9553 0.8141 0.8141 0.6957 0.6750 0.6750 0.5458 0.5458 0.0132
0.5623 0.4919 0.4105 0.3742 0.3452 0.1711 0.1685 0.1880 0.1880 0.1806
0.3211 0.3058 0.3009 0.2747 0.2689 0.2405 0.2439 0.2473 0.2473 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55808292
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.31008078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60824175
PAW double counting = 61334.84099437 -59713.18372198
entropy T*S EENTRO = -0.00156025
eigenvalues EBANDS = -2533.10181819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21014171 eV
energy without entropy = -416.20858146 energy(sigma->0) = -416.20962163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2582
total energy-change (2. order) :-0.5652077E-04 (-0.1190765E-07)
number of electron 674.0000010 magnetization -0.0024577
augmentation part 200.1822180 magnetization -0.0010926
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.101697 electrons x Angstroem
Tr[quadrupol] -14397.868179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction -0.266643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94867E-03 rms(broyden)= 0.94820E-03
rms(prec ) = 0.13710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
9.5293 9.5293 3.9178 2.8834 1.8325 1.6763 1.2265 1.2265 1.3751 1.3751
0.9848 0.9848 0.7940 0.7940 0.8467 0.7238 0.7238 0.5608 0.5608 0.5980
0.0176 0.5291 0.4714 0.4097 0.3727 0.3455 0.1685 0.1712 0.1803 0.1882
0.1882 0.3199 0.3065 0.3008 0.2747 0.2691 0.2390 0.2497 0.2467 0.2467
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38536812
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.29298136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60813569
PAW double counting = 61334.84986317 -59713.19278879
entropy T*S EENTRO = -0.00156081
eigenvalues EBANDS = -2534.94595471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21019823 eV
energy without entropy = -416.20863743 energy(sigma->0) = -416.20967796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2590
total energy-change (2. order) :-0.3316447E-04 (-0.1159630E-07)
number of electron 674.0000010 magnetization -0.0020570
augmentation part 200.1821677 magnetization -0.0009096
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.102423 electrons x Angstroem
Tr[quadrupol] -14397.920071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 0.648226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25646E-03 rms(broyden)= 0.25457E-03
rms(prec ) = 0.26700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
9.5236 9.5236 4.3436 2.9094 1.9438 1.8015 1.2614 1.2614 1.4001 1.4001
1.1061 0.9653 0.9653 0.7920 0.7920 0.8134 0.7626 0.0137 0.5594 0.5594
0.5802 0.5802 0.4799 0.4799 0.3841 0.1685 0.1713 0.1860 0.1860 0.1773
0.3628 0.3450 0.3185 0.3077 0.2997 0.2750 0.2691 0.2384 0.2500 0.2438
0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30023301
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.38647957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60828108
PAW double counting = 61334.81934418 -59713.16195383
entropy T*S EENTRO = -0.00156168
eigenvalues EBANDS = -2535.76781503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21023140 eV
energy without entropy = -416.20866972 energy(sigma->0) = -416.20971084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.9163952E-04 (-0.1207435E-06)
number of electron 674.0000010 magnetization -0.0009476
augmentation part 200.1820884 magnetization -0.0001266
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.103699 electrons x Angstroem
Tr[quadrupol] -14397.927077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 0.656303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10829E-02 rms(broyden)= 0.10825E-02
