iterations/neb1_max2_image01_iter10_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 06:12:23
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80
27 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 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 36 2.77 21 2.77 28 2.77 38 2.77 30 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 40 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 25 2.77 18 2.77 31 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 33 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.77
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 44 2.76 39 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77
51 2.77 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78 33 2.78
49 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 42 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 29 2.76 35 2.76 48 2.76 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 46 2.75 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 47 2.77 24 2.77 32 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.74 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80
60 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.79 53 2.80 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 68 2.76 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 52 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.24 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.541 0.401 0.320- 69 0.96 66 1.62
66 0.450 0.561 0.303- 69 1.04 65 1.62 62 2.24 49 2.74
67 0.252 0.500 0.326- 70 1.00 68 1.57
68 0.104 0.634 0.325- 70 0.99 67 1.57 53 2.76
69 0.448 0.478 0.319- 65 0.96 66 1.04
70 0.152 0.532 0.322- 68 0.99 67 1.00
71 0.599 0.388 0.381-
72 0.328 0.521 0.399-
73 0.471 0.407 0.406-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660945280 0.663146080 0.000633810
0.411154800 0.913076380 0.000450890
0.411134180 0.663168750 0.000559120
0.160881930 0.913211700 0.000694110
0.911013000 0.412958860 0.000698900
0.911334830 0.162786460 0.000975130
0.661244340 0.412925980 0.000681220
0.161248050 0.163160250 0.000812940
0.910910570 0.913079070 0.000820710
0.910678780 0.663188470 0.000498410
0.660989150 0.912929570 0.000673030
0.160849170 0.663156950 0.000391480
0.661221620 0.162630180 0.000839310
0.411293860 0.412778590 0.000552550
0.411149720 0.162883390 0.000966080
0.161126810 0.412808250 0.000686490
0.744573840 0.745986580 0.079758620
0.745058050 0.495744850 0.079638260
0.494726280 0.746320600 0.079551100
0.994682000 0.495958820 0.079503600
0.494845320 0.995875090 0.079905580
0.245259010 0.246450760 0.080217270
0.244757100 0.996698470 0.079548420
0.995455070 0.245993980 0.079951760
0.494979550 0.495795080 0.079327570
0.244439280 0.746164940 0.079259520
0.244845550 0.495762430 0.079327830
0.994536180 0.745873190 0.079488490
0.745064370 0.245580790 0.079741640
0.744476740 0.995954630 0.079975390
0.494686390 0.245987540 0.079922020
0.994782680 0.995917380 0.080047820
0.328660710 0.329310080 0.157894960
0.077897750 0.578863130 0.156696550
0.078604190 0.328949910 0.157806490
0.828213540 0.578477770 0.157320480
0.578030370 0.079003940 0.157878370
0.578084500 0.829160960 0.157659140
0.328055820 0.079556810 0.157814510
0.827884140 0.829709230 0.157414300
0.579090960 0.578904760 0.156860290
0.579412070 0.328428520 0.156989940
0.328461160 0.579569590 0.156300620
0.829872140 0.327647350 0.157302150
0.326921230 0.831428090 0.156665240
0.078231150 0.079493040 0.157847390
0.077823380 0.829821670 0.157262470
0.828491370 0.078952260 0.157845220
0.411658180 0.411790740 0.235070410
0.411627370 0.161081020 0.237209200
0.159158010 0.412784360 0.236360540
0.662090100 0.161546780 0.236776980
0.160833650 0.664142010 0.234562920
0.911095110 0.912543470 0.237071440
0.909693370 0.663334680 0.235622630
0.661363640 0.912373870 0.237074670
0.161356640 0.161863250 0.237231800
0.911271280 0.412087540 0.236843730
0.911821600 0.161799450 0.237223830
0.664165370 0.411937470 0.235371840
0.411389010 0.913216450 0.236877570
0.412041660 0.666027120 0.234212580
0.161428450 0.913164050 0.236827460
0.661746360 0.662682760 0.236810320
0.541026490 0.401177530 0.319840430
0.450226900 0.561166210 0.302991210
0.252433540 0.500483220 0.326369990
0.103965910 0.634399070 0.324857660
0.447581870 0.478376530 0.318696420
0.151959520 0.531661750 0.322061130
0.599032980 0.387545520 0.380706100
0.327733700 0.521229010 0.399130390
0.471385450 0.406674390 0.406322950
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66094528 0.66314608 0.00063381
0.41115480 0.91307638 0.00045089
0.41113418 0.66316875 0.00055912
0.16088193 0.91321170 0.00069411
0.91101300 0.41295886 0.00069890
0.91133483 0.16278646 0.00097513
0.66124434 0.41292598 0.00068122
0.16124805 0.16316025 0.00081294
0.91091057 0.91307907 0.00082071
0.91067878 0.66318847 0.00049841
0.66098915 0.91292957 0.00067303
0.16084917 0.66315695 0.00039148
0.66122162 0.16263018 0.00083931
0.41129386 0.41277859 0.00055255
0.41114972 0.16288339 0.00096608
0.16112681 0.41280825 0.00068649
0.74457384 0.74598658 0.07975862
0.74505805 0.49574485 0.07963826
0.49472628 0.74632060 0.07955110
0.99468200 0.49595882 0.07950360
0.49484532 0.99587509 0.07990558
0.24525901 0.24645076 0.08021727
0.24475710 0.99669847 0.07954842
0.99545507 0.24599398 0.07995176
0.49497955 0.49579508 0.07932757
0.24443928 0.74616494 0.07925952
0.24484555 0.49576243 0.07932783
0.99453618 0.74587319 0.07948849
0.74506437 0.24558079 0.07974164
0.74447674 0.99595463 0.07997539
0.49468639 0.24598754 0.07992202
0.99478268 0.99591738 0.08004782
0.32866071 0.32931008 0.15789496
0.07789775 0.57886313 0.15669655
0.07860419 0.32894991 0.15780649
0.82821354 0.57847777 0.15732048
0.57803037 0.07900394 0.15787837
0.57808450 0.82916096 0.15765914
0.32805582 0.07955681 0.15781451
0.82788414 0.82970923 0.15741430
0.57909096 0.57890476 0.15686029
0.57941207 0.32842852 0.15698994
0.32846116 0.57956959 0.15630062
0.82987214 0.32764735 0.15730215
0.32692123 0.83142809 0.15666524
0.07823115 0.07949304 0.15784739
0.07782338 0.82982167 0.15726247
0.82849137 0.07895226 0.15784522
0.41165818 0.41179074 0.23507041
0.41162737 0.16108102 0.23720920
0.15915801 0.41278436 0.23636054
0.66209010 0.16154678 0.23677698
0.16083365 0.66414201 0.23456292
0.91109511 0.91254347 0.23707144
0.90969337 0.66333468 0.23562263
0.66136364 0.91237387 0.23707467
0.16135664 0.16186325 0.23723180
0.91127128 0.41208754 0.23684373
0.91182160 0.16179945 0.23722383
0.66416537 0.41193747 0.23537184
0.41138901 0.91321645 0.23687757
0.41204166 0.66602712 0.23421258
0.16142845 0.91316405 0.23682746
0.66174636 0.66268276 0.23681032
0.54102649 0.40117753 0.31984043
0.45022690 0.56116621 0.30299121
0.25243354 0.50048322 0.32636999
0.10396591 0.63439907 0.32485766
0.44758187 0.47837653 0.31869642
0.15195952 0.53166175 0.32206113
0.59903298 0.38754552 0.38070610
0.32773370 0.52122901 0.39913039
0.47138545 0.40667439 0.40632295
position of ions in cartesian coordinates (Angst):
11.00395037 6.36722129 0.01841371
9.62002445 8.76693619 0.01309944
8.23444556 6.36743896 0.01624378
6.84602452 8.76823547 0.02016557
12.38952579 3.96503957 0.02030473
11.00627587 1.56300014 0.02832988
9.62018357 3.96472387 0.01979108
2.69221145 1.56658910 0.02361787
15.16078120 8.76696202 0.02384360
13.77295549 6.36762830 0.01448001
12.38909887 8.76552659 0.01955314
5.45949547 6.36732566 0.01137344
8.23242960 1.56149961 0.02438398
6.84819075 3.96330870 0.01605291
5.46131131 1.56393081 0.02806695
4.07477831 3.96359348 0.01994419
12.39035390 7.16261738 2.31718026
11.00851994 4.75991227 2.31368351
9.62217081 7.16582448 2.31115130
13.77726163 4.76196671 2.30977131
11.00688326 9.56193103 2.32144980
4.08534921 2.36630597 2.33050515
8.23874475 9.56983674 2.31107344
12.40016516 2.36192018 2.32279144
8.23620327 4.76039456 2.30465722
6.84640118 7.16432991 2.30268020
5.46281183 4.76008107 2.30466477
15.16103259 7.16152866 2.30933233
9.62181822 2.35795292 2.31668695
13.77496257 9.56269473 2.32347795
6.84815759 2.36185834 2.32192742
16.54987280 9.56233708 2.32558222
5.46934190 3.16188275 4.58722937
4.07254292 5.55797547 4.55241267
2.69499388 3.15842457 4.58465911
12.38908222 5.55427542 4.57053934
6.84651877 0.75855921 4.58674739
11.00557633 7.96121922 4.58037823
4.07814095 0.76386762 4.58489211
13.77811906 7.96648346 4.57326504
9.62945229 5.55837518 4.55716972
8.24451006 3.15341842 4.56093636
6.85443042 5.56475857 4.54090995
11.01700523 3.14591799 4.57000681
8.23352220 7.98298715 4.55150304
1.30800651 0.76325533 4.58584735
5.46289434 7.96756305 4.56885401
9.62306814 0.75806301 4.58578431
6.84675384 3.95382382 6.82936232
5.45661562 1.54662529 6.89149932
4.05281799 3.96336410 6.86684370
8.23605257 1.55109730 6.87894229
5.46478404 6.37678375 6.81461851
15.15985811 8.76181944 6.88749706
13.76284086 6.36903214 6.84540564
12.39017031 8.76019101 6.88759090
2.68622552 1.55413590 6.89215591
12.38755920 3.95667356 6.88088154
11.00620120 1.55352332 6.89192436
9.64708898 3.95523265 6.83811958
9.62339759 8.76828108 6.88186467
8.26035193 6.39488370 6.80444029
6.85181958 8.76777796 6.88040886
11.01026347 6.36277271 6.87991090
8.22221345 3.85192070 9.29213583
8.10241669 5.38805785 8.80262536
5.57310857 4.80540790 9.48183530
4.66941866 6.09120583 9.43789846
7.61415112 4.59314971 9.25889958
4.63199984 5.10476970 9.35665252
8.78975720 3.72103246 11.06043033
6.52295709 5.00459936 11.59570039
7.48058183 3.90469900 11.80466160
--------------------------------------------------------------------------------------------------------
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 4628 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4220046E+04 (-0.2538047E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.836811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741736
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -403218.62464059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24296248
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00076257
eigenvalues EBANDS = 2471.75170784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.04571671 eV
energy without entropy = 4220.04495415 energy(sigma->0) = 4220.04546252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4323573E+04 (-0.3922261E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.836811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741736
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -403218.62464059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24296248
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00462379
eigenvalues EBANDS = -1851.81563806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.52701554 eV
energy without entropy = -103.52239176 energy(sigma->0) = -103.52547428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3235111E+03 (-0.3018224E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.836811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741736
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -403218.62464059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24296248
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00985832
eigenvalues EBANDS = -2175.34121719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.03811257 eV
energy without entropy = -427.04797089 energy(sigma->0) = -427.04139867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8504705E+01 (-0.8400531E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.836811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741736
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -403218.62464059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24296248
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01092345
eigenvalues EBANDS = -2183.84698704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.54281729 eV
energy without entropy = -435.55374074 energy(sigma->0) = -435.54645844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2953976E+00 (-0.2945674E+00)
number of electron 674.0000009 magnetization 69.8697286
augmentation part 188.2879861 magnetization 53.6368598
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.836811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98138E+01 rms(broyden)= 0.98134E+01
rms(prec ) = 0.98920E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741736
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -403218.62464059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.24296248
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01107810
eigenvalues EBANDS = -2184.14253934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.83821493 eV
energy without entropy = -435.84929303 energy(sigma->0) = -435.84190763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4562771E+02 (-0.1111164E+02)
number of electron 674.0000009 magnetization 67.3409232
augmentation part 199.4515283 magnetization 50.8093663
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.898005 electrons x Angstroem
Tr[quadrupol] -14383.526837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023592 eV
added-field ion interaction 10.223842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73656E+01 rms(broyden)= 0.73648E+01
rms(prec ) = 0.79670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.85253180
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402371.28503933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61816366
PAW double counting = 51950.79805070 -50242.75343460
entropy T*S EENTRO = 0.00547545
eigenvalues EBANDS = -2910.61183566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.21050464 eV
energy without entropy = -390.21598009 energy(sigma->0) = -390.21232979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.4237273E+03 (-0.4400133E+02)
number of electron 674.0000008 magnetization 65.9033116
augmentation part 181.6357034 magnetization 45.5687912
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.640428 electrons x Angstroem
Tr[quadrupol] -14403.875577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.290001 eV
added-field ion interaction -75.601668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15099E+02 rms(broyden)= 0.15098E+02
rms(prec ) = 0.20449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5736
1.0118 0.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.76061255
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -403165.23927556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30007334
PAW double counting = 55467.35516511 -53789.20722783
entropy T*S EENTRO = -0.00068249
eigenvalues EBANDS = -2416.07207967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -813.93783121 eV
energy without entropy = -813.93714872 energy(sigma->0) = -813.93760371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.3234694E+03 (-0.1051624E+02)
number of electron 674.0000009 magnetization 62.9212111
augmentation part 195.2428007 magnetization 50.5544351
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.461779 electrons x Angstroem
