iterations/neb2_max2_image05_iter2_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 2024.10.01 11:35:59
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 8 2.77 3 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 6 2.77 1 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 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 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 2.78 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 21 2.80 17 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 2.80 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 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.76 36 2.77 28 2.77 27 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 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
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 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
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 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 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 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 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 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 23 2.77 30 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 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 49 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 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
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 55 2.77
38 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 2.77 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 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 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 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77
62 2.77 45 2.78 64 2.80 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.328 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.78 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 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 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 32 2.77 40 2.77 48 2.78 53 2.78 46 2.78
28 2.78 26 2.78 63 2.79 54 2.80
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 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 51 2.80 62 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 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 2.80
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 0.162 0.660 0.236- 47 2.78 54 2.78 49 2.78 63 2.79 51 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 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 2.82
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- 52 2.77 60 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.29 64 2.76 61 2.76 63 2.77 41 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.80
36 2.81
65 0.575 0.365 0.330- 71 1.11 66 1.96 73 2.07
66 0.466 0.555 0.305- 69 0.97 65 1.96 62 2.29 60 2.78
67 0.244 0.509 0.331- 70 0.98 68 1.54
68 0.102 0.645 0.330- 70 0.97 67 1.54
69 0.411 0.555 0.331- 66 0.97
70 0.151 0.553 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.367- 65 1.11
72 0.347 0.459 0.395-
73 0.464 0.481 0.387- 65 2.07
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660830070 0.662980290 0.000669170
0.411043570 0.913044560 0.000580140
0.410975280 0.663080810 0.000638390
0.160811530 0.913072280 0.000911770
0.910822470 0.412892530 0.000708270
0.911128480 0.162723450 0.001056930
0.661037480 0.412885430 0.000746090
0.160963280 0.163024640 0.000666070
0.910902780 0.913010970 0.001107170
0.910629010 0.663154270 0.000577290
0.660794980 0.912987640 0.000825330
0.160875750 0.663041580 0.000551220
0.661011670 0.162764750 0.000911460
0.411121590 0.412836170 0.000692900
0.411068110 0.162787400 0.000838490
0.160957510 0.412870250 0.000507830
0.744425630 0.745776160 0.079741900
0.744675010 0.495461940 0.079739280
0.494393030 0.746128130 0.079636010
0.994502380 0.495742490 0.079411570
0.494548120 0.995751520 0.079961260
0.244649530 0.245858860 0.079702770
0.244556790 0.996184400 0.079659010
0.994993600 0.245507770 0.079906340
0.494493290 0.495818030 0.079599150
0.244357110 0.745802820 0.079688060
0.244488070 0.495689350 0.079398590
0.994652540 0.745568790 0.079774900
0.744932100 0.245338520 0.079909300
0.744474710 0.995688290 0.080077570
0.494570450 0.245655040 0.079856530
0.994978970 0.995025810 0.080380510
0.328383070 0.328247420 0.157261000
0.077883970 0.578293620 0.156785630
0.077796290 0.328257960 0.157335560
0.827894440 0.578054780 0.157183620
0.578131110 0.078745870 0.157811680
0.578014150 0.828621500 0.157605310
0.327852580 0.078843180 0.157639730
0.827731490 0.829110490 0.157533170
0.578405730 0.578323590 0.157221490
0.579015220 0.328215300 0.157332330
0.328073260 0.578519620 0.156982330
0.828424040 0.327842270 0.157639370
0.327562260 0.829612090 0.157157670
0.077942090 0.078441820 0.157800130
0.078530700 0.827654040 0.158146020
0.828361220 0.078279230 0.157975070
0.412859990 0.409804100 0.235571250
0.411757660 0.160807640 0.236858210
0.160762820 0.409635110 0.235258750
0.661725790 0.161182910 0.237080340
0.161556470 0.660477600 0.236113960
0.910909740 0.911629400 0.237177480
0.909306340 0.662089040 0.235450060
0.660983610 0.911825920 0.236939580
0.161281390 0.160708150 0.236856210
0.910679530 0.411214880 0.236616100
0.911238620 0.161294260 0.237111810
0.661861230 0.411202350 0.236908660
0.411355320 0.911636830 0.236706930
0.412101450 0.662608140 0.235321470
0.161723620 0.911604200 0.236893160
0.661270270 0.661567980 0.236631540
0.575105400 0.364959180 0.330174180
0.466486750 0.554658950 0.305458940
0.243981240 0.509228450 0.330984270
0.101585060 0.645230920 0.330294460
0.410741630 0.555095670 0.331477330
0.151260860 0.552536220 0.316827160
0.596023790 0.341944380 0.367312830
0.347335610 0.458675710 0.395283980
0.463603450 0.481483710 0.386631380
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 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)
0.66083007 0.66298029 0.00066917
0.41104357 0.91304456 0.00058014
0.41097528 0.66308081 0.00063839
0.16081153 0.91307228 0.00091177
0.91082247 0.41289253 0.00070827
0.91112848 0.16272345 0.00105693
0.66103748 0.41288543 0.00074609
0.16096328 0.16302464 0.00066607
0.91090278 0.91301097 0.00110717
0.91062901 0.66315427 0.00057729
0.66079498 0.91298764 0.00082533
0.16087575 0.66304158 0.00055122
0.66101167 0.16276475 0.00091146
0.41112159 0.41283617 0.00069290
0.41106811 0.16278740 0.00083849
0.16095751 0.41287025 0.00050783
0.74442563 0.74577616 0.07974190
0.74467501 0.49546194 0.07973928
0.49439303 0.74612813 0.07963601
0.99450238 0.49574249 0.07941157
0.49454812 0.99575152 0.07996126
0.24464953 0.24585886 0.07970277
0.24455679 0.99618440 0.07965901
0.99499360 0.24550777 0.07990634
0.49449329 0.49581803 0.07959915
0.24435711 0.74580282 0.07968806
0.24448807 0.49568935 0.07939859
0.99465254 0.74556879 0.07977490
0.74493210 0.24533852 0.07990930
0.74447471 0.99568829 0.08007757
0.49457045 0.24565504 0.07985653
0.99497897 0.99502581 0.08038051
0.32838307 0.32824742 0.15726100
0.07788397 0.57829362 0.15678563
0.07779629 0.32825796 0.15733556
0.82789444 0.57805478 0.15718362
0.57813111 0.07874587 0.15781168
0.57801415 0.82862150 0.15760531
0.32785258 0.07884318 0.15763973
0.82773149 0.82911049 0.15753317
0.57840573 0.57832359 0.15722149
0.57901522 0.32821530 0.15733233
0.32807326 0.57851962 0.15698233
0.82842404 0.32784227 0.15763937
0.32756226 0.82961209 0.15715767
0.07794209 0.07844182 0.15780013
0.07853070 0.82765404 0.15814602
0.82836122 0.07827923 0.15797507
0.41285999 0.40980410 0.23557125
0.41175766 0.16080764 0.23685821
0.16076282 0.40963511 0.23525875
0.66172579 0.16118291 0.23708034
0.16155647 0.66047760 0.23611396
0.91090974 0.91162940 0.23717748
0.90930634 0.66208904 0.23545006
0.66098361 0.91182592 0.23693958
0.16128139 0.16070815 0.23685621
0.91067953 0.41121488 0.23661610
0.91123862 0.16129426 0.23711181
0.66186123 0.41120235 0.23690866
0.41135532 0.91163683 0.23670693
0.41210145 0.66260814 0.23532147
0.16172362 0.91160420 0.23689316
0.66127027 0.66156798 0.23663154
0.57510540 0.36495918 0.33017418
0.46648675 0.55465895 0.30545894
0.24398124 0.50922845 0.33098427
0.10158506 0.64523092 0.33029446
0.41074163 0.55509567 0.33147733
0.15126086 0.55253622 0.31682716
0.59602379 0.34194438 0.36731283
0.34733561 0.45867571 0.39528398
0.46360345 0.48148371 0.38663138
position of ions in cartesian coordinates (Angst):
11.00175360 6.36562930 0.01944100
9.61861447 8.76663046 0.01685447
8.23219604 6.36659445 0.01854677
6.84447082 8.76689661 0.02648912
12.38704529 3.96440260 0.02057695
11.00363845 1.56239511 0.03070637
9.61766502 3.96433443 0.02167571
2.68830239 1.56528699 0.01935094
15.16031677 8.76630794 0.03216596
13.77221363 6.36729978 0.01677167
12.38726756 8.76608394 0.02397783
5.45915038 6.36621778 0.01601427
8.23084762 1.56279165 0.02648011
6.84659975 3.96386146 0.02013042
5.45987421 1.56300913 0.02436016
4.07324482 3.96418868 0.01475369
12.38754380 7.16059685 2.31669456
11.00270453 4.75719579 2.31661844
9.61740878 7.16397630 2.31361820
13.77407052 4.75988950 2.30709767
11.00290279 9.56074434 2.32306749
4.07531065 2.36062276 2.31555774
8.23367385 9.56490065 2.31428640
12.39235321 2.35725176 2.32147194
8.23093907 4.76061480 2.31254732
6.84348249 7.16085283 2.31513037
5.45844315 4.75937927 2.30672057
15.16063470 7.15860578 2.31765329
9.61900843 2.35562670 2.32155793
13.77346310 9.56013723 2.32644658
6.84502875 2.35866578 2.32002483
16.54710607 9.55377640 2.33524772
5.46037273 3.15167951 4.56881141
4.06923291 5.55250717 4.55500077
2.68220087 3.15178071 4.57097756
12.38319913 5.55021394 4.56656334
6.84620486 0.75608133 4.58480999
11.00180547 7.95603939 4.57881445
4.07193154 0.75701565 4.57981443
13.77310705 7.96073444 4.57671861
9.61863317 5.55279493 4.56766355
8.23892797 3.15137111 4.57088372
6.84430908 5.55467711 4.56071537
11.00203045 3.14778945 4.57980397
8.23056199 7.96555057 4.56580942
1.29897430 0.75316198 4.58447444
5.45871992 7.94675028 4.59452338
9.61789398 0.75160087 4.58955687
6.84906509 3.93474893 6.84391308
5.45654448 1.54400039 6.88130237
4.05315248 3.93312637 6.83483420
8.22999615 1.54760356 6.88775579
5.45248416 6.34159963 6.85968012
15.15273527 8.75304275 6.89057794
13.75164427 6.35707193 6.84039222
12.38291895 8.75492964 6.88366637
2.67898790 1.54304513 6.88124427
12.37616057 3.94829459 6.87426849
10.99693692 1.54867269 6.88867007
9.61746778 3.94817428 6.88276807
9.61426713 8.75311409 6.87690732
8.24206155 6.36205609 6.83665637
6.84644484 8.75280079 6.88231776
10.99880498 6.35206896 6.87471706
8.39926801 3.50416880 9.59235641
8.24661504 5.32557803 8.87431907
5.52787729 4.88937543 9.61589148
4.70306801 6.19520808 9.59585083
7.63099546 5.32977121 9.63021606
4.73997023 5.30519656 9.20459328
8.50360672 3.28319137 10.67132378
6.39352020 4.40399147 11.48395316
7.80900497 4.62298330 11.23257426
--------------------------------------------------------------------------------------------------------
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 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4224683E+04 (-0.2538748E+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] -14354.907835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849882
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -404287.13761863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77781389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00187021
eigenvalues EBANDS = 2474.04078782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.68322208 eV
energy without entropy = 4224.68509228 energy(sigma->0) = 4224.68384548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4329061E+04 (-0.3928556E+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] -14354.907835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849882
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -404287.13761863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77781389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00326983
eigenvalues EBANDS = -1855.02525167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.37767738 eV
energy without entropy = -104.38094721 energy(sigma->0) = -104.37876732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3218264E+03 (-0.3015313E+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] -14354.907835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849882
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -404287.13761863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77781389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00687577
eigenvalues EBANDS = -2176.85524689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.20406665 eV
energy without entropy = -426.21094242 energy(sigma->0) = -426.20635857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.8512197E+01 (-0.8408481E+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] -14354.907835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849882
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -404287.13761863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77781389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00955761
eigenvalues EBANDS = -2185.37012579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71626371 eV
energy without entropy = -434.72582133 energy(sigma->0) = -434.71944959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2901443E+00 (-0.2893041E+00)
number of electron 674.0000009 magnetization 69.7828080
augmentation part 188.6888212 magnetization 54.6512113
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14354.907835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99032E+01 rms(broyden)= 0.99028E+01
rms(prec ) = 0.99718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849882
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -404287.13761863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77781389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00972474
eigenvalues EBANDS = -2185.66043719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00640799 eV
energy without entropy = -435.01613273 energy(sigma->0) = -435.00964957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5731145E+02 (-0.1150183E+02)
number of electron 674.0000010 magnetization 66.5613023
