iterations/neb1_max2_image05_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 13:04:40
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 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 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 6 2.77 1 2.77 8 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 24 2.79 29 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 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- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 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 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 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 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 38 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.78 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 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 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 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 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 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 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 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 62 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 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 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 32 2.78 53 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 66 2.71 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
62 2.80 51 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 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 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 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 36 2.81
35 2.81
59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 66 2.77 49 2.77 64 2.77 52 2.78 62 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 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81
45 2.81
62 0.412 0.663 0.235- 66 2.24 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 61 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.330- 71 1.01 66 1.99
66 0.459 0.551 0.303- 69 1.06 65 1.99 62 2.24 49 2.71 60 2.77
67 0.245 0.507 0.331- 70 1.00 68 1.57
68 0.103 0.649 0.331- 70 0.98 67 1.57
69 0.425 0.562 0.337- 66 1.06
70 0.152 0.557 0.316- 68 0.98 67 1.00
71 0.603 0.346 0.363- 65 1.01
72 0.336 0.466 0.390-
73 0.462 0.475 0.388-
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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660673080 0.663020830 0.000727740
0.410905750 0.913069450 0.000576630
0.410879300 0.663122500 0.000824090
0.160724670 0.913064230 0.001060450
0.910596830 0.412905750 0.000748200
0.911008200 0.162696210 0.001091600
0.660928090 0.412931260 0.000888790
0.160896290 0.162906540 0.000663360
0.910762330 0.913033370 0.001209930
0.910448190 0.663217210 0.000632620
0.660628920 0.913009290 0.000820280
0.160733930 0.663113860 0.000699290
0.660921320 0.162746640 0.000966230
0.411086420 0.412820160 0.000802980
0.410970660 0.162780700 0.000866760
0.160835950 0.412853680 0.000562840
0.744256920 0.745792510 0.079799020
0.744567400 0.495399830 0.079882630
0.494350330 0.746092330 0.079738780
0.994241930 0.495669410 0.079371120
0.494474040 0.995685190 0.079995070
0.244570480 0.245705570 0.079712720
0.244562610 0.996062510 0.079739810
0.994833180 0.245210140 0.079892610
0.494511130 0.495702210 0.079743740
0.244221960 0.745694790 0.079842850
0.244454240 0.495476790 0.079456900
0.994529740 0.745520990 0.079891630
0.744932500 0.245127020 0.079997440
0.744325400 0.995613400 0.080149200
0.494574010 0.245543140 0.079947130
0.994925740 0.994805370 0.080521840
0.328460520 0.327898870 0.157336630
0.077770320 0.577947820 0.156770440
0.077469630 0.327915980 0.157197910
0.827778710 0.577880340 0.157265520
0.578138340 0.078537430 0.157908430
0.577918500 0.828448220 0.157731900
0.327736200 0.078761510 0.157702090
0.827642940 0.829041450 0.157613650
0.578537990 0.578082170 0.157332840
0.579281140 0.327905380 0.157446680
0.327942420 0.578276600 0.157042690
0.828567310 0.327368760 0.157769520
0.327280870 0.829805420 0.157230830
0.077825880 0.078168210 0.157940810
0.078579740 0.827284720 0.158425360
0.828470800 0.077943610 0.158124200
0.413039920 0.409291450 0.235687490
0.411677740 0.160254870 0.236953330
0.160392460 0.409030550 0.235097800
0.661878880 0.160638390 0.237225790
0.161681040 0.659924230 0.236398010
0.910867560 0.911269070 0.237356830
0.909351390 0.661679140 0.235444040
0.661063630 0.911414520 0.237068110
0.161112600 0.160417710 0.236934390
0.910683840 0.410901420 0.236732570
0.911346410 0.160861120 0.237365280
0.662183810 0.410853280 0.237024090
0.411304480 0.911564790 0.236896020
0.412007450 0.662582630 0.235274570
0.161524710 0.911577030 0.237181310
0.661256260 0.661445980 0.236848740
0.576649320 0.361819890 0.329699920
0.458567520 0.551055690 0.302876180
0.244629170 0.506664450 0.331150850
0.103048190 0.648592520 0.330706140
0.425093220 0.562441610 0.337424440
0.151551540 0.557209190 0.315824950
0.603076170 0.345960330 0.363325570
0.335589540 0.466396850 0.390087850
0.461854420 0.474813340 0.387533320
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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 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)
0.66067308 0.66302083 0.00072774
0.41090575 0.91306945 0.00057663
0.41087930 0.66312250 0.00082409
0.16072467 0.91306423 0.00106045
0.91059683 0.41290575 0.00074820
0.91100820 0.16269621 0.00109160
0.66092809 0.41293126 0.00088879
0.16089629 0.16290654 0.00066336
0.91076233 0.91303337 0.00120993
0.91044819 0.66321721 0.00063262
0.66062892 0.91300929 0.00082028
0.16073393 0.66311386 0.00069929
0.66092132 0.16274664 0.00096623
0.41108642 0.41282016 0.00080298
0.41097066 0.16278070 0.00086676
0.16083595 0.41285368 0.00056284
0.74425692 0.74579251 0.07979902
0.74456740 0.49539983 0.07988263
0.49435033 0.74609233 0.07973878
0.99424193 0.49566941 0.07937112
0.49447404 0.99568519 0.07999507
0.24457048 0.24570557 0.07971272
0.24456261 0.99606251 0.07973981
0.99483318 0.24521014 0.07989261
0.49451113 0.49570221 0.07974374
0.24422196 0.74569479 0.07984285
0.24445424 0.49547679 0.07945690
0.99452974 0.74552099 0.07989163
0.74493250 0.24512702 0.07999744
0.74432540 0.99561340 0.08014920
0.49457401 0.24554314 0.07994713
0.99492574 0.99480537 0.08052184
0.32846052 0.32789887 0.15733663
0.07777032 0.57794782 0.15677044
0.07746963 0.32791598 0.15719791
0.82777871 0.57788034 0.15726552
0.57813834 0.07853743 0.15790843
0.57791850 0.82844822 0.15773190
0.32773620 0.07876151 0.15770209
0.82764294 0.82904145 0.15761365
0.57853799 0.57808217 0.15733284
0.57928114 0.32790538 0.15744668
0.32794242 0.57827660 0.15704269
0.82856731 0.32736876 0.15776952
0.32728087 0.82980542 0.15723083
0.07782588 0.07816821 0.15794081
0.07857974 0.82728472 0.15842536
0.82847080 0.07794361 0.15812420
0.41303992 0.40929145 0.23568749
0.41167774 0.16025487 0.23695333
0.16039246 0.40903055 0.23509780
0.66187888 0.16063839 0.23722579
0.16168104 0.65992423 0.23639801
0.91086756 0.91126907 0.23735683
0.90935139 0.66167914 0.23544404
0.66106363 0.91141452 0.23706811
0.16111260 0.16041771 0.23693439
0.91068384 0.41090142 0.23673257
0.91134641 0.16086112 0.23736528
0.66218381 0.41085328 0.23702409
0.41130448 0.91156479 0.23689602
0.41200745 0.66258263 0.23527457
0.16152471 0.91157703 0.23718131
0.66125626 0.66144598 0.23684874
0.57664932 0.36181989 0.32969992
0.45856752 0.55105569 0.30287618
0.24462917 0.50666445 0.33115085
0.10304819 0.64859252 0.33070614
0.42509322 0.56244161 0.33742444
0.15155154 0.55720919 0.31582495
0.60307617 0.34596033 0.36332557
0.33558954 0.46639685 0.39008785
0.46185442 0.47481334 0.38753332
position of ions in cartesian coordinates (Angst):
11.00023775 6.36601853 0.02114260
9.61722441 8.76686942 0.01675249
8.23136299 6.36699472 0.02394180
6.84346316 8.76681930 0.03080863
12.38461689 3.96452953 0.02173701
11.00215388 1.56213356 0.03171361
9.61670625 3.96477446 0.02582149
2.68690499 1.56415305 0.01927221
15.15888373 8.76652300 0.03515139
13.77055775 6.36790408 0.01837914
12.38554644 8.76629179 0.02383111
5.45797869 6.36691176 0.02031606
8.22974550 1.56261776 0.02807131
6.84612105 3.96370773 0.02332851
5.45875664 1.56294479 0.02518147
4.07180523 3.96402957 0.01635186
12.38576392 7.16075382 2.31835403
11.00116713 4.75659943 2.32078311
9.61673688 7.16363255 2.31660392
13.77077778 4.75918781 2.30592251
11.00171373 9.56010745 2.32404976
4.07358446 2.35915094 2.31584681
8.23306265 9.56373030 2.31663384
12.38892472 2.35439405 2.32107305
8.23049479 4.75950274 2.31674802
6.84138521 7.15981556 2.31962740
5.45688975 4.75733836 2.30841462
15.15900819 7.15814681 2.32104458
9.61784039 2.35359597 2.32411861
13.77139252 9.55941815 2.32852761
6.84444788 2.35759136 2.32265699
16.54529386 9.55165982 2.33935370
5.45929922 3.14833289 4.57100865
4.06605594 5.54918694 4.55455947
2.67668346 3.14849717 4.56697850
12.38094900 5.54853903 4.56894274
6.84512952 0.75407998 4.58762082
10.99978440 7.95437562 4.58249220
4.07018850 0.75623149 4.58162615
13.77174254 7.96007153 4.57905675
9.61876119 5.55047691 4.57089855
8.24015814 3.14839539 4.57420587
6.84151128 5.55234374 4.56246899
11.00099396 3.14324302 4.58358515
8.22851393 7.96740682 4.56793491
1.29616914 0.75053490 4.58856154
5.45721629 7.94320423 4.60263889
9.61724836 0.74837840 4.59388946
6.84821808 3.92982669 6.84729015
5.45259415 1.53869294 6.88406585
4.04569497 3.92732165 6.83015823
8.22867490 1.54237532 6.89198147
5.45079765 6.33628642 6.86793247
15.15027010 8.74958301 6.89578850
13.74987143 6.35313625 6.84021734
12.38152550 8.75097955 6.88740049
2.67550649 1.54025646 6.88351560
12.37447066 3.94528488 6.87765224
10.99573085 1.54451387 6.89603399
9.61910911 3.94482266 6.88612160
9.61330409 8.75242238 6.88240086
8.24087794 6.36181114 6.83529383
6.84408890 8.75253990 6.89068922
10.99797331 6.35089755 6.88102726
8.39898278 3.47402679 9.57857803
8.13884082 5.29098118 8.79928368
5.52084740 4.86475708 9.62073105
4.73792442 6.22748459 9.60781115
7.83083191 5.40030351 9.80299397
4.76909732 5.35006424 9.17547668
8.60405793 3.32175065 10.55548428
6.30609443 4.47812626 11.33299307
7.75263676 4.55893750 11.25877782
--------------------------------------------------------------------------------------------------------
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 4611 (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) : 0.4224741E+04 (-0.2538720E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.248821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963004
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404387.73303161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81144010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00138838
eigenvalues EBANDS = 2474.56687307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.74105038 eV
energy without entropy = 4224.74243876 energy(sigma->0) = 4224.74151318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4329015E+04 (-0.3925966E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.248821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963004
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404387.73303161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81144010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00087256
eigenvalues EBANDS = -1854.45019274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.27375448 eV
energy without entropy = -104.27462704 energy(sigma->0) = -104.27404533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3220654E+03 (-0.3015995E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.248821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963004
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404387.73303161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81144010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00613267
eigenvalues EBANDS = -2176.52086500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33916663 eV
energy without entropy = -426.34529930 energy(sigma->0) = -426.34121086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.8478999E+01 (-0.8375649E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.248821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963004
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404387.73303161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81144010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00917746
eigenvalues EBANDS = -2185.00290897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81816582 eV
energy without entropy = -434.82734327 energy(sigma->0) = -434.82122497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.2838285E+00 (-0.2830306E+00)
number of electron 674.0000010 magnetization 69.7813791
augmentation part 188.6695991 magnetization 54.6497037
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.248821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99136E+01 rms(broyden)= 0.99131E+01
rms(prec ) = 0.99824E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963004
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404387.73303161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81144010
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00923142
eigenvalues EBANDS = -2185.28679145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10199433 eV
energy without entropy = -435.11122575 energy(sigma->0) = -435.10507147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.5757762E+02 (-0.1150348E+02)
number of electron 674.0000011 magnetization 66.5640602
augmentation part 198.5666300 magnetization 48.0779349
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.189989 electrons x Angstroem
Tr[quadrupol] -14332.857384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001056 eV
added-field ion interaction 1.613149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68137E+01 rms(broyden)= 0.68136E+01
rms(prec ) = 0.70426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
1.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26441975
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403651.36209628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.26261269
PAW double counting = 52032.32960422 -50323.53955170
entropy T*S EENTRO = 0.00071885