Tr[quadrupol] -14400.407927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062512 eV
added-field ion interaction 34.087974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90034E+01 rms(broyden)= 0.90031E+01
rms(prec ) = 0.10103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
1.3479 0.3145 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.67774413
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402988.25926413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.86135445
PAW double counting = 57296.22989386 -55641.67571921
entropy T*S EENTRO = 0.00607771
eigenvalues EBANDS = -2356.47410071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.46843055 eV
energy without entropy = -490.47450826 energy(sigma->0) = -490.47045645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.6333691E+02 (-0.6726745E+01)
number of electron 674.0000009 magnetization 59.9520712
augmentation part 199.6411709 magnetization 50.0813557
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.839445 electrons x Angstroem
Tr[quadrupol] -14379.626205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020615 eV
added-field ion interaction -24.584612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61669E+01 rms(broyden)= 0.61666E+01
rms(prec ) = 0.84870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
1.7060 0.6879 0.3463 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.04705467
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402327.19878859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88097591
PAW double counting = 60140.01623249 -58517.26738964
entropy T*S EENTRO = -0.01202334
eigenvalues EBANDS = -2867.76316481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.13151997 eV
energy without entropy = -427.11949663 energy(sigma->0) = -427.12751219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) : 0.5582481E+02 (-0.3611906E+01)
number of electron 674.0000009 magnetization 57.6111899
augmentation part 200.0785796 magnetization 41.7887476
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.672954 electrons x Angstroem
Tr[quadrupol] -14405.280699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081878 eV
added-field ion interaction -58.978244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27542E+01 rms(broyden)= 0.27541E+01
rms(prec ) = 0.36482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
1.8662 0.6602 0.6602 0.3316 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.59215976
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402958.80165814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.01498049
PAW double counting = 60801.80924072 -59174.18731502
entropy T*S EENTRO = 0.01730043
eigenvalues EBANDS = -2155.91699961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.30670803 eV
energy without entropy = -371.32400846 energy(sigma->0) = -371.31247484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.1198718E+02 (-0.1580455E+01)
number of electron 674.0000009 magnetization 56.2482630
augmentation part 200.9452317 magnetization 40.1425503
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.264817 electrons x Angstroem
Tr[quadrupol] -14407.654704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002052 eV
added-field ion interaction 9.335843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38855E+01 rms(broyden)= 0.38848E+01
rms(prec ) = 0.51869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.1717 0.7360 0.5060 0.5060 0.3019 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.98607284
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402937.38310445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28256302
PAW double counting = 61480.12940872 -59858.10953609
entropy T*S EENTRO = -0.00827109
eigenvalues EBANDS = -2249.35660584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29388955 eV
energy without entropy = -383.28561846 energy(sigma->0) = -383.29113252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.1080519E+02 (-0.4448404E+00)
number of electron 674.0000009 magnetization 55.0702386
augmentation part 201.0064811 magnetization 39.9694181
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.291560 electrons x Angstroem
Tr[quadrupol] -14402.390189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002487 eV
added-field ion interaction 9.408728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21540E+01 rms(broyden)= 0.21539E+01
rms(prec ) = 0.26091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.0962 0.5630 0.5630 0.1209 0.6036 0.5134 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.05852249
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402846.25399812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80405141
PAW double counting = 61977.26650974 -60361.14900825
entropy T*S EENTRO = -0.01406753
eigenvalues EBANDS = -2323.36629077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.48869769 eV
energy without entropy = -372.47463016 energy(sigma->0) = -372.48400851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) : 0.1552526E+01 (-0.1442379E+00)
number of electron 674.0000009 magnetization 54.1490833
augmentation part 201.0483504 magnetization 38.5676893
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.411773 electrons x Angstroem
Tr[quadrupol] -14398.630397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004960 eV
added-field ion interaction 10.830927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14152E+01 rms(broyden)= 0.14152E+01
rms(prec ) = 0.16077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
2.0879 0.6507 0.6507 0.1209 0.5362 0.4120 0.4120 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47824771
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402768.78218198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.62848568
PAW double counting = 61823.36489418 -60205.28397642
entropy T*S EENTRO = -0.00887471
eigenvalues EBANDS = -2402.49834997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.93617216 eV
energy without entropy = -370.92729745 energy(sigma->0) = -370.93321392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) :-0.2777054E+01 (-0.9589436E-01)
number of electron 674.0000009 magnetization 51.4236173
augmentation part 200.9765447 magnetization 35.6362570
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.423368 electrons x Angstroem
Tr[quadrupol] -14397.100884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005244 eV
added-field ion interaction 13.662242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12239E+01 rms(broyden)= 0.12239E+01
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
2.1151 0.9396 0.9396 0.6119 0.4750 0.4750 0.1209 0.2994 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.30927943
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402737.59943982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99680220
PAW double counting = 61806.90388117 -60188.27031016
entropy T*S EENTRO = -0.01015848
eigenvalues EBANDS = -2437.20886418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.71322649 eV
energy without entropy = -373.70306801 energy(sigma->0) = -373.70984033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.8499134E+01 (-0.2179894E+00)
number of electron 674.0000009 magnetization 48.8257193
augmentation part 200.9292409 magnetization 33.3905788
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.346774 electrons x Angstroem
Tr[quadrupol] -14394.235598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003518 eV
added-field ion interaction 20.502244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14104E+01 rms(broyden)= 0.14103E+01
rms(prec ) = 0.16939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.1390 1.0743 1.0743 0.7598 0.5488 0.5488 0.4005 0.1209 0.2786 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.15100759
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402688.01708740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28894221
PAW double counting = 61905.31577942 -60286.81064840
entropy T*S EENTRO = -0.00891690
eigenvalues EBANDS = -2496.29702058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21236072 eV
energy without entropy = -382.20344382 energy(sigma->0) = -382.20938842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.5819480E+01 (-0.2071628E+00)
number of electron 674.0000009 magnetization 47.1504003
augmentation part 200.4710841 magnetization 31.9482428
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.227519 electrons x Angstroem
Tr[quadrupol] -14395.328373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001514 eV
added-field ion interaction 16.166907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13870E+01 rms(broyden)= 0.13869E+01
rms(prec ) = 0.17594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
2.0397 1.0666 1.0666 1.0745 0.5873 0.5873 0.1209 0.4036 0.3130 0.3130
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.81767453
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402742.75031281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.88362608
PAW double counting = 61930.22764847 -60310.32534504
entropy T*S EENTRO = -0.00744585
eigenvalues EBANDS = -2441.04326913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.03184042 eV
energy without entropy = -388.02439456 energy(sigma->0) = -388.02935847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.1350483E+01 (-0.1136097E+00)
number of electron 674.0000009 magnetization 44.9514853
augmentation part 200.1551847 magnetization 29.9612540
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.197869 electrons x Angstroem
Tr[quadrupol] -14397.103159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001145 eV
added-field ion interaction 7.566013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85680E+00 rms(broyden)= 0.85678E+00
rms(prec ) = 0.10341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
1.9618 1.9618 0.8610 0.8610 0.6397 0.6397 0.4786 0.4786 0.1209 0.2936
0.2433 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.21714896
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402804.43760895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.69152216
PAW double counting = 61844.44230938 -60222.83230459
entropy T*S EENTRO = -0.00814945
eigenvalues EBANDS = -2372.62082458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.38232373 eV
energy without entropy = -389.37417428 energy(sigma->0) = -389.37960724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.3545003E+01 (-0.8721667E-01)
number of electron 674.0000009 magnetization 43.0914607
augmentation part 200.1513560 magnetization 28.9630491
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.156081 electrons x Angstroem
Tr[quadrupol] -14397.726387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000713 eV
added-field ion interaction 7.830875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70074E+00 rms(broyden)= 0.70072E+00
rms(prec ) = 0.80087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
2.0744 2.0744 0.6956 0.6956 0.8549 0.8549 0.4910 0.4910 0.1209 0.3190
0.2616 0.2616 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.48244398
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402811.49778274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.95305503
PAW double counting = 61757.44738518 -60135.39110058
entropy T*S EENTRO = -0.00528222
eigenvalues EBANDS = -2367.08162878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92732679 eV
energy without entropy = -392.92204458 energy(sigma->0) = -392.92556605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.2091667E+01 (-0.4235061E-01)
number of electron 674.0000009 magnetization 40.3549303
augmentation part 200.2934667 magnetization 26.9122088
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.199621 electrons x Angstroem
Tr[quadrupol] -14397.019676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001166 eV
added-field ion interaction 10.610974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67791E+00 rms(broyden)= 0.67790E+00
rms(prec ) = 0.79476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7437
2.1380 2.1380 0.8584 0.8584 0.8706 0.8706 0.5402 0.5402 0.1209 0.4097
0.3433 0.2900 0.2413 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.26208933
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402787.17826145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.33470327
PAW double counting = 61728.95661804 -60107.38014093
entropy T*S EENTRO = -0.01150042
eigenvalues EBANDS = -2394.16808478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.01899361 eV
energy without entropy = -395.00749319 energy(sigma->0) = -395.01516014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.2600038E+01 (-0.7098073E-01)
number of electron 674.0000009 magnetization 38.2177539
augmentation part 200.3893798 magnetization 25.9208963
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.260697 electrons x Angstroem
Tr[quadrupol] -14396.715749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001988 eV
added-field ion interaction 14.635353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70625E+00 rms(broyden)= 0.70624E+00
rms(prec ) = 0.80969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
2.2470 2.2470 1.0942 1.0942 0.7327 0.7327 0.5715 0.5715 0.4490 0.4490
0.1209 0.3025 0.2816 0.2379 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.28564579
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402771.29909585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.46811081
PAW double counting = 61662.72826796 -60041.10777342
entropy T*S EENTRO = -0.01401239
eigenvalues EBANDS = -2414.84575834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.61903210 eV
energy without entropy = -397.60501971 energy(sigma->0) = -397.61436130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.1830835E+01 (-0.4072157E-01)
number of electron 674.0000009 magnetization 33.5336892
augmentation part 200.4040187 magnetization 22.0199271
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.274562 electrons x Angstroem
Tr[quadrupol] -14396.671588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002205 eV
added-field ion interaction 13.775319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67439E+00 rms(broyden)= 0.67439E+00
rms(prec ) = 0.76607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
3.0245 2.4759 1.4240 1.4240 0.7137 0.7137 0.7356 0.5405 0.5405 0.5213
0.1209 0.3292 0.2870 0.2406 0.1920 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.42539530
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402770.29125319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.17081161
PAW double counting = 61604.38261449 -59982.39966819
entropy T*S EENTRO = -0.01612299
eigenvalues EBANDS = -2415.88722779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.44986742 eV
energy without entropy = -399.43374443 energy(sigma->0) = -399.44449309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12709