augmentation part 198.5389156 magnetization 47.9493230
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.151745 electrons x Angstroem
Tr[quadrupol] -14345.580591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000674 eV
added-field ion interaction 1.297619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67934E+01 rms(broyden)= 0.67932E+01
rms(prec ) = 0.70114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94926885
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403555.06758001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.15192575
PAW double counting = 52027.28858430 -50318.45627817
entropy T*S EENTRO = 0.00182149
eigenvalues EBANDS = -2780.05638196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.69495306 eV
energy without entropy = -377.69677455 energy(sigma->0) = -377.69556022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) :-0.1500664E+03 (-0.1847025E+02)
number of electron 674.0000009 magnetization 63.7535806
augmentation part 193.3762071 magnetization 52.2444319
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.359123 electrons x Angstroem
Tr[quadrupol] -14366.271217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162821 eV
added-field ion interaction -41.289943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95575E+01 rms(broyden)= 0.95573E+01
rms(prec ) = 0.11139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
1.3755 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.19955970
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -404332.82990665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38316090
PAW double counting = 56991.60523020 -55327.56422491
entropy T*S EENTRO = -0.01567689
eigenvalues EBANDS = -2051.03315228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.76132326 eV
energy without entropy = -527.74564637 energy(sigma->0) = -527.75609763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.7214804E+02 (-0.8475555E+01)
number of electron 674.0000010 magnetization 62.3370529
augmentation part 199.3537746 magnetization 48.9532578
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.384618 electrons x Angstroem
Tr[quadrupol] -14360.213391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166359 eV
added-field ion interaction 70.195510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69421E+01 rms(broyden)= 0.69415E+01
rms(prec ) = 0.87593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
1.6438 0.4796 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.68147491
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403823.28400030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81247278
PAW double counting = 59992.10609623 -58361.61494376
entropy T*S EENTRO = -0.01083082
eigenvalues EBANDS = -2570.79724273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.61328700 eV
energy without entropy = -455.60245618 energy(sigma->0) = -455.60967673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.1402225E+02 (-0.4258048E+01)
number of electron 674.0000009 magnetization 60.2254203
augmentation part 200.4516640 magnetization 49.2601589
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.033666 electrons x Angstroem
Tr[quadrupol] -14348.691595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120995 eV
added-field ion interaction -53.796888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65040E+01 rms(broyden)= 0.65035E+01
rms(prec ) = 0.90769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
2.0159 0.7145 0.3017 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.73444017
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403624.41500350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26673547
PAW double counting = 60911.87499856 -59290.95320131
entropy T*S EENTRO = -0.00305723
eigenvalues EBANDS = -2622.58963171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.59103288 eV
energy without entropy = -441.58797565 energy(sigma->0) = -441.59001380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.4447009E+02 (-0.4402520E+01)
number of electron 674.0000010 magnetization 58.0348439
augmentation part 201.1627609 magnetization 40.2279252
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.099208 electrons x Angstroem
Tr[quadrupol] -14361.933593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035348 eV
added-field ion interaction 35.636799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44466E+01 rms(broyden)= 0.44463E+01
rms(prec ) = 0.53320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.2362 0.7824 0.3584 0.2624 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.25377424
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403858.36476849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56523595
PAW double counting = 61778.37531251 -60164.58622523
entropy T*S EENTRO = 0.00750725
eigenvalues EBANDS = -2426.86546802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.12094511 eV
energy without entropy = -397.12845236 energy(sigma->0) = -397.12344753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9620
total energy-change (2. order) : 0.1965948E+02 (-0.7886463E+00)
number of electron 674.0000010 magnetization 57.0182324
augmentation part 200.9338939 magnetization 41.7541490
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.162072 electrons x Angstroem
Tr[quadrupol] -14361.568610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000768 eV
added-field ion interaction 4.287325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27716E+01 rms(broyden)= 0.27716E+01
rms(prec ) = 0.31452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.9500 0.8151 0.8151 0.2848 0.2848 0.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93888037
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403923.18400417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.24650410
PAW double counting = 62364.41421982 -60754.02615144
entropy T*S EENTRO = 0.01277509
eigenvalues EBANDS = -2308.35737107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.46146061 eV
energy without entropy = -377.47423570 energy(sigma->0) = -377.46571898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.2680271E+01 (-0.5270858E+00)
number of electron 674.0000010 magnetization 56.0051990
augmentation part 201.0272810 magnetization 40.6564302
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.125082 electrons x Angstroem
Tr[quadrupol] -14358.979826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction 1.069616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21586E+01 rms(broyden)= 0.21585E+01
rms(prec ) = 0.25291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.8734 0.8869 0.8869 0.3936 0.2660 0.2660 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72148178
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403878.79750039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65918544
PAW double counting = 61745.15214138 -60126.17315528
entropy T*S EENTRO = -0.00873778
eigenvalues EBANDS = -2356.82829187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.78119006 eV
energy without entropy = -374.77245228 energy(sigma->0) = -374.77827747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.6110958E-01 (-0.2373189E+00)
number of electron 674.0000010 magnetization 54.7113559
augmentation part 200.8496091 magnetization 38.6592565
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.032657 electrons x Angstroem
Tr[quadrupol] -14358.425862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -0.376698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13832E+01 rms(broyden)= 0.13832E+01
rms(prec ) = 0.14642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
1.9564 0.9168 0.9168 0.6258 0.2764 0.2764 0.1101 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27559384
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403869.60845444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56110055
PAW double counting = 61680.48393459 -60059.83120087
entropy T*S EENTRO = -0.00083436
eigenvalues EBANDS = -2364.09390647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.72008048 eV
energy without entropy = -374.71924612 energy(sigma->0) = -374.71980236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.2380438E+01 (-0.1087470E+00)
number of electron 674.0000010 magnetization 53.1905050
augmentation part 200.8375702 magnetization 36.9939576
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.236295 electrons x Angstroem
Tr[quadrupol] -14358.323272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001633 eV
added-field ion interaction -3.430674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.12773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
1.9958 0.9626 0.9626 0.6102 0.1101 0.3078 0.3078 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22001635
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403876.34043339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27221591
PAW double counting = 61826.80019475 -60207.17236717
entropy T*S EENTRO = -0.01527803
eigenvalues EBANDS = -2353.35855322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.10051810 eV
energy without entropy = -377.08524008 energy(sigma->0) = -377.09542543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.4616608E+01 (-0.1071755E+00)
number of electron 674.0000010 magnetization 50.6646442
augmentation part 200.7593200 magnetization 34.3548845
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.259198 electrons x Angstroem
Tr[quadrupol] -14358.595967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001965 eV
added-field ion interaction -3.763196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11337E+01 rms(broyden)= 0.11336E+01
rms(prec ) = 0.12870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
2.0183 1.0980 1.0980 0.6272 0.6272 0.4262 0.2746 0.2746 0.1101 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88716240
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403892.21270814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40742652
PAW double counting = 61880.99358487 -60261.29164217
entropy T*S EENTRO = 0.00160935
eigenvalues EBANDS = -2338.99624588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.71712636 eV
energy without entropy = -381.71873571 energy(sigma->0) = -381.71766281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11582
total energy-change (2. order) :-0.6055647E+01 (-0.2571193E+00)
number of electron 674.0000010 magnetization 47.6899454
augmentation part 200.4479034 magnetization 32.1822087
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.073661 electrons x Angstroem
Tr[quadrupol] -14359.383357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -1.069454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10063E+01 rms(broyden)= 0.10062E+01
rms(prec ) = 0.10577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.0663 1.3885 1.3885 0.9515 0.5701 0.5701 0.2791 0.2791 0.1101 0.2338
0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58271104
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403925.17429863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.84420986
PAW double counting = 61842.04139824 -60220.92807722
entropy T*S EENTRO = 0.00222882
eigenvalues EBANDS = -2312.63463187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.77277307 eV
energy without entropy = -387.77500190 energy(sigma->0) = -387.77351602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.5194708E+01 (-0.1528270E+00)
number of electron 674.0000010 magnetization 46.0898269
augmentation part 200.2415484 magnetization 31.2656942
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.056295 electrons x Angstroem
Tr[quadrupol] -14359.875208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 0.817332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87011E+00 rms(broyden)= 0.87009E+00
rms(prec ) = 0.93273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.0831 1.4309 1.4309 1.0098 0.5247 0.5247 0.4834 0.1101 0.2768 0.2768
0.2370 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46956285
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403949.06207293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.64853263
PAW double counting = 61790.81219237 -60168.47079280
entropy T*S EENTRO = -0.00320866
eigenvalues EBANDS = -2293.85538162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.96748147 eV
energy without entropy = -392.96427281 energy(sigma->0) = -392.96641192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.1137323E+01 (-0.3721787E-01)
number of electron 674.0000010 magnetization 43.4316580
augmentation part 200.1951516 magnetization 28.9083063
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.021670 electrons x Angstroem
Tr[quadrupol] -14359.822634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.314621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74454E+00 rms(broyden)= 0.74453E+00
rms(prec ) = 0.77745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
1.9913 1.9913 1.0533 1.0533 0.7274 0.7274 0.5816 0.1101 0.2771 0.2771
0.2877 0.2278 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96693052
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403951.08491758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.14949681
PAW double counting = 61751.54662515 -60128.62877688
entropy T*S EENTRO = -0.00324610
eigenvalues EBANDS = -2292.54460270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.10480410 eV
energy without entropy = -394.10155799 energy(sigma->0) = -394.10372206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2892552E+01 (-0.7412495E-01)
number of electron 674.0000010 magnetization 41.5541510
augmentation part 200.1698916 magnetization 27.8472025
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.023824 electrons x Angstroem
Tr[quadrupol] -14359.688936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.132643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66684E+00 rms(broyden)= 0.66683E+00
rms(prec ) = 0.70468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
2.1785 2.1785 0.9611 0.9611 0.8296 0.8296 0.5423 0.3923 0.1101 0.2790
0.2790 0.2526 0.2012 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51966419
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403949.36817041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.39866983