eigenvalues EBANDS = -2784.06568184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52437084 eV
energy without entropy = -377.52508970 energy(sigma->0) = -377.52461046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) :-0.1630550E+03 (-0.1957919E+02)
number of electron 674.0000010 magnetization 63.9356560
augmentation part 192.8982812 magnetization 50.8309832
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.728285 electrons x Angstroem
Tr[quadrupol] -14352.958525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.217765 eV
added-field ion interaction -47.585761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97388E+01 rms(broyden)= 0.97386E+01
rms(prec ) = 0.11537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
1.3788 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.84880136
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404421.62107399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67254539
PAW double counting = 56982.07597664 -55317.76090590
entropy T*S EENTRO = 0.01534350
eigenvalues EBANDS = -2069.39567628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -540.57938580 eV
energy without entropy = -540.59472931 energy(sigma->0) = -540.58450030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) : 0.5890451E+02 (-0.9336631E+01)
number of electron 674.0000011 magnetization 62.5799404
augmentation part 199.1023309 magnetization 47.8810619
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.804052 electrons x Angstroem
Tr[quadrupol] -14349.621668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.230028 eV
added-field ion interaction 82.372332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79305E+01 rms(broyden)= 0.79292E+01
rms(prec ) = 0.99754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
1.6016 0.4490 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.79463100
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403970.25329195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96428219
PAW double counting = 59884.96772408 -58253.57514809
entropy T*S EENTRO = -0.01567171
eigenvalues EBANDS = -2562.14300664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -481.67487765 eV
energy without entropy = -481.65920594 energy(sigma->0) = -481.66965375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) : 0.6443454E+02 (-0.4096770E+01)
number of electron 674.0000010 magnetization 60.4327820
augmentation part 200.9687114 magnetization 50.4271914
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.781873 electrons x Angstroem
Tr[quadrupol] -14338.824560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.092889 eV
added-field ion interaction -57.661082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55215E+01 rms(broyden)= 0.55201E+01
rms(prec ) = 0.76898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7783
1.9293 0.7328 0.3196 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.89835613
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403790.36757575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81632094
PAW double counting = 60878.25848020 -59257.52379776
entropy T*S EENTRO = 0.01977882
eigenvalues EBANDS = -2527.92750044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24033440 eV
energy without entropy = -417.26011323 energy(sigma->0) = -417.24692734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) : 0.4643468E+01 (-0.4977289E+01)
number of electron 674.0000011 magnetization 58.0551771
augmentation part 200.0859140 magnetization 41.6682258
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.141332 electrons x Angstroem
Tr[quadrupol] -14354.394406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038109 eV
added-field ion interaction 47.149274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51649E+01 rms(broyden)= 0.51646E+01
rms(prec ) = 0.64248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.2051 0.8221 0.3590 0.2643 0.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.76349141
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404081.16231619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67389496
PAW double counting = 61646.26019369 -60030.29425290
entropy T*S EENTRO = 0.00183022
eigenvalues EBANDS = -2331.42531084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59686619 eV
energy without entropy = -412.59869641 energy(sigma->0) = -412.59747626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9622
total energy-change (2. order) : 0.2890364E+02 (-0.8324857E+00)
number of electron 674.0000011 magnetization 57.2089672
augmentation part 200.5011966 magnetization 42.6922663
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.149003 electrons x Angstroem
Tr[quadrupol] -14352.632641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction 3.487996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34692E+01 rms(broyden)= 0.34691E+01
rms(prec ) = 0.40560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
1.9636 0.7763 0.7763 0.2795 0.2795 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13967329
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404116.91519832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88255268
PAW double counting = 62336.35305968 -60725.63125918
entropy T*S EENTRO = 0.00818429
eigenvalues EBANDS = -2221.11584036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69322447 eV
energy without entropy = -383.70140876 energy(sigma->0) = -383.69595256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.7051754E+01 (-0.6423145E+00)
number of electron 674.0000011 magnetization 56.0500548
augmentation part 200.9532652 magnetization 40.6966665
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.311344 electrons x Angstroem
Tr[quadrupol] -14348.518947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002836 eV
added-field ion interaction -0.143275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27754E+01 rms(broyden)= 0.27753E+01
rms(prec ) = 0.35026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6634
1.8556 0.8799 0.8799 0.1136 0.3698 0.2726 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50621630
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404021.60406789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.92949683
PAW double counting = 61836.93105341 -60219.05663572
entropy T*S EENTRO = -0.00123707
eigenvalues EBANDS = -2314.93190017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.64147085 eV
energy without entropy = -376.64023378 energy(sigma->0) = -376.64105849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) : 0.2783279E+01 (-0.4198609E+00)
number of electron 674.0000011 magnetization 54.7869654
augmentation part 200.9288479 magnetization 38.5347409
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.163378 electrons x Angstroem
Tr[quadrupol] -14346.108172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000781 eV
added-field ion interaction 0.899739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17082E+01 rms(broyden)= 0.17081E+01
rms(prec ) = 0.19507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
1.9397 0.8904 0.8904 0.5831 0.2705 0.2705 0.1138 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55128510
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403976.55341345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.40109529
PAW double counting = 61676.59991894 -60055.41607182
entropy T*S EENTRO = -0.00478912
eigenvalues EBANDS = -2360.02182061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85819220 eV
energy without entropy = -373.85340308 energy(sigma->0) = -373.85659583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.1487561E+01 (-0.1866788E+00)
number of electron 674.0000011 magnetization 53.6885085
augmentation part 200.8331661 magnetization 37.8264862
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.185814 electrons x Angstroem
Tr[quadrupol] -14345.841533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001010 eV
added-field ion interaction -1.023295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12643E+01 rms(broyden)= 0.12641E+01
rms(prec ) = 0.13556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6041
1.9636 0.8871 0.8871 0.4950 0.3042 0.3042 0.1138 0.2407 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62802183
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403976.14638192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.96985477
PAW double counting = 61792.50896862 -60171.82619853
entropy T*S EENTRO = -0.01660153
eigenvalues EBANDS = -2357.04902032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.34575363 eV
energy without entropy = -375.32915209 energy(sigma->0) = -375.34021978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.4228826E+01 (-0.9501670E-01)
number of electron 674.0000011 magnetization 51.3253576
augmentation part 200.7864198 magnetization 35.1601832
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.248044 electrons x Angstroem
Tr[quadrupol] -14346.336294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001800 eV
added-field ion interaction -1.366001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11321E+01 rms(broyden)= 0.11321E+01
rms(prec ) = 0.12483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
2.0136 0.9347 0.9347 0.6654 0.6654 0.4714 0.2748 0.2748 0.1138 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28452584
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403989.65648548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.65299147
PAW double counting = 61848.37694651 -60228.19194273
entropy T*S EENTRO = -0.00794673
eigenvalues EBANDS = -2343.61827239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.57458005 eV
energy without entropy = -379.56663332 energy(sigma->0) = -379.57193114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.5996861E+01 (-0.2327375E+00)
number of electron 674.0000011 magnetization 48.3192917
augmentation part 200.6219057 magnetization 32.8111122
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.128668 electrons x Angstroem
Tr[quadrupol] -14347.364646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -0.324688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11586E+01 rms(broyden)= 0.11585E+01
rms(prec ) = 0.12310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.1664 1.3324 1.3324 0.8470 0.5769 0.5769 0.1138 0.2782 0.2782 0.2019
0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32715442
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404022.59940260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.81737974
PAW double counting = 61926.19247109 -60306.78704819
entropy T*S EENTRO = 0.00011148
eigenvalues EBANDS = -2313.10771048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57144108 eV
energy without entropy = -385.57155256 energy(sigma->0) = -385.57147824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.4819431E+01 (-0.1874609E+00)
number of electron 674.0000011 magnetization 46.3614149
augmentation part 200.4390666 magnetization 31.2886715
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.053449 electrons x Angstroem
Tr[quadrupol] -14347.826995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -0.772762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10387E+01
rms(prec ) = 0.11107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
2.2247 1.4154 1.4154 0.9788 0.5324 0.5324 0.4670 0.1138 0.2750 0.2750
0.1981 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87948178
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404046.69630302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.05821353
PAW double counting = 61968.33883869 -60349.18018654
entropy T*S EENTRO = -0.00609684
eigenvalues EBANDS = -2290.37042363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.39087257 eV
energy without entropy = -390.38477573 energy(sigma->0) = -390.38884029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.2010041E+01 (-0.7584123E-01)
number of electron 674.0000011 magnetization 44.2733701
augmentation part 200.3498386 magnetization 29.5574417
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.090880 electrons x Angstroem
Tr[quadrupol] -14347.496840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -1.313940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90030E+00 rms(broyden)= 0.90029E+00
rms(prec ) = 0.98219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.1591 1.5629 1.2051 1.2051 0.6341 0.6341 0.5363 0.1138 0.2750 0.2750
0.3097 0.2176 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33814551
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404044.42256338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.22480700
PAW double counting = 61883.04661026 -60262.64289112
entropy T*S EENTRO = -0.00235667
eigenvalues EBANDS = -2294.52826856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.40091350 eV
energy without entropy = -392.39855683 energy(sigma->0) = -392.40012794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.3157261E+01 (-0.8307598E-01)
number of electron 674.0000011 magnetization 42.8427065
augmentation part 200.2605250 magnetization 28.7815954
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.097938 electrons x Angstroem
Tr[quadrupol] -14347.080685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -1.415982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71646E+00 rms(broyden)= 0.71645E+00
rms(prec ) = 0.81302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.0661 2.0661 1.0657 1.0657 0.6988 0.6988 0.4554 0.4554 0.1138 0.2773
0.2773 0.1986 0.2277 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23606491
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404036.77607079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.26581910
PAW double counting = 61748.84565976 -60126.56150322
entropy T*S EENTRO = 0.00430202
eigenvalues EBANDS = -2305.15804996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.55817472 eV
energy without entropy = -395.56247673 energy(sigma->0) = -395.55960872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.2229274E+01 (-0.3553757E-01)
number of electron 674.0000011 magnetization 42.1316210
augmentation part 200.2275608 magnetization 28.5625019
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.050474 electrons x Angstroem