rms(prec ) = 0.15692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
9.5318 9.5318 4.8308 2.9164 2.0362 1.8369 1.2718 1.2718 1.3925 1.3925
1.2186 0.9723 0.9723 0.8265 0.8265 0.8661 0.7507 0.0076 0.5496 0.5496
0.5936 0.5936 0.5544 0.5253 0.4073 0.3755 0.1685 0.1713 0.1763 0.1858
0.1968 0.3446 0.3203 0.3181 0.3036 0.3002 0.2750 0.2688 0.2388 0.2502
0.2438 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30830168
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.50397224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60835840
PAW double counting = 61334.78853132 -59713.13097751
entropy T*S EENTRO = -0.00156521
eigenvalues EBANDS = -2535.65871991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21032304 eV
energy without entropy = -416.20875782 energy(sigma->0) = -416.20980130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2813
total energy-change (2. order) :-0.2849659E-04 (-0.2321674E-07)
number of electron 674.0000010 magnetization -0.0012710
augmentation part 200.1820851 magnetization -0.0007617
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.104050 electrons x Angstroem
Tr[quadrupol] -14397.914380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction 0.348076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89776E-03 rms(broyden)= 0.89726E-03
rms(prec ) = 0.13101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
9.5982 9.5982 5.4832 2.9209 2.1621 1.8352 1.2855 1.2855 1.4137 1.4137
1.2244 0.9857 0.9857 0.8688 0.8688 0.8627 0.0075 0.7498 0.5673 0.5673
0.6271 0.6271 0.5921 0.5222 0.4160 0.3875 0.1685 0.1713 0.1790 0.1851
0.2063 0.3517 0.3328 0.3328 0.3188 0.3101 0.2992 0.2753 0.2692 0.2381
0.2524 0.2433 0.2477 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00007288
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.56001955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60844014
PAW double counting = 61334.77967376 -59713.12207311
entropy T*S EENTRO = -0.00156483
eigenvalues EBANDS = -2535.29460128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21035153 eV
energy without entropy = -416.20878671 energy(sigma->0) = -416.20982992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2422
total energy-change (2. order) :-0.1838616E-04 (-0.7354189E-08)
number of electron 674.0000010 magnetization -0.0001364
augmentation part 200.1820992 magnetization 0.0003993
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.104231 electrons x Angstroem
Tr[quadrupol] -14397.900540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction 0.037698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71828E-03 rms(broyden)= 0.71765E-03
rms(prec ) = 0.10411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
10.4761 4.9431 2.7930 2.7930 2.0720 1.6153 1.4379 1.3535 1.2150 1.2150
1.0271 1.0271 0.8425 0.8425 0.8152 0.7095 0.0078 0.6046 0.5490 0.5490
0.4676 0.3918 0.3689 0.3689 0.1684 0.1718 0.1800 0.3472 0.2044 0.2136
0.3224 0.2996 0.2996 0.2994 0.2692 0.2692 0.2423 0.2470 0.2470 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68969317
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.58935320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60845276
PAW double counting = 61334.76641713 -59713.10881842
entropy T*S EENTRO = -0.00156408
eigenvalues EBANDS = -2534.95491772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21036992 eV
energy without entropy = -416.20880584 energy(sigma->0) = -416.20984856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2510
total energy-change (2. order) :-0.1680521E-04 (-0.1039575E-07)
number of electron 674.0000010 magnetization -0.0007507