total energy-change (2. order) :-0.3735831E+01 (-0.1492840E+00)
number of electron 674.0000009 magnetization 29.2080488
augmentation part 200.2827996 magnetization 19.3765877
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.208395 electrons x Angstroem
Tr[quadrupol] -14397.542508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001270 eV
added-field ion interaction 9.833824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60497E+00 rms(broyden)= 0.60496E+00
rms(prec ) = 0.66583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
4.5625 2.3064 1.5472 1.5472 0.7424 0.7424 0.7643 0.5393 0.5393 0.5700
0.1209 0.4120 0.3193 0.2871 0.2411 0.1923 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.48483481
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402791.32923243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.57863795
PAW double counting = 61481.51495958 -59858.44296307
entropy T*S EENTRO = -0.01512726
eigenvalues EBANDS = -2393.14239154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18569862 eV
energy without entropy = -403.17057136 energy(sigma->0) = -403.18065620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12444
total energy-change (2. order) :-0.3424637E+01 (-0.1086669E+00)
number of electron 674.0000009 magnetization 25.6345714
augmentation part 200.1290480 magnetization 17.4929638
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.094157 electrons x Angstroem
Tr[quadrupol] -14398.893165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction 4.443121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55009E+00 rms(broyden)= 0.55008E+00
rms(prec ) = 0.59491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
5.5460 2.3671 1.5983 1.5983 0.7663 0.7663 0.7190 0.5467 0.5467 0.6014
0.4621 0.1209 0.3234 0.2895 0.2895 0.2397 0.1920 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09514362
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402819.35699477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.92484732
PAW double counting = 61411.93768687 -59788.37374335
entropy T*S EENTRO = -0.02077055
eigenvalues EBANDS = -2360.98208792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.61033543 eV
energy without entropy = -406.58956489 energy(sigma->0) = -406.60341192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11950
total energy-change (2. order) :-0.2530228E+01 (-0.6533191E-01)
number of electron 674.0000009 magnetization 24.0745994
augmentation part 200.0420890 magnetization 17.4921292
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.032864 electrons x Angstroem
Tr[quadrupol] -14400.402262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.550788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49750E+00 rms(broyden)= 0.49749E+00
rms(prec ) = 0.50955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
5.7274 2.4021 1.6125 1.6125 0.7722 0.7722 0.6996 0.5492 0.5492 0.5947
0.4050 0.1209 0.3034 0.3043 0.3043 0.2372 0.1930 0.2009 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10146164
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402844.92063539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85894392
PAW double counting = 61336.28816707 -59712.29316144
entropy T*S EENTRO = -0.02739738
eigenvalues EBANDS = -2330.31352496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14056320 eV
energy without entropy = -409.11316582 energy(sigma->0) = -409.13143074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10886
total energy-change (2. order) :-0.1228356E+01 (-0.1239396E-01)
number of electron 674.0000009 magnetization 23.7189490
augmentation part 200.0174964 magnetization 17.8710378
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.098111 electrons x Angstroem
Tr[quadrupol] -14401.091540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -4.629720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48258E+00 rms(broyden)= 0.48258E+00
rms(prec ) = 0.48774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
5.6950 2.3954 1.6073 1.6073 0.7719 0.7719 0.7032 0.5495 0.5495 0.5908
0.4124 0.1209 0.3280 0.3280 0.2919 0.2339 0.2339 0.1923 0.1965 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02228020
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402855.41430384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78197960
PAW double counting = 61301.35449270 -59677.18070884
entropy T*S EENTRO = -0.02800119
eigenvalues EBANDS = -2317.07024101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36891904 eV
energy without entropy = -410.34091785 energy(sigma->0) = -410.35958531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) :-0.3245361E+00 (-0.1778292E-02)
number of electron 674.0000009 magnetization 23.9139782
augmentation part 200.0135385 magnetization 18.2559459
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.113553 electrons x Angstroem
Tr[quadrupol] -14401.240741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -5.358386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48504E+00 rms(broyden)= 0.48504E+00
rms(prec ) = 0.49019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8813
5.5393 2.3749 1.5890 1.5890 0.7628 0.7744 0.7744 0.7038 0.5519 0.5519
0.5877 0.4404 0.4404 0.1209 0.3307 0.2890 0.2755 0.2410 0.1921 0.1979
0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29351790
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402857.62997300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48021360
PAW double counting = 61295.89903031 -59671.70801282
entropy T*S EENTRO = -0.02816009
eigenvalues EBANDS = -2314.16565439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69345515 eV
energy without entropy = -410.66529506 energy(sigma->0) = -410.68406845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) : 0.3443932E-01 (-0.2673114E-03)
number of electron 674.0000009 magnetization 25.8226863
augmentation part 200.0153935 magnetization 20.0584035
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.107337 electrons x Angstroem
Tr[quadrupol] -14401.174293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -5.065039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48243E+00 rms(broyden)= 0.48243E+00
rms(prec ) = 0.48758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
5.3585 2.3624 1.7999 1.5531 1.5531 0.7910 0.7910 0.7242 0.5541 0.5541
0.5798 0.5798 0.5494 0.1209 0.3614 0.3152 0.2833 0.2594 0.2395 0.1920
0.1971 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58690576
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402856.72865210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50593006
PAW double counting = 61298.76318298 -59674.58601230
entropy T*S EENTRO = -0.02826245
eigenvalues EBANDS = -2315.33769112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65901583 eV
energy without entropy = -410.63075338 energy(sigma->0) = -410.64959502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12610
total energy-change (2. order) : 0.3505587E+00 (-0.4450392E-02)
number of electron 674.0000009 magnetization 28.6984970
augmentation part 200.0511521 magnetization 21.8740427
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.055127 electrons x Angstroem
Tr[quadrupol] -14400.668696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -2.436893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46028E+00 rms(broyden)= 0.46028E+00
rms(prec ) = 0.46391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
5.4264 3.5598 2.3757 1.5428 1.5428 0.8757 0.8757 0.7355 0.7355 0.6968
0.5417 0.5417 0.5367 0.5367 0.1209 0.3339 0.3183 0.2887 0.2524 0.2402
0.1921 0.1969 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21529976
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402848.89919273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80259229
PAW double counting = 61314.27843448 -59690.23994979
entropy T*S EENTRO = -0.02607802
eigenvalues EBANDS = -2325.60514648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30845714 eV
energy without entropy = -410.28237913 energy(sigma->0) = -410.29976447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14874
total energy-change (2. order) :-0.2394423E+00 (-0.9727709E-02)
number of electron 674.0000009 magnetization 32.4962120
augmentation part 200.0988061 magnetization 24.0160882
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.018951 electrons x Angstroem
Tr[quadrupol] -14400.254481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.837729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46679E+00 rms(broyden)= 0.46679E+00
rms(prec ) = 0.47997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
5.5839 5.3989 2.3887 1.5344 1.5344 1.0087 1.0087 0.7419 0.7419 0.5460
0.5460 0.6264 0.6264 0.5428 0.1209 0.3662 0.3552 0.3161 0.2860 0.2500
0.2394 0.1921 0.1968 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81454216
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402841.34420871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79401612
PAW double counting = 61313.82277300 -59689.78166373
entropy T*S EENTRO = -0.01340067
eigenvalues EBANDS = -2335.00554099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54789948 eV
energy without entropy = -410.53449881 energy(sigma->0) = -410.54343259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15705
total energy-change (2. order) :-0.2632080E+00 (-0.1551487E-01)
number of electron 674.0000009 magnetization 35.0721901
augmentation part 200.1007452 magnetization 25.2978243
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.028294 electrons x Angstroem
Tr[quadrupol] -14399.489163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.250724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58343E+00 rms(broyden)= 0.58342E+00
rms(prec ) = 0.60200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
6.6274 5.4663 2.4199 1.5282 1.5282 1.0424 1.0424 0.7450 0.7450 0.5473
0.5473 0.6318 0.6318 0.5260 0.3760 0.3760 0.1209 0.3179 0.2855 0.2523
0.2394 0.1921 0.1968 0.1690 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90298254
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402829.89932797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98465268
PAW double counting = 61332.75448733 -59708.77793342
entropy T*S EENTRO = -0.01110037
eigenvalues EBANDS = -2348.93045163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81110751 eV
energy without entropy = -410.80000714 energy(sigma->0) = -410.80740739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13078
total energy-change (2. order) : 0.2989034E+00 (-0.3494084E-02)
number of electron 674.0000009 magnetization 24.6749157
augmentation part 200.1050932 magnetization 14.3927316
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.087482 electrons x Angstroem
Tr[quadrupol] -14398.688055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction 3.867105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68058E+00 rms(broyden)= 0.68058E+00
rms(prec ) = 0.69513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
6.9641 2.3309 2.2884 1.6111 1.6111 1.2608 1.0304 1.0304 0.7524 0.7524
0.6647 0.6647 0.5473 0.5473 0.5717 0.4615 0.1209 0.3443 0.3183 0.2860
0.2569 0.2396 0.2273 0.1921 0.1968 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51916229
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402817.84597350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48016302
PAW double counting = 61348.06921419 -59724.11779266
entropy T*S EENTRO = -0.00290987
eigenvalues EBANDS = -2363.77965096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51220415 eV
energy without entropy = -410.50929427 energy(sigma->0) = -410.51123419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17051
total energy-change (2. order) :-0.1525302E+01 (-0.6515809E-01)
number of electron 674.0000009 magnetization 21.2797104
augmentation part 199.9573778 magnetization 13.8488378
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.206762 electrons x Angstroem
Tr[quadrupol] -14402.418485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction -7.906083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54760E+00 rms(broyden)= 0.54749E+00
rms(prec ) = 0.57698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
8.1337 1.9377 1.9377 2.3250 1.6938 1.6938 1.1086 1.1086 0.7582 0.7582
0.6523 0.6523 0.5475 0.5475 0.6181 0.4784 0.1209 0.3555 0.3197 0.2841
0.2841 0.2427 0.2396 0.1921 0.1968 0.1689 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.74494775
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402871.91930191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61146808
PAW double counting = 61286.73687603 -59662.79963781
entropy T*S EENTRO = -0.02699957
eigenvalues EBANDS = -2297.55044162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03750572 eV
energy without entropy = -412.01050615 energy(sigma->0) = -412.02850586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15732
total energy-change (2. order) :-0.7621722E+00 (-0.2599044E-01)
number of electron 674.0000009 magnetization 14.5674423
augmentation part 199.9971664 magnetization 8.5719870
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.318854 electrons x Angstroem
Tr[quadrupol] -14403.519623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002974 eV
added-field ion interaction -11.240849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48109E+00 rms(broyden)= 0.48108E+00
rms(prec ) = 0.49037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
12.4407 1.9672 1.9672 2.2356 1.9986 1.9986 1.1735 1.1735 0.7663 0.7663
0.6986 0.6986 0.5444 0.5444 0.6310 0.5191 0.5191 0.1209 0.3461 0.3211
0.2882 0.2809 0.2490 0.2397 0.1689 0.1970 0.1919 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40845794
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402875.70906923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89050885
PAW double counting = 61267.97322891 -59644.18174230
entropy T*S EENTRO = -0.02962867
eigenvalues EBANDS = -2290.31701678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79967795 eV
energy without entropy = -412.77004927 energy(sigma->0) = -412.78980172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16496
total energy-change (2. order) :-0.9117173E+00 (-0.3749127E-01)
number of electron 674.0000009 magnetization 8.7067277
augmentation part 200.0448083 magnetization 5.7759269
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.479886 electrons x Angstroem
Tr[quadrupol] -14405.478156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006737 eV
added-field ion interaction -16.917879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55423E+00 rms(broyden)= 0.55418E+00
rms(prec ) = 0.56494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
15.7022 1.8503 1.8503 2.1727 2.1727 2.0286 1.1738 1.1738 0.7730 0.7730
0.7449 0.7449 0.5438 0.5438 0.5750 0.5750 0.5273 0.1209 0.3469 0.3170
0.2938 0.2845 0.2572 0.2443 0.2393 0.1969 0.1921 0.1689 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.72766533