Tr[quadrupol] -14347.035746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -0.277963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61276E+00 rms(broyden)= 0.61275E+00
rms(prec ) = 0.66759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
2.0801 2.0801 1.0435 1.0435 0.7484 0.7484 0.4521 0.4521 0.1138 0.2872
0.2872 0.2604 0.2604 0.1972 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37428993
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404033.71798071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.58823333
PAW double counting = 61692.42658718 -60069.33938917
entropy T*S EENTRO = -0.00631108
eigenvalues EBANDS = -2310.69848177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.78744883 eV
energy without entropy = -397.78113774 energy(sigma->0) = -397.78534513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.9570258E+00 (-0.8776547E-02)
number of electron 674.0000011 magnetization 39.4490877
augmentation part 200.2235980 magnetization 26.1808862
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.052179 electrons x Angstroem
Tr[quadrupol] -14346.957141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -1.688494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58741E+00 rms(broyden)= 0.58741E+00
rms(prec ) = 0.63380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
2.2293 2.2293 1.1077 1.1077 0.9365 0.9365 0.5543 0.5543 0.5474 0.1138
0.3399 0.2762 0.2762 0.2407 0.1988 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96375310
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404032.64217653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.79824940
PAW double counting = 61686.61168257 -60063.42314028
entropy T*S EENTRO = -0.01202907
eigenvalues EBANDS = -2310.62641724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.74447458 eV
energy without entropy = -398.73244552 energy(sigma->0) = -398.74046489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) :-0.2330185E+01 (-0.6079761E-01)
number of electron 674.0000011 magnetization 34.8359262
augmentation part 200.2153866 magnetization 22.7843687
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.023112 electrons x Angstroem
Tr[quadrupol] -14347.090271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.092689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57302E+00 rms(broyden)= 0.57301E+00
rms(prec ) = 0.60777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
2.9852 2.1968 1.3481 1.3481 0.8568 0.8568 0.6612 0.5908 0.5908 0.3819
0.1138 0.2768 0.2768 0.2600 0.2369 0.1982 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55962250
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404031.34982416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.12700839
PAW double counting = 61670.16481599 -60046.77951301
entropy T*S EENTRO = -0.02241632
eigenvalues EBANDS = -2313.35995599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.07465914 eV
energy without entropy = -401.05224282 energy(sigma->0) = -401.06718703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13463
total energy-change (2. order) :-0.3386896E+01 (-0.1335599E+00)
number of electron 674.0000011 magnetization 29.5991084
augmentation part 200.1728486 magnetization 19.3544696
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.001982 electrons x Angstroem
Tr[quadrupol] -14347.216045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.099621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54008E+00 rms(broyden)= 0.54006E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
4.2987 2.2095 1.4803 1.4803 0.8389 0.8389 0.7391 0.6026 0.6026 0.4834
0.1138 0.2766 0.2766 0.3148 0.2592 0.2267 0.1990 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75194828
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404026.96072635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.67598244
PAW double counting = 61605.27818270 -59981.25020876
entropy T*S EENTRO = -0.01492792
eigenvalues EBANDS = -2320.52740876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46155491 eV
energy without entropy = -404.44662699 energy(sigma->0) = -404.45657894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13661
total energy-change (2. order) :-0.3608150E+01 (-0.1338049E+00)
number of electron 674.0000011 magnetization 24.3649178
augmentation part 200.0463165 magnetization 15.9736520
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.006238 electrons x Angstroem
Tr[quadrupol] -14347.290306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.294909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53316E+00 rms(broyden)= 0.53315E+00
rms(prec ) = 0.58824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
6.1609 2.1861 1.5587 1.5587 0.8634 0.8634 0.7195 0.6030 0.6030 0.5377
0.4080 0.1138 0.2767 0.2767 0.3148 0.2419 0.2121 0.1995 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94723477
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404019.15912820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.82036333
PAW double counting = 61516.02198831 -59891.22586956
entropy T*S EENTRO = -0.01746724
eigenvalues EBANDS = -2330.04242988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06970500 eV
energy without entropy = -408.05223776 energy(sigma->0) = -408.06388259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13297
total energy-change (2. order) :-0.2434296E+01 (-0.1012598E+00)
number of electron 674.0000011 magnetization 22.5717655
augmentation part 199.9812867 magnetization 16.4171612
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.010520 electrons x Angstroem
Tr[quadrupol] -14347.409301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.403210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51778E+00 rms(broyden)= 0.51777E+00
rms(prec ) = 0.54837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
6.4876 2.1834 1.5799 1.5799 0.8715 0.8715 0.6635 0.6035 0.6035 0.4855
0.4855 0.3281 0.2768 0.2768 0.1138 0.2425 0.2145 0.1980 0.2019 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05553343
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404007.62336747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66754298
PAW double counting = 61452.78377815 -59827.79142215
entropy T*S EENTRO = -0.02909251
eigenvalues EBANDS = -2342.15257684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50400095 eV
energy without entropy = -410.47490844 energy(sigma->0) = -410.49430345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.1028822E+01 (-0.1173993E-01)
number of electron 674.0000011 magnetization 24.2979092
augmentation part 199.9657329 magnetization 19.1120801
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.001036 electrons x Angstroem
Tr[quadrupol] -14347.411338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.036600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51779E+00 rms(broyden)= 0.51778E+00
rms(prec ) = 0.54537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
6.4697 2.1712 1.5195 1.5195 0.7036 0.8562 0.8562 0.7866 0.6050 0.6050
0.5374 0.5374 0.1138 0.3283 0.2767 0.2767 0.2542 0.2350 0.2096 0.1986
0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61572719
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404001.71579949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62551132
PAW double counting = 61441.39348235 -59816.56322448
entropy T*S EENTRO = -0.02846397
eigenvalues EBANDS = -2347.44565945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53282307 eV
energy without entropy = -411.50435910 energy(sigma->0) = -411.52333508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) : 0.3218815E+00 (-0.7797351E-02)
number of electron 674.0000011 magnetization 27.5652340
augmentation part 199.9880180 magnetization 21.2052004
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.035035 electrons x Angstroem
Tr[quadrupol] -14347.437318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.238247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47349E+00 rms(broyden)= 0.47349E+00
rms(prec ) = 0.48744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
6.3387 2.1016 2.1440 1.4796 1.4796 0.8592 0.8592 0.8103 0.6138 0.6138
0.6129 0.6129 0.1138 0.3634 0.2766 0.2766 0.3108 0.2524 0.2356 0.2094
0.1988 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.89053866
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404007.84246762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06024786
PAW double counting = 61445.73632636 -59820.56486332
entropy T*S EENTRO = -0.02838600
eigenvalues EBANDS = -2343.04794093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21094153 eV
energy without entropy = -411.18255553 energy(sigma->0) = -411.20147953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) : 0.5891638E+00 (-0.1404719E-01)
number of electron 674.0000011 magnetization 29.6484807
augmentation part 199.9817322 magnetization 21.5577251
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.054700 electrons x Angstroem
Tr[quadrupol] -14347.443245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 2.096475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47942E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.49616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
6.2755 3.2770 2.1598 1.4705 1.4705 0.8787 0.8787 0.7578 0.6256 0.6256
0.6355 0.6355 0.3951 0.1138 0.2766 0.2766 0.3297 0.2823 0.2511 0.2313
0.2090 0.1987 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74871424
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404016.11142633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91194664
PAW double counting = 61480.01024462 -59854.80141244
entropy T*S EENTRO = -0.01200850
eigenvalues EBANDS = -2335.95343943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62177775 eV
energy without entropy = -410.60976925 energy(sigma->0) = -410.61777491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10363
total energy-change (2. order) : 0.1716096E+00 (-0.4305178E-02)
number of electron 674.0000011 magnetization 30.3907137
augmentation part 199.9755655 magnetization 21.5462570
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.061484 electrons x Angstroem
Tr[quadrupol] -14347.426795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 2.539960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51000E+00 rms(broyden)= 0.50999E+00
rms(prec ) = 0.52576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
6.2497 3.4626 2.1628 1.4696 1.4696 0.8809 0.8809 0.7512 0.6278 0.6278
0.6344 0.6344 0.3969 0.1138 0.2766 0.2766 0.3318 0.2856 0.2513 0.2313
0.2091 0.1987 0.1843 0.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19217679
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404018.91698227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27136642
PAW double counting = 61496.60345278 -59871.38359783
entropy T*S EENTRO = -0.00675241
eigenvalues EBANDS = -2333.79543509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45016814 eV
energy without entropy = -410.44341573 energy(sigma->0) = -410.44791734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.1645293E+00 (-0.9003578E-03)
number of electron 674.0000011 magnetization 22.7062404
augmentation part 199.9711023 magnetization 13.6535810
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.065492 electrons x Angstroem
Tr[quadrupol] -14347.428916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction 2.705525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52560E+00 rms(broyden)= 0.52560E+00
rms(prec ) = 0.53949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
7.7146 2.1305 1.7145 1.7145 1.4802 1.4802 0.9337 0.9337 0.7890 0.7890
0.6122 0.6122 0.6757 0.5159 0.1138 0.3609 0.2766 0.2766 0.3066 0.2521
0.2343 0.2093 0.1987 0.1842 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35772703
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -404020.08263260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49500266
PAW double counting = 61501.93652303 -59876.69806524
entropy T*S EENTRO = -0.00717613
eigenvalues EBANDS = -2332.87262105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28563883 eV
energy without entropy = -410.27846271 energy(sigma->0) = -410.28324679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15531
total energy-change (2. order) :-0.1363550E+01 (-0.5137483E-01)
number of electron 674.0000011 magnetization 11.4221551
augmentation part 199.9650759 magnetization 5.6210141
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.048284 electrons x Angstroem
Tr[quadrupol] -14347.234226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 1.706539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55368E+00 rms(broyden)= 0.55366E+00
rms(prec ) = 0.57094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
11.9951 2.1369 2.1369 2.1372 1.4771 1.4771 1.0557 1.0557 0.8664 0.8664
0.6070 0.6070 0.5924 0.5924 0.1138 0.3812 0.2766 0.2766 0.3216 0.2962
0.2517 0.2346 0.2093 0.1987 0.1839 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35879800
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403995.34874918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80925913
PAW double counting = 61452.74953631 -59828.02648476
entropy T*S EENTRO = -0.02979212
eigenvalues EBANDS = -2355.74735919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64918837 eV
energy without entropy = -411.61939624 energy(sigma->0) = -411.63925766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16526
total energy-change (2. order) :-0.5267716E+00 (-0.7991241E-01)
number of electron 674.0000011 magnetization 5.0580356
augmentation part 200.0135682 magnetization 3.4616055
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.052301 electrons x Angstroem
Tr[quadrupol] -14346.752864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 1.848506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46880E+00 rms(broyden)= 0.46877E+00
rms(prec ) = 0.47410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
15.4831 2.2018 2.2018 2.1215 1.4757 1.4757 1.0898 1.0898 0.8227 0.8227
0.6107 0.6107 0.5860 0.5860 0.4702 0.1138 0.2766 0.2766 0.3468 0.3161
0.2821 0.2521 0.2338 0.2093 0.1987 0.1837 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50075342
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403949.40318471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85557352