augmentation part 200.1820787 magnetization -0.0004793
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.104526 electrons x Angstroem
Tr[quadrupol] -14397.886148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction -0.274062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70007E-03 rms(broyden)= 0.69943E-03
rms(prec ) = 0.10254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
10.4785 5.3331 3.0603 2.8391 1.8706 1.8706 1.5348 1.3564 1.2202 1.2202
1.1435 1.1435 0.9574 0.8078 0.8078 0.7166 0.0098 0.6484 0.5553 0.5553
0.5408 0.4304 0.3946 0.3651 0.3651 0.1682 0.1717 0.1783 0.1887 0.2038
0.3337 0.3087 0.2938 0.2938 0.2996 0.2691 0.2691 0.2410 0.2474 0.2474
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37793196
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.61603342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60853580
PAW double counting = 61334.77741776 -59713.11983623
entropy T*S EENTRO = -0.00156529
eigenvalues EBANDS = -2534.61655775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21038672 eV
energy without entropy = -416.20882143 energy(sigma->0) = -416.20986496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2713
total energy-change (2. order) :-0.3730314E-04 (-0.1967539E-07)
number of electron 674.0000010 magnetization -0.0008327
augmentation part 200.1821006 magnetization -0.0004750
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.104805 electrons x Angstroem
Tr[quadrupol] -14397.872643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction -0.587491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38069E-03 rms(broyden)= 0.37949E-03
rms(prec ) = 0.56122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
10.5035 5.9850 2.9391 2.8912 2.0721 2.0721 1.5445 1.4303 1.2676 1.2676
1.2355 1.0413 1.0413 0.8193 0.8193 0.7852 0.6919 0.0103 0.5992 0.5354
0.5354 0.4442 0.4087 0.3739 0.3739 0.1681 0.1812 0.1726 0.1758 0.2028
0.3558 0.3286 0.2939 0.2939 0.2984 0.2984 0.2649 0.2649 0.2409 0.2458
0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06450133
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.64648780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60851572
PAW double counting = 61334.77442694 -59713.11702210
entropy T*S EENTRO = -0.00156393
eigenvalues EBANDS = -2534.27251464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21042403 eV
energy without entropy = -416.20886010 energy(sigma->0) = -416.20990272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) :-0.2299828E-04 (-0.1242124E-07)
number of electron 674.0000010 magnetization -0.0010098
augmentation part 200.1821078 magnetization -0.0006589
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.105003 electrons x Angstroem
Tr[quadrupol] -14397.858117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -0.901886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15534E-03 rms(broyden)= 0.15239E-03
rms(prec ) = 0.21978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
10.5153 6.3846 3.0082 2.4858 2.4858 2.2715 1.5353 1.5353 1.2976 1.2976
1.2747 1.0628 1.0628 0.8738 0.8738 0.7852 0.6936 0.0101 0.5989 0.5580
0.5498 0.4490 0.4467 0.4063 0.3761 0.3761 0.1682 0.1805 0.1760 0.1723
0.2022 0.3547 0.3237 0.2959 0.2959 0.2984 0.2900 0.2649 0.2649 0.2416
0.2454 0.2478 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75010521
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.66442196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60852779
PAW double counting = 61334.77000721 -59713.11261561
entropy T*S EENTRO = -0.00156384
eigenvalues EBANDS = -2533.94020628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21044703 eV