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402883.55216950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90940033
PAW double counting = 61235.60196682 -59612.08149596
entropy T*S EENTRO = -0.01328388
eigenvalues EBANDS = -2276.46906175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71139526 eV
energy without entropy = -413.69811139 energy(sigma->0) = -413.70696730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15389
total energy-change (2. order) :-0.7366117E+00 (-0.1424002E-01)
number of electron 674.0000009 magnetization 7.5742000
augmentation part 199.9264736 magnetization 6.1013393
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.572837 electrons x Angstroem
Tr[quadrupol] -14406.429721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009600 eV
added-field ion interaction -35.576894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44095E+00 rms(broyden)= 0.44082E+00
rms(prec ) = 0.45972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
16.2270 2.2024 2.2024 2.0118 1.8132 1.8132 1.1832 1.1832 0.7764 0.7764
0.7540 0.7540 0.5437 0.5437 0.5768 0.5768 0.5369 0.1209 0.3467 0.3166
0.2910 0.2830 0.2532 0.2402 0.2396 0.1969 0.1920 0.1690 0.1875 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.06578816
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402900.38536946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05764504
PAW double counting = 61228.00408048 -59604.87115363
entropy T*S EENTRO = 0.00715305
eigenvalues EBANDS = -2240.49173392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44800694 eV
energy without entropy = -414.45515999 energy(sigma->0) = -414.45039129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.5083131E+00 (-0.7433457E-03)
number of electron 674.0000009 magnetization 7.5401794
augmentation part 200.0563138 magnetization 6.3957926
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.560130 electrons x Angstroem
Tr[quadrupol] -14406.144546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009179 eV
added-field ion interaction -41.472540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38433E+00 rms(broyden)= 0.38421E+00
rms(prec ) = 0.40456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
16.2813 2.2038 2.2038 2.0177 1.8079 1.8079 1.1856 1.1856 0.7761 0.7761
0.7619 0.7619 0.5439 0.5439 0.5810 0.5810 0.5342 0.0641 0.1209 0.3485
0.3166 0.2968 0.2865 0.2558 0.2447 0.2397 0.1969 0.1921 0.1690 0.1871
0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.17056327
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402896.69695096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51395185
PAW double counting = 61228.88351123 -59605.86449006
entropy T*S EENTRO = 0.01918628
eigenvalues EBANDS = -2238.14767497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95632002 eV
energy without entropy = -414.97550630 energy(sigma->0) = -414.96271545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) : 0.2365822E-01 (-0.1040279E-03)
number of electron 674.0000009 magnetization 6.3855984
augmentation part 200.0540897 magnetization 5.2431746
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.557096 electrons x Angstroem
Tr[quadrupol] -14405.983014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009079 eV
added-field ion interaction -44.572248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38189E+00 rms(broyden)= 0.38188E+00
rms(prec ) = 0.40314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
16.5608 2.2133 2.2133 1.8823 1.8823 1.9094 1.1913 1.1913 0.6767 0.6767
0.7729 0.7729 0.7377 0.7377 0.5444 0.5444 0.5655 0.5600 0.5600 0.1209
0.3548 0.3225 0.3083 0.2878 0.2584 0.2471 0.2398 0.1921 0.1969 0.1875
0.1689 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.07095401
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402897.11654633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53609226
PAW double counting = 61229.80902520 -59606.79678803
entropy T*S EENTRO = 0.01896279
eigenvalues EBANDS = -2234.61994504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93266180 eV
energy without entropy = -414.95162459 energy(sigma->0) = -414.93898273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14032
total energy-change (2. order) :-0.1681095E+00 (-0.1921894E-02)
number of electron 674.0000009 magnetization 5.5854436
augmentation part 199.6877738 magnetization 4.0877104
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.614342 electrons x Angstroem
Tr[quadrupol] -14406.045997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011041 eV
added-field ion interaction -49.152346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53231E+00 rms(broyden)= 0.53122E+00
rms(prec ) = 0.57927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
17.3228 2.2507 2.2507 1.8379 1.8379 1.9285 1.2011 1.2011 0.7993 0.7993
0.7715 0.7715 0.7238 0.7238 0.5443 0.5443 0.5927 0.5579 0.5579 0.1209
0.3526 0.3213 0.3122 0.2868 0.2583 0.2446 0.2397 0.1921 0.1969 0.1689
0.1858 0.1743 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.48889408
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402899.26088119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32329132
PAW double counting = 61244.82335765 -59622.02000535
entropy T*S EENTRO = 0.01867365
eigenvalues EBANDS = -2227.63968478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10077128 eV
energy without entropy = -415.11944493 energy(sigma->0) = -415.10699583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12781
total energy-change (2. order) : 0.1493725E+00 (-0.8562462E-03)
number of electron 674.0000009 magnetization 4.1490649
augmentation part 199.9715695 magnetization 3.1109063
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.600668 electrons x Angstroem
Tr[quadrupol] -14405.969339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010555 eV
added-field ion interaction -48.058349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28199E+00 rms(broyden)= 0.28138E+00
rms(prec ) = 0.29621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
18.9302 2.2855 2.2855 1.6550 1.6550 1.7931 1.2598 1.2598 1.2384 1.2384
0.7619 0.7619 0.7012 0.7012 0.5446 0.5446 0.6409 0.5595 0.5595 0.1209
0.3580 0.3386 0.3212 0.2852 0.2716 0.2464 0.2398 0.2024 0.2024 0.1921
0.1967 0.2002 0.1689 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.58337756
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402890.69478035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39648893
PAW double counting = 61245.96841919 -59623.26768929
entropy T*S EENTRO = 0.01068502
eigenvalues EBANDS = -2237.11348317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95139878 eV
energy without entropy = -414.96208379 energy(sigma->0) = -414.95496045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15127
total energy-change (2. order) :-0.4777401E+00 (-0.2453797E-02)
number of electron 674.0000009 magnetization 3.5425225
augmentation part 200.0880391 magnetization 2.8943290
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.598689 electrons x Angstroem
Tr[quadrupol] -14405.828711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010486 eV
added-field ion interaction -46.113772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22103E+00 rms(broyden)= 0.22071E+00
rms(prec ) = 0.24100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
19.9805 2.4108 2.4108 1.9337 1.9337 1.5221 1.5221 1.3357 1.0597 1.0597
0.7646 0.7646 0.7744 0.7744 0.6417 0.6417 0.5452 0.5452 0.4636 0.4636
0.1209 0.3398 0.3398 0.3122 0.2863 0.2578 0.2401 0.2347 0.2347 0.1689
0.1921 0.1985 0.1952 0.1819 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.52802360
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402874.99522493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79840853
PAW double counting = 61263.28056066 -59640.91940090
entropy T*S EENTRO = 0.00834557
eigenvalues EBANDS = -2254.29543471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42913884 eV
energy without entropy = -415.43748441 energy(sigma->0) = -415.43192070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13901
total energy-change (2. order) :-0.1613457E+00 (-0.1290318E-02)
number of electron 674.0000009 magnetization 2.3312397
augmentation part 200.1003083 magnetization 1.8384376
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.571140 electrons x Angstroem
Tr[quadrupol] -14405.607384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009543 eV
added-field ion interaction -42.287753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16782E+00 rms(broyden)= 0.16780E+00
rms(prec ) = 0.18450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
21.2648 2.6156 2.6156 1.8777 1.8777 1.5235 1.5235 1.4325 0.9990 0.9990
0.8559 0.8559 0.7588 0.7588 0.5464 0.5464 0.5798 0.5798 0.5766 0.4262
0.4262 0.1209 0.3552 0.3078 0.3078 0.2732 0.2732 0.2398 0.2509 0.2509
0.1972 0.1921 0.1926 0.1689 0.1771 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.35498549
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402861.11071396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50419554
PAW double counting = 61295.05321412 -59673.10337608
entropy T*S EENTRO = 0.00510367
eigenvalues EBANDS = -2271.45947665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59048453 eV
energy without entropy = -415.59558820 energy(sigma->0) = -415.59218575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13112
total energy-change (2. order) :-0.6255944E-01 (-0.8870597E-03)
number of electron 674.0000009 magnetization 1.3685689
augmentation part 200.1023120 magnetization 1.1147416
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.570004 electrons x Angstroem
Tr[quadrupol] -14405.627694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009505 eV
added-field ion interaction -38.802271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12780E+00 rms(broyden)= 0.12780E+00
rms(prec ) = 0.14346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
22.0492 2.7574 2.7574 1.7697 1.7697 1.5287 1.5287 1.6683 1.0554 1.0554
0.8848 0.8848 0.7422 0.7422 0.6636 0.6193 0.6193 0.5469 0.5469 0.4861
0.4861 0.1209 0.3408 0.3408 0.3128 0.2824 0.2824 0.2556 0.2402 0.2350
0.2350 0.1921 0.1980 0.1951 0.1689 0.1790 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.84050525
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402849.98165165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33847319
PAW double counting = 61298.94133991 -59677.14033708
entropy T*S EENTRO = 0.00135124
eigenvalues EBANDS = -2285.81830817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65304397 eV
energy without entropy = -415.65439521 energy(sigma->0) = -415.65349438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) :-0.1108518E+00 (-0.6360142E-03)
number of electron 674.0000009 magnetization 0.7025031
augmentation part 200.1105266 magnetization 0.6471006
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.560098 electrons x Angstroem
Tr[quadrupol] -14405.464553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009178 eV
added-field ion interaction -36.456812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12047E+00 rms(broyden)= 0.12047E+00
rms(prec ) = 0.14330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
22.3877 3.0459 3.0459 1.5421 1.5421 1.6614 1.6614 1.6536 1.1156 1.1156
0.9074 0.9074 0.7553 0.7553 0.6943 0.6943 0.5457 0.5457 0.5903 0.5359
0.5359 0.1209 0.3629 0.3001 0.3001 0.3177 0.2970 0.2970 0.2569 0.2423
0.2399 0.2175 0.1921 0.1959 0.2006 0.1689 0.1798 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.18629212
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402838.11342321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14695569
PAW double counting = 61286.14105742 -59664.31167859
entropy T*S EENTRO = 0.00053067
eigenvalues EBANDS = -2299.97921325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76389581 eV
energy without entropy = -415.76442648 energy(sigma->0) = -415.76407270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13019
total energy-change (2. order) :-0.8338962E-01 (-0.9972992E-03)
number of electron 674.0000009 magnetization 0.4607099
augmentation part 200.1190807 magnetization 0.5409549
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.531978 electrons x Angstroem
Tr[quadrupol] -14404.983266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008279 eV
added-field ion interaction -31.452048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79328E-01 rms(broyden)= 0.79326E-01
rms(prec ) = 0.90195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
22.7483 3.2238 3.2238 1.5511 1.5511 1.6693 1.5274 1.5274 1.2217 1.2217
0.9305 0.9305 0.7652 0.7652 0.7655 0.7655 0.5455 0.5455 0.5754 0.5754
0.5439 0.4084 0.3662 0.3662 0.1209 0.3189 0.2996 0.2752 0.2752 0.2367
0.2367 0.2375 0.2375 0.1921 0.1955 0.1989 0.1689 0.1794 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.19195425
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402817.61091088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93009040
PAW double counting = 61294.95472319 -59673.30082751
entropy T*S EENTRO = -0.00029235
eigenvalues EBANDS = -2325.17760587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84728543 eV
energy without entropy = -415.84699308 energy(sigma->0) = -415.84718798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11712
total energy-change (2. order) :-0.1378871E+00 (-0.3801053E-03)
number of electron 674.0000009 magnetization 0.2367187
augmentation part 200.1228131 magnetization 0.3608196
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.515213 electrons x Angstroem
Tr[quadrupol] -14404.614265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007766 eV
added-field ion interaction -28.923645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68856E-01 rms(broyden)= 0.68854E-01
rms(prec ) = 0.75392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
23.1064 3.2967 3.2967 1.5569 1.5569 1.9462 1.3620 1.3620 1.3205 1.3205
0.9590 0.9590 0.7643 0.7643 0.8412 0.8412 0.5458 0.5458 0.6133 0.6133
0.5675 0.4400 0.1209 0.3543 0.3385 0.3385 0.3161 0.2835 0.2835 0.2507
0.2405 0.2324 0.2324 0.1689 0.1794 0.1794 0.1978 0.1921 0.1939 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.72087135
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402805.60123220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72101056
PAW double counting = 61299.06349599 -59677.48045580
entropy T*S EENTRO = 0.00004354
eigenvalues EBANDS = -2339.57448930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98517251 eV
energy without entropy = -415.98521605 energy(sigma->0) = -415.98518702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.8558399E-01 (-0.4344920E-03)
number of electron 674.0000009 magnetization 0.1092901
augmentation part 200.1284275 magnetization 0.2598596
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.490696 electrons x Angstroem