PAW double counting = 61376.31588356 -59752.46917582
entropy T*S EENTRO = 0.01355617
eigenvalues EBANDS = -2400.57496960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.17596001 eV
energy without entropy = -412.18951617 energy(sigma->0) = -412.18047873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14743
total energy-change (2. order) :-0.1533811E+01 (-0.1776012E-01)
number of electron 674.0000011 magnetization 5.0216460
augmentation part 200.0565420 magnetization 4.2660197
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.045564 electrons x Angstroem
Tr[quadrupol] -14346.351873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.338482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27934E+00 rms(broyden)= 0.27933E+00
rms(prec ) = 0.28638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
15.4098 2.1819 2.1819 2.1039 1.5056 1.5056 1.0934 1.0934 0.7818 0.7818
0.6155 0.6155 0.5722 0.5722 0.4635 0.1138 0.3352 0.3352 0.2767 0.2767
0.3042 0.2717 0.2444 0.2370 0.2094 0.1987 0.1879 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99074879
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403926.31994293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11741296
PAW double counting = 61345.54454584 -59722.10001111
entropy T*S EENTRO = 0.00513941
eigenvalues EBANDS = -2422.53326791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70977149 eV
energy without entropy = -413.71491089 energy(sigma->0) = -413.71148462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.2303525E+00 (-0.1081404E-02)
number of electron 674.0000011 magnetization 5.9390832
augmentation part 200.0655499 magnetization 5.2360242
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.041014 electrons x Angstroem
Tr[quadrupol] -14346.202064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.082473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24138E+00 rms(broyden)= 0.24138E+00
rms(prec ) = 0.24800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
15.6142 2.2993 2.2993 2.0364 1.5202 1.5202 1.1464 1.1464 0.7700 0.7700
0.6913 0.6913 0.6049 0.6049 0.5974 0.5974 0.1138 0.3793 0.2766 0.2766
0.3225 0.3008 0.2516 0.2387 0.2327 0.2093 0.1987 0.1838 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73475104
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403922.19379809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84119137
PAW double counting = 61360.82463134 -59737.56299685
entropy T*S EENTRO = 0.00423823
eigenvalues EBANDS = -2426.17374451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94012401 eV
energy without entropy = -413.94436224 energy(sigma->0) = -413.94153675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.1845561E+00 (-0.2090768E-02)
number of electron 674.0000011 magnetization 4.8702049
augmentation part 200.0831573 magnetization 4.0679819
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.042426 electrons x Angstroem
Tr[quadrupol] -14345.994380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 0.866570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25250E+00 rms(broyden)= 0.25250E+00
rms(prec ) = 0.26575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
18.4438 2.3746 2.3746 1.7882 1.7882 1.6622 1.2506 1.2506 0.9035 0.9035
0.7232 0.7232 0.6089 0.6089 0.6102 0.6102 0.1138 0.4021 0.2766 0.2766
0.3508 0.3111 0.2730 0.2515 0.2343 0.2093 0.1987 0.1877 0.1838 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51884420
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403915.99903616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58050647
PAW double counting = 61399.49042087 -59776.63856701
entropy T*S EENTRO = 0.00786467
eigenvalues EBANDS = -2431.67031659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12468009 eV
energy without entropy = -414.13254476 energy(sigma->0) = -414.12730165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12201
total energy-change (2. order) :-0.4297189E+00 (-0.3598836E-02)
number of electron 674.0000011 magnetization 2.5176138
augmentation part 200.1465361 magnetization 1.9198155
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.066783 electrons x Angstroem
Tr[quadrupol] -14345.660046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 3.555854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17996E+00 rms(broyden)= 0.17995E+00
rms(prec ) = 0.19533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
20.3690 2.2345 2.2345 2.0140 2.0140 1.4567 1.3204 1.3204 0.9341 0.9341
0.7581 0.7581 0.6117 0.6117 0.6164 0.6164 0.5214 0.1138 0.2766 0.2766
0.3628 0.3462 0.3081 0.2671 0.2505 0.2344 0.2093 0.1987 0.1876 0.1838
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20805084
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403893.03331025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86697171
PAW double counting = 61454.39378104 -59832.53391454
entropy T*S EENTRO = 0.00446537
eigenvalues EBANDS = -2456.04604660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55439897 eV
energy without entropy = -414.55886434 energy(sigma->0) = -414.55588742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11680
total energy-change (2. order) :-0.4958481E+00 (-0.2874848E-02)
number of electron 674.0000011 magnetization 1.3299521
augmentation part 200.1809847 magnetization 1.1467786
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.055290 electrons x Angstroem
Tr[quadrupol] -14345.082507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 1.459249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10635E+00 rms(broyden)= 0.10635E+00
rms(prec ) = 0.11263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
21.3063 2.2335 2.2335 2.0935 2.0935 1.4221 1.4221 1.3817 1.0070 1.0070
0.8140 0.8140 0.6089 0.6089 0.6487 0.5862 0.5862 0.1138 0.4022 0.3744
0.2766 0.2766 0.3129 0.2995 0.2595 0.2513 0.2343 0.2093 0.1987 0.1838
0.1876 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11148623
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403875.02269307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23740346
PAW double counting = 61450.26292916 -59828.73337442
entropy T*S EENTRO = -0.00078026
eigenvalues EBANDS = -2471.49082167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05024711 eV
energy without entropy = -415.04946686 energy(sigma->0) = -415.04998703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.5255727E+00 (-0.2273142E-02)
number of electron 674.0000011 magnetization 1.4789984
augmentation part 200.2098979 magnetization 1.5092632
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.086121 electrons x Angstroem
Tr[quadrupol] -14344.660555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 4.328600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10076E+00 rms(broyden)= 0.10076E+00
rms(prec ) = 0.11413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
21.4702 2.3050 2.3050 2.0285 2.0285 1.4747 1.4747 1.3458 1.0447 1.0447
0.8220 0.8220 0.6844 0.6098 0.6098 0.5997 0.5997 0.4661 0.4131 0.1138
0.2766 0.2766 0.3512 0.3142 0.2817 0.2558 0.2477 0.2344 0.2093 0.1987
0.1875 0.1838 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98071063
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403855.41840664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60950714
PAW double counting = 61454.05567755 -59832.81206133
entropy T*S EENTRO = -0.00115382
eigenvalues EBANDS = -2493.57569685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57581985 eV
energy without entropy = -415.57466603 energy(sigma->0) = -415.57543525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.1939919E+00 (-0.9831280E-03)
number of electron 674.0000011 magnetization 1.6375619
augmentation part 200.2183807 magnetization 1.6323602
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.100051 electrons x Angstroem
Tr[quadrupol] -14344.427886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 6.222771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95270E-01 rms(broyden)= 0.95268E-01
rms(prec ) = 0.11072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
21.8190 2.4138 2.4138 1.8140 1.8140 1.5748 1.5748 1.1381 1.0874 1.0874
0.8476 0.8476 0.7435 0.7435 0.7267 0.6094 0.6094 0.5505 0.4415 0.1138
0.3617 0.2766 0.2766 0.3153 0.2957 0.2636 0.2504 0.2343 0.2093 0.1987
0.1838 0.1875 0.2040 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.87480550
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403846.45249096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40145661
PAW double counting = 61458.61982926 -59837.42661777
entropy T*S EENTRO = -0.00129989
eigenvalues EBANDS = -2504.37109795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76981174 eV
energy without entropy = -415.76851185 energy(sigma->0) = -415.76937844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.4741003E-01 (-0.1303748E-02)
number of electron 674.0000011 magnetization 1.0700801
augmentation part 200.2252124 magnetization 1.0227121
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.101098 electrons x Angstroem
Tr[quadrupol] -14344.007780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 6.589567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83286E-01 rms(broyden)= 0.83284E-01
rms(prec ) = 0.89642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
22.5040 2.4275 2.4275 1.8296 1.8296 1.4249 1.4249 1.5278 1.4237 0.8921
0.8921 0.8344 0.8344 0.8626 0.6078 0.6078 0.5816 0.5816 0.5480 0.1138
0.2766 0.2766 0.3568 0.3568 0.3138 0.2890 0.2552 0.2501 0.2343 0.2093
0.1987 0.1876 0.1838 0.1691 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.24159536
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403834.23278718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34869790
PAW double counting = 61460.24508679 -59839.04139299
entropy T*S EENTRO = -0.00125027
eigenvalues EBANDS = -2516.96277484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81722177 eV
energy without entropy = -415.81597150 energy(sigma->0) = -415.81680501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.7694226E-01 (-0.1329287E-02)
number of electron 674.0000011 magnetization 0.3813254
augmentation part 200.2326693 magnetization 0.4180703
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.102557 electrons x Angstroem
Tr[quadrupol] -14343.493209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 6.684665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62795E-01 rms(broyden)= 0.62794E-01
rms(prec ) = 0.65051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
22.9957 2.5386 2.5386 2.4303 1.9181 1.9181 1.3975 1.3975 0.9404 0.9404
1.0062 1.0062 0.8333 0.8333 0.6071 0.6071 0.6578 0.5920 0.5920 0.4130
0.1138 0.3710 0.2766 0.2766 0.3181 0.3080 0.2746 0.2540 0.2493 0.2344
0.2093 0.1987 0.1875 0.1838 0.1702 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.33668406
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403818.75632588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26076762
PAW double counting = 61447.49994930 -59826.16647898
entropy T*S EENTRO = -0.00068441
eigenvalues EBANDS = -2532.65367920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89416403 eV
energy without entropy = -415.89347962 energy(sigma->0) = -415.89393589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11720
total energy-change (2. order) :-0.1445149E+00 (-0.1295058E-02)
number of electron 674.0000011 magnetization 0.7337161
augmentation part 200.2347145 magnetization 0.8670760
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.106326 electrons x Angstroem
Tr[quadrupol] -14342.976252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction 6.613083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63760E-01 rms(broyden)= 0.63760E-01
rms(prec ) = 0.66247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
22.8892 3.7270 2.4080 2.4080 1.9208 1.9208 1.4687 1.4687 1.1103 1.0271
1.0271 0.8593 0.8593 0.7845 0.7845 0.6091 0.6091 0.6192 0.6192 0.5127
0.1138 0.3880 0.3766 0.2766 0.2766 0.3162 0.3052 0.2722 0.2344 0.2517
0.2468 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26507904
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403803.22950006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10348702
PAW double counting = 61432.72881597 -59811.20243226
entropy T*S EENTRO = 0.00012627
eigenvalues EBANDS = -2548.28985836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03867891 eV
energy without entropy = -416.03880518 energy(sigma->0) = -416.03872100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12226
total energy-change (2. order) :-0.1115404E+00 (-0.1914993E-02)
number of electron 674.0000011 magnetization 1.0203864
augmentation part 200.2249491 magnetization 1.0240899
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.103912 electrons x Angstroem
Tr[quadrupol] -14342.334882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 5.842845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51931E-01 rms(broyden)= 0.51930E-01
rms(prec ) = 0.58423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
22.8625 5.2102 2.0463 2.0463 1.8391 1.8391 1.8156 1.5085 1.5085 1.0697
1.0697 0.8772 0.8772 0.8461 0.8461 0.6083 0.6083 0.6396 0.5878 0.5878
0.4233 0.1138 0.3742 0.2766 0.2766 0.3308 0.3104 0.2954 0.2698 0.2344
0.2511 0.2473 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.49485576
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403786.74063389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99846673
PAW double counting = 61436.09410169 -59814.40314479
entropy T*S EENTRO = 0.00010359
eigenvalues EBANDS = -2564.17957188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15021932 eV
energy without entropy = -416.15032291 energy(sigma->0) = -416.15025385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) :-0.8881263E-01 (-0.1091800E-02)
number of electron 674.0000011 magnetization 0.6499128
augmentation part 200.2185840 magnetization 0.5393613
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.097857 electrons x Angstroem
Tr[quadrupol] -14341.864208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 4.918455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59138E-01 rms(broyden)= 0.59137E-01
rms(prec ) = 0.69787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
23.0989 5.4558 2.2353 2.2353 1.9474 1.8133 1.8133 1.4543 1.4543 1.0538