energy without entropy = -416.20888318 energy(sigma->0) = -416.20992574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2482
total energy-change (2. order) :-0.1623316E-04 (-0.9960508E-08)
number of electron 674.0000010 magnetization -0.0009247
augmentation part 200.1821043 magnetization -0.0005682
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.105170 electrons x Angstroem
Tr[quadrupol] -14397.826640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -1.530891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10936E-03 rms(broyden)= 0.10515E-03
rms(prec ) = 0.14722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
10.6498 6.6513 3.0075 2.8336 2.8336 1.8277 1.8277 1.5439 1.3947 1.2592
1.2592 1.1360 1.1360 0.8800 0.8800 0.7838 0.7022 0.0099 0.6166 0.5877
0.5877 0.4918 0.4918 0.4385 0.4059 0.1682 0.1733 0.1746 0.1780 0.1998
0.3590 0.3590 0.3522 0.3242 0.2968 0.2968 0.2982 0.2765 0.2637 0.2637
0.2415 0.2451 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12109840
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.66718553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60852823
PAW double counting = 61334.76370894 -59713.10624116
entropy T*S EENTRO = -0.00156361
eigenvalues EBANDS = -2533.30852898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21046326 eV
energy without entropy = -416.20889965 energy(sigma->0) = -416.20994206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1224251E-04 (-0.6948167E-08)
number of electron 674.0000010 magnetization -0.0000886
augmentation part 200.1820997 magnetization 0.0002042
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.105326 electrons x Angstroem
Tr[quadrupol] -14397.810776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -1.847423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11453E-03 rms(broyden)= 0.11052E-03
rms(prec ) = 0.15824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
8.6290 5.5481 3.0693 2.9884 2.1823 1.4348 1.4348 1.5043 1.4212 1.4212
1.1324 0.9961 0.9118 0.9118 0.0087 0.7305 0.7305 0.6525 0.6157 0.6157
0.5439 0.4432 0.4168 0.1685 0.1900 0.1779 0.3738 0.3738 0.2156 0.3439
0.3191 0.3179 0.2987 0.2848 0.2848 0.2729 0.2430 0.2468 0.2549 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80456564
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.66243974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60851555
PAW double counting = 61334.75790789 -59713.10035822
entropy T*S EENTRO = -0.00156384
eigenvalues EBANDS = -2532.99682323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21047550 eV
energy without entropy = -416.20891166 energy(sigma->0) = -416.20995422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.6432463E-05 (-0.8048170E-08)
number of electron 674.0000010 magnetization -0.0000886
augmentation part 200.1820997 magnetization 0.0002042
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.105478 electrons x Angstroem
Tr[quadrupol] -14397.795904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -2.164786 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48720148
Ewald energy TEWEN = 353745.42908714
-Hartree energ DENC = -403658.67953848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60855102
PAW double counting = 61334.75126878 -59713.09370368
entropy T*S EENTRO = -0.00156367
eigenvalues EBANDS = -2532.66241783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21048193 eV
energy without entropy = -416.20891826 energy(sigma->0) = -416.20996071
--------------------------------------------------------------------------------------------------------
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 -73.8584 2 -73.8509 3 -73.8515 4 -73.8616 5 -73.8592