Tr[quadrupol] -14404.049532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007044 eV
added-field ion interaction -27.547274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58816E-01 rms(broyden)= 0.58815E-01
rms(prec ) = 0.63621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
23.3378 3.4156 3.4156 2.1915 1.5603 1.5603 1.4607 1.4607 1.2839 1.2839
0.9516 0.9516 0.9197 0.9197 0.7597 0.7597 0.6499 0.6499 0.5460 0.5460
0.6027 0.4758 0.4758 0.1209 0.3539 0.3261 0.3261 0.3102 0.2822 0.2822
0.2446 0.2446 0.2326 0.2326 0.1921 0.1958 0.2000 0.1796 0.1796 0.1689
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.09796333
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402790.96124933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56135841
PAW double counting = 61299.90051324 -59678.34713055
entropy T*S EENTRO = 0.00020572
eigenvalues EBANDS = -2355.48800066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07075651 eV
energy without entropy = -416.07096222 energy(sigma->0) = -416.07082508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.7681528E-01 (-0.3942594E-03)
number of electron 674.0000009 magnetization 0.2938202
augmentation part 200.1370041 magnetization 0.4362686
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.464253 electrons x Angstroem
Tr[quadrupol] -14403.446013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006305 eV
added-field ion interaction -24.677683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54486E-01 rms(broyden)= 0.54485E-01
rms(prec ) = 0.59001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
23.2525 3.7702 3.7702 2.2266 1.5610 1.5610 1.5776 1.5776 1.5443 1.0351
1.0351 0.9446 0.9446 0.9592 0.7580 0.7580 0.7359 0.7359 0.5458 0.5458
0.6008 0.6008 0.4520 0.3958 0.1209 0.3445 0.3445 0.3132 0.3132 0.2767
0.2767 0.2455 0.2406 0.2331 0.2331 0.1921 0.1986 0.1954 0.1793 0.1793
0.1689 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.96829346
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402774.57791405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41415947
PAW double counting = 61298.87142023 -59677.31709007
entropy T*S EENTRO = 0.00079670
eigenvalues EBANDS = -2374.67282086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14757178 eV
energy without entropy = -416.14836848 energy(sigma->0) = -416.14783735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13782
total energy-change (2. order) :-0.1092502E+00 (-0.1452914E-02)
number of electron 674.0000009 magnetization 0.5936804
augmentation part 200.1503453 magnetization 0.6281756
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.403717 electrons x Angstroem
Tr[quadrupol] -14402.038588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004768 eV
added-field ion interaction -20.255282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60457E-01 rms(broyden)= 0.60453E-01
rms(prec ) = 0.64726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
23.0044 4.0360 4.0360 2.7662 1.5611 1.5611 1.6477 1.6477 1.3829 1.3829
1.0322 1.0322 0.9528 0.9528 0.7590 0.7590 0.7856 0.7856 0.6305 0.6305
0.5459 0.5459 0.4936 0.4936 0.1209 0.3552 0.3282 0.3282 0.3160 0.2990
0.2788 0.2746 0.2437 0.2412 0.2338 0.2338 0.1921 0.1955 0.1989 0.1794
0.1794 0.1689 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.39223163
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402741.90964001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16868035
PAW double counting = 61310.96097351 -59689.51800069
entropy T*S EENTRO = 0.00116599
eigenvalues EBANDS = -2411.51781609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25682197 eV
energy without entropy = -416.25798796 energy(sigma->0) = -416.25721064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12286
total energy-change (2. order) :-0.3419771E-01 (-0.5866510E-03)
number of electron 674.0000009 magnetization 0.3189413
augmentation part 200.1325358 magnetization 0.2648237
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.378383 electrons x Angstroem
Tr[quadrupol] -14401.209865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004189 eV
added-field ion interaction -18.984243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66943E-01 rms(broyden)= 0.66922E-01
rms(prec ) = 0.76280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
23.0688 6.1510 3.2258 3.2258 1.5609 1.5609 1.5922 1.5922 1.5050 1.5050
1.1821 0.9489 0.9489 0.9473 0.9473 0.7593 0.7593 0.6619 0.6497 0.6497
0.5459 0.5459 0.5037 0.5037 0.1209 0.3578 0.3288 0.3288 0.3143 0.3049
0.2819 0.2819 0.2622 0.2440 0.2403 0.2326 0.2326 0.1921 0.1955 0.1988
0.1794 0.1794 0.1689 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.66384949
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402726.48879217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09312249
PAW double counting = 61310.96205060 -59689.47712618
entropy T*S EENTRO = 0.00015221
eigenvalues EBANDS = -2428.20985946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29101968 eV
energy without entropy = -416.29117189 energy(sigma->0) = -416.29107042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.1100408E+00 (-0.3939757E-03)
number of electron 674.0000009 magnetization 0.0030317
augmentation part 200.1523041 magnetization -0.0423982
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.366766 electrons x Angstroem
Tr[quadrupol] -14400.695053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003935 eV
added-field ion interaction -16.212824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67368E-01 rms(broyden)= 0.67365E-01
rms(prec ) = 0.81995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
23.5699 5.8076 2.9621 2.1199 1.4845 1.4845 1.6652 1.3886 1.3886 1.2363
0.9674 0.9674 0.8622 0.8622 0.7233 0.5761 0.5761 0.5811 0.5811 0.5635
0.5198 0.3709 0.1373 0.2083 0.2083 0.3201 0.3201 0.3070 0.3070 0.1674
0.1696 0.1790 0.1790 0.1923 0.1960 0.2684 0.2631 0.2444 0.2410 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.43552173
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402712.50072437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.94864133
PAW double counting = 61312.78804780 -59691.34243506
entropy T*S EENTRO = 0.00084741
eigenvalues EBANDS = -2444.89654262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40106044 eV
energy without entropy = -416.40190785 energy(sigma->0) = -416.40134291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12558
total energy-change (2. order) : 0.1104785E-01 (-0.5838587E-03)
number of electron 674.0000009 magnetization 0.0755015
augmentation part 200.1436680 magnetization 0.0847125
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.407036 electrons x Angstroem
Tr[quadrupol] -14401.291159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004847 eV
added-field ion interaction -16.778505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38561E-01 rms(broyden)= 0.38559E-01
rms(prec ) = 0.42581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
23.4785 5.9342 2.9313 2.2855 1.4741 1.4741 1.7307 1.4636 1.4636 0.9617
0.9617 0.8934 0.8934 0.9132 0.9132 0.5878 0.5878 0.5755 0.5674 0.5674
0.4912 0.4046 0.4046 0.1427 0.2036 0.2036 0.3224 0.3224 0.3087 0.3087
0.1674 0.1698 0.1792 0.1792 0.1928 0.1961 0.2615 0.2615 0.2446 0.2408
0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86892994
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402726.78672905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04414536
PAW double counting = 61300.97173123 -59679.38556371
entropy T*S EENTRO = 0.00117658
eigenvalues EBANDS = -2430.26928628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39001259 eV
energy without entropy = -416.39118916 energy(sigma->0) = -416.39040478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.2565902E-01 (-0.6160629E-04)
number of electron 674.0000009 magnetization 0.3322055
augmentation part 200.1486348 magnetization 0.3159319
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.405439 electrons x Angstroem
Tr[quadrupol] -14401.254645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004809 eV
added-field ion interaction -16.712666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33738E-01 rms(broyden)= 0.33730E-01
rms(prec ) = 0.35514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
23.1523 6.7748 2.9315 2.4075 1.4552 1.4552 1.8583 1.5318 1.5318 0.9773
0.9773 0.9958 0.9958 0.8333 0.8333 0.6545 0.6545 0.6236 0.6176 0.6176
0.5383 0.5383 0.4060 0.1407 0.2064 0.2064 0.3437 0.3238 0.3094 0.3094
0.2934 0.1674 0.1697 0.1792 0.1792 0.1927 0.1961 0.2617 0.2617 0.2443
0.2413 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.93480618
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402726.77552012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03159958
PAW double counting = 61303.67985482 -59682.09536320
entropy T*S EENTRO = 0.00174136
eigenvalues EBANDS = -2430.35837357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41567161 eV
energy without entropy = -416.41741297 energy(sigma->0) = -416.41625206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.2566887E-01 (-0.1505884E-03)
number of electron 674.0000009 magnetization 0.3307901
augmentation part 200.1427438 magnetization 0.2538089
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.403503 electrons x Angstroem
Tr[quadrupol] -14401.164260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004763 eV
added-field ion interaction -16.632888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28434E-01 rms(broyden)= 0.28431E-01
rms(prec ) = 0.29693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
23.1798 7.3780 2.9276 2.4203 1.4633 1.4633 1.7715 1.5043 1.5043 1.1447
0.9829 0.9829 0.9257 0.9257 0.7048 0.7048 0.7306 0.7306 0.6148 0.6148
0.5530 0.5530 0.4633 0.3647 0.1408 0.2078 0.2078 0.3171 0.3171 0.3162
0.3162 0.1674 0.1697 0.1792 0.1792 0.1927 0.1961 0.2898 0.2621 0.2621
0.2442 0.2414 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.01462998
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402727.13620731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03175026
PAW double counting = 61308.73405664 -59687.14965222
entropy T*S EENTRO = 0.00156905
eigenvalues EBANDS = -2430.10307022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44134048 eV
energy without entropy = -416.44290952 energy(sigma->0) = -416.44186349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.2685877E-01 (-0.6711140E-04)
number of electron 674.0000009 magnetization 0.1551596
augmentation part 200.1411747 magnetization 0.0742047
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.407932 electrons x Angstroem
Tr[quadrupol] -14400.295873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004868 eV
added-field ion interaction -32.637867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24096E-01 rms(broyden)= 0.24096E-01
rms(prec ) = 0.25983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
23.4172 7.8317 2.9256 2.6408 1.4520 1.4520 1.9039 1.9039 1.3801 1.3801
0.9864 0.9864 0.9299 0.9299 0.7430 0.7430 0.7546 0.7546 0.6003 0.6003
0.5841 0.5841 0.5155 0.3917 0.1360 0.2112 0.2112 0.3565 0.3292 0.3292
0.3128 0.1672 0.1698 0.1759 0.1813 0.1925 0.1961 0.3007 0.2741 0.2622
0.2359 0.2471 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.00954616
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402726.26686050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01100726
PAW double counting = 61309.19712621 -59687.61703072
entropy T*S EENTRO = 0.00105226
eigenvalues EBANDS = -2414.96862327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46819925 eV
energy without entropy = -416.46925151 energy(sigma->0) = -416.46855000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.3580459E-01 (-0.7728392E-04)
number of electron 674.0000009 magnetization 0.1535933
augmentation part 200.1436447 magnetization 0.1109019
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.412832 electrons x Angstroem
Tr[quadrupol] -14399.872947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004986 eV
added-field ion interaction -40.420329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19956E-01 rms(broyden)= 0.19955E-01
rms(prec ) = 0.22113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
13.4888 7.0697 3.0213 2.3247 1.7917 1.3115 1.3115 1.0066 1.0066 1.1495
1.1495 1.1341 0.8173 0.8173 0.7203 0.7203 0.6583 0.5675 0.5237 0.5237
0.4771 0.0839 0.3845 0.3421 0.3421 0.3291 0.3164 0.3059 0.1721 0.1721
0.1670 0.1679 0.1899 0.1958 0.2170 0.2818 0.2405 0.2454 0.2535 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.22696683
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402725.45104616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97838845
PAW double counting = 61307.96734511 -59686.39546842
entropy T*S EENTRO = 0.00051409
eigenvalues EBANDS = -2407.99628708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50400384 eV
energy without entropy = -416.50451793 energy(sigma->0) = -416.50417520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.4196499E-01 (-0.5956559E-04)
number of electron 674.0000009 magnetization 0.2175053
augmentation part 200.1444540 magnetization 0.1790430
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.415992 electrons x Angstroem
Tr[quadrupol] -14399.615164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005063 eV
added-field ion interaction -44.453143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17325E-01 rms(broyden)= 0.17323E-01
rms(prec ) = 0.19961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
13.7769 8.1861 3.2221 2.3203 1.8887 1.3456 1.3456 1.4917 1.1090 1.1090
1.0393 1.0393 0.7879 0.7879 0.8102 0.7163 0.7163 0.5925 0.5219 0.5219
0.5432 0.0843 0.4019 0.3666 0.3401 0.3401 0.1719 0.1719 0.1684 0.1669
0.1899 0.1958 0.2171 0.3180 0.3083 0.2993 0.2801 0.2405 0.2454 0.2526
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.19407607
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402724.78327368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.94584934
PAW double counting = 61307.52185733 -59685.94739080
entropy T*S EENTRO = 0.00002232
eigenvalues EBANDS = -2404.64269274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54596883 eV
energy without entropy = -416.54599114 energy(sigma->0) = -416.54597627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.3927508E-01 (-0.5166968E-04)
number of electron 674.0000009 magnetization 0.2277386
augmentation part 200.1442170 magnetization 0.1758258
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.413956 electrons x Angstroem
Tr[quadrupol] -14399.532318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005013 eV
added-field ion interaction -44.235584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16582E-01 rms(broyden)= 0.16581E-01
rms(prec ) = 0.18667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
13.9904 8.6455 3.3672 2.2747 1.9717 1.3542 1.3542 1.5068 1.2651 1.2651