1.0538 0.8845 0.8845 0.8807 0.8807 0.6080 0.6080 0.6758 0.5877 0.5877
0.4242 0.1138 0.3779 0.2766 0.2766 0.3205 0.3205 0.3154 0.3010 0.2658
0.2517 0.2344 0.2457 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57050150
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403774.46625420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89205981
PAW double counting = 61446.70265220 -59824.98841840
entropy T*S EENTRO = -0.00006200
eigenvalues EBANDS = -2575.53511432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23903195 eV
energy without entropy = -416.23896995 energy(sigma->0) = -416.23901128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.5244450E-01 (-0.1921868E-03)
number of electron 674.0000011 magnetization 0.2342475
augmentation part 200.2203649 magnetization 0.1741898
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.093569 electrons x Angstroem
Tr[quadrupol] -14341.780262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 4.423752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39845E-01 rms(broyden)= 0.39845E-01
rms(prec ) = 0.47146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
23.3364 6.1321 2.4944 2.4944 1.8258 1.8258 1.7561 1.4303 1.4303 1.2208
1.2208 0.9088 0.9088 0.8597 0.8597 0.8057 0.6088 0.6088 0.6059 0.6059
0.5135 0.5135 0.1138 0.3820 0.3788 0.2766 0.2766 0.3194 0.3050 0.2799
0.2651 0.2344 0.2512 0.2463 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07582326
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403771.74238867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81254320
PAW double counting = 61446.39666900 -59824.70291046
entropy T*S EENTRO = -0.00043001
eigenvalues EBANDS = -2577.71638624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29147645 eV
energy without entropy = -416.29104644 energy(sigma->0) = -416.29133312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.7303316E-01 (-0.3540138E-03)
number of electron 674.0000011 magnetization 0.1497161
augmentation part 200.2221745 magnetization 0.1459632
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.084598 electrons x Angstroem
Tr[quadrupol] -14341.716795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 3.747226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25215E-01 rms(broyden)= 0.25214E-01
rms(prec ) = 0.27172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
23.2060 8.0665 2.3254 2.3254 2.0365 2.0365 1.8287 1.8287 1.4298 1.4298
1.1022 0.9256 0.9256 0.8543 0.8543 0.8204 0.6085 0.6085 0.6503 0.6077
0.6077 0.4844 0.1138 0.3863 0.3863 0.2766 0.2766 0.3370 0.3092 0.3010
0.2724 0.2344 0.2523 0.2511 0.2450 0.2093 0.1987 0.1875 0.1838 0.1701
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39934415
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403770.13168725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72755640
PAW double counting = 61442.94283096 -59821.22420827
entropy T*S EENTRO = -0.00050477
eigenvalues EBANDS = -2578.66344429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36450962 eV
energy without entropy = -416.36400485 energy(sigma->0) = -416.36434136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.8257398E-01 (-0.4196119E-03)
number of electron 674.0000011 magnetization 0.1349995
augmentation part 200.2198273 magnetization 0.1270341
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.067937 electrons x Angstroem
Tr[quadrupol] -14341.625009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 2.806542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14162E-01 rms(broyden)= 0.14161E-01
rms(prec ) = 0.15087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
23.0739 9.2227 2.4045 2.3231 2.3231 1.8200 1.8200 1.6384 1.4245 1.4245
1.3984 0.9392 0.9392 0.8608 0.8608 0.7782 0.7782 0.6083 0.6083 0.5932
0.5932 0.5668 0.4709 0.4114 0.1138 0.3684 0.2766 0.2766 0.3277 0.3068
0.2966 0.2694 0.2344 0.2520 0.2479 0.2433 0.2093 0.1987 0.1875 0.1838
0.1701 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45873398
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403768.85505295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65431974
PAW double counting = 61444.61727434 -59822.87747271
entropy T*S EENTRO = -0.00041020
eigenvalues EBANDS = -2579.03007926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44708360 eV
energy without entropy = -416.44667340 energy(sigma->0) = -416.44694686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) :-0.3831840E-01 (-0.8642102E-04)
number of electron 674.0000011 magnetization -0.0600208
augmentation part 200.2179729 magnetization -0.0691978
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.060137 electrons x Angstroem
Tr[quadrupol] -14341.601023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 2.304888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11383E-01 rms(broyden)= 0.11383E-01
rms(prec ) = 0.13075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
23.2492 9.9925 2.5198 2.3990 2.3990 1.8227 1.8227 1.5393 1.5393 1.4286
1.4286 0.9127 0.9127 0.8816 0.8816 0.9036 0.9036 0.6085 0.6085 0.5996
0.5996 0.5793 0.5793 0.4484 0.1138 0.3740 0.3702 0.2766 0.2766 0.3230
0.3072 0.2949 0.2700 0.2344 0.2516 0.2479 0.2433 0.2093 0.1987 0.1875
0.1838 0.1701 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95710888
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403768.83144754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62221345
PAW double counting = 61446.31786257 -59824.59589871
entropy T*S EENTRO = -0.00039528
eigenvalues EBANDS = -2578.54044884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48540200 eV
energy without entropy = -416.48500672 energy(sigma->0) = -416.48527024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.4469936E-01 (-0.7987744E-04)
number of electron 674.0000011 magnetization -0.1574825
augmentation part 200.2189307 magnetization -0.1320833
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.052366 electrons x Angstroem
Tr[quadrupol] -14341.616574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.007024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12193E-01 rms(broyden)= 0.12192E-01
rms(prec ) = 0.12743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
23.3770 10.5043 2.5327 2.4564 2.4564 1.8289 1.8289 1.6946 1.6946 1.4298
1.4298 0.9226 0.9226 0.8637 0.8637 0.9472 0.9472 0.6085 0.6085 0.7434
0.6026 0.6026 0.6164 0.4531 0.1138 0.3750 0.3750 0.2766 0.2766 0.3316
0.3177 0.3073 0.2913 0.2694 0.2344 0.2517 0.2477 0.2431 0.2093 0.1987
0.1875 0.1838 0.1701 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65927103
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403769.25146811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57500958
PAW double counting = 61445.10706069 -59823.41322257
entropy T*S EENTRO = -0.00038107
eigenvalues EBANDS = -2577.79197437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53010136 eV
energy without entropy = -416.52972029 energy(sigma->0) = -416.52997434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.4060272E-01 (-0.4609410E-04)
number of electron 674.0000011 magnetization 0.0233744
augmentation part 200.2202517 magnetization 0.0666581
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.042633 electrons x Angstroem
Tr[quadrupol] -14341.634943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.633991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11784E-01 rms(broyden)= 0.11784E-01
rms(prec ) = 0.11998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
23.2037 10.9578 2.7515 1.8851 1.8851 1.9615 1.6493 1.6493 1.1437 1.1437
1.1033 0.9201 0.9201 0.7206 0.7206 0.6520 0.6520 0.5198 0.5198 0.4869
0.4869 0.4097 0.3659 0.3334 0.1688 0.1679 0.1924 0.1924 0.1849 0.1869
0.2085 0.3069 0.3069 0.2868 0.2712 0.2712 0.2431 0.2431 0.2523 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28626456
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403769.99423383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53309839
PAW double counting = 61444.03217962 -59822.36590781
entropy T*S EENTRO = -0.00042519
eigenvalues EBANDS = -2576.64728329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57070409 eV
energy without entropy = -416.57027890 energy(sigma->0) = -416.57056236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.1543122E-01 (-0.3195429E-04)
number of electron 674.0000011 magnetization 0.0423239
augmentation part 200.2182392 magnetization 0.0484192
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.037734 electrons x Angstroem
Tr[quadrupol] -14341.628303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.333633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67030E-02 rms(broyden)= 0.67027E-02
rms(prec ) = 0.85299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
23.1572 11.5417 2.6407 2.3409 1.8843 1.8843 1.5376 1.5376 1.3149 1.3149
1.1638 1.1638 0.8826 0.8826 0.6676 0.6676 0.6011 0.6011 0.5131 0.5131
0.4844 0.4159 0.3747 0.3561 0.3290 0.1689 0.1679 0.1932 0.1932 0.1846
0.1870 0.2085 0.3069 0.2935 0.2715 0.2715 0.2431 0.2431 0.2523 0.2676
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98591827
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403770.61590286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52817028
PAW double counting = 61445.08883611 -59823.42048526
entropy T*S EENTRO = -0.00049674
eigenvalues EBANDS = -2575.73777856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58613530 eV
energy without entropy = -416.58563857 energy(sigma->0) = -416.58596972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9393
total energy-change (2. order) :-0.1451039E-01 (-0.1210421E-04)
number of electron 674.0000011 magnetization 0.0374119
augmentation part 200.2171214 magnetization 0.0364976
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.031968 electrons x Angstroem
Tr[quadrupol] -14341.644488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.034490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54159E-02 rms(broyden)= 0.54157E-02
rms(prec ) = 0.71013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
23.1729 11.8121 2.6496 2.6496 1.8825 1.8825 1.7846 1.4676 1.3399 1.3399
1.1799 1.1799 0.8892 0.8892 0.6989 0.6989 0.5821 0.5821 0.5095 0.5095
0.5283 0.5283 0.4098 0.3685 0.3445 0.3229 0.1691 0.1679 0.1942 0.1942
0.1844 0.1872 0.3018 0.3018 0.2084 0.2686 0.2686 0.2439 0.2439 0.2542
0.2542 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68678709
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403771.61103775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51886656
PAW double counting = 61444.34782752 -59822.67859303
entropy T*S EENTRO = -0.00054904
eigenvalues EBANDS = -2574.44955049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60064569 eV
energy without entropy = -416.60009665 energy(sigma->0) = -416.60046268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8380
total energy-change (2. order) :-0.4519733E-02 (-0.4821900E-05)
number of electron 674.0000011 magnetization 0.0079717
augmentation part 200.2167481 magnetization 0.0062979
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.029789 electrons x Angstroem
Tr[quadrupol] -14341.656411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.963956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34508E-02 rms(broyden)= 0.34506E-02
rms(prec ) = 0.40246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
23.2099 11.9620 2.8765 2.8765 1.8877 1.8877 1.9946 1.4083 1.4083 1.1778
1.1778 1.1487 0.9014 0.9014 0.7742 0.7742 0.6106 0.6106 0.5144 0.5144
0.5729 0.5686 0.4176 0.3795 0.3584 0.3287 0.1679 0.1692 0.1916 0.1916
0.1841 0.1873 0.2083 0.3072 0.3072 0.2893 0.2661 0.2661 0.2422 0.2422
0.2534 0.2534 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61625717
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403772.13939986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51688965
PAW double counting = 61443.70723401 -59822.03450013
entropy T*S EENTRO = -0.00055101
eigenvalues EBANDS = -2573.85669871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60516542 eV
energy without entropy = -416.60461442 energy(sigma->0) = -416.60498176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7822
total energy-change (2. order) :-0.2713748E-02 (-0.3291900E-05)
number of electron 674.0000011 magnetization -0.0088026
augmentation part 200.2169181 magnetization -0.0057756
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.026797 electrons x Angstroem
Tr[quadrupol] -14341.666182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.787186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17834E-02 rms(broyden)= 0.17830E-02
rms(prec ) = 0.19511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
23.2235 12.0150 3.3601 2.7502 1.8912 1.8912 2.0239 1.4813 1.4813 1.1650
1.1650 1.1331 1.1331 0.8864 0.8864 0.6973 0.6973 0.5901 0.5901 0.5223
0.5223 0.5633 0.4911 0.4088 0.3736 0.3562 0.3284 0.1679 0.1691 0.1921
0.1921 0.1841 0.1873 0.2084 0.3024 0.3024 0.2833 0.2675 0.2675 0.2428
0.2428 0.2529 0.2529 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43949223
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403772.71551382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51633573
PAW double counting = 61442.72837068 -59821.05160973
entropy T*S EENTRO = -0.00054428
eigenvalues EBANDS = -2573.11001345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60787917 eV
energy without entropy = -416.60733489 energy(sigma->0) = -416.60769775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6696
total energy-change (2. order) :-0.8485425E-03 (-0.1114477E-05)
number of electron 674.0000011 magnetization -0.0132729
augmentation part 200.2170996 magnetization -0.0075454
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.024998 electrons x Angstroem
Tr[quadrupol] -14341.669021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.659749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17600E-02 rms(broyden)= 0.17597E-02
rms(prec ) = 0.19426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
18.7556 11.8495 2.8331 2.5017 2.0044 1.7359 1.7359 1.3893 1.3893 0.8391
0.8391 1.0574 0.9811 0.7856 0.5899 0.5899 0.6061 0.6061 0.5286 0.5286
0.5092 0.1103 0.4030 0.3703 0.1679 0.1703 0.1835 0.1873 0.2067 0.3469
0.3347 0.3115 0.2324 0.2957 0.2784 0.2717 0.2572 0.2421 0.2499 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31205773