6 -73.8620 7 -73.8553 8 -73.8630 9 -73.8685 10 -73.8491
11 -73.8603 12 -73.8477 13 -73.8646 14 -73.8577 15 -73.8628
16 -73.8528 17 -74.3718 18 -74.3850 19 -74.3694 20 -74.3727
21 -74.3709 22 -74.3842 23 -74.3681 24 -74.3892 25 -74.3741
26 -74.3727 27 -74.3756 28 -74.3719 29 -74.3836 30 -74.3799
31 -74.3801 32 -74.3828 33 -74.3985 34 -74.3727 35 -74.3978
36 -74.3781 37 -74.3711 38 -74.3627 39 -74.3744 40 -74.3750
41 -74.3739 42 -74.3727 43 -74.3753 44 -74.3726 45 -74.3589
46 -74.3738 47 -74.3993 48 -74.3657 49 -73.8742 50 -73.8454
51 -73.8881 52 -73.8569 53 -73.9195 54 -73.8292 55 -73.8682
56 -73.8600 57 -73.8593 58 -73.8563 59 -73.8577 60 -73.8543
61 -73.8689 62 -73.8948 63 -73.8423 64 -73.8655 65 -38.8877
66 -40.0056 67 -39.7316 68 -40.1587 69 -76.7470 70 -76.3786
71 -76.3364 72 -76.3079 73 -95.1016
E-fermi : -0.2069 XC(G=0): -5.1321 alpha+bet : -5.3870
Fermi energy: -0.2069185247
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4512 1.00000
2 -21.0357 1.00000
3 -20.8932 1.00000
4 -20.0140 1.00000
5 -11.5338 1.00000
6 -9.8499 1.00000
7 -9.7863 1.00000
8 -8.7169 1.00000
9 -8.4437 1.00000
10 -7.9729 1.00000
11 -7.9690 1.00000
12 -7.9677 1.00000
13 -7.9668 1.00000
14 -7.9645 1.00000
15 -7.9600 1.00000
16 -7.3398 1.00000
17 -7.2849 1.00000
18 -7.0404 1.00000
19 -7.0382 1.00000
20 -7.0354 1.00000
21 -6.9189 1.00000
22 -6.8983 1.00000
23 -6.8949 1.00000
24 -6.8943 1.00000
25 -6.8908 1.00000
26 -6.8779 1.00000
27 -6.8761 1.00000
28 -6.8735 1.00000
29 -6.8711 1.00000
30 -6.8505 1.00000
31 -6.6167 1.00000
32 -6.4757 1.00000
33 -6.4342 1.00000
34 -6.4322 1.00000
35 -6.4276 1.00000
36 -6.1577 1.00000
37 -6.1350 1.00000
38 -6.1327 1.00000
39 -6.1296 1.00000
40 -6.1269 1.00000
41 -6.1251 1.00000
42 -6.1243 1.00000
43 -6.1215 1.00000
44 -6.1208 1.00000
45 -6.1191 1.00000
46 -6.1174 1.00000
47 -6.1144 1.00000
48 -6.1129 1.00000
49 -6.1104 1.00000
50 -6.1082 1.00000
51 -6.0298 1.00000
52 -6.0238 1.00000
53 -6.0213 1.00000
54 -5.9698 1.00000
55 -5.9662 1.00000
56 -5.9635 1.00000
57 -5.9613 1.00000
58 -5.9597 1.00000
59 -5.9570 1.00000
60 -5.8135 1.00000
61 -5.7731 1.00000
62 -5.7681 1.00000
63 -5.7650 1.00000
64 -5.7622 1.00000
65 -5.7578 1.00000
66 -5.6489 1.00000
67 -5.6457 1.00000
68 -5.6418 1.00000
69 -5.6401 1.00000
70 -5.6375 1.00000
71 -5.6359 1.00000
72 -5.3912 1.00000
73 -5.2968 1.00000
74 -5.2962 1.00000
75 -5.2920 1.00000
76 -5.2906 1.00000
77 -5.2890 1.00000
78 -5.2720 1.00000
79 -5.2084 1.00000
80 -5.1973 1.00000
81 -5.1915 1.00000
82 -5.1547 1.00000
83 -5.1429 1.00000
84 -5.1312 1.00000
85 -5.1281 1.00000
86 -5.1267 1.00000
87 -5.1145 1.00000
88 -5.0932 1.00000
89 -5.0907 1.00000
90 -5.0877 1.00000
91 -5.0869 1.00000
92 -5.0856 1.00000
93 -5.0698 1.00000
94 -5.0258 1.00000
95 -4.6931 1.00000
96 -4.6913 1.00000
97 -4.6820 1.00000
98 -4.6755 1.00000
99 -4.6746 1.00000
100 -4.6697 1.00000
101 -4.6316 1.00000
102 -4.6277 1.00000
103 -4.6253 1.00000
104 -4.6215 1.00000
105 -4.6193 1.00000
106 -4.6182 1.00000
107 -4.6158 1.00000
108 -4.6156 1.00000
109 -4.6147 1.00000
110 -4.6131 1.00000
111 -4.6070 1.00000
112 -4.5890 1.00000
113 -4.4968 1.00000
114 -4.4893 1.00000
115 -4.4859 1.00000
116 -4.4844 1.00000
117 -4.4816 1.00000
118 -4.4810 1.00000
119 -4.2390 1.00000
120 -4.2201 1.00000
121 -4.1998 1.00000
122 -4.1995 1.00000
123 -4.1947 1.00000
124 -4.1862 1.00000
125 -4.1831 1.00000
126 -4.1800 1.00000
127 -4.1763 1.00000
128 -4.1124 1.00000
129 -4.1100 1.00000
130 -4.1042 1.00000
131 -4.0678 1.00000
132 -4.0520 1.00000
133 -4.0452 1.00000
134 -4.0390 1.00000
135 -4.0367 1.00000
136 -4.0282 1.00000
137 -4.0276 1.00000
138 -3.9875 1.00000
139 -3.8962 1.00000