PAW double counting = 61653.34488668 -60029.18246124
entropy T*S EENTRO = -0.00464002
eigenvalues EBANDS = -2296.19899218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.99735647 eV
energy without entropy = -396.99271645 energy(sigma->0) = -396.99580980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2047260E+01 (-0.3983538E-01)
number of electron 674.0000010 magnetization 40.8892926
augmentation part 200.1504705 magnetization 27.8881353
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.053807 electrons x Angstroem
Tr[quadrupol] -14359.727967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -1.904970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60036E+00 rms(broyden)= 0.60035E+00
rms(prec ) = 0.62928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.1784 2.1784 0.9761 0.9761 0.8604 0.8604 0.4572 0.4572 0.1101 0.2822
0.2822 0.2469 0.2469 0.2157 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74726846
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403950.13345218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94240157
PAW double counting = 61602.72929741 -59977.93700124
entropy T*S EENTRO = -0.01474251
eigenvalues EBANDS = -2294.87207480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.04461660 eV
energy without entropy = -399.02987409 energy(sigma->0) = -399.03970243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.6254179E+00 (-0.6770511E-02)
number of electron 674.0000010 magnetization 38.3979001
augmentation part 200.1454553 magnetization 25.6976467
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.059629 electrons x Angstroem
Tr[quadrupol] -14359.823766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -2.822751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57768E+00 rms(broyden)= 0.57768E+00
rms(prec ) = 0.59904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.2559 2.2559 1.1455 1.1455 0.9982 0.9982 0.5453 0.5453 0.5660 0.1101
0.2778 0.2778 0.3157 0.2453 0.2006 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82946824
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403950.88290734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.42187654
PAW double counting = 61601.59400392 -59976.81573348
entropy T*S EENTRO = -0.01874605
eigenvalues EBANDS = -2293.29168304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.67003452 eV
energy without entropy = -399.65128847 energy(sigma->0) = -399.66378583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) :-0.2052655E+01 (-0.4549212E-01)
number of electron 674.0000010 magnetization 33.5175589
augmentation part 200.1276050 magnetization 21.9150124
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.058004 electrons x Angstroem
Tr[quadrupol] -14360.162695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -3.091942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55584E+00 rms(broyden)= 0.55583E+00
rms(prec ) = 0.57171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
3.3400 1.9978 1.4090 1.4090 0.9593 0.9593 0.6632 0.6042 0.6042 0.1101
0.3510 0.2784 0.2784 0.2634 0.2366 0.1999 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56028321
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403954.97771145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.77892402
PAW double counting = 61612.13317590 -59987.66560565
entropy T*S EENTRO = -0.02106661
eigenvalues EBANDS = -2289.02437524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72268913 eV
energy without entropy = -401.70162252 energy(sigma->0) = -401.71566693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13869
total energy-change (2. order) :-0.3584719E+01 (-0.1377828E+00)
number of electron 674.0000010 magnetization 28.2619013
augmentation part 200.0797918 magnetization 18.4989106
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063233 electrons x Angstroem
Tr[quadrupol] -14360.557101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -3.182037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52732E+00 rms(broyden)= 0.52730E+00
rms(prec ) = 0.55544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
4.8050 2.0786 1.5004 1.5004 0.9113 0.9113 0.7355 0.6524 0.6524 0.4758
0.1101 0.2777 0.2777 0.3200 0.2543 0.2306 0.2008 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47016996
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403955.95441628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93858544
PAW double counting = 61587.82923362 -59963.61322553
entropy T*S EENTRO = -0.01313099
eigenvalues EBANDS = -2288.45831086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.30740794 eV
energy without entropy = -405.29427695 energy(sigma->0) = -405.30303094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14171
total energy-change (2. order) :-0.3685074E+01 (-0.1356418E+00)
number of electron 674.0000010 magnetization 23.2923986
augmentation part 199.9961569 magnetization 15.6321451
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.085919 electrons x Angstroem
Tr[quadrupol] -14360.668835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -4.067308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61197E+00 rms(broyden)= 0.61195E+00
rms(prec ) = 0.66486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
6.6222 2.0888 1.5699 1.5699 0.9451 0.9451 0.6723 0.6723 0.6924 0.5017
0.1101 0.3654 0.2782 0.2782 0.2824 0.2478 0.2154 0.2008 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58479948
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403946.12369507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91910684
PAW double counting = 61511.38490430 -59887.04929206
entropy T*S EENTRO = -0.02363838
eigenvalues EBANDS = -2298.17835414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99248235 eV
energy without entropy = -408.96884397 energy(sigma->0) = -408.98460289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13561
total energy-change (2. order) :-0.2119067E+01 (-0.8882389E-01)
number of electron 674.0000010 magnetization 21.5398549
augmentation part 199.9886712 magnetization 16.0508739
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.104564 electrons x Angstroem
Tr[quadrupol] -14360.686860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction -4.325955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58718E+00 rms(broyden)= 0.58717E+00
rms(prec ) = 0.62852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9531
7.0158 2.0746 1.5938 1.5938 0.9771 0.9771 0.6850 0.6850 0.6420 0.4128
0.4128 0.1101 0.2793 0.2793 0.3002 0.2543 0.2205 0.2033 0.1987 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32604883
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403931.11619883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99526611
PAW double counting = 61448.55126819 -59824.39365114
entropy T*S EENTRO = -0.02945487
eigenvalues EBANDS = -2312.93851397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11154902 eV
energy without entropy = -411.08209415 energy(sigma->0) = -411.10173073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.8638526E+00 (-0.9599188E-02)
number of electron 674.0000010 magnetization 22.6012656
augmentation part 199.9815079 magnetization 18.0563297
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108929 electrons x Angstroem
Tr[quadrupol] -14360.689701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -4.181552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59136E+00 rms(broyden)= 0.59135E+00
rms(prec ) = 0.62663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
6.9075 2.0868 1.5480 1.5480 0.9346 0.9346 0.5237 0.6598 0.6598 0.6770
0.5143 0.5143 0.1101 0.2783 0.2783 0.3143 0.2577 0.2346 0.2004 0.2100
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47042440
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403924.68455146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10413377
PAW double counting = 61438.24972536 -59814.33646106
entropy T*S EENTRO = -0.02500476
eigenvalues EBANDS = -2319.24735457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97540163 eV
energy without entropy = -411.95039687 energy(sigma->0) = -411.96706671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) : 0.1115605E+00 (-0.2749241E-02)
number of electron 674.0000010 magnetization 25.3460487
augmentation part 199.9897884 magnetization 20.1238382
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.102756 electrons x Angstroem
Tr[quadrupol] -14360.758624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -3.637982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55526E+00 rms(broyden)= 0.55526E+00
rms(prec ) = 0.58570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
6.6998 1.8278 2.0648 1.5074 1.5074 0.9123 0.9123 0.6643 0.6766 0.6766
0.6205 0.6205 0.1101 0.3574 0.2779 0.2779 0.3113 0.2547 0.2382 0.2006
0.2101 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01403301
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403929.46117573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23430004
PAW double counting = 61443.71979659 -59819.64588334
entropy T*S EENTRO = -0.02997192
eigenvalues EBANDS = -2315.18862643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86384111 eV
energy without entropy = -411.83386919 energy(sigma->0) = -411.85385047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) : 0.3882610E+00 (-0.8222639E-02)
number of electron 674.0000010 magnetization 27.7732284
augmentation part 199.9880129 magnetization 20.9056758
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.096273 electrons x Angstroem
Tr[quadrupol] -14360.889736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -3.121215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50686E+00 rms(broyden)= 0.50685E+00
rms(prec ) = 0.53394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
6.5972 3.0984 2.0368 1.4941 1.4941 0.9441 0.9441 0.6735 0.6735 0.6988
0.6988 0.6392 0.4157 0.1101 0.2780 0.2780 0.3237 0.2755 0.2575 0.2362
0.2006 0.2099 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53083743
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403938.33653544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74393247
PAW double counting = 61475.01391810 -59850.99520595
entropy T*S EENTRO = -0.02580458
eigenvalues EBANDS = -2306.90040878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47558009 eV
energy without entropy = -411.44977550 energy(sigma->0) = -411.46697856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) : 0.2694576E-01 (-0.5144359E-02)
number of electron 674.0000010 magnetization 33.0912035
augmentation part 199.9994556 magnetization 24.9630855
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.100084 electrons x Angstroem
Tr[quadrupol] -14360.912556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -3.543367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49458E+00 rms(broyden)= 0.49457E+00
rms(prec ) = 0.52069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
6.4491 5.6861 1.9771 1.4905 1.4905 1.0924 1.0924 0.7758 0.7758 0.6580
0.6580 0.5669 0.5669 0.1101 0.3582 0.2781 0.2781 0.3071 0.2562 0.2375
0.2102 0.2005 0.1796 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10866332
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403941.30753918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91686693
PAW double counting = 61507.01404336 -59883.33842504
entropy T*S EENTRO = -0.01613014
eigenvalues EBANDS = -2303.31980026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44863433 eV
energy without entropy = -411.43250419 energy(sigma->0) = -411.44325762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13126
total energy-change (2. order) : 0.3009396E+00 (-0.1792773E-01)
number of electron 674.0000010 magnetization 32.4896175
augmentation part 200.0264343 magnetization 22.6100101
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108760 electrons x Angstroem
Tr[quadrupol] -14360.919989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -4.175058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62424E+00 rms(broyden)= 0.62423E+00
rms(prec ) = 0.64008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
6.5984 4.9613 1.9852 1.4779 1.4779 1.0914 1.0914 0.7810 0.7810 0.6600
0.6600 0.5726 0.5726 0.1559 0.1101 0.3562 0.2781 0.2781 0.3066 0.2560
0.2376 0.2102 0.2005 0.1796 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47691900
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403940.29859322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60825394
PAW double counting = 61571.69903097 -59949.04414452
entropy T*S EENTRO = -0.00718767
eigenvalues EBANDS = -2303.07565989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14769471 eV
energy without entropy = -411.14050704 energy(sigma->0) = -411.14529882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) :-0.2180172E+00 (-0.5589037E-03)
number of electron 674.0000010 magnetization 20.6511544
augmentation part 200.0243852 magnetization 10.9106163
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.106917 electrons x Angstroem
Tr[quadrupol] -14360.905960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction -4.104296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60389E+00 rms(broyden)= 0.60389E+00
rms(prec ) = 0.61999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
8.6192 2.0312 2.0312 2.0178 1.5255 1.5255 1.1629 1.1629 0.8041 0.8041
0.6634 0.6634 0.5832 0.5832 0.1101 0.3759 0.2781 0.2781 0.3200 0.2967
0.2547 0.2376 0.2101 0.2006 0.1798 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54769256
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403939.31779218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35365223
PAW double counting = 61564.74742510 -59942.01766314
entropy T*S EENTRO = -0.00802924
eigenvalues EBANDS = -2304.16468388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36571187 eV
energy without entropy = -411.35768263 energy(sigma->0) = -411.36303546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16389
total energy-change (2. order) :-0.1209583E+01 (-0.7323011E-01)
number of electron 674.0000010 magnetization 11.5880773
augmentation part 200.0606182 magnetization 6.4313468
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.074799 electrons x Angstroem