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.04367899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51672004
PAW double counting = 61442.45195906 -59820.77398618
entropy T*S EENTRO = -0.00054330
eigenvalues EBANDS = -2572.65685953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60872771 eV
energy without entropy = -416.60818441 energy(sigma->0) = -416.60854661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.6021195E-03 (-0.8518622E-06)
number of electron 674.0000011 magnetization -0.0063098
augmentation part 200.2172131 magnetization -0.0007426
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.023538 electrons x Angstroem
Tr[quadrupol] -14341.663236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.480780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16074E-02 rms(broyden)= 0.16070E-02
rms(prec ) = 0.18317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
18.7985 11.9924 3.2924 2.6127 1.9746 1.6158 1.6158 1.4817 1.3932 1.3932
0.8451 0.8451 0.8525 0.8525 0.7651 0.5962 0.5962 0.6116 0.6116 0.5275
0.5275 0.0974 0.4159 0.3774 0.3774 0.3428 0.1679 0.1702 0.1874 0.1835
0.2069 0.3173 0.3058 0.2954 0.2320 0.2735 0.2694 0.2574 0.2420 0.2499
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13309043
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.25828658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51776749
PAW double counting = 61442.41812403 -59820.73768714
entropy T*S EENTRO = -0.00051842
eigenvalues EBANDS = -2572.26742310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60932983 eV
energy without entropy = -416.60881141 energy(sigma->0) = -416.60915703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6477
total energy-change (2. order) :-0.4945771E-03 (-0.6084454E-06)
number of electron 674.0000011 magnetization -0.0018595
augmentation part 200.2170551 magnetization 0.0017195
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.022608 electrons x Angstroem
Tr[quadrupol] -14341.659669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.326869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98857E-03 rms(broyden)= 0.98801E-03
rms(prec ) = 0.10508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
18.8514 12.0161 3.5831 2.6027 1.9243 1.9243 1.5414 1.5414 1.4158 1.4158
0.8463 0.8463 0.9366 0.9366 0.7686 0.6099 0.6099 0.6256 0.5966 0.5282
0.5282 0.1166 0.4333 0.3703 0.3703 0.3677 0.3410 0.1679 0.1702 0.1869
0.1836 0.2070 0.3167 0.3037 0.2960 0.2304 0.2738 0.2692 0.2562 0.2418
0.2516 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97918127
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.51987764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51871436
PAW double counting = 61442.66994905 -59820.99074875
entropy T*S EENTRO = -0.00051994
eigenvalues EBANDS = -2571.85212621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60982441 eV
energy without entropy = -416.60930447 energy(sigma->0) = -416.60965110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5839
total energy-change (2. order) :-0.2601263E-03 (-0.4147863E-06)
number of electron 674.0000011 magnetization 0.0016843
augmentation part 200.2169100 magnetization 0.0040494
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.020338 electrons x Angstroem
Tr[quadrupol] -14341.699972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.082884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18745E-02 rms(broyden)= 0.18742E-02
rms(prec ) = 0.26687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
18.9525 12.0385 3.8376 2.5881 1.9920 1.9920 1.5463 1.5463 1.4474 1.4474
1.0017 1.0017 0.8528 0.8528 0.8121 0.6847 0.6057 0.6057 0.6077 0.6077
0.0568 0.5204 0.5204 0.4121 0.3718 0.3718 0.3455 0.3455 0.1679 0.1701
0.1876 0.1835 0.2070 0.3168 0.3032 0.2959 0.2306 0.2746 0.2700 0.2583
0.2480 0.2471 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73519868
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.67718450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51938575
PAW double counting = 61442.86568348 -59821.18744803
entropy T*S EENTRO = -0.00053039
eigenvalues EBANDS = -2572.45079297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61008454 eV
energy without entropy = -416.60955415 energy(sigma->0) = -416.60990774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4982
total energy-change (2. order) :-0.1856598E-03 (-0.2509286E-06)
number of electron 674.0000011 magnetization 0.0002868
augmentation part 200.2167824 magnetization 0.0016314
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.019063 electrons x Angstroem
Tr[quadrupol] -14341.718265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.356272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13813E-02 rms(broyden)= 0.13809E-02
rms(prec ) = 0.20195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
19.1145 12.0387 4.0111 2.5650 2.0954 2.0954 1.5925 1.5925 1.4360 1.4360
1.0514 0.8412 0.8412 0.9333 0.9333 0.6710 0.6710 0.6024 0.6024 0.6244
0.5516 0.0680 0.4987 0.4663 0.4071 0.3752 0.3752 0.3335 0.3335 0.1679
0.1701 0.1875 0.1835 0.2069 0.3170 0.3032 0.2959 0.2301 0.2739 0.2703
0.2585 0.2482 0.2473 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00858866
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.79213673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51978921
PAW double counting = 61442.92056043 -59821.24270510
entropy T*S EENTRO = -0.00053100
eigenvalues EBANDS = -2572.60943913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61027020 eV
energy without entropy = -416.60973920 energy(sigma->0) = -416.61009320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4233
total energy-change (2. order) :-0.1984423E-03 (-0.1228921E-06)
number of electron 674.0000011 magnetization -0.0055664
augmentation part 200.2167723 magnetization -0.0041561
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.018726 electrons x Angstroem
Tr[quadrupol] -14341.727355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.499883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54256E-03 rms(broyden)= 0.54151E-03
rms(prec ) = 0.62743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
13.3097 11.8889 4.2133 2.5553 2.1833 2.1833 1.5154 1.5154 1.2556 0.8727
0.8727 0.9739 0.9739 0.6776 0.6776 0.6807 0.6147 0.6147 0.0387 0.5745
0.5188 0.4672 0.4072 0.4072 0.3704 0.1679 0.1700 0.1834 0.1872 0.3410
0.3144 0.3047 0.2966 0.2878 0.2724 0.2669 0.2350 0.2396 0.2487 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15219949
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.84092210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51981836
PAW double counting = 61442.91741615 -59821.23973230
entropy T*S EENTRO = -0.00052842
eigenvalues EBANDS = -2572.70432328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61046864 eV
energy without entropy = -416.60994022 energy(sigma->0) = -416.61029250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5463
total energy-change (2. order) :-0.2208664E-03 (-0.1850810E-06)
number of electron 674.0000011 magnetization -0.0068398
augmentation part 200.2168850 magnetization -0.0040320
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.018862 electrons x Angstroem
Tr[quadrupol] -14341.729839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.567107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98482E-03 rms(broyden)= 0.98422E-03
rms(prec ) = 0.13290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
13.3783 11.9436 4.3398 2.5047 2.2474 2.2474 1.5431 1.5431 1.2719 1.0053
1.0053 0.8662 0.8662 0.7017 0.7017 0.6570 0.6570 0.6147 0.6147 0.5989
0.0248 0.4517 0.4517 0.4024 0.3706 0.3626 0.1678 0.1700 0.1833 0.1872
0.3427 0.3144 0.3045 0.2958 0.2735 0.2675 0.2348 0.2395 0.2567 0.2486
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21942412
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.87896545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51964119
PAW double counting = 61442.87477636 -59821.19766024
entropy T*S EENTRO = -0.00051928
eigenvalues EBANDS = -2572.73298967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61068951 eV
energy without entropy = -416.61017023 energy(sigma->0) = -416.61051641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3076
total energy-change (2. order) :-0.1388575E-03 (-0.3350696E-07)
number of electron 674.0000011 magnetization -0.0065922
augmentation part 200.2168284 magnetization -0.0038035
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.018845 electrons x Angstroem
Tr[quadrupol] -14341.725434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.509461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91919E-03 rms(broyden)= 0.91861E-03
rms(prec ) = 0.12268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
13.3316 11.9489 4.3978 2.5317 2.4686 2.1988 1.6217 1.6217 1.3017 1.0751
0.7752 0.7752 0.7317 0.7317 0.9169 0.8434 0.8434 0.6157 0.6157 0.0231
0.5648 0.4553 0.4553 0.4073 0.1678 0.1701 0.1834 0.1871 0.3830 0.3680
0.3565 0.3426 0.3127 0.3043 0.2958 0.2734 0.2670 0.2346 0.2392 0.2550
0.2462 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16177746
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.91279003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51970039
PAW double counting = 61442.90881162 -59821.23192606
entropy T*S EENTRO = -0.00052489
eigenvalues EBANDS = -2572.64148032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61082836 eV
energy without entropy = -416.61030347 energy(sigma->0) = -416.61065340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2878
total energy-change (2. order) :-0.1192572E-03 (-0.2837206E-07)
number of electron 674.0000011 magnetization -0.0040361
augmentation part 200.2168245 magnetization -0.0014192
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.018954 electrons x Angstroem
Tr[quadrupol] -14341.719740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.461656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75021E-03 rms(broyden)= 0.74951E-03
rms(prec ) = 0.97712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
13.1607 12.1735 4.3970 2.7840 2.5781 2.1895 1.6028 1.6028 1.3724 1.1364
0.8439 0.8439 1.0127 0.9408 0.6862 0.6862 0.7446 0.0243 0.6118 0.6118
0.6117 0.5749 0.4588 0.4588 0.4052 0.1678 0.1700 0.1830 0.1872 0.3700
0.3657 0.3433 0.3116 0.3061 0.2957 0.2957 0.2735 0.2665 0.2345 0.2379
0.2458 0.2528 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11397272
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.89703294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51954106
PAW double counting = 61442.91629469 -59821.23937729
entropy T*S EENTRO = -0.00052459
eigenvalues EBANDS = -2572.60942474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61094762 eV
energy without entropy = -416.61042303 energy(sigma->0) = -416.61077276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.1262472E-03 (-0.3583596E-07)
number of electron 674.0000011 magnetization -0.0002153
augmentation part 200.2168105 magnetization 0.0016310
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.019047 electrons x Angstroem
Tr[quadrupol] -14341.713075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.411946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42494E-03 rms(broyden)= 0.42369E-03
rms(prec ) = 0.48785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
13.2464 12.1418 4.6351 2.9934 2.6378 2.1834 1.6751 1.6751 1.4934 1.1453
1.0384 0.8535 0.8535 0.9433 0.6593 0.6593 0.7694 0.7694 0.6256 0.6256
0.0239 0.5648 0.4755 0.4755 0.4106 0.3795 0.3655 0.3655 0.1679 0.1700
0.1827 0.1865 0.3286 0.3199 0.3041 0.2967 0.2263 0.2327 0.2734 0.2683
0.2556 0.2458 0.2483 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06426286
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.86689535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51937325
PAW double counting = 61442.91188823 -59821.23474209
entropy T*S EENTRO = -0.00052450
eigenvalues EBANDS = -2572.59003973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61107387 eV
energy without entropy = -416.61054937 energy(sigma->0) = -416.61089904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) :-0.1633056E-03 (-0.8337968E-07)
number of electron 674.0000011 magnetization -0.0025191
augmentation part 200.2167390 magnetization -0.0017792
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.019122 electrons x Angstroem
Tr[quadrupol] -14341.703922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.303396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32701E-03 rms(broyden)= 0.32539E-03
rms(prec ) = 0.40832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
11.6880 4.3430 4.3430 2.7555 2.2660 2.2660 2.0772 1.4012 1.3078 1.1389
0.8906 0.8906 0.9134 0.9134 0.7692 0.0186 0.6484 0.4967 0.4967 0.5636
0.4589 0.4589 0.4376 0.3767 0.3767 0.3422 0.1679 0.1700 0.1894 0.1868
0.3053 0.2968 0.2879 0.2792 0.2697 0.2574 0.2436 0.2514 0.2455 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95571208
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.88528896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51941322
PAW double counting = 61442.89270822 -59821.21539921
entropy T*S EENTRO = -0.00052557
eigenvalues EBANDS = -2572.46346042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61123717 eV
energy without entropy = -416.61071161 energy(sigma->0) = -416.61106198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3179
total energy-change (2. order) :-0.1258088E-03 (-0.4509210E-07)
number of electron 674.0000011 magnetization -0.0032831
augmentation part 200.2167542 magnetization -0.0021764
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.019218 electrons x Angstroem
Tr[quadrupol] -14341.695544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.195265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29278E-03 rms(broyden)= 0.29097E-03
rms(prec ) = 0.35140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
11.7811 4.7384 4.7384 3.0094 2.2476 2.2476 2.0973 1.6213 1.2745 1.1888
0.9151 0.9151 0.9317 0.9317 0.8176 0.0199 0.6382 0.4875 0.4875 0.6117
0.4818 0.4818 0.3815 0.3815 0.3953 0.3737 0.3428 0.1679 0.1699 0.1802
0.1868 0.3048 0.2985 0.2848 0.2781 0.2698 0.2375 0.2560 0.2481 0.2481
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84758158
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.88044349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51920824