140 -3.8911 1.00000
141 -3.8907 1.00000
142 -3.8865 1.00000
143 -3.8816 1.00000
144 -3.8773 1.00000
145 -3.8728 1.00000
146 -3.8724 1.00000
147 -3.8451 1.00000
148 -3.7619 1.00000
149 -3.7598 1.00000
150 -3.6687 1.00000
151 -3.6627 1.00000
152 -3.6583 1.00000
153 -3.6555 1.00000
154 -3.6517 1.00000
155 -3.6468 1.00000
156 -3.5733 1.00000
157 -3.5697 1.00000
158 -3.5594 1.00000
159 -3.5464 1.00000
160 -3.4093 1.00000
161 -3.4057 1.00000
162 -3.4016 1.00000
163 -3.3999 1.00000
164 -3.3956 1.00000
165 -3.3951 1.00000
166 -3.3124 1.00000
167 -3.2996 1.00000
168 -3.2992 1.00000
169 -3.2919 1.00000
170 -3.2876 1.00000
171 -3.2838 1.00000
172 -3.2772 1.00000
173 -3.2524 1.00000
174 -3.2470 1.00000
175 -3.2293 1.00000
176 -3.2259 1.00000
177 -3.2144 1.00000
178 -3.2138 1.00000
179 -3.2090 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71723
E6 (eV) : -19.9422
E8 (eV) : -17.7751
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389222.38032388647.86390************ -371.92259 -188.46698 -31.67053
Hartree399491.97484399032.62016************ -266.71415 -168.01541 15.50500
E(xc) -2990.84363 -2991.06504 -3009.45233 -0.44538 -0.29665 -0.18670
Local ************************806827.49607 622.93550 353.67486 8.59487
n-local 308.51796 304.99869 241.54524 1.44320 3.37288 0.34911
augment 3335.99833 3337.28898 3450.20315 0.16125 -1.06303 -0.27716
Kinetic 9862.35725 9866.09981 10154.31375 14.31424 0.49832 7.94154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69044 -39.61914 -26.72960 0.02082 0.00980 -0.01354
-------------------------------------------------------------------------------------
Total -67.52010 -66.07729 -0.05466 -0.20711 -0.28620 0.24259
in kB -34.97926 -34.23180 -0.02832 -0.10729 -0.14827 0.12567
external pressure = -23.08 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
11.086898920 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449100 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412150 0.000000000 0.000000000 0.034420550
length of vectors
11.086898920 11.086898927 29.052412150 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00211 6.36543 0.01811 0.001954 -0.000790 -0.008615
9.61885 8.76637 0.01598 0.002081 -0.001757 -0.004683
8.23243 6.36657 0.01685 0.001536 -0.000675 -0.008966
6.84464 8.76662 0.02525 0.000874 -0.001610 -0.006254
12.38748 3.96438 0.01954 0.002174 -0.000355 -0.007182
11.00384 1.56233 0.03026 0.001304 -0.000362 -0.004244
9.61791 3.96417 0.02018 0.001418 -0.000296 -0.009077
2.68877 1.56536 0.01946 0.001023 0.000978 -0.008537
15.16065 8.76612 0.03098 0.002024 -0.001119 -0.004525
13.77260 6.36713 0.01597 0.002988 -0.000702 -0.004939
12.38771 8.76580 0.02330 0.002312 -0.000900 -0.004925
5.45947 6.36631 0.01468 0.002023 0.000402 -0.007597
8.23121 1.56259 0.02561 0.001853 -0.000726 -0.006422
6.84684 3.96367 0.01814 0.001381 -0.000300 -0.012553
5.45998 1.56283 0.02338 0.001182 -0.000648 -0.009602
4.07344 3.96407 0.01337 0.000599 -0.000913 -0.011645
12.38803 7.16077 2.31583 0.001953 -0.000674 -0.007399
11.00329 4.75743 2.31462 0.000845 -0.000856 -0.012580
9.61831 7.16398 2.31148 -0.000658 -0.003456 -0.004460
13.77445 4.76007 2.30621 -0.000488 -0.000434 -0.008211
11.00339 9.56116 2.32203 0.001659 0.000823 -0.007595
4.07610 2.36113 2.31544 -0.002245 -0.000185 -0.011930
8.23379 9.56578 2.31257 -0.001575 -0.001029 -0.010332
12.39228 2.35782 2.32049 -0.006786 0.003355 -0.004472
8.23098 4.76028 2.30966 -0.001754 -0.000233 -0.008855
6.84353 7.16069 2.31285 0.001256 -0.000656 -0.003836
5.45805 4.75932 2.30403 -0.002313 -0.000602 -0.016093
15.16062 7.15888 2.31635 0.000616 0.000212 -0.003768
9.61866 2.35620 2.32055 -0.000609 0.002467 -0.008321