Tr[quadrupol] -14360.148816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -2.871369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51861E+00 rms(broyden)= 0.51858E+00
rms(prec ) = 0.52524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
13.5477 2.2814 2.2814 2.0633 1.5419 1.5419 1.2733 1.2733 0.7700 0.7700
0.6699 0.6699 0.6237 0.6237 0.5103 0.1101 0.3545 0.2780 0.2780 0.3101
0.2728 0.2569 0.2373 0.2101 0.2006 0.1796 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78079044
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403893.48651095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56993366
PAW double counting = 61428.05411803 -59805.14823519
entropy T*S EENTRO = -0.03186288
eigenvalues EBANDS = -2350.80721451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57529472 eV
energy without entropy = -412.54343184 energy(sigma->0) = -412.56467376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15902
total energy-change (2. order) : 0.1918967E-01 (-0.3314052E-01)
number of electron 674.0000010 magnetization 5.3405635
augmentation part 200.0821619 magnetization 3.7112907
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.037075 electrons x Angstroem
Tr[quadrupol] -14359.377407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.870131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48826E+00 rms(broyden)= 0.48823E+00
rms(prec ) = 0.49420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
16.3287 2.2746 2.2746 2.0948 1.5821 1.5821 1.2461 1.2461 0.7491 0.7491
0.6901 0.6901 0.6127 0.6127 0.5182 0.1101 0.2781 0.2781 0.3541 0.3294
0.2951 0.2628 0.2398 0.2398 0.2101 0.2006 0.1797 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78215265
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403854.60208100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31493970
PAW double counting = 61350.43984356 -59727.71183524
entropy T*S EENTRO = 0.00909617
eigenvalues EBANDS = -2391.28190755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.55610505 eV
energy without entropy = -412.56520122 energy(sigma->0) = -412.55913711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14496
total energy-change (2. order) :-0.8792669E+00 (-0.1302689E-01)
number of electron 674.0000010 magnetization 5.3862070
augmentation part 200.1054412 magnetization 4.5401585
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.018979 electrons x Angstroem
Tr[quadrupol] -14358.883315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.445423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28599E+00 rms(broyden)= 0.28598E+00
rms(prec ) = 0.29298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
16.2761 2.2799 2.2799 2.0925 1.5807 1.5807 1.2450 1.2450 0.7466 0.7466
0.6893 0.6893 0.6086 0.6086 0.5171 0.1101 0.3519 0.2781 0.2781 0.3239
0.2899 0.2623 0.2330 0.2330 0.2102 0.2006 0.1798 0.1832 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20688973
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403832.35479844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33517598
PAW double counting = 61310.39663585 -59687.63106908
entropy T*S EENTRO = 0.00835147
eigenvalues EBANDS = -2413.89024409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43537191 eV
energy without entropy = -413.44372338 energy(sigma->0) = -413.43815573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.2427599E+00 (-0.2230236E-03)
number of electron 674.0000010 magnetization 5.9255023
augmentation part 200.1043894 magnetization 5.0926120
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.018875 electrons x Angstroem
Tr[quadrupol] -14358.856972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.442989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27339E+00 rms(broyden)= 0.27339E+00
rms(prec ) = 0.28005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
16.9790 2.4287 2.4287 1.9437 1.6573 1.6573 1.2438 1.2438 0.8370 0.8370
0.7059 0.7059 0.6453 0.6453 0.6641 0.6641 0.5155 0.1101 0.3597 0.2781
0.2781 0.3125 0.2945 0.2571 0.2493 0.2377 0.2101 0.2006 0.1796 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20932442
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403831.40243653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08791135
PAW double counting = 61316.59628317 -59693.86061783
entropy T*S EENTRO = 0.00796279
eigenvalues EBANDS = -2414.81024588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67813184 eV
energy without entropy = -413.68609464 energy(sigma->0) = -413.68078611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12990
total energy-change (2. order) :-0.5257995E+00 (-0.1973610E-02)
number of electron 674.0000010 magnetization 4.2695112
augmentation part 200.1250599 magnetization 3.4295578
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.005480 electrons x Angstroem
Tr[quadrupol] -14358.575580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.128609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25319E+00 rms(broyden)= 0.25319E+00
rms(prec ) = 0.26326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
19.0771 2.3537 2.3537 1.9042 1.9042 1.6845 1.2677 1.2677 1.0075 1.0075
0.7055 0.7055 0.6579 0.6579 0.6387 0.6387 0.5150 0.1101 0.3697 0.2781
0.2781 0.3398 0.3060 0.2614 0.2515 0.2379 0.2006 0.2101 0.2273 0.1796
0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52371364
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403819.95022207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43965692
PAW double counting = 61371.97406783 -59749.81994360
entropy T*S EENTRO = 0.00931741
eigenvalues EBANDS = -2425.87420819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20393139 eV
energy without entropy = -414.21324879 energy(sigma->0) = -414.20703719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14198
total energy-change (2. order) :-0.4906366E+00 (-0.3330115E-02)
number of electron 674.0000010 magnetization 2.1751731
augmentation part 200.1677380 magnetization 1.6586820
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.020164 electrons x Angstroem
Tr[quadrupol] -14358.010262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.352915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16997E+00 rms(broyden)= 0.16996E+00
rms(prec ) = 0.17940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
21.0596 2.1256 2.1256 2.1640 2.1640 1.5473 1.3951 1.3951 1.0288 1.0288
0.7284 0.7284 0.6464 0.6464 0.6406 0.6406 0.5789 0.4889 0.1101 0.3581
0.2781 0.2781 0.3097 0.2844 0.2526 0.2526 0.2374 0.2101 0.2006 0.1796
0.1832 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00522623
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403797.31362060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74545714
PAW double counting = 61413.60461031 -59792.10962812
entropy T*S EENTRO = 0.00305960
eigenvalues EBANDS = -2448.12335922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69456798 eV
energy without entropy = -414.69762758 energy(sigma->0) = -414.69558785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13719
total energy-change (2. order) :-0.4654785E+00 (-0.2684157E-02)
number of electron 674.0000010 magnetization 0.9642523
augmentation part 200.1957091 magnetization 0.8615746
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.034040 electrons x Angstroem
Tr[quadrupol] -14357.472812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.291087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10626E+00 rms(broyden)= 0.10626E+00
rms(prec ) = 0.11223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
21.7821 2.2593 2.2593 2.0516 2.0516 1.5980 1.4413 1.4413 1.0744 1.0744
0.7945 0.7945 0.6589 0.6589 0.7007 0.6296 0.6296 0.4613 0.1101 0.2780
0.2780 0.3598 0.3446 0.3113 0.2825 0.2564 0.2379 0.2476 0.2101 0.2006
0.1796 0.1841 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94337662
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403777.36968574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15150614
PAW double counting = 61422.40834598 -59801.17418051
entropy T*S EENTRO = -0.00132037
eigenvalues EBANDS = -2467.61177530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16004651 eV
energy without entropy = -415.15872614 energy(sigma->0) = -415.15960639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12895
total energy-change (2. order) :-0.5259205E+00 (-0.2111326E-02)
number of electron 674.0000010 magnetization 1.1703451
augmentation part 200.2027306 magnetization 1.2941520
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.072637 electrons x Angstroem
Tr[quadrupol] -14356.995564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 3.005083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82288E-01 rms(broyden)= 0.82285E-01
rms(prec ) = 0.88975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
21.7604 2.3980 2.3980 2.0491 2.0491 1.4843 1.4843 1.5102 1.1472 1.1472
0.8503 0.8503 0.7498 0.6822 0.6822 0.6260 0.6260 0.5520 0.5520 0.1101
0.2781 0.2781 0.3630 0.3433 0.3068 0.2782 0.2548 0.2377 0.2460 0.2101
0.2006 0.1796 0.1841 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.65725238
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403759.07399379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57777975
PAW double counting = 61419.82889103 -59798.53139966
entropy T*S EENTRO = -0.00092759
eigenvalues EBANDS = -2488.63725575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68596696 eV
energy without entropy = -415.68503937 energy(sigma->0) = -415.68565777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12755
total energy-change (2. order) :-0.3450982E+00 (-0.2340160E-02)
number of electron 674.0000010 magnetization 1.2555487
augmentation part 200.2011281 magnetization 1.3175037
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.090854 electrons x Angstroem
Tr[quadrupol] -14356.562287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 5.114127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75249E-01 rms(broyden)= 0.75247E-01
rms(prec ) = 0.83538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
22.0417 2.5758 2.5758 2.0355 2.0355 1.5307 1.5307 1.4014 1.4014 0.9375
0.9375 0.8191 0.8191 0.7373 0.7373 0.6500 0.6500 0.5907 0.5116 0.1101
0.3968 0.3743 0.2781 0.2781 0.3144 0.3022 0.2775 0.2551 0.2378 0.2453
0.2101 0.2006 0.1796 0.1841 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76620893
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403743.98616291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21373417
PAW double counting = 61430.02098306 -59808.67572859
entropy T*S EENTRO = -0.00152246
eigenvalues EBANDS = -2505.86226403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03106514 eV
energy without entropy = -416.02954268 energy(sigma->0) = -416.03055766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12822
total energy-change (2. order) : 0.9538094E-01 (-0.2450123E-02)
number of electron 674.0000010 magnetization 1.0175139
augmentation part 200.2039018 magnetization 1.0323714
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.096519 electrons x Angstroem
Tr[quadrupol] -14355.915693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 5.433025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76078E-01 rms(broyden)= 0.76077E-01
rms(prec ) = 0.78708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
22.4486 2.0335 2.0335 2.2706 2.2706 1.9539 1.9539 1.3489 1.3489 0.9847
0.9847 0.8988 0.7628 0.7628 0.6514 0.6514 0.7064 0.5695 0.5695 0.5073
0.1101 0.3738 0.2781 0.2781 0.3402 0.3070 0.2862 0.2723 0.2548 0.2378
0.2444 0.2101 0.2006 0.1841 0.1796 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.08507615
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403724.95965115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26798449
PAW double counting = 61440.54856332 -59819.18234831
entropy T*S EENTRO = -0.00187436
eigenvalues EBANDS = -2525.18712101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93568420 eV
energy without entropy = -415.93380984 energy(sigma->0) = -415.93505942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.7619268E-01 (-0.4562897E-03)
number of electron 674.0000010 magnetization 0.7549557
augmentation part 200.2032296 magnetization 0.7852186
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.097316 electrons x Angstroem
Tr[quadrupol] -14355.677160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 5.477857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64574E-01 rms(broyden)= 0.64574E-01
rms(prec ) = 0.67628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
22.7066 2.6083 2.4136 2.4136 2.0432 2.0432 1.4769 1.3636 1.3636 1.0286
1.0286 0.9110 0.7976 0.7976 0.6615 0.6615 0.6755 0.6045 0.6045 0.5045
0.4260 0.1101 0.3582 0.2781 0.2781 0.3281 0.3063 0.2792 0.2006 0.2101
0.2549 0.2376 0.2446 0.2420 0.1796 0.1841 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.12990314
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403717.58753871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18719372
PAW double counting = 61430.52946322 -59809.03924800
entropy T*S EENTRO = -0.00150244
eigenvalues EBANDS = -2532.72383450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01187689 eV
energy without entropy = -416.01037444 energy(sigma->0) = -416.01137607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.1242333E+00 (-0.4765377E-03)
number of electron 674.0000010 magnetization 0.5010050
augmentation part 200.2013691 magnetization 0.5480912
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.094661 electrons x Angstroem
Tr[quadrupol] -14355.439301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 5.328411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61339E-01 rms(broyden)= 0.61339E-01
rms(prec ) = 0.66258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
22.9180 2.9740 2.5308 2.5308 2.0636 2.0636 1.4081 1.4081 1.4096 1.0973
1.0973 0.8286 0.8286 0.8428 0.6815 0.6815 0.6358 0.6358 0.5920 0.5920
0.5013 0.1101 0.3659 0.2780 0.2780 0.3420 0.3078 0.2852 0.2679 0.2548
0.2377 0.2452 0.2101 0.2006 0.1796 0.1684 0.1842 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98047195
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403710.52398895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06773410
PAW double counting = 61418.81809001 -59797.17359086
entropy T*S EENTRO = -0.00097150
eigenvalues EBANDS = -2539.79754167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13611024 eV