PAW double counting = 61442.81036744 -59821.13293504
entropy T*S EENTRO = -0.00052612
eigenvalues EBANDS = -2572.36021905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61136298 eV
energy without entropy = -416.61083686 energy(sigma->0) = -416.61118761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3811
total energy-change (2. order) :-0.1144611E-03 (-0.8803501E-07)
number of electron 674.0000011 magnetization -0.0016044
augmentation part 200.2167661 magnetization -0.0005303
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.019350 electrons x Angstroem
Tr[quadrupol] -14341.686691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.088054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25960E-03 rms(broyden)= 0.25756E-03
rms(prec ) = 0.28458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
11.7857 4.6776 4.6776 3.0592 2.3357 2.3357 2.0804 1.6249 1.2434 1.2023
0.9157 0.9157 0.9367 0.9367 0.8398 0.0204 0.6364 0.6364 0.5308 0.5308
0.5093 0.4153 0.4153 0.4658 0.4211 0.3742 0.1679 0.1697 0.1741 0.1871
0.2054 0.3427 0.3039 0.2909 0.2909 0.2982 0.2751 0.2663 0.2502 0.2502
0.2452 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74037045
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.85548521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51899184
PAW double counting = 61442.77539992 -59821.09780985
entropy T*S EENTRO = -0.00052573
eigenvalues EBANDS = -2572.27802233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61147744 eV
energy without entropy = -416.61095172 energy(sigma->0) = -416.61130220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.5549905E-04 (-0.2372117E-07)
number of electron 674.0000011 magnetization -0.0008476
augmentation part 200.2167582 magnetization -0.0002611
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.019401 electrons x Angstroem
Tr[quadrupol] -14341.682159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.033013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17680E-03 rms(broyden)= 0.17380E-03
rms(prec ) = 0.21024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
11.8320 5.5440 4.3199 3.1068 2.3040 2.3040 2.0819 1.6473 1.2549 1.2549
1.2087 0.9079 0.9079 0.9327 0.9327 0.7108 0.0212 0.6385 0.6100 0.4689
0.4689 0.5211 0.5211 0.4248 0.4248 0.3778 0.3778 0.1693 0.1679 0.1741
0.1861 0.1861 0.3396 0.3042 0.2985 0.2928 0.2928 0.2715 0.2664 0.2452
0.2518 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68532877
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.84978051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51896536
PAW double counting = 61442.77947819 -59821.10185072
entropy T*S EENTRO = -0.00052596
eigenvalues EBANDS = -2572.22875154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61153294 eV
energy without entropy = -416.61100698 energy(sigma->0) = -416.61135762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3422
total energy-change (2. order) :-0.5487204E-04 (-0.5881294E-07)
number of electron 674.0000011 magnetization -0.0004903
augmentation part 200.2167606 magnetization -0.0001775
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.019467 electrons x Angstroem
Tr[quadrupol] -14341.674413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.920382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13279E-03 rms(broyden)= 0.12877E-03
rms(prec ) = 0.15315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
11.9832 6.2984 3.9265 3.5981 2.5084 2.5084 2.1003 1.5910 1.5910 1.3152
1.1832 0.9032 0.9032 0.9218 0.9218 0.7736 0.0215 0.6564 0.6204 0.5169
0.5169 0.5035 0.5035 0.4238 0.4238 0.4161 0.3755 0.1682 0.1688 0.1738
0.1738 0.1864 0.3397 0.2213 0.3154 0.2937 0.2937 0.3015 0.2743 0.2679
0.2541 0.2454 0.2481 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57269814
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.83731254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51889206
PAW double counting = 61442.79251176 -59821.11489297
entropy T*S EENTRO = -0.00052603
eigenvalues EBANDS = -2572.12856169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61158781 eV
energy without entropy = -416.61106179 energy(sigma->0) = -416.61141247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3451
total energy-change (2. order) :-0.4409685E-04 (-0.6034316E-07)
number of electron 674.0000011 magnetization 0.0000726
augmentation part 200.2167579 magnetization 0.0002294
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.019614 electrons x Angstroem
Tr[quadrupol] -14341.648825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.459149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70577E-04 rms(broyden)= 0.62684E-04
rms(prec ) = 0.69056E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
11.8792 6.1594 5.7435 3.6858 2.1558 2.1558 2.1180 1.6065 1.0847 1.0847
1.0044 0.8581 0.8283 0.8283 0.6701 0.6314 0.6196 0.0228 0.5346 0.4415
0.4415 0.4287 0.3704 0.3704 0.3724 0.3477 0.1696 0.1678 0.1772 0.1772
0.2031 0.3197 0.3023 0.3023 0.2760 0.2452 0.2487 0.2496 0.2643 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11146481
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.81374653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51877322
PAW double counting = 61442.80247699 -59821.12481702
entropy T*S EENTRO = -0.00052574
eigenvalues EBANDS = -2571.69086111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61163191 eV
energy without entropy = -416.61110617 energy(sigma->0) = -416.61145667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.1283346E-04 (-0.1071196E-07)
number of electron 674.0000011 magnetization 0.0004390
augmentation part 200.2167454 magnetization 0.0004798
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.019593 electrons x Angstroem
Tr[quadrupol] -14341.636728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.224819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53874E-04 rms(broyden)= 0.43023E-04
rms(prec ) = 0.48024E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
11.8796 7.0993 5.7346 3.7766 2.3355 2.1375 2.1375 1.6125 1.1001 1.1001
0.9966 0.8678 0.8678 0.8692 0.6921 0.6921 0.6284 0.6170 0.0238 0.5237
0.4445 0.4445 0.3699 0.3699 0.3787 0.1696 0.1679 0.1764 0.1771 0.1956
0.3610 0.3410 0.3228 0.3015 0.3015 0.2755 0.2642 0.2598 0.2450 0.2488
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87713508
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.81399005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51877831
PAW double counting = 61442.81722390 -59821.13964498
entropy T*S EENTRO = -0.00052648
eigenvalues EBANDS = -2571.45622399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61164474 eV
energy without entropy = -416.61111827 energy(sigma->0) = -416.61146925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2551
total energy-change (2. order) :-0.1089340E-04 (-0.1525652E-07)
number of electron 674.0000011 magnetization -0.0002151
augmentation part 200.2167388 magnetization -0.0002736
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.019515 electrons x Angstroem
Tr[quadrupol] -14341.633396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.165699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10073E-03 rms(broyden)= 0.95365E-04
rms(prec ) = 0.13599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
11.8890 7.3716 5.9067 3.7845 2.4275 2.0990 2.0990 1.7257 1.0800 1.0800
1.1723 1.0980 0.8795 0.8795 0.7767 0.6775 0.6193 0.6193 0.0269 0.5222
0.4449 0.4449 0.3933 0.3933 0.3880 0.3783 0.1679 0.1697 0.1785 0.1785
0.1980 0.3408 0.3240 0.3240 0.3037 0.3037 0.2734 0.2610 0.2577 0.2413
0.2483 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81801506
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.81068611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51877356
PAW double counting = 61442.82012143 -59821.14249399
entropy T*S EENTRO = -0.00052665
eigenvalues EBANDS = -2571.40046241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61165564 eV
energy without entropy = -416.61112899 energy(sigma->0) = -416.61148009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6890499E-05 (-0.1540108E-07)
number of electron 674.0000011 magnetization -0.0002151
augmentation part 200.2167388 magnetization -0.0002736
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.019517 electrons x Angstroem
Tr[quadrupol] -14341.633209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.165715 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81803112
Ewald energy TEWEN = 353896.63497015
-Hartree energ DENC = -403773.80504780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51873889
PAW double counting = 61442.81656952 -59821.13893551
entropy T*S EENTRO = -0.00052612
eigenvalues EBANDS = -2571.40609608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61166253 eV
energy without entropy = -416.61113640 energy(sigma->0) = -416.61148715
--------------------------------------------------------------------------------------------------------
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 -73.9304 2 -73.9202 3 -73.9258 4 -73.9370 5 -73.9285
6 -73.9325 7 -73.9288 8 -73.9297 9 -73.9423 10 -73.9202
11 -73.9309 12 -73.9187 13 -73.9373 14 -73.9320 15 -73.9351
16 -73.9239 17 -74.4446 18 -74.4570 19 -74.4371 20 -74.4437
21 -74.4431 22 -74.4514 23 -74.4361 24 -74.4586 25 -74.4442
26 -74.4429 27 -74.4499 28 -74.4436 29 -74.4563 30 -74.4525
31 -74.4531 32 -74.4510 33 -74.4585 34 -74.4416 35 -74.4694
36 -74.4481 37 -74.4438 38 -74.4343 39 -74.4468 40 -74.4488
41 -74.4414 42 -74.4402 43 -74.4487 44 -74.4405 45 -74.4292
46 -74.4463 47 -74.4758 48 -74.4373 49 -73.9296 50 -73.9237
51 -73.9663 52 -73.9365 53 -74.0201 54 -73.8978 55 -73.9444
56 -73.9349 57 -73.9360 58 -73.9289 59 -73.9287 60 -73.9339
61 -73.9383 62 -73.9791 63 -73.9073 64 -73.9337 65 -40.0246
66 -39.1808 67 -39.3974 68 -40.0779 69 -75.8952 70 -76.3941
71 -76.5687 72 -76.0657 73 -94.9484
E-fermi : -0.2804 XC(G=0): -5.1318 alpha+bet : -5.3836
Fermi energy: -0.2803589057
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1717 1.00000
2 -20.9340 1.00000
3 -20.7403 1.00000
4 -19.5439 1.00000
5 -12.2359 1.00000
6 -9.8767 1.00000
7 -9.3160 1.00000
8 -8.6465 1.00000
9 -8.5147 1.00000
10 -8.0401 1.00000
11 -8.0370 1.00000
12 -8.0353 1.00000
13 -8.0344 1.00000
14 -8.0327 1.00000
15 -8.0276 1.00000
16 -7.4382 1.00000
17 -7.3585 1.00000
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22 -6.9709 1.00000
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34 -6.4998 1.00000
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38 -6.2004 1.00000
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55 -6.0312 1.00000
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60 -5.8779 1.00000
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72 -5.5021 1.00000
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81 -5.2341 1.00000
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84 -5.1991 1.00000
85 -5.1968 1.00000
86 -5.1966 1.00000
87 -5.1850 1.00000
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276 -1.5502 1.00000
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280 -1.5126 1.00000
281 -1.5026 1.00000
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289 -1.3420 1.00000
290 -1.3413 1.00000
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292 -1.3304 1.00000
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294 -1.3168 1.00000
295 -1.2262 1.00000
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297 -1.2168 1.00000
298 -1.0513 1.00000
299 -1.0326 1.00000
300 -1.0166 1.00000
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302 -0.8162 1.00000
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304 -0.8121 1.00000
305 -0.8080 1.00000
306 -0.8071 1.00000
307 -0.7485 1.00000
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310 -0.6287 1.00000
311 -0.6209 1.00000
312 -0.6149 1.00000
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314 -0.5979 1.00000
315 -0.5570 1.00000
316 -0.4989 1.00000
317 -0.4899 1.00000
318 -0.4605 1.00000
319 -0.4136 1.00054
320 -0.4111 1.00068
321 -0.4087 1.00085
322 -0.3091 0.90845
323 -0.2917 0.68635
324 -0.2512 0.08800
325 -0.2494 0.07192
326 -0.2459 0.04397
327 -0.2437 0.02937
328 -0.2404 0.01014
329 -0.2388 0.00225
330 -0.2345 -0.01440
331 -0.2322 -0.02097
332 -0.2307 -0.02446
333 -0.2247 -0.03322
334 -0.2225 -0.03471
335 -0.2136 -0.03383
336 -0.1783 -0.00699
337 -0.1772 -0.00648
338 -0.1729 -0.00478
339 -0.0361 -0.00000
340 -0.0260 -0.00000
341 -0.0120 -0.00000
342 -0.0085 -0.00000
343 -0.0001 -0.00000
344 0.0009 -0.00000
345 0.0031 -0.00000
346 0.0074 -0.00000
347 0.0172 -0.00000
348 0.0207 -0.00000
349 0.0240 -0.00000
350 0.0253 -0.00000
351 0.0307 -0.00000
352 0.0333 -0.00000
353 0.1136 -0.00000
354 0.3045 -0.00000
355 0.3078 -0.00000
356 0.3098 -0.00000
357 0.3333 -0.00000
358 0.3339 -0.00000
359 0.3358 -0.00000
360 0.3965 -0.00000
361 0.6602 -0.00000
362 0.6764 -0.00000
363 0.7098 -0.00000
364 1.7861 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) -37.71654
E6 (eV) : -19.9437
E8 (eV) : -17.7728
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389386.41548388826.71264************ -352.17973 -203.56693 -18.70899
Hartree399628.05920399207.36825************ -239.98323 -172.10107 15.52009
E(xc) -2990.84267 -2991.18320 -3008.97873 -0.44149 -0.17825 -0.17591
Local ************************807228.48891 571.70622 376.53813 -1.19339
n-local 307.84731 300.60395 240.18643 0.57624 2.28021 1.63853
augment 3336.47791 3338.96200 3449.50531 0.80509 -1.32650 -0.64952
Kinetic 9868.37075 9876.52378 10134.95721 19.77178 -0.90114 3.88722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69219 -39.62055 -26.77311 0.02451 0.01643 -0.01730
-------------------------------------------------------------------------------------
Total -67.27189 -65.59715 -7.35861 0.27940 0.76088 0.30074
in kB -34.85068 -33.98306 -3.81218 0.14474 0.39418 0.15580
external pressure = -24.22 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.391E+00 0.312E+00 0.287E+04 0.379E+00 -.276E+00 -.287E+04 0.145E-01 -.390E-01 -.103E+01 0.260E-03 0.263E-03 -.220E-03
0.578E+00 -.197E+00 0.288E+04 -.563E+00 0.197E+00 -.287E+04 -.108E-01 -.219E-02 -.982E+00 0.280E-03 0.124E-03 -.482E-04
0.527E+00 -.465E+00 0.287E+04 -.489E+00 0.476E+00 -.287E+04 -.385E-01 -.147E-01 -.103E+01 0.490E-04 0.967E-04 -.227E-03