1.0303 1.0303 0.8637 0.7620 0.7620 0.7095 0.7095 0.5838 0.5838 0.5148
0.5148 0.0841 0.4181 0.4181 0.3493 0.3493 0.1704 0.1704 0.1686 0.1671
0.1893 0.1959 0.2163 0.3253 0.3180 0.3041 0.2973 0.2805 0.2406 0.2450
0.2524 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.41168430
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402723.43616415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91285145
PAW double counting = 61308.20696034 -59686.62964675
entropy T*S EENTRO = -0.00042270
eigenvalues EBANDS = -2406.21608972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58524390 eV
energy without entropy = -416.58482120 energy(sigma->0) = -416.58510300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9931
total energy-change (2. order) :-0.1399415E-01 (-0.1700914E-04)
number of electron 674.0000009 magnetization 0.1303126
augmentation part 200.1456353 magnetization 0.0756982
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.411107 electrons x Angstroem
Tr[quadrupol] -14399.738607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004944 eV
added-field ion interaction -39.024818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15985E-01 rms(broyden)= 0.15985E-01
rms(prec ) = 0.17635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
14.9560 8.5453 3.6807 2.1715 2.1715 1.3062 1.3062 1.4364 1.4364 1.5072
0.9957 0.9957 0.9249 0.7794 0.7794 0.7143 0.7143 0.6242 0.6242 0.5186
0.5186 0.4932 0.4932 0.0841 0.3767 0.3402 0.3402 0.1706 0.1706 0.1670
0.1686 0.1893 0.1959 0.2164 0.3257 0.3189 0.3045 0.2892 0.2720 0.2406
0.2451 0.2574 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.62251932
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402722.64133615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90232609
PAW double counting = 61307.71600079 -59686.13443818
entropy T*S EENTRO = -0.00057071
eigenvalues EBANDS = -2412.22932256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59923805 eV
energy without entropy = -416.59866735 energy(sigma->0) = -416.59904782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9478
total energy-change (2. order) :-0.6008856E-02 (-0.9300797E-05)
number of electron 674.0000009 magnetization 0.0696840
augmentation part 200.1479792 magnetization 0.0346248
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.411851 electrons x Angstroem
Tr[quadrupol] -14399.608613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004962 eV
added-field ion interaction -41.553021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13051E-01 rms(broyden)= 0.13050E-01
rms(prec ) = 0.14854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
15.8247 8.6528 3.8121 2.2435 2.2435 1.2987 1.2987 1.7430 1.4056 1.4056
0.9921 0.9921 1.0004 0.8282 0.8282 0.7325 0.7325 0.6397 0.6397 0.5262
0.5262 0.5359 0.5359 0.0846 0.3743 0.3605 0.3416 0.3416 0.1691 0.1691
0.1694 0.1667 0.1889 0.1959 0.2179 0.3222 0.3096 0.3096 0.2847 0.2697
0.2405 0.2451 0.2572 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.09429833
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402722.37731267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89857080
PAW double counting = 61306.32050995 -59684.73688946
entropy T*S EENTRO = -0.00068095
eigenvalues EBANDS = -2409.96932625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60524691 eV
energy without entropy = -416.60456595 energy(sigma->0) = -416.60501992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8757
total energy-change (2. order) :-0.2926762E-02 (-0.5863017E-05)
number of electron 674.0000009 magnetization 0.0797816
augmentation part 200.1491761 magnetization 0.0563034
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.410959 electrons x Angstroem
Tr[quadrupol] -14399.601631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004941 eV
added-field ion interaction -41.463078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11454E-01 rms(broyden)= 0.11453E-01
rms(prec ) = 0.12763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
12.3130 6.2560 3.7962 2.4182 1.4816 1.4816 1.8607 1.4386 1.3075 1.3075
0.8171 0.8171 0.8484 0.8484 0.6855 0.6855 0.6345 0.5858 0.5858 0.5046
0.0895 0.4195 0.3497 0.3497 0.3481 0.3481 0.1528 0.1667 0.1694 0.1694
0.1859 0.2065 0.3217 0.3026 0.2359 0.2758 0.2670 0.2599 0.2465 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.18426228
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402722.11913201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89696604
PAW double counting = 61305.64604162 -59684.06067635
entropy T*S EENTRO = -0.00069607
eigenvalues EBANDS = -2410.32052252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60817367 eV
energy without entropy = -416.60747760 energy(sigma->0) = -416.60794165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7376
total energy-change (2. order) :-0.6969094E-03 (-0.2536601E-05)
number of electron 674.0000009 magnetization 0.0541280
augmentation part 200.1494999 magnetization 0.0286821
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.409696 electrons x Angstroem
Tr[quadrupol] -14399.544579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004910 eV
added-field ion interaction -42.558020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10562E-01 rms(broyden)= 0.10562E-01
rms(prec ) = 0.11596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
13.1485 6.0694 4.0101 2.4059 1.4617 1.4617 1.8757 1.5046 1.4152 1.1305
1.1305 0.8345 0.8345 0.7470 0.7470 0.7739 0.6562 0.6000 0.6000 0.5145
0.4861 0.0895 0.3747 0.3644 0.3644 0.3373 0.3373 0.1485 0.1667 0.1695
0.1695 0.1859 0.2061 0.3066 0.2933 0.2737 0.2358 0.2613 0.2567 0.2464
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.08935113
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402722.14535481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89805743
PAW double counting = 61305.80087267 -59684.21624666
entropy T*S EENTRO = -0.00071448
eigenvalues EBANDS = -2409.20041920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60887058 eV
energy without entropy = -416.60815610 energy(sigma->0) = -416.60863242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7246
total energy-change (2. order) :-0.7662059E-03 (-0.2493060E-05)
number of electron 674.0000009 magnetization 0.0333059
augmentation part 200.1506311 magnetization 0.0137415
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.408536 electrons x Angstroem
Tr[quadrupol] -14399.532708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004883 eV
added-field ion interaction -42.437556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91801E-02 rms(broyden)= 0.91798E-02
rms(prec ) = 0.10036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
14.1918 5.9588 4.3360 2.3911 2.1748 1.4545 1.4545 1.8051 1.3922 1.2867
1.2867 0.7831 0.7831 0.7617 0.7617 0.8023 0.5922 0.5922 0.6185 0.6154
0.4977 0.0886 0.4654 0.3589 0.3589 0.3544 0.3544 0.1483 0.1681 0.1681
0.1665 0.1859 0.2060 0.3118 0.3053 0.2842 0.2713 0.2611 0.2377 0.2460
0.2494 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.20984294
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402721.78059729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89811308
PAW double counting = 61305.61468491 -59684.03140827
entropy T*S EENTRO = -0.00071811
eigenvalues EBANDS = -2409.68513740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60963679 eV
energy without entropy = -416.60891868 energy(sigma->0) = -416.60939742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7058
total energy-change (2. order) :-0.4397266E-03 (-0.1911618E-05)
number of electron 674.0000009 magnetization 0.0440342
augmentation part 200.1515558 magnetization 0.0288770
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.407467 electrons x Angstroem
Tr[quadrupol] -14399.517705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004857 eV
added-field ion interaction -42.326423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80369E-02 rms(broyden)= 0.80366E-02
rms(prec ) = 0.88230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
14.3307 5.9572 4.5830 1.4903 1.4903 2.3439 2.2195 1.8797 1.3516 1.3516
1.3518 0.7923 0.7923 0.9209 0.7893 0.7893 0.5974 0.5974 0.6282 0.6282
0.5666 0.4979 0.0824 0.3804 0.3610 0.3610 0.3291 0.3291 0.1459 0.1859
0.1674 0.1674 0.1664 0.2049 0.3112 0.3007 0.2766 0.2766 0.2614 0.2373
0.2469 0.2469 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.32100109
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402721.34077756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89757832
PAW double counting = 61305.43771145 -59683.85552030
entropy T*S EENTRO = -0.00072046
eigenvalues EBANDS = -2410.23493239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61007651 eV
energy without entropy = -416.60935605 energy(sigma->0) = -416.60983636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6855
total energy-change (2. order) :-0.3336164E-03 (-0.1934105E-05)
number of electron 674.0000009 magnetization 0.0599227
augmentation part 200.1519670 magnetization 0.0431481
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.406036 electrons x Angstroem
Tr[quadrupol] -14399.504107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004823 eV
added-field ion interaction -42.177767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69301E-02 rms(broyden)= 0.69298E-02
rms(prec ) = 0.75879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
14.3500 5.6854 5.6854 2.3672 2.1383 2.1383 1.4411 1.4411 1.4178 1.4178
1.2323 1.1830 0.8507 0.8507 0.7942 0.7942 0.6937 0.6937 0.5949 0.5949
0.6188 0.4968 0.0833 0.4554 0.1438 0.3666 0.3541 0.3541 0.3423 0.3423
0.1683 0.1683 0.1666 0.1860 0.2043 0.3126 0.3016 0.2763 0.2730 0.2611
0.2372 0.2488 0.2488 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.46969156
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402720.99659580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89848838
PAW double counting = 61305.63612370 -59684.05494495
entropy T*S EENTRO = -0.00072392
eigenvalues EBANDS = -2410.72803243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61041013 eV
energy without entropy = -416.60968621 energy(sigma->0) = -416.61016882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7141
total energy-change (2. order) :-0.2071897E-03 (-0.2548537E-05)
number of electron 674.0000009 magnetization 0.0367986
augmentation part 200.1525267 magnetization 0.0178777
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.402520 electrons x Angstroem
Tr[quadrupol] -14400.345917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004740 eV
added-field ion interaction -24.999069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61388E-02 rms(broyden)= 0.61382E-02
rms(prec ) = 0.67507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
12.2925 4.9827 3.9003 2.1961 1.9588 1.9588 1.3439 1.3439 1.3899 1.3899
0.9256 0.9256 0.8268 0.6488 0.6488 0.6784 0.6784 0.6165 0.6165 0.6012
0.5372 0.0800 0.1155 0.3721 0.3648 0.3485 0.3485 0.1676 0.1665 0.1828
0.1859 0.3099 0.3099 0.2370 0.2883 0.2797 0.2582 0.2694 0.2445 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.64847261
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402720.62716842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90046989
PAW double counting = 61305.92603157 -59684.34620262
entropy T*S EENTRO = -0.00070834
eigenvalues EBANDS = -2428.27709535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61061732 eV
energy without entropy = -416.60990898 energy(sigma->0) = -416.61038120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7080
total energy-change (2. order) : 0.2192419E-03 (-0.1774858E-05)
number of electron 674.0000009 magnetization 0.0441938
augmentation part 200.1534429 magnetization 0.0308823
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.402173 electrons x Angstroem
Tr[quadrupol] -14400.697655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004732 eV
added-field ion interaction -17.777969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45702E-02 rms(broyden)= 0.45698E-02
rms(prec ) = 0.49671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
12.4580 5.0759 3.9997 2.2526 2.0395 2.0395 1.3372 1.3372 1.3428 1.3428
0.9632 0.9632 0.6748 0.6748 0.7549 0.7219 0.7219 0.6213 0.6213 0.6071
0.5399 0.0546 0.4333 0.1151 0.3762 0.3629 0.3514 0.3514 0.1677 0.1666
0.1823 0.1859 0.3068 0.3068 0.2849 0.2367 0.2692 0.2641 0.2641 0.2450
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.86958088
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402720.18358498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90059938
PAW double counting = 61305.69421791 -59684.11503949
entropy T*S EENTRO = -0.00071204
eigenvalues EBANDS = -2435.94104306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61039808 eV
energy without entropy = -416.60968603 energy(sigma->0) = -416.61016073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6378
total energy-change (2. order) :-0.4653812E-04 (-0.8749511E-06)
number of electron 674.0000009 magnetization 0.0453772
augmentation part 200.1537079 magnetization 0.0308101
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.401726 electrons x Angstroem
Tr[quadrupol] -14400.866726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004721 eV
added-field ion interaction -14.162413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41343E-02 rms(broyden)= 0.41340E-02
rms(prec ) = 0.45034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
12.4668 5.3480 4.2978 2.4434 2.0084 2.0084 1.3462 1.3462 1.3088 1.3088
1.1052 1.1052 0.7908 0.7908 0.7707 0.6626 0.6626 0.6142 0.6142 0.6049
0.5587 0.0490 0.5111 0.1150 0.3842 0.3629 0.3561 0.3561 0.1678 0.1665
0.1822 0.1858 0.3090 0.3090 0.2859 0.2724 0.2724 0.2610 0.2299 0.2367
0.2497 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.48514739
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402719.86496382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90082353
PAW double counting = 61305.80062391 -59684.22180165
entropy T*S EENTRO = -0.00070459
eigenvalues EBANDS = -2439.87515273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61044461 eV
energy without entropy = -416.60974002 energy(sigma->0) = -416.61020975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5605
total energy-change (2. order) :-0.9846163E-04 (-0.5556546E-06)
number of electron 674.0000009 magnetization 0.0374968
augmentation part 200.1540302 magnetization 0.0229248
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.401066 electrons x Angstroem
Tr[quadrupol] -14400.852944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004706 eV
added-field ion interaction -14.139177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36920E-02 rms(broyden)= 0.36917E-02
rms(prec ) = 0.40326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
12.7139 5.8408 4.2344 2.5053 2.1265 1.3634 1.3634 1.7321 1.7321 1.2822
1.2822 0.9281 0.9281 0.7889 0.7889 0.6634 0.6634 0.5913 0.5913 0.6171