energy without entropy = -416.13513874 energy(sigma->0) = -416.13578640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11918
total energy-change (2. order) :-0.1075220E+00 (-0.7142350E-03)
number of electron 674.0000010 magnetization 0.3709271
augmentation part 200.1988825 magnetization 0.4304078
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.088336 electrons x Angstroem
Tr[quadrupol] -14355.102325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction 4.972383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52176E-01 rms(broyden)= 0.52175E-01
rms(prec ) = 0.56162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
23.0197 3.8850 2.3465 2.3465 2.0725 2.0725 1.4433 1.4433 1.5513 1.1913
1.1913 0.8508 0.8508 0.7187 0.7187 0.7674 0.6599 0.6599 0.6180 0.6180
0.4996 0.1101 0.3970 0.3589 0.2781 0.2781 0.3291 0.3053 0.2794 0.2556
0.2556 0.2377 0.2459 0.2101 0.2006 0.1841 0.1796 0.1682 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.62447775
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403700.90231070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95852606
PAW double counting = 61411.25185801 -59789.46751239
entropy T*S EENTRO = -0.00040641
eigenvalues EBANDS = -2549.20195118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24363219 eV
energy without entropy = -416.24322578 energy(sigma->0) = -416.24349672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12372
total energy-change (2. order) :-0.8066017E-01 (-0.9798312E-03)
number of electron 674.0000010 magnetization 0.3120234
augmentation part 200.1983561 magnetization 0.3576957
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.073750 electrons x Angstroem
Tr[quadrupol] -14354.622905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 3.711289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39519E-01 rms(broyden)= 0.39518E-01
rms(prec ) = 0.44779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
23.0977 5.4786 2.2846 2.2846 2.0530 2.0530 2.0023 1.3757 1.3757 1.2050
1.2050 0.9697 0.9697 0.7874 0.7874 0.7379 0.6753 0.6753 0.6271 0.6271
0.5418 0.4969 0.1101 0.3603 0.3603 0.2781 0.2781 0.3097 0.3035 0.2793
0.2006 0.2101 0.2552 0.2377 0.2491 0.2452 0.1841 0.1796 0.1684 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.36345310
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403687.68301282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85443674
PAW double counting = 61415.34320553 -59793.51038905
entropy T*S EENTRO = -0.00054608
eigenvalues EBANDS = -2561.18512646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32429236 eV
energy without entropy = -416.32374628 energy(sigma->0) = -416.32411034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12053
total energy-change (2. order) :-0.1091617E+00 (-0.6751220E-03)
number of electron 674.0000010 magnetization 0.2093543
augmentation part 200.1977749 magnetization 0.2204675
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.061936 electrons x Angstroem
Tr[quadrupol] -14354.300340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.931943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29955E-01 rms(broyden)= 0.29954E-01
rms(prec ) = 0.34012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
23.2210 6.7530 2.4428 2.4428 2.0476 2.0476 2.1099 1.3749 1.3749 1.1636
1.1636 1.0238 1.0238 0.8014 0.8014 0.6787 0.6787 0.7041 0.6257 0.6257
0.5253 0.5253 0.1101 0.3845 0.3845 0.3493 0.2781 0.2781 0.3095 0.3048
0.2774 0.2006 0.2101 0.2547 0.2378 0.2487 0.2446 0.1841 0.1796 0.1684
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58415388
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403678.42973008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72033304
PAW double counting = 61418.10653433 -59796.26382482
entropy T*S EENTRO = -0.00052701
eigenvalues EBANDS = -2569.64408006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43345403 eV
energy without entropy = -416.43292702 energy(sigma->0) = -416.43327836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.8014134E-01 (-0.2300526E-03)
number of electron 674.0000010 magnetization 0.0800033
augmentation part 200.1987812 magnetization 0.0866734
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.053717 electrons x Angstroem
Tr[quadrupol] -14354.157817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.382604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20474E-01 rms(broyden)= 0.20474E-01
rms(prec ) = 0.22886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
23.2878 7.9562 2.5524 2.5524 2.0473 2.0473 2.0484 1.3874 1.3874 1.2978
1.2978 1.0410 1.0410 0.8108 0.8108 0.7047 0.7047 0.6731 0.6731 0.6658
0.6391 0.6391 0.4864 0.1101 0.3890 0.3591 0.2781 0.2781 0.3280 0.3050
0.2931 0.2749 0.2006 0.2101 0.2550 0.2378 0.2475 0.2443 0.1841 0.1796
0.1684 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03484274
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403674.43020594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62158978
PAW double counting = 61420.85173585 -59799.04617852
entropy T*S EENTRO = -0.00080008
eigenvalues EBANDS = -2573.03826587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51359537 eV
energy without entropy = -416.51279529 energy(sigma->0) = -416.51332867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.7144989E-01 (-0.9904093E-04)
number of electron 674.0000010 magnetization -0.0423321
augmentation part 200.1997992 magnetization -0.0238028
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.042833 electrons x Angstroem
Tr[quadrupol] -14354.114300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.772054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19062E-01 rms(broyden)= 0.19062E-01
rms(prec ) = 0.24093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
23.3463 9.1538 2.6369 2.6369 2.0484 2.0484 1.8364 1.8364 1.3950 1.3950
1.2402 1.0688 1.0688 0.8089 0.8089 0.7689 0.7689 0.6830 0.6830 0.6488
0.6488 0.6475 0.5000 0.4662 0.1101 0.3638 0.3638 0.2781 0.2781 0.3244
0.3031 0.2942 0.2750 0.2006 0.2101 0.2549 0.2378 0.2475 0.2442 0.1841
0.1796 0.1684 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42432411
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403673.83220905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54415975
PAW double counting = 61424.23935384 -59802.49076613
entropy T*S EENTRO = -0.00114346
eigenvalues EBANDS = -2572.96245099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58504525 eV
energy without entropy = -416.58390179 energy(sigma->0) = -416.58466410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.6899719E-01 (-0.7112204E-04)
number of electron 674.0000010 magnetization -0.0893138
augmentation part 200.2006051 magnetization -0.0609558
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.033008 electrons x Angstroem
Tr[quadrupol] -14354.105171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.365575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12828E-01 rms(broyden)= 0.12828E-01
rms(prec ) = 0.15644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
23.3195 10.4722 2.6012 2.6012 2.0491 2.0491 2.0672 2.0672 1.3934 1.3934
1.1885 1.0791 1.0791 0.8085 0.8085 0.8455 0.8455 0.6840 0.6840 0.6460
0.6460 0.6200 0.6200 0.4922 0.1101 0.3714 0.3714 0.2781 0.2781 0.3401
0.3140 0.3023 0.2881 0.2731 0.2006 0.2101 0.2550 0.2378 0.2475 0.2443
0.1841 0.1796 0.1684 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01786620
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403674.07031051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47950312
PAW double counting = 61424.22399318 -59802.48794092
entropy T*S EENTRO = -0.00116207
eigenvalues EBANDS = -2572.30967811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65404245 eV
energy without entropy = -416.65288037 energy(sigma->0) = -416.65365509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.2994420E-01 (-0.3892527E-04)
number of electron 674.0000010 magnetization -0.0850066
augmentation part 200.2010257 magnetization -0.0560668
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.025246 electrons x Angstroem
Tr[quadrupol] -14354.113429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.969145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97826E-02 rms(broyden)= 0.97821E-02
rms(prec ) = 0.10236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
23.3104 11.0728 2.7217 1.7852 1.7852 1.8802 1.8802 1.6886 1.5320 1.5320
0.8986 0.8986 0.8070 0.8070 0.6276 0.6276 0.6436 0.5619 0.5619 0.5357
0.4314 0.3781 0.3583 0.1492 0.3362 0.3101 0.3101 0.3016 0.1667 0.1699
0.1798 0.1844 0.1981 0.2102 0.2738 0.2619 0.2383 0.2531 0.2454 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62145029
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403674.66110853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45624160
PAW double counting = 61423.32177012 -59801.58240491
entropy T*S EENTRO = -0.00107005
eigenvalues EBANDS = -2571.33255185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68398665 eV
energy without entropy = -416.68291660 energy(sigma->0) = -416.68362997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9623
total energy-change (2. order) :-0.5706040E-02 (-0.1183864E-04)
number of electron 674.0000010 magnetization -0.0552556
augmentation part 200.2012379 magnetization -0.0281912
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.022088 electrons x Angstroem
Tr[quadrupol] -14354.126403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.847895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83579E-02 rms(broyden)= 0.83577E-02
rms(prec ) = 0.88682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
23.2843 11.3085 2.7137 1.8027 1.8027 1.8256 1.8256 1.7314 1.5169 1.5169
0.8805 0.8805 0.8057 0.8057 0.8250 0.6393 0.6152 0.6152 0.5786 0.5786
0.4774 0.3824 0.3824 0.3590 0.1494 0.3249 0.3107 0.3107 0.3031 0.1667
0.1699 0.1798 0.1844 0.1973 0.2102 0.2749 0.2391 0.2449 0.2528 0.2505
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50020400
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403675.23082610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45455495
PAW double counting = 61423.55319469 -59801.82508894
entropy T*S EENTRO = -0.00105490
eigenvalues EBANDS = -2570.63436308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68969269 eV
energy without entropy = -416.68863779 energy(sigma->0) = -416.68934106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8687
total energy-change (2. order) :-0.1885127E-02 (-0.6952286E-05)
number of electron 674.0000010 magnetization -0.0079035
augmentation part 200.2013710 magnetization 0.0129002
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.018007 electrons x Angstroem
Tr[quadrupol] -14354.145256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.691260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54618E-02 rms(broyden)= 0.54616E-02
rms(prec ) = 0.59328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
23.1344 11.6650 2.6961 1.7647 1.7647 2.3052 1.6830 1.6830 1.4765 1.4765
1.2950 0.9002 0.9002 0.8164 0.8164 0.6250 0.6250 0.6174 0.5616 0.5616
0.5621 0.4220 0.3934 0.1660 0.1673 0.1887 0.1887 0.1782 0.1819 0.2095
0.3586 0.3451 0.3254 0.3136 0.3136 0.3003 0.2726 0.2397 0.2444 0.2517
0.2502 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34357384
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403676.04276109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45617464
PAW double counting = 61423.47256314 -59801.75444231
entropy T*S EENTRO = -0.00109445
eigenvalues EBANDS = -2569.65927827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69157782 eV
energy without entropy = -416.69048337 energy(sigma->0) = -416.69121300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8715
total energy-change (2. order) :-0.2093886E-02 (-0.6413015E-05)
number of electron 674.0000010 magnetization 0.0060898
augmentation part 200.2006399 magnetization 0.0146140
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.012611 electrons x Angstroem
Tr[quadrupol] -14354.171409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.446474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37019E-02 rms(broyden)= 0.37016E-02
rms(prec ) = 0.48267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
23.0678 11.8933 2.7036 2.4342 1.7707 1.7707 1.8116 1.8116 1.4836 1.4836
1.2069 0.9613 0.9613 0.8173 0.8173 0.7001 0.7001 0.6080 0.6080 0.5676
0.5676 0.5027 0.3842 0.3842 0.3597 0.1631 0.1668 0.1736 0.1851 0.1796
0.1953 0.2097 0.3198 0.3198 0.3141 0.3044 0.3036 0.2730 0.2391 0.2442
0.2519 0.2506 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09879255
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403677.21791366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45982501
PAW double counting = 61423.20312307 -59801.49295698
entropy T*S EENTRO = -0.00114465
eigenvalues EBANDS = -2568.23708372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69367170 eV
energy without entropy = -416.69252705 energy(sigma->0) = -416.69329015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7642
total energy-change (2. order) :-0.1574562E-02 (-0.2746018E-05)
number of electron 674.0000010 magnetization 0.0095242
augmentation part 200.2000034 magnetization 0.0127241
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.009242 electrons x Angstroem
Tr[quadrupol] -14354.190721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.299639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27786E-02 rms(broyden)= 0.27783E-02
rms(prec ) = 0.36149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
23.0641 12.0566 2.8574 1.7725 1.7725 2.2493 2.0516 2.0516 1.4509 1.4509
1.0683 1.0683 1.0680 1.0680 0.8110 0.8110 0.6147 0.6147 0.6342 0.6015
0.6015 0.5288 0.3907 0.3907 0.3628 0.3628 0.1550 0.1703 0.1668 0.1845
0.1796 0.1972 0.2098 0.3265 0.3113 0.3113 0.3010 0.2847 0.2729 0.2391
0.2474 0.2494 0.2530 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95195961
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403678.05806709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46241912
PAW double counting = 61422.62623605 -59800.91800096
entropy T*S EENTRO = -0.00116151
eigenvalues EBANDS = -2567.25231815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69524626 eV