13.77377 9.56039 2.32551 0.001750 -0.000268 -0.006358
6.84541 2.35876 2.31824 0.001794 0.000735 -0.011387
16.54709 9.55455 2.33372 -0.001224 -0.000542 -0.006042
5.45943 3.15127 4.56618 -0.001403 -0.001778 -0.015113
4.06862 5.55283 4.55349 -0.000774 -0.000596 -0.002683
2.68238 3.15205 4.57021 -0.007617 -0.001591 -0.014369
12.38365 5.55089 4.56557 -0.001540 0.001617 -0.008447
6.84645 0.75613 4.58386 -0.001460 0.000238 -0.009890
11.00230 7.95652 4.57739 -0.001544 -0.001882 -0.009340
4.07234 0.75768 4.57858 -0.002701 -0.003842 -0.011593
13.77342 7.96131 4.57570 -0.000866 -0.000772 -0.005680
9.62034 5.55283 4.56252 -0.012870 0.005632 0.006868
8.23888 3.15135 4.56757 -0.000315 0.001561 -0.013515
6.84343 5.55518 4.55484 0.003113 0.007411 0.003009
11.00348 3.14760 4.57700 -0.005281 0.004045 -0.004633
8.23091 7.96953 4.55983 0.000494 -0.019410 0.016682
1.29920 0.75415 4.58319 -0.000715 -0.002578 -0.010511
5.45883 7.94884 4.59087 -0.000221 -0.000751 -0.004470
9.61796 0.75226 4.58831 0.001269 -0.001377 -0.007883
6.84524 3.93526 6.83308 -0.017826 0.001345 -0.040607
5.45606 1.54313 6.88049 -0.000721 -0.002748 -0.011707
4.05298 3.93528 6.83509 -0.004981 -0.009044 -0.020839
8.23064 1.54794 6.88581 -0.000180 -0.003683 -0.026888
5.45217 6.34492 6.85315 0.004098 0.000908 -0.010840
15.15283 8.75363 6.88924 -0.001105 -0.002915 -0.006154
13.75184 6.35770 6.84018 0.000062 -0.003493 -0.003896
12.38335 8.75520 6.88281 -0.001171 -0.002138 -0.007872
2.67936 1.54393 6.88007 -0.001713 -0.001069 -0.013259
12.37769 3.94908 6.87320 0.000425 0.000003 -0.007507
10.99789 1.54907 6.88696 -0.005003 0.000894 -0.009224
9.62034 3.94753 6.87275 0.027472 -0.004578 -0.086489
9.61552 8.75602 6.87557 -0.009534 -0.013322 -0.010946
8.24386 6.36637 6.82783 -0.006672 0.034204 -0.042319
6.84578 8.75500 6.88075 0.003570 -0.014316 -0.009527
11.00018 6.35285 6.87352 -0.012056 -0.004240 -0.002759
8.24323 3.78626 9.68050 0.069716 -0.377051 0.165465
8.29030 5.45237 8.81767 0.410449 0.615350 0.092073
5.54320 4.89537 9.60481 0.073598 0.054258 0.048017
4.68937 6.19578 9.60069 -0.083229 0.061157 0.132884
7.71083 4.96918 9.46973 -0.525759 -0.365502 -0.099261
4.73431 5.29869 9.22472 -0.018275 0.089790 0.029093
8.50226 3.28658 10.72415 -0.119351 -0.091880 0.087348
6.39207 4.39005 11.57141 0.753893 -0.021877 0.125095
7.83038 4.55375 11.33778 -0.522223 0.085134 0.073092
-----------------------------------------------------------------------------------
total drift: -0.000425 0.000156 0.006342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9277071154 eV
energy without entropy= -453.9261434458 energy(sigma->0) = -453.92718589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 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 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.198 7.837
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.216 7.803
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.210 7.802
61 0.376 0.216 7.201 7.793
62 0.383 0.225 7.216 7.825
63 0.374 0.213 7.205 7.793
64 0.375 0.216 7.203 7.794
65 1.000 0.785 0.352 2.137
66 1.145 0.676 0.337 2.158
67 1.159 0.641 0.350 2.150
68 1.179 0.629 0.353 2.161
69 0.152 0.631 0.000 0.783
70 0.147 0.639 0.000 0.787
71 0.153 0.628 0.000 0.781
72 0.154 0.623 0.000 0.778
73 0.528 0.673 0.093 1.294
--------------------------------------------------
tot 29.31 21.54 462.34 513.19
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): 6652.618
User time (sec): 5093.498
System time (sec): 1559.120
Elapsed time (sec): 6658.007
Maximum memory used (kb): 218544.
Average memory used (kb): N/A
Minor page faults: 220185
Major page faults: 7
Voluntary context switches: 3728