0.6171 0.0502 0.5145 0.1176 0.4151 0.1664 0.1676 0.1805 0.1851 0.1865
0.3641 0.3544 0.3544 0.3138 0.3138 0.3072 0.2368 0.2828 0.2771 0.2692
0.2566 0.2489 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.50839905
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402719.52837202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90074619
PAW double counting = 61305.84982246 -59684.27123115
entropy T*S EENTRO = -0.00070974
eigenvalues EBANDS = -2440.23478121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61054308 eV
energy without entropy = -416.60983334 energy(sigma->0) = -416.61030650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5329
total energy-change (2. order) :-0.5426643E-04 (-0.2827356E-06)
number of electron 674.0000009 magnetization 0.0202990
augmentation part 200.1542900 magnetization 0.0079294
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.400431 electrons x Angstroem
Tr[quadrupol] -14400.844654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004691 eV
added-field ion interaction -14.116778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33045E-02 rms(broyden)= 0.33043E-02
rms(prec ) = 0.35575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
13.1527 6.3660 4.2599 2.9324 2.2556 1.8733 1.8733 1.3487 1.3487 1.2752
1.2752 0.9803 0.9803 0.7937 0.7937 0.6689 0.6689 0.6339 0.6327 0.6327
0.5984 0.5984 0.0444 0.5144 0.1183 0.4090 0.3624 0.3606 0.3606 0.1664
0.1692 0.1723 0.1828 0.1859 0.3108 0.3108 0.2365 0.2922 0.2459 0.2496
0.2543 0.2632 0.2709 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.53081225
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402719.28347107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90059472
PAW double counting = 61305.86447369 -59684.28617930
entropy T*S EENTRO = -0.00070465
eigenvalues EBANDS = -2440.50170634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61059734 eV
energy without entropy = -416.60989270 energy(sigma->0) = -416.61036246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.7010213E-04 (-0.7369569E-06)
number of electron 674.0000009 magnetization 0.0045097
augmentation part 200.1549290 magnetization -0.0033949
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.399398 electrons x Angstroem
Tr[quadrupol] -14400.709068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004667 eV
added-field ion interaction -16.463649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23783E-02 rms(broyden)= 0.23779E-02
rms(prec ) = 0.26180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
11.7752 6.8277 4.8833 2.8605 2.2634 1.7545 1.7545 1.2825 1.2825 1.1405
1.1405 0.7083 0.7083 0.7846 0.5888 0.5888 0.6379 0.6041 0.5439 0.5439
0.0389 0.3897 0.3897 0.1194 0.3709 0.3709 0.1906 0.1646 0.1674 0.1715
0.3556 0.3183 0.2310 0.2934 0.2846 0.2754 0.2754 0.2615 0.2490 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.18396549
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402718.84586863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90041680
PAW double counting = 61305.84133307 -59684.26409047
entropy T*S EENTRO = -0.00069894
eigenvalues EBANDS = -2438.59130810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61066744 eV
energy without entropy = -416.60996850 energy(sigma->0) = -416.61043446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6321
total energy-change (2. order) :-0.9739324E-04 (-0.6590429E-06)
number of electron 674.0000009 magnetization 0.0070146
augmentation part 200.1555362 magnetization 0.0034590
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.398287 electrons x Angstroem
Tr[quadrupol] -14400.515038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004641 eV
added-field ion interaction -19.982870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16430E-02 rms(broyden)= 0.16424E-02
rms(prec ) = 0.19231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
11.8274 6.5760 5.4294 2.8249 2.2867 1.7904 1.7904 1.3407 1.3407 1.1113
1.1113 0.7136 0.7136 0.7839 0.7839 0.5867 0.5867 0.6306 0.0384 0.5249
0.5420 0.3871 0.3871 0.1182 0.3881 0.3881 0.1901 0.1669 0.1655 0.1720
0.3480 0.3480 0.3040 0.2794 0.2794 0.2812 0.2812 0.2299 0.2555 0.2475
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.66477084
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402718.45573845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90047317
PAW double counting = 61305.81835210 -59684.24201596
entropy T*S EENTRO = -0.00069305
eigenvalues EBANDS = -2435.46149683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61076484 eV
energy without entropy = -416.61007178 energy(sigma->0) = -416.61053382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) :-0.2185097E-03 (-0.2219323E-06)
number of electron 674.0000009 magnetization 0.0032535
augmentation part 200.1557051 magnetization -0.0003333
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.397503 electrons x Angstroem
Tr[quadrupol] -14400.385934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004623 eV
added-field ion interaction -22.315509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13479E-02 rms(broyden)= 0.13474E-02
rms(prec ) = 0.15986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
12.2172 6.2967 6.2967 2.8906 2.3018 1.8606 1.8606 1.4154 1.4154 1.0295
1.0295 1.0433 0.8881 0.6753 0.6753 0.6337 0.6337 0.6266 0.0393 0.5305
0.5305 0.5450 0.3809 0.3809 0.1178 0.3985 0.3985 0.3579 0.1899 0.1655
0.1673 0.1717 0.3255 0.2194 0.3122 0.2887 0.2887 0.2741 0.2679 0.2413
0.2509 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.33214979
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402718.23998013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90042177
PAW double counting = 61305.84167246 -59684.26512902
entropy T*S EENTRO = -0.00069187
eigenvalues EBANDS = -2433.34500969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61098335 eV
energy without entropy = -416.61029148 energy(sigma->0) = -416.61075272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5475
total energy-change (2. order) :-0.1711496E-03 (-0.4117869E-06)
number of electron 674.0000009 magnetization -0.0001816
augmentation part 200.1561060 magnetization -0.0023234
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.396407 electrons x Angstroem
Tr[quadrupol] -14400.191433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004597 eV
added-field ion interaction -25.802167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74242E-03 rms(broyden)= 0.74138E-03
rms(prec ) = 0.88792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
12.5265 7.9557 5.3322 3.1857 2.2849 1.9254 1.9254 1.4681 1.4681 1.1334
1.1334 1.0462 0.8660 0.7023 0.7023 0.6277 0.6277 0.6286 0.6286 0.0370
0.5392 0.5392 0.3801 0.3801 0.1191 0.3958 0.3958 0.3575 0.3366 0.3366
0.1889 0.1657 0.1673 0.1717 0.2063 0.3038 0.2887 0.2752 0.2752 0.2662
0.2407 0.2506 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.84551737
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.86023262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90035852
PAW double counting = 61305.86195294 -59684.28568194
entropy T*S EENTRO = -0.00068891
eigenvalues EBANDS = -2430.23796319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61115450 eV
energy without entropy = -416.61046558 energy(sigma->0) = -416.61092486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5764
total energy-change (2. order) :-0.2686653E-03 (-0.4639101E-06)
number of electron 674.0000009 magnetization -0.0016501
augmentation part 200.1565072 magnetization -0.0022804
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.395115 electrons x Angstroem
Tr[quadrupol] -14400.056823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004567 eV
added-field ion interaction -28.075832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39392E-03 rms(broyden)= 0.39185E-03
rms(prec ) = 0.52592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
12.9895 8.7030 4.9292 3.4671 2.2940 2.0609 2.0609 1.4455 1.4455 1.2058
1.2058 1.0452 0.9942 0.6976 0.6976 0.7259 0.6307 0.6307 0.6337 0.0361
0.5702 0.5247 0.4609 0.3853 0.3853 0.1190 0.3932 0.3932 0.1672 0.1658
0.1721 0.1863 0.1930 0.3538 0.3538 0.3089 0.3089 0.2365 0.2866 0.2670
0.2757 0.2757 0.2501 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.57188209
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.44357677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90023438
PAW double counting = 61305.89195616 -59684.31583216
entropy T*S EENTRO = -0.00068737
eigenvalues EBANDS = -2428.38098284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61142316 eV
energy without entropy = -416.61073580 energy(sigma->0) = -416.61119404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5479
total energy-change (2. order) :-0.2286263E-03 (-0.3187261E-06)
number of electron 674.0000009 magnetization -0.0020815
augmentation part 200.1567210 magnetization -0.0019630
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.395375 electrons x Angstroem
Tr[quadrupol] -14400.882164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004573 eV
added-field ion interaction -11.579254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10333E-02 rms(broyden)= 0.10326E-02
rms(prec ) = 0.14465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
9.8102 7.3015 3.5638 2.6961 2.3266 1.7076 1.4910 1.3214 1.3214 0.9867
0.9867 0.9930 0.7765 0.7765 0.7315 0.6220 0.6220 0.5945 0.0302 0.4923
0.4362 0.4362 0.1034 0.4121 0.1666 0.1709 0.1776 0.1776 0.3626 0.3626
0.3506 0.2349 0.3111 0.3111 0.2988 0.2466 0.2506 0.2683 0.2756 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.06845470
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.15705029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90012193
PAW double counting = 61305.91602667 -59684.34001044
entropy T*S EENTRO = -0.00068964
eigenvalues EBANDS = -2445.16408806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61165179 eV
energy without entropy = -416.61096214 energy(sigma->0) = -416.61142191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.3186888E-04 (-0.5159101E-07)
number of electron 674.0000009 magnetization -0.0021725
augmentation part 200.1566209 magnetization -0.0021473
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.395381 electrons x Angstroem
Tr[quadrupol] -14401.242993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004573 eV
added-field ion interaction -4.501435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44231E-03 rms(broyden)= 0.44106E-03
rms(prec ) = 0.61492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
9.8272 8.1988 3.7787 2.8795 2.1926 1.7810 1.4916 1.2808 1.2808 1.0577
1.0577 0.8867 0.8142 0.8142 0.7821 0.6800 0.0322 0.5333 0.5333 0.5672
0.5672 0.1045 0.4003 0.4003 0.4123 0.1667 0.1709 0.1774 0.1774 0.3656
0.3570 0.3295 0.2337 0.3130 0.2466 0.2513 0.2972 0.2669 0.2733 0.2895
0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.14627303
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.21729291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89990383
PAW double counting = 61305.92208731 -59684.34599691
entropy T*S EENTRO = -0.00068906
eigenvalues EBANDS = -2452.18155229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61168366 eV
energy without entropy = -416.61099460 energy(sigma->0) = -416.61145397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3313
total energy-change (2. order) :-0.7764684E-04 (-0.5302773E-07)
number of electron 674.0000009 magnetization -0.0016035
augmentation part 200.1566604 magnetization -0.0013785
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.394734 electrons x Angstroem
Tr[quadrupol] -14401.357688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004558 eV
added-field ion interaction -2.138604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21056E-03 rms(broyden)= 0.20789E-03
rms(prec ) = 0.27139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
10.0468 8.5011 3.9691 2.8928 2.1053 2.1053 1.4942 1.3164 1.2613 1.2613
1.1581 0.8662 0.8662 0.8098 0.8098 0.6951 0.5816 0.5816 0.0305 0.5925
0.5133 0.1017 0.4726 0.4161 0.4161 0.4006 0.1667 0.1751 0.1751 0.1707
0.3648 0.3545 0.3187 0.3167 0.3014 0.2333 0.2751 0.2751 0.2674 0.2436
0.2516 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50911880
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.13000197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89975978
PAW double counting = 61305.94908347 -59684.37306395
entropy T*S EENTRO = -0.00068634
eigenvalues EBANDS = -2454.63155444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61176130 eV
energy without entropy = -416.61107497 energy(sigma->0) = -416.61153253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3542
total energy-change (2. order) :-0.6196463E-04 (-0.5711185E-07)
number of electron 674.0000009 magnetization -0.0013428
augmentation part 200.1567073 magnetization -0.0011389
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.394103 electrons x Angstroem
Tr[quadrupol] -14401.352898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004544 eV
added-field ion interaction -2.135186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40703E-03 rms(broyden)= 0.40567E-03
rms(prec ) = 0.58792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
10.9581 9.3382 3.9927 2.8885 2.2661 2.2661 1.5171 1.4155 1.2858 1.2858
0.9990 0.9990 0.8801 0.8801 0.7997 0.6696 0.6696 0.6004 0.6004 0.0317
0.5843 0.5253 0.1060 0.4164 0.4164 0.3982 0.3949 0.1722 0.1722 0.1676
0.1709 0.3696 0.2103 0.3200 0.3200 0.3160 0.3031 0.2318 0.2745 0.2686
0.2686 0.2479 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51255193
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.05075084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89968332
PAW double counting = 61305.96358623 -59684.38765970
entropy T*S EENTRO = -0.00068548
eigenvalues EBANDS = -2454.71413207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61182327 eV
energy without entropy = -416.61113779 energy(sigma->0) = -416.61159478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3292
total energy-change (2. order) :-0.3865499E-04 (-0.4839186E-07)
number of electron 674.0000009 magnetization -0.0009521
augmentation part 200.1567522 magnetization -0.0006857
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.393684 electrons x Angstroem
Tr[quadrupol] -14401.348563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004534 eV
added-field ion interaction -2.132917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38577E-03 rms(broyden)= 0.38435E-03
rms(prec ) = 0.53585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
11.0386 9.3947 4.0773 2.8790 2.4894 2.3136 1.5121 1.3730 1.3730 1.4064
1.0624 1.0624 0.9028 0.9028 0.7664 0.6304 0.6304 0.6713 0.6713 0.0319
0.6198 0.5385 0.1113 0.4534 0.4213 0.4213 0.1721 0.1721 0.1681 0.1709
0.3972 0.3756 0.2148 0.3315 0.3315 0.3229 0.3121 0.3023 0.2294 0.2740
0.2740 0.2684 0.2481 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51483055