energy without entropy = -416.69408476 energy(sigma->0) = -416.69485909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7490
total energy-change (2. order) :-0.1548612E-02 (-0.2523910E-05)
number of electron 674.0000010 magnetization -0.0098399
augmentation part 200.1995047 magnetization -0.0096036
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.005545 electrons x Angstroem
Tr[quadrupol] -14354.214488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.163239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19431E-02 rms(broyden)= 0.19428E-02
rms(prec ) = 0.24162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
15.2013 12.1475 2.6953 2.4094 1.5822 1.5822 2.0709 1.5323 1.5323 1.0250
1.0250 1.0198 0.7733 0.7733 0.7718 0.7035 0.5728 0.5728 0.5349 0.5349
0.4170 0.4170 0.1443 0.3728 0.3474 0.3320 0.1699 0.1668 0.1793 0.1842
0.2111 0.3076 0.2949 0.2778 0.2771 0.2655 0.2340 0.2428 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81556125
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403679.09086652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46591241
PAW double counting = 61421.51293244 -59799.80331916
entropy T*S EENTRO = -0.00116661
eigenvalues EBANDS = -2566.08953537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69679488 eV
energy without entropy = -416.69562827 energy(sigma->0) = -416.69640601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6541
total energy-change (2. order) :-0.7525309E-03 (-0.1019318E-05)
number of electron 674.0000010 magnetization -0.0058857
augmentation part 200.1992871 magnetization -0.0017370
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.003631 electrons x Angstroem
Tr[quadrupol] -14354.228449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.096041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16214E-02 rms(broyden)= 0.16210E-02
rms(prec ) = 0.18130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
15.2304 12.2438 2.7385 2.7385 1.5814 1.5814 2.0012 1.6691 1.6691 1.0157
1.0157 0.9835 0.9835 0.7654 0.7654 0.7251 0.5791 0.5791 0.5290 0.5187
0.4104 0.4104 0.4023 0.1436 0.3728 0.3403 0.3327 0.1697 0.1668 0.1792
0.1842 0.2110 0.3063 0.2933 0.2779 0.2658 0.2754 0.2340 0.2428 0.2468
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74836435
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403679.72771687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46836580
PAW double counting = 61421.11269806 -59799.40139840
entropy T*S EENTRO = -0.00115568
eigenvalues EBANDS = -2565.39039135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69754741 eV
energy without entropy = -416.69639173 energy(sigma->0) = -416.69716218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6709
total energy-change (2. order) :-0.7537657E-03 (-0.8157630E-06)
number of electron 674.0000010 magnetization -0.0139820
augmentation part 200.1990654 magnetization -0.0109328
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.001833 electrons x Angstroem
Tr[quadrupol] -14354.238329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.032082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99211E-03 rms(broyden)= 0.99154E-03
rms(prec ) = 0.10774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
15.0725 12.2599 2.9605 2.7359 2.1523 1.6121 1.6121 1.6654 1.6654 1.0220
1.0220 1.0872 1.0872 0.7776 0.7776 0.7678 0.6764 0.5877 0.5877 0.5117
0.5117 0.4174 0.4174 0.1476 0.3749 0.1696 0.1668 0.1788 0.1844 0.3520
0.3348 0.2113 0.3073 0.3073 0.2335 0.2866 0.2779 0.2659 0.2719 0.2430
0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68440507
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.25288782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46955643
PAW double counting = 61420.85750481 -59799.14726976
entropy T*S EENTRO = -0.00116111
eigenvalues EBANDS = -2564.80213547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69830117 eV
energy without entropy = -416.69714006 energy(sigma->0) = -416.69791413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6124
total energy-change (2. order) :-0.4503496E-03 (-0.3956084E-06)
number of electron 674.0000010 magnetization -0.0215355
augmentation part 200.1990546 magnetization -0.0167814
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.000424 electrons x Angstroem
Tr[quadrupol] -14354.238094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.022608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19292E-02 rms(broyden)= 0.19289E-02
rms(prec ) = 0.26172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
15.2642 12.1891 3.2876 2.7052 2.2031 1.6018 1.6018 1.6677 1.6677 1.3841
1.0270 1.0270 0.9485 0.9485 0.7698 0.7698 0.6921 0.5720 0.5720 0.0796
0.4729 0.4729 0.4920 0.4920 0.3740 0.3740 0.3640 0.1668 0.1687 0.1791
0.1840 0.3351 0.2108 0.3072 0.3072 0.2337 0.2783 0.2659 0.2701 0.2836
0.2436 0.2474 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62971538
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.44324522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46963715
PAW double counting = 61420.78517413 -59799.07526361
entropy T*S EENTRO = -0.00116221
eigenvalues EBANDS = -2564.55729383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69875152 eV
energy without entropy = -416.69758932 energy(sigma->0) = -416.69836412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5181
total energy-change (2. order) :-0.3903477E-03 (-0.2647166E-06)
number of electron 674.0000010 magnetization -0.0190307
augmentation part 200.1990779 magnetization -0.0128571
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002173 electrons x Angstroem
Tr[quadrupol] -14354.237401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.148263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19671E-02 rms(broyden)= 0.19668E-02
rms(prec ) = 0.26727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
15.5026 12.1771 3.9210 2.6825 2.1901 1.6135 1.6135 1.9078 1.5124 1.5124
1.0145 1.0145 1.0039 1.0039 0.7879 0.7879 0.6927 0.5831 0.5831 0.6131
0.4934 0.4934 0.0827 0.4552 0.3793 0.3793 0.3669 0.1668 0.1687 0.1790
0.1841 0.2108 0.3343 0.3199 0.2306 0.3023 0.3023 0.2826 0.2775 0.2695
0.2649 0.2433 0.2475 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50405995
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.59784636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46978678
PAW double counting = 61420.74280135 -59799.03310597
entropy T*S EENTRO = -0.00115710
eigenvalues EBANDS = -2564.27736720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69914187 eV
energy without entropy = -416.69798476 energy(sigma->0) = -416.69875617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3998
total energy-change (2. order) :-0.1635343E-03 (-0.1320536E-06)
number of electron 674.0000010 magnetization -0.0112507
augmentation part 200.1990436 magnetization -0.0059527
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002821 electrons x Angstroem
Tr[quadrupol] -14354.239719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.209267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11873E-02 rms(broyden)= 0.11868E-02
rms(prec ) = 0.14383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
11.2673 10.6041 4.0649 2.6070 1.5958 1.5958 2.0111 1.9689 1.5150 1.0414
0.8384 0.8384 0.9093 0.7439 0.7439 0.0653 0.7006 0.6519 0.6519 0.5715
0.5715 0.4377 0.3849 0.3849 0.1668 0.1685 0.1787 0.1841 0.3646 0.3414
0.3206 0.3108 0.2325 0.2850 0.2761 0.2742 0.2580 0.2399 0.2465 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44305652
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.74210634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47027239
PAW double counting = 61420.72849700 -59799.01910646
entropy T*S EENTRO = -0.00115674
eigenvalues EBANDS = -2564.07244845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69930540 eV
energy without entropy = -416.69814866 energy(sigma->0) = -416.69891982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5567
total energy-change (2. order) :-0.5801948E-04 (-0.2122019E-06)
number of electron 674.0000010 magnetization -0.0077040
augmentation part 200.1989909 magnetization -0.0039393
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002883 electrons x Angstroem
Tr[quadrupol] -14354.243889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.213907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76444E-03 rms(broyden)= 0.76368E-03
rms(prec ) = 0.84662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
11.2740 10.6433 4.0646 2.6090 1.5881 1.5881 2.1074 1.9401 1.5163 1.0610
0.8525 0.8525 0.9031 0.7449 0.7449 0.6973 0.6684 0.6684 0.5890 0.5890
0.0396 0.4713 0.4713 0.3856 0.3722 0.1668 0.1684 0.1786 0.1841 0.3302
0.3302 0.3104 0.3104 0.2320 0.2812 0.2742 0.2722 0.2378 0.2517 0.2476
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43841624
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.93493130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47092344
PAW double counting = 61420.76900945 -59799.06048004
entropy T*S EENTRO = -0.00115619
eigenvalues EBANDS = -2563.87483171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69936342 eV
energy without entropy = -416.69820723 energy(sigma->0) = -416.69897803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3146
total energy-change (2. order) :-0.2305374E-04 (-0.3135127E-07)
number of electron 674.0000010 magnetization -0.0070055
augmentation part 200.1990091 magnetization -0.0041327
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002785 electrons x Angstroem
Tr[quadrupol] -14354.242696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.206598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60047E-03 rms(broyden)= 0.59959E-03
rms(prec ) = 0.69483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
11.3525 10.6205 4.0596 2.5960 2.3298 1.5860 1.5860 1.9443 1.5167 1.1369
0.8807 0.8807 0.8897 0.8897 0.7394 0.7394 0.6645 0.6294 0.6294 0.5865
0.0448 0.5166 0.4685 0.3893 0.3635 0.3302 0.3302 0.1667 0.1684 0.1785
0.1842 0.3328 0.3151 0.3109 0.2299 0.2821 0.2743 0.2716 0.2379 0.2490
0.2476 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44572537
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.93072017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47088809
PAW double counting = 61420.75552020 -59799.04659351
entropy T*S EENTRO = -0.00115619
eigenvalues EBANDS = -2563.88673693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69938648 eV
energy without entropy = -416.69823028 energy(sigma->0) = -416.69900108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.7243040E-04 (-0.3371443E-07)
number of electron 674.0000010 magnetization -0.0056612
augmentation part 200.1990422 magnetization -0.0030593
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002397 electrons x Angstroem
Tr[quadrupol] -14354.241448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.170694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82971E-03 rms(broyden)= 0.82907E-03
rms(prec ) = 0.11050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
11.4312 10.6044 4.0586 2.5782 2.5111 1.5637 1.5637 1.9536 1.5440 1.1600
0.9496 0.9496 0.9537 0.9097 0.7236 0.7236 0.6903 0.6342 0.6342 0.6269
0.0458 0.5240 0.5011 0.4464 0.3804 0.3804 0.3433 0.3433 0.1667 0.1684
0.1780 0.1834 0.2119 0.3135 0.3135 0.2304 0.2848 0.2746 0.2720 0.2565
0.2458 0.2466 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48162908
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.92410392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47072768
PAW double counting = 61420.73139307 -59799.02210598
entropy T*S EENTRO = -0.00115445
eigenvalues EBANDS = -2563.92953106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69945891 eV
energy without entropy = -416.69830446 energy(sigma->0) = -416.69907409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2959
total energy-change (2. order) :-0.5940833E-04 (-0.2930904E-07)
number of electron 674.0000010 magnetization -0.0041206
augmentation part 200.1990492 magnetization -0.0019553
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002378 electrons x Angstroem
Tr[quadrupol] -14354.238982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.169358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47566E-03 rms(broyden)= 0.47454E-03
rms(prec ) = 0.55073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
11.4102 10.7202 4.1368 2.5748 2.6439 1.5942 1.5942 1.9972 1.5915 1.2760
1.1070 0.9719 0.9719 0.9203 0.7347 0.7347 0.6992 0.6992 0.6622 0.6622
0.6155 0.0531 0.5309 0.4488 0.3897 0.3608 0.3608 0.3458 0.3458 0.1667
0.1772 0.1684 0.1837 0.2056 0.3132 0.3132 0.2294 0.2842 0.2741 0.2720
0.2519 0.2458 0.2466 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48296511
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.91638919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47060245
PAW double counting = 61420.70353982 -59798.99382992
entropy T*S EENTRO = -0.00115276
eigenvalues EBANDS = -2563.93894051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69951832 eV
energy without entropy = -416.69836555 energy(sigma->0) = -416.69913406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3658
total energy-change (2. order) :-0.8849007E-04 (-0.6955974E-07)
number of electron 674.0000010 magnetization -0.0023963
augmentation part 200.1990220 magnetization -0.0008805
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002203 electrons x Angstroem
Tr[quadrupol] -14354.237098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.150323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35376E-03 rms(broyden)= 0.35226E-03
rms(prec ) = 0.36841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
12.0369 3.8877 3.8877 2.7242 2.2189 2.2189 1.3140 1.3140 1.4108 1.4108
1.0591 0.7455 0.7455 0.7738 0.0413 0.6692 0.6692 0.6197 0.6197 0.6117
0.5362 0.4612 0.4612 0.3942 0.3647 0.1667 0.1685 0.1839 0.1901 0.3395
0.3174 0.2981 0.2981 0.2767 0.2711 0.2674 0.2379 0.2499 0.2474 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50200055
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.94635431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47067949
PAW double counting = 61420.65377582 -59798.94372759
entropy T*S EENTRO = -0.00115480
eigenvalues EBANDS = -2563.92851265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69960681 eV