0.155E+01 -.120E+01 0.287E+04 -.153E+01 0.121E+01 -.287E+04 -.163E-01 -.134E-01 -.102E+01 -.220E-03 0.156E-03 -.807E-04
0.924E+00 0.147E+01 0.287E+04 -.935E+00 -.145E+01 -.287E+04 0.154E-01 -.295E-01 -.104E+01 0.132E-04 -.514E-05 -.239E-03
0.948E+00 0.161E+01 0.287E+04 -.931E+00 -.157E+01 -.287E+04 -.154E-01 -.397E-01 -.108E+01 -.211E-03 -.198E-03 -.246E-04
-.286E+00 0.214E+01 0.287E+04 0.303E+00 -.210E+01 -.287E+04 -.174E-01 -.408E-01 -.105E+01 0.223E-04 -.262E-03 -.200E-03
0.169E+01 0.552E+00 0.287E+04 -.168E+01 -.553E+00 -.287E+04 -.123E-01 0.638E-02 -.104E+01 -.220E-05 -.647E-04 -.583E-04
-.427E+00 -.177E+01 0.287E+04 0.428E+00 0.178E+01 -.286E+04 0.348E-02 -.830E-02 -.102E+01 -.270E-03 0.117E-03 -.319E-04
-.443E+00 -.140E+01 0.288E+04 0.409E+00 0.141E+01 -.288E+04 0.387E-01 -.124E-01 -.103E+01 -.421E-04 0.381E-03 -.222E-03
-.180E+01 -.723E+00 0.287E+04 0.177E+01 0.718E+00 -.287E+04 0.292E-01 0.540E-02 -.988E+00 0.210E-03 0.861E-04 0.129E-05
0.210E+00 -.174E+01 0.288E+04 -.207E+00 0.175E+01 -.288E+04 -.339E-04 -.247E-01 -.102E+01 -.267E-03 0.241E-03 -.239E-03
-.167E+01 0.107E+01 0.287E+04 0.166E+01 -.107E+01 -.287E+04 0.504E-02 0.372E-02 -.107E+01 0.115E-04 -.379E-03 -.471E-05
-.913E+00 0.974E+00 0.288E+04 0.925E+00 -.952E+00 -.287E+04 -.138E-01 -.198E-01 -.105E+01 0.225E-04 -.269E-03 -.208E-03
-.933E+00 0.631E+00 0.287E+04 0.929E+00 -.637E+00 -.287E+04 0.580E-02 0.651E-02 -.992E+00 0.201E-03 -.272E-03 -.111E-04
0.421E+00 0.345E+00 0.288E+04 -.429E+00 -.328E+00 -.288E+04 0.104E-01 -.163E-01 -.105E+01 -.578E-04 -.163E-04 -.241E-03
0.339E+00 -.192E+01 0.106E+04 -.346E+00 0.194E+01 -.106E+04 0.969E-02 -.237E-01 -.368E+00 0.289E-04 0.523E-03 -.159E-03
-.162E+01 0.460E+00 0.107E+04 0.162E+01 -.431E+00 -.107E+04 -.155E-02 -.312E-01 -.435E+00 -.220E-04 -.120E-03 0.702E-04
-.230E+01 -.233E+01 0.107E+04 0.230E+01 0.237E+01 -.107E+04 -.295E-02 -.429E-01 -.364E+00 0.173E-03 0.373E-03 0.202E-03
0.340E+01 0.514E+00 0.108E+04 -.340E+01 -.475E+00 -.108E+04 0.307E-02 -.380E-01 -.311E+00 -.415E-04 -.210E-04 -.130E-03
-.278E+00 0.135E+01 0.106E+04 0.274E+00 -.136E+01 -.106E+04 0.162E-02 0.923E-02 -.377E+00 0.194E-03 0.483E-04 0.201E-03
0.244E+01 0.372E+01 0.107E+04 -.241E+01 -.373E+01 -.107E+04 -.356E-01 0.836E-02 -.376E+00 0.631E-04 -.406E-03 0.203E-03
0.646E+00 -.134E+01 0.107E+04 -.620E+00 0.136E+01 -.107E+04 -.309E-01 -.128E-01 -.354E+00 0.797E-04 0.141E-03 0.317E-03
0.146E+01 0.230E+01 0.106E+04 -.140E+01 -.231E+01 -.106E+04 -.579E-01 0.684E-02 -.427E+00 -.104E-03 -.321E-03 0.220E-03
-.320E+01 0.460E+00 0.107E+04 0.318E+01 -.410E+00 -.107E+04 0.171E-01 -.474E-01 -.407E+00 0.494E-04 -.215E-03 0.159E-03
-.568E+00 -.530E+01 0.107E+04 0.574E+00 0.531E+01 -.107E+04 -.500E-02 -.157E-01 -.339E+00 -.530E-04 0.324E-03 0.118E-03
0.133E+01 0.704E+00 0.108E+04 -.133E+01 -.708E+00 -.108E+04 -.551E-02 0.113E-01 -.323E+00 0.128E-04 -.118E-03 -.158E-04
0.239E+01 -.497E+01 0.107E+04 -.239E+01 0.497E+01 -.107E+04 0.376E-02 -.519E-02 -.353E+00 -.148E-03 0.477E-03 -.247E-03
-.250E+01 0.351E+01 0.106E+04 0.250E+01 -.352E+01 -.106E+04 -.413E-02 0.623E-02 -.396E+00 -.611E-04 -.421E-03 0.146E-03
-.376E+00 0.473E+00 0.106E+04 0.357E+00 -.494E+00 -.106E+04 0.245E-01 0.198E-01 -.425E+00 -.675E-04 0.901E-04 -.920E-04
-.102E+01 0.495E+01 0.107E+04 0.973E+00 -.495E+01 -.107E+04 0.443E-01 0.148E-02 -.420E+00 0.102E-03 -.505E-03 0.131E-03
0.180E+00 -.241E+01 0.105E+04 -.171E+00 0.231E+01 -.105E+04 -.653E-02 0.996E-01 -.513E+00 -.204E-03 0.160E-03 0.695E-04
0.868E+01 0.167E+02 -.742E+03 -.864E+01 -.167E+02 0.742E+03 -.530E-01 0.564E-02 0.304E+00 0.706E-04 -.525E-03 0.482E-03
0.142E+02 -.488E+01 -.732E+03 -.142E+02 0.487E+01 0.731E+03 0.185E-01 0.775E-02 0.387E+00 0.609E-04 -.238E-04 0.424E-03
0.889E+01 0.931E+01 -.760E+03 -.895E+01 -.930E+01 0.759E+03 0.651E-01 -.522E-02 0.421E+00 -.852E-04 -.533E-03 0.514E-03
0.232E+01 -.355E+01 -.762E+03 -.234E+01 0.351E+01 0.762E+03 0.281E-01 0.367E-01 0.425E+00 -.225E-03 0.319E-05 0.450E-03
0.292E+01 0.133E+02 -.777E+03 -.289E+01 -.133E+02 0.777E+03 -.227E-01 0.603E-02 0.372E+00 -.112E-03 -.532E-04 0.291E-03
-.406E+01 -.586E+01 -.779E+03 0.405E+01 0.584E+01 0.779E+03 0.120E-01 0.121E-01 0.401E+00 -.123E-03 0.468E-03 0.359E-03
0.238E+01 0.572E+01 -.779E+03 -.239E+01 -.574E+01 0.779E+03 -.592E-03 0.125E-01 0.393E+00 0.818E-04 -.142E-03 0.433E-03
0.698E+01 -.579E+01 -.772E+03 -.696E+01 0.586E+01 0.771E+03 -.217E-01 -.747E-01 0.399E+00 -.185E-03 0.508E-03 0.192E-03
-.152E+02 -.699E+01 -.747E+03 0.152E+02 0.697E+01 0.747E+03 -.211E-01 0.258E-01 0.405E+00 -.290E-04 0.366E-04 0.551E-03
-.755E+01 0.136E+02 -.743E+03 0.765E+01 -.136E+02 0.743E+03 -.107E+00 0.117E-01 0.474E+00 0.906E-04 -.352E-03 0.452E-03
-.206E+01 -.736E+01 -.722E+03 0.202E+01 0.737E+01 0.722E+03 0.371E-01 -.132E-01 0.304E+00 0.190E-03 0.895E-05 0.531E-03
-.937E+01 0.528E+01 -.771E+03 0.935E+01 -.534E+01 0.771E+03 0.895E-02 0.774E-01 0.381E+00 -.760E-04 -.380E-03 0.516E-03
-.650E+01 -.153E+02 -.756E+03 0.650E+01 0.154E+02 0.755E+03 -.145E-02 -.842E-01 0.422E+00 0.185E-03 0.351E-03 0.480E-03
-.196E+01 -.155E+01 -.785E+03 0.194E+01 0.156E+01 0.784E+03 0.277E-01 -.859E-02 0.383E+00 0.508E-04 0.697E-04 0.410E-03
0.393E+01 -.189E+02 -.777E+03 -.392E+01 0.188E+02 0.777E+03 -.265E-02 0.138E+00 0.144E+00 0.124E-03 0.401E-03 0.319E-03
-.315E+01 0.598E+01 -.782E+03 0.317E+01 -.597E+01 0.782E+03 -.249E-01 -.776E-02 0.377E+00 -.196E-04 0.165E-03 0.260E-03
0.114E+02 0.572E+02 -.243E+04 -.112E+02 -.577E+02 0.243E+04 -.181E+00 0.439E+00 0.957E+00 0.799E-04 -.208E-03 0.337E-03
0.261E+02 0.566E+02 -.260E+04 -.260E+02 -.568E+02 0.260E+04 -.103E-01 0.159E+00 0.983E+00 -.299E-04 -.150E-03 0.531E-04
0.664E+02 0.560E+02 -.250E+04 -.669E+02 -.569E+02 0.250E+04 0.507E+00 0.860E+00 0.213E+01 0.947E-05 -.339E-03 0.369E-03
-.850E+01 0.652E+02 -.258E+04 0.852E+01 -.652E+02 0.258E+04 -.237E-01 0.484E-01 0.846E+00 -.315E-04 0.305E-04 0.807E-04
0.215E+02 -.800E+02 -.245E+04 -.211E+02 0.809E+02 0.245E+04 -.418E+00 -.872E+00 0.246E+01 0.157E-03 0.168E-04 0.414E-03
0.132E+02 -.247E+02 -.262E+04 -.133E+02 0.248E+02 0.262E+04 0.665E-01 -.104E+00 0.913E+00 0.257E-04 0.288E-03 0.138E-03
0.525E+02 -.254E+02 -.256E+04 -.529E+02 0.256E+02 0.256E+04 0.408E+00 -.229E+00 0.125E+01 -.677E-04 0.327E-04 0.370E-03
0.870E+01 0.671E+01 -.264E+04 -.872E+01 -.668E+01 0.264E+04 0.201E-01 -.340E-01 0.986E+00 -.204E-03 0.292E-03 0.128E-04
0.101E+02 0.150E+02 -.263E+04 -.101E+02 -.152E+02 0.263E+04 0.519E-01 0.112E+00 0.979E+00 0.321E-04 -.859E-04 0.171E-04
-.422E+01 0.121E+02 -.261E+04 0.409E+01 -.122E+02 0.261E+04 0.117E+00 0.164E-01 0.997E+00 -.108E-03 -.331E-03 0.250E-03
-.282E+02 0.182E+02 -.263E+04 0.282E+02 -.182E+02 0.263E+04 0.115E-01 0.312E-01 0.953E+00 0.298E-04 0.825E-04 0.435E-04
-.754E+02 0.226E+02 -.252E+04 0.755E+02 -.227E+02 0.252E+04 -.110E+00 0.117E+00 0.562E+00 0.165E-04 -.204E-03 0.225E-03
-.149E+02 -.260E+02 -.263E+04 0.150E+02 0.261E+02 0.263E+04 -.295E-01 -.393E-01 0.101E+01 0.379E-04 0.205E-03 -.511E-04
-.432E+02 -.770E+02 -.246E+04 0.434E+02 0.768E+02 0.246E+04 -.269E+00 0.479E-01 0.440E+00 0.655E-04 0.738E-04 0.264E-03
-.646E+01 -.540E+02 -.261E+04 0.654E+01 0.542E+02 0.261E+04 -.743E-01 -.178E+00 0.101E+01 0.140E-03 0.201E-03 0.705E-04
-.384E+02 -.284E+02 -.261E+04 0.384E+02 0.285E+02 0.261E+04 -.369E-01 -.496E-01 0.101E+01 -.158E-03 0.101E-03 0.199E-03
-.647E+01 0.251E+02 -.215E+03 0.552E+01 -.249E+02 0.208E+03 0.133E+01 -.988E+00 0.707E+01 -.115E-04 0.925E-05 0.183E-04
-.321E+02 -.747E+01 -.239E+03 0.338E+02 0.678E+01 0.235E+03 -.142E+01 0.296E+00 0.518E+01 -.696E-05 -.160E-04 0.360E-04
-.234E+02 0.383E+02 -.316E+03 0.287E+02 -.418E+02 0.319E+03 -.565E+01 0.386E+01 -.333E+01 0.301E-04 -.150E-04 0.187E-04
0.237E+02 -.886E+02 -.338E+03 -.242E+02 0.958E+02 0.341E+03 0.422E+00 -.738E+01 -.351E+01 0.288E-04 -.235E-04 -.745E-06
-.843E+02 -.209E+03 -.166E+04 0.722E+02 0.233E+03 0.166E+04 0.117E+02 -.227E+02 -.265E+01 -.166E-04 -.133E-03 0.796E-04
0.162E+03 -.897E+01 -.181E+04 -.189E+03 -.925E+01 0.178E+04 0.270E+02 0.183E+02 0.273E+02 0.168E-03 -.120E-03 0.978E-04
-.193E+03 0.248E+03 -.168E+04 0.218E+03 -.276E+03 0.170E+04 -.256E+02 0.276E+02 -.200E+02 -.124E-03 0.102E-03 -.631E-04
0.271E+03 0.454E+02 -.168E+04 -.320E+03 -.475E+02 0.169E+04 0.487E+02 0.112E+01 -.548E+01 0.103E-03 -.454E-04 -.446E-04
-.165E+03 -.524E+02 -.179E+04 0.167E+03 0.592E+02 0.180E+04 -.828E+00 -.594E+01 -.182E+02 -.667E-04 -.561E-04 -.773E-04
-----------------------------------------------------------------------------------------------
-.555E+02 -.144E+02 0.128E+02 -.853E-13 0.213E-12 0.568E-11 0.555E+02 0.144E+02 -.128E+02 0.102E-03 -.281E-03 0.866E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00024 6.36602 0.02114 0.002578 -0.003344 -0.002875
9.61722 8.76687 0.01675 0.004497 -0.001354 0.008058
8.23136 6.36699 0.02394 -0.000615 -0.002844 -0.013831
6.84346 8.76682 0.03081 -0.000224 -0.000943 -0.005521
12.38462 3.96453 0.02174 0.004982 -0.001793 -0.003879
11.00215 1.56213 0.03171 0.001439 0.000043 0.000727
9.61671 3.96477 0.02582 -0.000093 -0.002115 -0.010364
2.68690 1.56415 0.01927 -0.001851 0.005112 -0.005019
15.15888 8.76652 0.03515 0.003445 -0.001591 0.001392
13.77056 6.36790 0.01838 0.003954 -0.002156 -0.001787
12.38555 8.76629 0.02383 0.002790 0.000058 0.007897
5.45798 6.36691 0.02032 0.002187 -0.004872 -0.009228
8.22975 1.56262 0.02807 0.000786 0.002220 -0.001660
6.84612 3.96371 0.02333 -0.001724 0.001746 -0.004344
5.45876 1.56294 0.02518 0.002118 0.000483 -0.003962
4.07181 3.96403 0.01635 0.002724 0.000872 -0.011307
12.38576 7.16075 2.31835 0.002233 -0.004362 -0.003792
11.00117 4.75660 2.32078 -0.001868 -0.002721 -0.013045
9.61674 7.16363 2.31660 -0.005633 -0.000385 -0.003329
13.77078 4.75919 2.30592 0.008429 0.000672 0.003345
11.00171 9.56011 2.32405 -0.002411 -0.000638 0.002986
4.07358 2.35915 2.31585 -0.008095 -0.004232 -0.019868
8.23306 9.56373 2.31663 -0.004932 0.003832 -0.008734
12.38892 2.35439 2.32107 0.002901 0.001578 0.001418
8.23049 4.75950 2.31675 -0.005578 0.003268 -0.003517
6.84139 7.15982 2.31963 0.001621 0.001406 0.001356
5.45689 4.75734 2.30841 -0.002441 0.007264 0.002671
15.15901 7.15815 2.32104 0.005146 -0.004825 0.001881
9.61784 2.35360 2.32412 0.000862 0.001305 -0.005233
13.77139 9.55942 2.32853 0.005070 -0.001216 -0.003589
6.84445 2.35759 2.32266 -0.003294 -0.001357 -0.007977
16.54529 9.55166 2.33935 0.001885 -0.005881 0.001894
5.45930 3.14833 4.57101 -0.009506 -0.000200 -0.026518
4.06606 5.54919 4.55456 0.009663 0.003861 0.007915
2.67668 3.14850 4.56698 0.009796 0.003922 -0.001581
12.38095 5.54854 4.56894 0.000999 -0.000864 -0.012436
6.84513 0.75408 4.58762 0.001887 0.003000 -0.013241
10.99978 7.95438 4.58249 -0.000089 -0.002093 -0.014829
4.07019 0.75623 4.58163 -0.002526 -0.006443 -0.014370
13.77174 7.96007 4.57906 -0.002988 -0.009480 -0.001910
9.61876 5.55048 4.57090 -0.014465 0.001222 -0.001319
8.24016 3.14840 4.57421 -0.012338 0.008126 0.002763
6.84151 5.55234 4.56247 -0.002381 -0.003720 0.028813
11.00099 3.14324 4.58359 -0.019993 0.019086 0.000850
8.22851 7.96741 4.56793 0.002213 -0.031411 0.013208
1.29617 0.75053 4.58856 -0.000772 -0.006553 -0.016190
5.45722 7.94320 4.60264 -0.000178 -0.022440 0.010073
9.61725 0.74838 4.59389 -0.006007 0.001590 -0.009955
6.84822 3.92983 6.84729 0.021824 0.009061 0.036723
5.45259 1.53869 6.88407 0.017337 0.022017 -0.019416
4.04569 3.92732 6.83016 0.027313 -0.028263 -0.023206
8.22867 1.54238 6.89198 -0.005722 0.013801 -0.009984
5.45080 6.33629 6.86793 -0.014968 -0.038303 0.058122
15.15027 8.74958 6.89579 -0.001801 0.000250 -0.009910
13.74987 6.35314 6.84022 -0.009770 -0.001566 -0.000423
12.38153 8.75098 6.88740 -0.004639 0.004209 -0.014918
2.67551 1.54026 6.88352 0.003004 -0.005854 -0.017120
12.37447 3.94528 6.87765 -0.009815 -0.002177 -0.018128
10.99573 1.54451 6.89603 -0.011873 0.007518 -0.025550
9.61911 3.94482 6.88612 -0.050657 0.009726 0.034373
9.61330 8.75242 6.88240 -0.012773 -0.021098 -0.028532
8.24088 6.36181 6.83529 -0.035671 -0.114357 0.182262
6.84409 8.75254 6.89069 0.005765 -0.018228 -0.029927
10.99797 6.35090 6.88103 -0.007305 -0.009681 -0.033987
8.39898 3.47403 9.57858 0.381581 -0.751942 0.725531
8.13884 5.29098 8.79928 0.198934 -0.403905 1.345931
5.52085 4.86476 9.62073 -0.385125 0.431460 0.013125
4.73792 6.22748 9.60781 -0.013903 -0.163239 0.090142
7.83083 5.40030 9.80299 -0.391693 1.616013 -0.075050
4.76910 5.35006 9.17548 0.360193 0.077570 0.107279
8.60406 3.32175 10.55548 -0.785820 -0.454116 -0.186766
6.30609 4.47813 11.33299 -0.411167 -0.976704 0.545239
7.75264 4.55894 11.25878 1.162551 0.856977 -2.487848
-----------------------------------------------------------------------------------
total drift: -0.000385 -0.000069 -0.000867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3281985577 eV
energy without entropy= -454.3276724329 energy(sigma->0) = -454.32802318
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
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 0.214 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 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
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 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.197 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 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.369 0.213 7.211 7.793
52 0.375 0.215 7.202 7.793
53 0.359 0.216 7.200 7.776
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 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.206 7.799
61 0.376 0.215 7.202 7.792
62 0.381 0.224 7.210 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.203 7.792
65 1.126 0.607 0.338 2.071
66 1.048 0.602 0.285 1.934
67 1.130 0.631 0.335 2.096
68 1.170 0.619 0.348 2.137
69 0.148 0.637 0.000 0.785
70 0.148 0.638 0.000 0.786
71 0.151 0.629 0.000 0.781
72 0.154 0.628 0.000 0.782
73 0.525 0.662 0.098 1.285
--------------------------------------------------
tot 29.28 21.26 462.24 512.78
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): 5516.417
User time (sec): 4735.535
System time (sec): 780.882
Elapsed time (sec): 5522.784
Maximum memory used (kb): 217852.
Average memory used (kb): N/A
Minor page faults: 303743
Major page faults: 8
Voluntary context switches: 3620