energy without entropy = -416.69845201 energy(sigma->0) = -416.69922187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3235
total energy-change (2. order) :-0.7990876E-04 (-0.3623800E-07)
number of electron 674.0000010 magnetization -0.0008516
augmentation part 200.1990319 magnetization 0.0001099
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.001883 electrons x Angstroem
Tr[quadrupol] -14354.234627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.122819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28344E-03 rms(broyden)= 0.28157E-03
rms(prec ) = 0.31385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
12.0587 4.2086 4.2086 3.0726 2.1116 2.1116 1.3976 1.3976 1.5125 1.3845
1.1677 0.7350 0.7350 0.7745 0.7745 0.7078 0.6442 0.6442 0.6642 0.0410
0.6046 0.4506 0.4506 0.4294 0.3859 0.3654 0.1667 0.1685 0.1871 0.1838
0.3316 0.3083 0.3083 0.2864 0.2778 0.2721 0.2667 0.2389 0.2456 0.2479
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52950442
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.93856591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47056587
PAW double counting = 61420.67294673 -59798.96292682
entropy T*S EENTRO = -0.00115403
eigenvalues EBANDS = -2563.96374366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69968671 eV
energy without entropy = -416.69853269 energy(sigma->0) = -416.69930204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3554
total energy-change (2. order) :-0.7635806E-04 (-0.5287634E-07)
number of electron 674.0000010 magnetization 0.0009103
augmentation part 200.1990182 magnetization 0.0014021
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.001532 electrons x Angstroem
Tr[quadrupol] -14354.232451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.090808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30999E-03 rms(broyden)= 0.30828E-03
rms(prec ) = 0.41535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
12.1409 4.0443 4.0443 3.2998 2.2126 1.6282 1.6282 1.8886 1.8886 1.2309
1.2309 0.9403 0.7322 0.7322 0.7948 0.6616 0.6616 0.6505 0.6505 0.5867
0.0425 0.4486 0.4486 0.3972 0.3972 0.4005 0.3570 0.1685 0.1667 0.1858
0.1838 0.3290 0.3074 0.3083 0.2819 0.2740 0.2680 0.2452 0.2452 0.2418
0.2483 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56151521
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.93919688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47052103
PAW double counting = 61420.71402916 -59799.00406734
entropy T*S EENTRO = -0.00115415
eigenvalues EBANDS = -2563.99509678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69976307 eV
energy without entropy = -416.69860892 energy(sigma->0) = -416.69937835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3110
total energy-change (2. order) :-0.5159120E-04 (-0.2882914E-07)
number of electron 674.0000010 magnetization -0.0012832
augmentation part 200.1990005 magnetization -0.0013001
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.001318 electrons x Angstroem
Tr[quadrupol] -14354.230792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.070276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25012E-03 rms(broyden)= 0.24801E-03
rms(prec ) = 0.35145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
12.2809 4.2402 4.2402 3.5174 2.3096 1.9541 1.9541 1.4628 1.4628 1.3204
1.3204 0.9932 0.7208 0.7208 0.7910 0.0423 0.6649 0.6649 0.6456 0.5967
0.5967 0.6056 0.5021 0.4500 0.4500 0.3930 0.3687 0.1684 0.1667 0.1860
0.1838 0.1998 0.3310 0.3247 0.3073 0.2952 0.2841 0.2739 0.2704 0.2512
0.2432 0.2487 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58204750
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.94730314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47055979
PAW double counting = 61420.75670220 -59799.04691250
entropy T*S EENTRO = -0.00115493
eigenvalues EBANDS = -2564.00744026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69981466 eV
energy without entropy = -416.69865974 energy(sigma->0) = -416.69942969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2641
total energy-change (2. order) :-0.3184357E-04 (-0.1746393E-07)
number of electron 674.0000010 magnetization -0.0015541
augmentation part 200.1990080 magnetization -0.0011316
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.001260 electrons x Angstroem
Tr[quadrupol] -14354.229996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.063426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18400E-03 rms(broyden)= 0.18111E-03
rms(prec ) = 0.23528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
12.3065 4.1393 4.1393 4.1104 2.3004 1.9503 1.9503 1.4952 1.4952 1.3653
1.3653 1.1347 0.7257 0.7257 0.7994 0.7172 0.7172 0.6748 0.6748 0.0425
0.6394 0.5980 0.4549 0.4549 0.4765 0.3935 0.3788 0.1684 0.1667 0.1792
0.1898 0.1836 0.3444 0.2206 0.3256 0.3091 0.3091 0.2991 0.2774 0.2738
0.2611 0.2496 0.2452 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58889768
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.94513119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47049955
PAW double counting = 61420.74941446 -59799.03970229
entropy T*S EENTRO = -0.00115516
eigenvalues EBANDS = -2564.01635623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69984651 eV
energy without entropy = -416.69869134 energy(sigma->0) = -416.69946145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2662
total energy-change (2. order) :-0.2443836E-04 (-0.1812131E-07)
number of electron 674.0000010 magnetization -0.0000200
augmentation part 200.1990063 magnetization 0.0004196
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.001202 electrons x Angstroem
Tr[quadrupol] -14354.229075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.056887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12991E-03 rms(broyden)= 0.12579E-03
rms(prec ) = 0.14058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
11.9487 5.5054 4.2473 3.7513 2.1834 2.0236 2.0236 1.4114 1.2490 1.2490
0.8699 0.8699 0.6872 0.6872 0.6903 0.6507 0.6507 0.0390 0.6050 0.5631
0.5128 0.5128 0.4271 0.3868 0.3868 0.1667 0.1684 0.1790 0.1904 0.3453
0.2112 0.3088 0.3007 0.3007 0.2817 0.2744 0.2556 0.2531 0.2456 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59543622
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.94350472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47046172
PAW double counting = 61420.75408704 -59799.04439234
entropy T*S EENTRO = -0.00115485
eigenvalues EBANDS = -2564.02449069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69987095 eV
energy without entropy = -416.69871609 energy(sigma->0) = -416.69948599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2522
total energy-change (2. order) :-0.1364147E-04 (-0.1342046E-07)
number of electron 674.0000010 magnetization -0.0007293
augmentation part 200.1989880 magnetization -0.0006879
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000933 electrons x Angstroem
Tr[quadrupol] -14354.229884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.016332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19424E-03 rms(broyden)= 0.19151E-03
rms(prec ) = 0.27688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
11.9857 6.3351 4.2296 3.7855 2.2901 2.0080 2.0080 1.3308 1.3308 1.2104
1.2104 0.6938 0.6938 0.8239 0.8239 0.0331 0.6449 0.6282 0.6282 0.5682
0.5682 0.4493 0.4493 0.4284 0.3800 0.3800 0.1667 0.1685 0.1772 0.1900
0.3454 0.2099 0.3090 0.3023 0.3023 0.2805 0.2746 0.2556 0.2530 0.2455
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63599135
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.95424701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47050946
PAW double counting = 61420.76734108 -59799.05770257
entropy T*S EENTRO = -0.00115520
eigenvalues EBANDS = -2564.05430838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69988459 eV
energy without entropy = -416.69872939 energy(sigma->0) = -416.69949952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2959
total energy-change (2. order) :-0.1825175E-04 (-0.3225224E-07)
number of electron 674.0000010 magnetization -0.0010465
augmentation part 200.1989842 magnetization -0.0008860
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.001101 electrons x Angstroem
Tr[quadrupol] -14354.229310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29778E-03 rms(broyden)= 0.29598E-03
rms(prec ) = 0.43109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
11.9937 6.7123 3.9507 3.9507 2.3091 1.8893 1.7863 1.7863 1.4712 1.2064
1.2064 0.7279 0.7279 0.8614 0.8614 0.0208 0.6452 0.6158 0.6158 0.5898
0.5898 0.5334 0.4464 0.4464 0.3949 0.3949 0.1667 0.1685 0.1772 0.1897
0.3664 0.2095 0.3326 0.3053 0.3053 0.3011 0.2806 0.2746 0.2532 0.2532
0.2453 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64290442
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.94273997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47044070
PAW double counting = 61420.75492511 -59799.04521472
entropy T*S EENTRO = -0.00115661
eigenvalues EBANDS = -2564.07274844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69990284 eV
energy without entropy = -416.69874623 energy(sigma->0) = -416.69951730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2437
total energy-change (2. order) :-0.7438153E-05 (-0.9096780E-08)
number of electron 674.0000010 magnetization -0.0010465
augmentation part 200.1989842 magnetization -0.0008860
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.001118 electrons x Angstroem
Tr[quadrupol] -14354.229334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.006222 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64610142
Ewald energy TEWEN = 353796.54305337
-Hartree energ DENC = -403680.94343706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47043118
PAW double counting = 61420.74577119 -59799.03603564
entropy T*S EENTRO = -0.00115623
eigenvalues EBANDS = -2564.07527182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69991028 eV
energy without entropy = -416.69875405 energy(sigma->0) = -416.69952487
--------------------------------------------------------------------------------------------------------
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 -73.9106 2 -73.9021 3 -73.9037 4 -73.9137 5 -73.9099
6 -73.9134 7 -73.9080 8 -73.9122 9 -73.9206 10 -73.9013
11 -73.9122 12 -73.8992 13 -73.9166 14 -73.9116 15 -73.9155
16 -73.9046 17 -74.4248 18 -74.4378 19 -74.4181 20 -74.4250
21 -74.4228 22 -74.4330 23 -74.4194 24 -74.4368 25 -74.4251
26 -74.4224 27 -74.4285 28 -74.4243 29 -74.4367 30 -74.4325
31 -74.4320 32 -74.4330 33 -74.4435 34 -74.4235 35 -74.4504
36 -74.4292 37 -74.4242 38 -74.4175 39 -74.4260 40 -74.4284
41 -74.4253 42 -74.4230 43 -74.4279 44 -74.4162 45 -74.4157
46 -74.4255 47 -74.4541 48 -74.4169 49 -73.9187 50 -73.9013
51 -73.9445 52 -73.9175 53 -73.9813 54 -73.8798 55 -73.9205
56 -73.9124 57 -73.9108 58 -73.9091 59 -73.9117 60 -73.9161
61 -73.9185 62 -73.9470 63 -73.8927 64 -73.9195 65 -39.6354
66 -40.2407 67 -39.5943 68 -40.1161 69 -76.4223 70 -76.3394
71 -76.8994 72 -75.9832 73 -95.0219
E-fermi : -0.2597 XC(G=0): -5.1296 alpha+bet : -5.3838
Fermi energy: -0.2597268985
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3010 1.00000
2 -20.8943 1.00000
3 -20.7728 1.00000
4 -20.2297 1.00000
5 -12.0872 1.00000
6 -9.8588 1.00000
7 -9.5501 1.00000
8 -8.6186 1.00000
9 -8.4961 1.00000
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60 -5.8693 1.00000
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72 -5.4651 1.00000
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88 -5.1441 1.00000
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288 -1.3417 1.00000
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290 -1.3191 1.00000
291 -1.3148 1.00000
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295 -1.2051 1.00000
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297 -1.1975 1.00000
298 -1.0298 1.00000
299 -1.0148 1.00000
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301 -0.8003 1.00000
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305 -0.7883 1.00000
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314 -0.5774 1.00000
315 -0.5412 1.00000
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318 -0.4438 1.00000
319 -0.3926 1.00056
320 -0.3903 1.00069
321 -0.3887 1.00081
322 -0.2867 0.89097
323 -0.2723 0.70618
324 -0.2285 0.06965
325 -0.2276 0.06142
326 -0.2238 0.03363
327 -0.2216 0.01992
328 -0.2192 0.00735
329 -0.2172 -0.00185
330 -0.2140 -0.01378
331 -0.2121 -0.01957
332 -0.2116 -0.02073
333 -0.2048 -0.03254
334 -0.2027 -0.03421
335 -0.1954 -0.03491
336 -0.1588 -0.00753
337 -0.1577 -0.00699
338 -0.1542 -0.00550
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341 0.0099 -0.00000
342 0.0147 -0.00000
343 0.0199 -0.00000
344 0.0206 -0.00000
345 0.0231 -0.00000
346 0.0313 -0.00000
347 0.0378 -0.00000
348 0.0405 -0.00000
349 0.0445 -0.00000
350 0.0459 -0.00000
351 0.0493 -0.00000
352 0.0516 -0.00000
353 0.1248 -0.00000
354 0.3258 -0.00000
355 0.3282 -0.00000
356 0.3297 -0.00000
357 0.3537 -0.00000
358 0.3541 -0.00000
359 0.3557 -0.00000
360 0.4126 -0.00000
361 0.6813 -0.00000
362 0.6972 -0.00000
363 0.7223 -0.00000
364 1.8078 0.00000
365 1.8096 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71991
E6 (eV) : -19.9447
E8 (eV) : -17.7752
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389274.81636388724.93211************ -343.42170 -207.91844 -34.91153
Hartree399516.39729399100.65709************ -242.22989 -180.34980 20.15891
E(xc) -2990.74405 -2991.10599 -3009.12419 -0.40804 -0.17313 -0.28366
Local ************************806984.56368 565.72220 387.25770 4.06606
n-local 308.46771 302.26667 240.10338 1.65718 2.22464 1.07910
augment 3336.06840 3338.44349 3449.79359 0.49738 -1.04960 -0.33645
Kinetic 9863.62574 9875.36338 10140.94041 17.36462 1.96609 9.22934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69222 -39.62263 -26.75544 0.02350 0.01703 -0.01769
-------------------------------------------------------------------------------------
Total -66.10348 -66.24692 -6.31506 -0.79475 1.97450 -1.01591
in kB -34.24537 -34.31968 -3.27156 -0.41173 1.02290 -0.52630
external pressure = -23.95 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.612E+00 0.313E-01 0.287E+04 0.600E+00 -.489E-02 -.287E+04 0.135E-01 -.282E-01 -.103E+01 -.127E-03 -.261E-03 -.465E-02
0.353E+00 -.604E+00 0.287E+04 -.342E+00 0.602E+00 -.287E+04 -.121E-01 0.424E-02 -.993E+00 -.131E-04 -.282E-03 -.478E-02
-.314E-01 -.795E+00 0.287E+04 0.589E-01 0.802E+00 -.287E+04 -.265E-01 -.853E-02 -.103E+01 0.971E-04 -.171E-03 -.459E-02
0.118E+01 -.173E+01 0.287E+04 -.117E+01 0.174E+01 -.287E+04 -.585E-02 -.815E-02 -.102E+01 0.528E-05 -.159E-03 -.475E-02
0.105E+01 0.151E+01 0.287E+04 -.106E+01 -.149E+01 -.287E+04 0.109E-01 -.230E-01 -.104E+01 -.242E-03 0.144E-03 -.455E-02
0.691E+00 0.135E+01 0.287E+04 -.681E+00 -.132E+01 -.287E+04 -.968E-02 -.277E-01 -.108E+01 -.476E-04 0.283E-03 -.472E-02
-.738E+00 0.225E+01 0.287E+04 0.750E+00 -.222E+01 -.287E+04 -.107E-01 -.323E-01 -.105E+01 0.705E-04 0.122E-03 -.459E-02
0.166E+01 0.889E+00 0.287E+04 -.164E+01 -.887E+00 -.287E+04 -.116E-01 -.665E-02 -.104E+01 -.149E-03 0.942E-04 -.472E-02
-.108E+00 -.205E+01 0.287E+04 0.112E+00 0.206E+01 -.287E+04 -.630E-03 -.324E-02 -.102E+01 0.157E-03 -.482E-04 -.469E-02
0.775E-01 -.146E+01 0.288E+04 -.104E+00 0.147E+01 -.287E+04 0.298E-01 -.137E-01 -.103E+01 -.110E-03 -.238E-03 -.446E-02
-.150E+01 -.783E+00 0.287E+04 0.148E+01 0.777E+00 -.287E+04 0.224E-01 0.578E-02 -.999E+00 -.149E-03 -.144E-03 -.475E-02
0.448E+00 -.202E+01 0.288E+04 -.445E+00 0.203E+01 -.288E+04 0.975E-03 -.117E-01 -.102E+01 0.140E-03 -.890E-04 -.450E-02
-.164E+01 0.141E+01 0.287E+04 0.164E+01 -.140E+01 -.287E+04 0.526E-02 -.238E-02 -.107E+01 0.106E-03 0.341E-03 -.469E-02
-.961E+00 0.150E+01 0.288E+04 0.972E+00 -.147E+01 -.287E+04 -.926E-02 -.252E-01 -.104E+01 0.196E-03 0.141E-03 -.455E-02
-.714E+00 0.114E+01 0.287E+04 0.714E+00 -.114E+01 -.287E+04 -.632E-03 0.493E-02 -.996E+00 0.899E-04 0.101E-03 -.472E-02
0.781E+00 0.712E+00 0.288E+04 -.790E+00 -.693E+00 -.288E+04 0.977E-02 -.185E-01 -.103E+01 -.232E-04 0.171E-03 -.446E-02
0.461E+00 -.196E+01 0.106E+04 -.468E+00 0.198E+01 -.106E+04 0.754E-02 -.139E-01 -.373E+00 0.395E-04 -.393E-03 -.162E-01
-.172E+01 0.446E+00 0.107E+04 0.172E+01 -.423E+00 -.107E+04 -.355E-02 -.195E-01 -.418E+00 0.524E-04 -.107E-03 -.163E-01
-.270E+01 -.243E+01 0.107E+04 0.269E+01 0.247E+01 -.107E+04 0.593E-02 -.423E-01 -.362E+00 -.206E-05 -.313E-03 -.164E-01
0.402E+01 0.662E+00 0.107E+04 -.401E+01 -.629E+00 -.107E+04 -.101E-01 -.331E-01 -.332E+00 0.521E-05 0.413E-04 -.160E-01
-.258E+00 0.142E+01 0.106E+04 0.251E+00 -.143E+01 -.106E+04 0.559E-02 0.861E-02 -.390E+00 0.462E-04 0.113E-05 -.162E-01
0.285E+01 0.410E+01 0.107E+04 -.282E+01 -.411E+01 -.107E+04 -.336E-01 0.468E-02 -.381E+00 0.137E-04 0.410E-03 -.160E-01
0.549E+00 -.142E+01 0.107E+04 -.530E+00 0.143E+01 -.106E+04 -.199E-01 -.233E-01 -.347E+00 -.103E-03 -.697E-04 -.162E-01
0.177E+01 0.235E+01 0.106E+04 -.170E+01 -.235E+01 -.106E+04 -.777E-01 -.242E-02 -.436E+00 -.136E-03 0.381E-03 -.161E-01
-.383E+01 0.630E+00 0.108E+04 0.380E+01 -.580E+00 -.108E+04 0.243E-01 -.467E-01 -.397E+00 0.116E-04 -.913E-04 -.163E-01
-.570E+00 -.570E+01 0.107E+04 0.580E+00 0.571E+01 -.107E+04 -.884E-02 -.117E-01 -.341E+00 -.133E-03 -.250E-03 -.162E-01
0.146E+01 0.770E+00 0.108E+04 -.146E+01 -.770E+00 -.108E+04 -.992E-03 0.156E-02 -.327E+00 -.690E-04 0.805E-04 -.160E-01
0.268E+01 -.530E+01 0.107E+04 -.268E+01 0.529E+01 -.107E+04 0.224E-02 0.594E-02 -.354E+00 0.959E-04 -.347E-03 -.160E-01
-.289E+01 0.363E+01 0.106E+04 0.288E+01 -.363E+01 -.106E+04 0.265E-03 0.155E-02 -.402E+00 0.341E-04 0.285E-03 -.162E-01
-.341E+00 0.478E+00 0.106E+04 0.326E+00 -.497E+00 -.106E+04 0.165E-01 0.201E-01 -.424E+00 0.110E-03 0.776E-04 -.161E-01
-.129E+01 0.534E+01 0.107E+04 0.123E+01 -.535E+01 -.107E+04 0.526E-01 0.410E-02 -.415E+00 0.891E-04 0.319E-03 -.161E-01
0.177E+00 -.286E+01 0.105E+04 -.167E+00 0.276E+01 -.105E+04 -.771E-02 0.952E-01 -.508E+00 -.533E-04 -.300E-04 -.162E-01
0.929E+01 0.177E+02 -.742E+03 -.926E+01 -.177E+02 0.742E+03 -.371E-01 -.636E-02 0.313E+00 -.489E-04 0.194E-03 -.164E-01
0.156E+02 -.506E+01 -.734E+03 -.157E+02 0.506E+01 0.734E+03 0.397E-02 -.245E-02 0.368E+00 -.521E-05 -.193E-03 -.167E-01
0.104E+02 0.980E+01 -.765E+03 -.105E+02 -.979E+01 0.765E+03 0.317E-01 -.139E-01 0.374E+00 0.590E-04 0.304E-03 -.165E-01
0.261E+01 -.326E+01 -.763E+03 -.264E+01 0.323E+01 0.763E+03 0.262E-01 0.364E-01 0.420E+00 0.193E-03 -.254E-03 -.166E-01
0.249E+01 0.140E+02 -.777E+03 -.247E+01 -.140E+02 0.777E+03 -.236E-01 0.619E-02 0.369E+00 0.249E-05 0.269E-03 -.163E-01
-.432E+01 -.569E+01 -.779E+03 0.432E+01 0.568E+01 0.779E+03 0.554E-02 0.686E-02 0.400E+00 0.359E-04 -.912E-04 -.163E-01
0.294E+01 0.591E+01 -.780E+03 -.294E+01 -.593E+01 0.780E+03 0.147E-02 0.204E-01 0.389E+00 0.872E-04 0.257E-03 -.162E-01
0.705E+01 -.631E+01 -.773E+03 -.703E+01 0.636E+01 0.773E+03 -.162E-01 -.572E-01 0.393E+00 0.137E-03 -.220E-03 -.165E-01
-.167E+02 -.654E+01 -.747E+03 0.168E+02 0.650E+01 0.746E+03 -.853E-02 0.335E-01 0.406E+00 0.108E-04 -.209E-03 -.164E-01
-.927E+01 0.146E+02 -.742E+03 0.937E+01 -.146E+02 0.742E+03 -.944E-01 0.435E-02 0.467E+00 -.323E-04 0.186E-04 -.164E-01
-.208E+01 -.796E+01 -.721E+03 0.205E+01 0.797E+01 0.721E+03 0.170E-01 -.130E-01 0.277E+00 -.198E-03 -.149E-03 -.165E-01
-.976E+01 0.587E+01 -.772E+03 0.973E+01 -.592E+01 0.771E+03 0.263E-01 0.486E-01 0.387E+00 0.207E-04 0.643E-04 -.165E-01
-.669E+01 -.168E+02 -.756E+03 0.669E+01 0.169E+02 0.756E+03 -.388E-03 -.570E-01 0.417E+00 -.102E-03 -.154E-03 -.163E-01
-.160E+01 -.214E+01 -.785E+03 0.157E+01 0.215E+01 0.784E+03 0.216E-01 -.889E-02 0.388E+00 -.129E-03 0.180E-03 -.164E-01
0.427E+01 -.201E+02 -.774E+03 -.428E+01 0.200E+02 0.774E+03 0.330E-03 0.117E+00 0.190E+00 -.720E-04 -.207E-03 -.165E-01
-.372E+01 0.590E+01 -.782E+03 0.374E+01 -.589E+01 0.782E+03 -.149E-01 -.122E-01 0.374E+00 0.375E-04 0.186E-03 -.164E-01
0.100E+02 0.605E+02 -.243E+04 -.987E+01 -.609E+02 0.243E+04 -.145E+00 0.456E+00 0.123E+01 0.471E-04 0.611E-04 -.515E-02
0.271E+02 0.598E+02 -.260E+04 -.270E+02 -.600E+02 0.260E+04 -.388E-01 0.121E+00 0.994E+00 0.186E-04 0.148E-03 -.490E-02
0.704E+02 0.567E+02 -.250E+04 -.708E+02 -.576E+02 0.250E+04 0.440E+00 0.858E+00 0.220E+01 0.113E-03 -.190E-04 -.538E-02
-.114E+02 0.664E+02 -.258E+04 0.114E+02 -.664E+02 0.258E+04 -.192E-01 0.308E-01 0.839E+00 -.793E-04 0.258E-03 -.490E-02
0.253E+02 -.826E+02 -.245E+04 -.249E+02 0.834E+02 0.245E+04 -.370E+00 -.821E+00 0.238E+01 0.169E-03 -.183E-03 -.508E-02
0.128E+02 -.257E+02 -.262E+04 -.129E+02 0.258E+02 0.262E+04 0.573E-01 -.894E-01 0.904E+00 0.620E-04 -.162E-04 -.492E-02
0.535E+02 -.262E+02 -.257E+04 -.539E+02 0.264E+02 0.257E+04 0.386E+00 -.237E+00 0.122E+01 0.673E-05 -.199E-03 -.529E-02
0.868E+01 0.762E+01 -.264E+04 -.871E+01 -.757E+01 0.264E+04 0.219E-01 -.497E-01 0.983E+00 -.186E-03 0.432E-04 -.485E-02
0.121E+02 0.161E+02 -.264E+04 -.121E+02 -.162E+02 0.264E+04 0.382E-01 0.107E+00 0.993E+00 0.111E-03 0.889E-04 -.493E-02
-.216E+01 0.127E+02 -.261E+04 0.204E+01 -.127E+02 0.261E+04 0.119E+00 0.166E-01 0.997E+00 -.584E-04 0.345E-04 -.510E-02
-.282E+02 0.180E+02 -.263E+04 0.282E+02 -.180E+02 0.263E+04 0.296E-01 0.139E-01 0.954E+00 -.523E-04 0.202E-03 -.493E-02
-.793E+02 0.243E+02 -.253E+04 0.793E+02 -.243E+02 0.253E+04 -.463E-02 0.451E-01 0.335E+00 -.100E-03 0.105E-03 -.490E-02
-.153E+02 -.260E+02 -.263E+04 0.154E+02 0.261E+02 0.263E+04 -.701E-02 -.156E-01 0.994E+00 -.565E-05 -.138E-03 -.477E-02
-.475E+02 -.802E+02 -.247E+04 0.479E+02 0.802E+02 0.247E+04 -.355E+00 0.297E-02 0.584E+00 0.150E-04 -.117E-03 -.496E-02
-.576E+01 -.566E+02 -.261E+04 0.583E+01 0.567E+02 0.261E+04 -.866E-01 -.123E+00 0.101E+01 0.128E-03 -.190E-03 -.486E-02
-.385E+02 -.281E+02 -.261E+04 0.386E+02 0.282E+02 0.261E+04 -.150E-01 -.271E-01 0.946E+00 -.203E-03 -.758E-04 -.485E-02
-.180E+02 0.238E+02 -.224E+03 0.180E+02 -.244E+02 0.222E+03 0.399E+00 -.893E+00 0.502E+01 -.602E-05 0.658E-05 0.472E-03
-.631E+02 -.149E+02 -.243E+03 0.691E+02 0.150E+02 0.236E+03 -.471E+01 -.108E+00 0.624E+01 0.199E-05 -.675E-05 0.420E-03
-.276E+02 0.349E+02 -.319E+03 0.342E+02 -.385E+02 0.323E+03 -.651E+01 0.364E+01 -.336E+01 0.655E-04 -.348E-04 0.498E-03
0.247E+02 -.901E+02 -.336E+03 -.253E+02 0.979E+02 0.339E+03 0.485E+00 -.766E+01 -.326E+01 0.123E-04 0.439E-04 0.502E-03
-.394E+02 -.174E+03 -.168E+04 0.908E+01 0.187E+03 0.168E+04 0.290E+02 -.129E+02 -.292E+01 0.402E-04 -.432E-05 0.281E-02
0.171E+03 -.290E+01 -.181E+04 -.199E+03 -.175E+02 0.179E+04 0.287E+02 0.205E+02 0.262E+02 0.884E-04 -.126E-03 0.289E-02
-.185E+03 0.262E+03 -.166E+04 0.203E+03 -.296E+03 0.167E+04 -.182E+02 0.349E+02 -.177E+02 -.232E-04 -.243E-05 0.284E-02
0.262E+03 0.511E+02 -.168E+04 -.311E+03 -.586E+02 0.169E+04 0.487E+02 0.745E+01 -.109E+02 -.179E-04 -.459E-04 0.295E-02
-.192E+03 -.125E+03 -.175E+04 0.195E+03 0.133E+03 0.176E+04 -.295E+01 -.797E+01 -.163E+02 0.216E-04 -.186E-05 0.287E-02
-----------------------------------------------------------------------------------------------
-.749E+02 -.370E+02 0.168E+02 -.114E-12 0.199E-12 -.257E-10 0.749E+02 0.370E+02 -.161E+02 0.164E-03 -.175E-03 -.659E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00175 6.36563 0.01944 0.000953 -0.002073 -0.005683
9.61861 8.76663 0.01685 -0.000780 0.001054 -0.003956
8.23220 6.36659 0.01855 0.001183 -0.000884 -0.005737
6.84447 8.76690 0.02649 0.003384 -0.001251 -0.002549
12.38705 3.96440 0.02058 0.000838 -0.000231 -0.003482
11.00364 1.56240 0.03071 0.000528 0.000996 -0.002810
9.61767 3.96433 0.02168 0.001215 -0.000294 -0.004611
2.68830 1.56529 0.01935 0.002350 -0.004773 -0.005897
15.16032 8.76631 0.03217 0.003171 0.000142 -0.000925
13.77221 6.36730 0.01677 0.002899 -0.001293 -0.001863
12.38727 8.76608 0.02398 0.002381 -0.000091 -0.000033
5.45915 6.36622 0.01601 0.003395 0.000560 -0.003267
8.23085 1.56279 0.02648 0.002456 0.000703 -0.002912
6.84660 3.96386 0.02013 0.002439 -0.000168 -0.006652
5.45987 1.56301 0.02436 0.000211 -0.001717 -0.010811
4.07324 3.96419 0.01475 0.001551 0.000334 -0.007976
12.38754 7.16060 2.31669 0.000400 -0.000399 -0.006749
11.00270 4.75720 2.31662 -0.005379 0.002754 0.003772
9.61741 7.16398 2.31362 0.000647 -0.000600 -0.008845
13.77407 4.75989 2.30710 0.002562 -0.000090 -0.005249
11.00290 9.56074 2.32307 -0.001666 0.001260 -0.007198
4.07531 2.36062 2.31556 -0.002802 -0.002169 -0.009523
8.23367 9.56490 2.31429 -0.001100 -0.009858 0.007236
12.39235 2.35725 2.32147 -0.001608 -0.002739 -0.010907
8.23094 4.76061 2.31255 -0.002179 0.003030 -0.002856
6.84348 7.16085 2.31513 0.000705 -0.003383 -0.000321
5.45844 4.75938 2.30672 0.001916 0.002014 -0.005324
15.16063 7.15861 2.31765 0.003242 0.000358 -0.000253
9.61901 2.35563 2.32156 -0.000199 0.002536 0.000879
13.77346 9.56014 2.32645 0.001740 0.000295 -0.002638
6.84503 2.35867 2.32002 -0.001370 -0.001126 -0.013507
16.54711 9.55378 2.33525 0.001737 -0.002248 -0.004531
5.46037 3.15168 4.56881 -0.005345 -0.004967 -0.024511
4.06923 5.55251 4.55500 -0.002499 -0.001740 -0.003053
2.68220 3.15178 4.57098 -0.009542 -0.002474 -0.016926
12.38320 5.55021 4.56656 -0.003033 0.001104 -0.009581
6.84620 0.75608 4.58481 0.002650 0.000367 -0.011100
11.00181 7.95604 4.57881 0.002009 -0.003327 -0.009718
4.07193 0.75702 4.57981 -0.001844 -0.002698 -0.010547
13.77311 7.96073 4.57672 -0.000003 0.000392 -0.005989
9.61863 5.55279 4.56766 -0.001985 -0.007438 -0.001773
8.23893 3.15137 4.57088 0.001086 0.000535 -0.001053
6.84431 5.55468 4.56072 -0.011698 -0.005130 -0.003358
11.00203 3.14779 4.57980 -0.006574 0.004430 -0.002973
8.23056 7.96555 4.56581 0.000022 -0.002925 -0.011714
1.29897 0.75316 4.58447 -0.004839 -0.002511 -0.008188
5.45872 7.94675 4.59452 -0.002638 -0.003805 0.001737
9.61789 0.75160 4.58956 0.000078 0.000278 -0.009322
6.84907 3.93475 6.84391 0.005448 -0.013580 0.004018
5.45654 1.54400 6.88130 -0.005365 -0.011604 -0.015106
4.05315 3.93313 6.83483 -0.002617 -0.009112 -0.013236
8.23000 1.54760 6.88776 0.001551 0.001054 0.010633
5.45248 6.34160 6.85968 -0.004732 -0.014512 0.026208
15.15274 8.75304 6.89058 -0.003662 -0.000219 -0.009881
13.75164 6.35707 6.84039 -0.007936 -0.006065 -0.007952
12.38292 8.75493 6.88367 -0.003643 -0.001493 -0.011951
2.67899 1.54305 6.88124 -0.003004 -0.005293 -0.017016
12.37616 3.94829 6.87427 -0.003706 -0.001882 -0.011768
10.99694 1.54867 6.88867 0.001348 0.001155 -0.016762
9.61747 3.94817 6.88277 -0.034926 0.000889 0.086016
9.61427 8.75311 6.87691 0.005743 0.003520 -0.005697
8.24206 6.36206 6.83666 -0.005526 0.011460 -0.048824
6.84644 8.75280 6.88232 -0.009022 -0.001293 -0.005081
10.99880 6.35207 6.87472 -0.002724 -0.004202 -0.001348
8.39927 3.50417 9.59236 0.388930 -1.441346 2.801231
8.24662 5.32558 8.87432 1.306672 -0.033620 -0.436706
5.52788 4.88938 9.61589 0.130745 0.025069 0.097822
4.70307 6.19521 9.59585 -0.105672 0.116568 0.142349
7.63100 5.32977 9.63022 -1.353194 0.225963 1.792090
4.73997 5.30520 9.20459 -0.095182 0.101843 -0.045792
8.50361 3.28319 10.67132 -0.067984 0.445067 -3.218736
6.39352 4.40399 11.48395 0.134541 -0.117817 0.263348
7.80900 4.62298 11.23257 -0.246751 0.778712 -1.094611
-----------------------------------------------------------------------------------
total drift: -0.000315 -0.000022 -0.005635
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4198205342 eV
energy without entropy= -454.4186643025 energy(sigma->0) = -454.41943512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 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 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 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 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.374 0.216 7.215 7.805
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.793
53 0.361 0.216 7.204 7.780
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.202 7.793
62 0.380 0.223 7.214 7.816
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 0.992 0.486 0.262 1.741
66 1.169 0.707 0.355 2.231
67 1.155 0.648 0.351 2.154
68 1.180 0.630 0.354 2.164
69 0.151 0.633 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.152 0.625 0.000 0.777
72 0.154 0.626 0.000 0.780
73 0.525 0.669 0.095 1.289
--------------------------------------------------
tot 29.31 21.27 462.26 512.84
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): 5938.601
User time (sec): 4828.654
System time (sec): 1109.947
Elapsed time (sec): 5941.972
Maximum memory used (kb): 215532.
Average memory used (kb): N/A
Minor page faults: 163959
Major page faults: 0
Voluntary context switches: 3581