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402716.97300686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89962662
PAW double counting = 61305.96296527 -59684.38702361
entropy T*S EENTRO = -0.00068490
eigenvalues EBANDS = -2454.79415234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61186192 eV
energy without entropy = -416.61117703 energy(sigma->0) = -416.61163363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2638
total energy-change (2. order) :-0.1405679E-04 (-0.1510671E-07)
number of electron 674.0000009 magnetization -0.0000177
augmentation part 200.1567491 magnetization 0.0001639
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.393521 electrons x Angstroem
Tr[quadrupol] -14401.287852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004530 eV
added-field ion interaction -3.306146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32891E-03 rms(broyden)= 0.32726E-03
rms(prec ) = 0.43855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
8.5873 4.9053 3.1302 2.6830 1.9875 1.8052 1.4568 1.3125 1.2149 1.2149
0.9697 0.9527 0.9527 0.8145 0.6817 0.6817 0.0188 0.6028 0.5810 0.4989
0.4989 0.4198 0.4198 0.4171 0.1659 0.1711 0.1816 0.1967 0.3965 0.2328
0.3332 0.3332 0.3094 0.3094 0.2475 0.2511 0.2652 0.2715 0.2762 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34160540
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402716.95778970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89957520
PAW double counting = 61305.95486832 -59684.37887006
entropy T*S EENTRO = -0.00068560
eigenvalues EBANDS = -2453.63616288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61187598 eV
energy without entropy = -416.61119038 energy(sigma->0) = -416.61164745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) : 0.1799126E-04 (-0.3131986E-07)
number of electron 674.0000009 magnetization 0.0001168
augmentation part 200.1566062 magnetization -0.0001014
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.393709 electrons x Angstroem
Tr[quadrupol] -14401.234033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004535 eV
added-field ion interaction -4.482401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28965E-03 rms(broyden)= 0.28769E-03
rms(prec ) = 0.41980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
8.9597 5.0743 3.1235 2.8566 2.0665 1.7785 1.4591 1.3135 1.1835 1.1835
1.0323 1.0323 0.8568 0.7500 0.7500 0.0235 0.5462 0.5462 0.6157 0.5983
0.5323 0.5323 0.4396 0.4002 0.4002 0.1656 0.1710 0.1830 0.2017 0.3501
0.2270 0.3286 0.3186 0.2992 0.2992 0.2512 0.2484 0.2725 0.2725 0.2795
0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16534555
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.09295414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89945984
PAW double counting = 61305.93682116 -59684.36065174
entropy T*S EENTRO = -0.00068641
eigenvalues EBANDS = -2452.32477558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61185799 eV
energy without entropy = -416.61117158 energy(sigma->0) = -416.61162919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.8649491E-05 (-0.6051511E-08)
number of electron 674.0000009 magnetization 0.0001168
augmentation part 200.1566062 magnetization -0.0001014
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.393609 electrons x Angstroem
Tr[quadrupol] -14401.233464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004532 eV
added-field ion interaction -4.481265 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16648440
Ewald energy TEWEN = 352726.21495003
-Hartree energ DENC = -402717.08694065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89944283
PAW double counting = 61305.94148618 -59684.36533896
entropy T*S EENTRO = -0.00068646
eigenvalues EBANDS = -2452.33189731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61186664 eV
energy without entropy = -416.61118018 energy(sigma->0) = -416.61163782
--------------------------------------------------------------------------------------------------------
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 -73.7282 2 -73.7176 3 -73.7230 4 -73.7234 5 -73.7324
6 -73.7286 7 -73.7285 8 -73.7328 9 -73.7287 10 -73.7174
11 -73.7255 12 -73.7120 13 -73.7254 14 -73.7135 15 -73.7345
16 -73.7265 17 -74.2373 18 -74.2522 19 -74.2422 20 -74.2399
21 -74.2323 22 -74.2500 23 -74.2415 24 -74.2623 25 -74.2474
26 -74.2389 27 -74.2387 28 -74.2357 29 -74.2459 30 -74.2416
31 -74.2394 32 -74.2558 33 -74.2842 34 -74.2366 35 -74.2685
36 -74.2467 37 -74.2275 38 -74.2289 39 -74.2370 40 -74.2331
41 -74.2511 42 -74.2408 43 -74.2461 44 -74.2476 45 -74.2298
46 -74.2440 47 -74.2550 48 -74.2301 49 -73.8325 50 -73.6872
51 -73.7516 52 -73.7106 53 -73.7545 54 -73.7136 55 -73.7430
56 -73.7302 57 -73.7155 58 -73.7307 59 -73.7212 60 -73.7357
61 -73.7483 62 -73.7623 63 -73.7258 64 -73.7292 65 -40.4223
66 -39.3895 67 -39.3595 68 -39.6708 69 -76.5251 70 -76.0442
71 -77.0036 72 -77.2332 73 -95.2337
E-fermi : -0.0749 XC(G=0): -5.1404 alpha+bet : -5.3905
Fermi energy: -0.0749283740
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3138 1.00000
2 -21.2988 1.00000
3 -20.8021 1.00000
4 -20.4199 1.00000
5 -11.2266 1.00000
6 -9.6782 1.00000
7 -9.1867 1.00000
8 -8.3442 1.00000
9 -8.3047 1.00000
10 -7.8413 1.00000
11 -7.8391 1.00000
12 -7.8379 1.00000
13 -7.8327 1.00000
14 -7.8307 1.00000
15 -7.8290 1.00000
16 -7.2606 1.00000
17 -7.1912 1.00000
18 -7.1508 1.00000
19 -6.9620 1.00000
20 -6.9143 1.00000
21 -6.9054 1.00000
22 -6.9031 1.00000
23 -6.8944 1.00000
24 -6.7645 1.00000
25 -6.7632 1.00000
26 -6.7616 1.00000
27 -6.7545 1.00000
28 -6.7476 1.00000
29 -6.7436 1.00000
30 -6.7402 1.00000
31 -6.7396 1.00000
32 -6.7379 1.00000
33 -6.3046 1.00000
34 -6.3018 1.00000
35 -6.3002 1.00000
36 -6.0161 1.00000
37 -6.0095 1.00000
38 -6.0041 1.00000
39 -6.0024 1.00000
40 -5.9980 1.00000
41 -5.9947 1.00000
42 -5.9926 1.00000
43 -5.9895 1.00000
44 -5.9883 1.00000
45 -5.9869 1.00000
46 -5.9855 1.00000
47 -5.9841 1.00000
48 -5.9826 1.00000
49 -5.9782 1.00000
50 -5.9773 1.00000
51 -5.9064 1.00000
52 -5.8948 1.00000
53 -5.8920 1.00000
54 -5.8424 1.00000
55 -5.8352 1.00000
56 -5.8327 1.00000
57 -5.8302 1.00000
58 -5.8293 1.00000
59 -5.8262 1.00000
60 -5.6717 1.00000
61 -5.6434 1.00000
62 -5.6392 1.00000
63 -5.6372 1.00000
64 -5.6337 1.00000
65 -5.6309 1.00000
66 -5.5363 1.00000
67 -5.5187 1.00000
68 -5.5121 1.00000
69 -5.5083 1.00000
70 -5.5067 1.00000
71 -5.5035 1.00000
72 -5.4696 1.00000
73 -5.1664 1.00000
74 -5.1651 1.00000
75 -5.1618 1.00000
76 -5.1611 1.00000
77 -5.1598 1.00000
78 -5.1578 1.00000
79 -5.0809 1.00000
80 -5.0680 1.00000
81 -5.0597 1.00000
82 -5.0233 1.00000
83 -5.0092 1.00000
84 -5.0031 1.00000
85 -4.9958 1.00000
86 -4.9931 1.00000
87 -4.9915 1.00000
88 -4.9646 1.00000
89 -4.9616 1.00000
90 -4.9587 1.00000
91 -4.9558 1.00000
92 -4.9532 1.00000
93 -4.9505 1.00000
94 -4.7105 1.00000
95 -4.5955 1.00000
96 -4.5637 1.00000
97 -4.5488 1.00000
98 -4.5467 1.00000
99 -4.5421 1.00000
100 -4.5324 1.00000
101 -4.5094 1.00000
102 -4.5011 1.00000
103 -4.4963 1.00000
104 -4.4950 1.00000
105 -4.4914 1.00000
106 -4.4875 1.00000
107 -4.4852 1.00000
108 -4.4835 1.00000
109 -4.4814 1.00000
110 -4.4795 1.00000
111 -4.4744 1.00000
112 -4.4600 1.00000
113 -4.3763 1.00000
114 -4.3607 1.00000
115 -4.3551 1.00000
116 -4.3521 1.00000
117 -4.3501 1.00000
118 -4.3436 1.00000
119 -4.3215 1.00000
120 -4.1906 1.00000
121 -4.0986 1.00000
122 -4.0743 1.00000
123 -4.0667 1.00000
124 -4.0637 1.00000
125 -4.0568 1.00000
126 -4.0510 1.00000
127 -4.0451 1.00000
128 -4.0437 1.00000
129 -3.9882 1.00000
130 -3.9773 1.00000
131 -3.9763 1.00000
132 -3.9702 1.00000
133 -3.9333 1.00000
134 -3.9158 1.00000
135 -3.9103 1.00000
136 -3.9079 1.00000
137 -3.9001 1.00000
138 -3.8936 1.00000
139 -3.8898 1.00000
140 -3.7771 1.00000
141 -3.7652 1.00000
142 -3.7620 1.00000
143 -3.7594 1.00000
144 -3.7562 1.00000
145 -3.7464 1.00000
146 -3.7415 1.00000
147 -3.7390 1.00000
148 -3.7302 1.00000
149 -3.6378 1.00000
150 -3.6284 1.00000
151 -3.6269 1.00000
152 -3.5345 1.00000
153 -3.5308 1.00000
154 -3.5275 1.00000
155 -3.5263 1.00000
156 -3.5154 1.00000
157 -3.5064 1.00000
158 -3.4420 1.00000
159 -3.4364 1.00000
160 -3.4319 1.00000
161 -3.4038 1.00000
162 -3.2768 1.00000
163 -3.2761 1.00000
164 -3.2733 1.00000
165 -3.2694 1.00000
166 -3.2664 1.00000
167 -3.2570 1.00000
168 -3.1743 1.00000
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170 -3.1683 1.00000
171 -3.1645 1.00000
172 -3.1557 1.00000
173 -3.1539 1.00000
174 -3.1468 1.00000
175 -3.1190 1.00000
176 -3.1116 1.00000
177 -3.1034 1.00000
178 -3.0965 1.00000
179 -3.0859 1.00000
180 -3.0816 1.00000
181 -3.0781 1.00000
182 -3.0759 1.00000
183 -3.0744 1.00000
184 -3.0709 1.00000
185 -3.0677 1.00000
186 -3.0639 1.00000
187 -3.0622 1.00000
188 -3.0589 1.00000
189 -3.0567 1.00000
190 -3.0532 1.00000
191 -3.0507 1.00000
192 -3.0439 1.00000
193 -3.0426 1.00000
194 -3.0391 1.00000
195 -3.0147 1.00000
196 -2.9422 1.00000
197 -2.9347 1.00000
198 -2.9340 1.00000
199 -2.9295 1.00000
200 -2.9253 1.00000
201 -2.9182 1.00000
202 -2.8939 1.00000
203 -2.8875 1.00000
204 -2.8744 1.00000
205 -2.8633 1.00000
206 -2.8586 1.00000
207 -2.8526 1.00000
208 -2.8013 1.00000
209 -2.7855 1.00000
210 -2.7798 1.00000
211 -2.7749 1.00000
212 -2.7637 1.00000
213 -2.7560 1.00000
214 -2.7479 1.00000
215 -2.7434 1.00000
216 -2.7344 1.00000
217 -2.4391 1.00000
218 -2.4198 1.00000
219 -2.3792 1.00000
220 -2.3733 1.00000
221 -2.3649 1.00000
222 -2.3600 1.00000
223 -2.3557 1.00000
224 -2.3534 1.00000
225 -2.3100 1.00000
226 -2.3052 1.00000
227 -2.3006 1.00000
228 -2.2977 1.00000
229 -2.2936 1.00000
230 -2.2839 1.00000
231 -2.2430 1.00000
232 -2.2418 1.00000
233 -2.2358 1.00000
234 -2.1821 1.00000
235 -2.1695 1.00000
236 -2.1460 1.00000
237 -2.1015 1.00000
238 -2.0991 1.00000
239 -2.0961 1.00000
240 -2.0891 1.00000
241 -2.0854 1.00000
242 -2.0787 1.00000
243 -2.0158 1.00000
244 -2.0068 1.00000
245 -2.0046 1.00000
246 -2.0011 1.00000
247 -1.9197 1.00000
248 -1.8741 1.00000
249 -1.7347 1.00000
250 -1.7200 1.00000
251 -1.7085 1.00000
252 -1.7009 1.00000
253 -1.6997 1.00000
254 -1.6948 1.00000
255 -1.6567 1.00000
256 -1.6518 1.00000
257 -1.6351 1.00000
258 -1.6279 1.00000
259 -1.6228 1.00000
260 -1.6181 1.00000
261 -1.6172 1.00000
262 -1.6128 1.00000
263 -1.5920 1.00000
264 -1.5892 1.00000
265 -1.5857 1.00000
266 -1.5852 1.00000
267 -1.5765 1.00000
268 -1.5695 1.00000
269 -1.4264 1.00000
270 -1.4158 1.00000
271 -1.4113 1.00000
272 -1.4050 1.00000
273 -1.3996 1.00000
274 -1.3953 1.00000
275 -1.3734 1.00000
276 -1.3491 1.00000
277 -1.3451 1.00000
278 -1.3418 1.00000
279 -1.3280 1.00000
280 -1.3035 1.00000
281 -1.2978 1.00000
282 -1.2927 1.00000
283 -1.2900 1.00000
284 -1.2856 1.00000
285 -1.2610 1.00000
286 -1.2561 1.00000
287 -1.1746 1.00000
288 -1.1537 1.00000
289 -1.1415 1.00000
290 -1.1344 1.00000
291 -1.1307 1.00000
292 -1.1225 1.00000
293 -1.1210 1.00000
294 -1.1090 1.00000
295 -1.0200 1.00000
296 -1.0175 1.00000
297 -1.0166 1.00000
298 -0.8426 1.00000
299 -0.8366 1.00000
300 -0.7938 1.00000
301 -0.6202 1.00000
302 -0.6178 1.00000
303 -0.6102 1.00000
304 -0.6076 1.00000
305 -0.6041 1.00000
306 -0.6031 1.00000
307 -0.5451 1.00000
308 -0.5422 1.00000
309 -0.4783 1.00000
310 -0.4266 1.00000
311 -0.4117 1.00000
312 -0.4056 1.00000
313 -0.4029 1.00000
314 -0.3741 1.00000
315 -0.3617 1.00000
316 -0.2935 1.00000
317 -0.2739 1.00000
318 -0.2578 1.00000
319 -0.2073 1.00059
320 -0.2060 1.00066
321 -0.2044 1.00077
322 -0.0969 0.83511
323 -0.0934 0.79019
324 -0.0471 0.10044
325 -0.0460 0.08959
326 -0.0420 0.05578
327 -0.0390 0.03370
328 -0.0364 0.01776
329 -0.0324 -0.00172
330 -0.0294 -0.01335
331 -0.0280 -0.01759
332 -0.0254 -0.02422
333 -0.0185 -0.03381
334 -0.0156 -0.03522
335 -0.0074 -0.03340
336 0.0258 -0.00763
337 0.0267 -0.00718
338 0.0274 -0.00686
339 0.1359 -0.00000
340 0.1625 -0.00000
341 0.1841 -0.00000
342 0.1878 -0.00000
343 0.1930 -0.00000
344 0.2015 -0.00000
345 0.2053 -0.00000
346 0.2071 -0.00000
347 0.2215 -0.00000
348 0.2237 -0.00000
349 0.2254 -0.00000
350 0.2303 -0.00000
351 0.2324 -0.00000
352 0.2350 -0.00000
353 0.2732 -0.00000
354 0.3254 -0.00000
355 0.5094 -0.00000
356 0.5101 -0.00000
357 0.5121 -0.00000
358 0.5380 -0.00000
359 0.5385 -0.00000
360 0.5389 -0.00000
361 0.6153 -0.00000
362 0.8689 -0.00000
363 0.8781 -0.00000
364 0.9054 -0.00000
365 1.9906 0.00000
366 1.9921 0.00000
367 1.9929 0.00000
368 1.9940 0.00000
369 1.9962 0.00000
370 1.9979 0.00000
371 2.2329 0.00000
372 2.2781 0.00000
373 2.2874 0.00000
374 2.2976 0.00000
375 2.3102 0.00000
376 2.3163 0.00000
377 2.3373 0.00000
378 2.3605 0.00000
379 2.4450 0.00000
380 2.5182 0.00000
381 2.5281 0.00000
382 2.5315 0.00000
383 2.5334 0.00000
384 2.5570 0.00000
385 2.5700 0.00000
386 2.6586 0.00000
387 2.6676 0.00000
388 2.6729 0.00000
389 3.0027 0.00000
390 3.0081 0.00000
391 3.0149 0.00000
392 3.5868 0.00000
393 3.6270 0.00000
394 3.6358 0.00000
395 3.6444 0.00000
396 3.6757 0.00000
397 3.7142 0.00000
398 3.7461 0.00000
399 4.4788 0.00000
400 4.5135 0.00000
401 4.5771 0.00000
402 4.6020 0.00000
403 4.6160 0.00000
404 4.7270 0.00000
405 4.7586 0.00000
406 5.2537 0.00000
407 5.3329 0.00000
408 5.3639 0.00000
409 5.4691 0.00000
410 5.4924 0.00000
411 5.5065 0.00000
412 5.5195 0.00000
413 5.5434 0.00000
414 5.5847 0.00000
415 5.8028 0.00000
416 5.8712 0.00000
417 5.9383 0.00000
418 5.9630 0.00000
419 6.0036 0.00000
420 6.0339 0.00000
421 6.0655 0.00000
422 6.0884 0.00000
423 6.1058 0.00000
424 6.2958 0.00000
425 6.3746 0.00000
426 6.4150 0.00000
427 6.4850 0.00000
428 6.5297 0.00000
429 6.5356 0.00000
430 6.6098 0.00000
431 6.6588 0.00000
432 6.6916 0.00000
433 6.8025 0.00000
434 6.8320 0.00000
435 6.8793 0.00000
436 6.9062 0.00000
437 6.9891 0.00000
438 7.1425 0.00000
439 7.1944 0.00000
440 7.2652 0.00000
441 7.2786 0.00000
442 7.3035 0.00000
443 7.3229 0.00000
444 7.3444 0.00000
445 7.3495 0.00000
446 7.4218 0.00000
447 7.4587 0.00000
448 7.5170 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3137 1.00000
2 -21.2987 1.00000
3 -20.8020 1.00000
4 -20.4198 1.00000
5 -11.2266 1.00000
6 -9.4365 1.00000
7 -9.1857 1.00000
8 -8.7505 1.00000
9 -8.3386 1.00000
10 -8.1415 1.00000
11 -8.1389 1.00000
12 -8.0717 1.00000
13 -7.4370 1.00000
14 -7.2597 1.00000
15 -7.2515 1.00000
16 -7.2388 1.00000
17 -7.1228 1.00000
18 -6.9719 1.00000
19 -6.9566 1.00000
20 -6.9238 1.00000
21 -6.9200 1.00000
22 -6.9128 1.00000
23 -6.8949 1.00000
24 -6.8795 1.00000
25 -6.7357 1.00000
26 -6.7342 1.00000
27 -6.6794 1.00000
28 -6.5778 1.00000
29 -6.5769 1.00000
30 -6.5403 1.00000
31 -6.5123 1.00000
32 -6.5108 1.00000
33 -6.4106 1.00000
34 -6.4064 1.00000
35 -6.3744 1.00000
36 -6.2965 1.00000
37 -6.2950 1.00000
38 -6.2846 1.00000
39 -6.1890 1.00000
40 -6.1797 1.00000
41 -6.1757 1.00000
42 -6.1507 1.00000
43 -6.1487 1.00000
44 -6.0432 1.00000
45 -6.0379 1.00000
46 -6.0228 1.00000
47 -5.9830 1.00000
48 -5.9359 1.00000
49 -5.9324 1.00000
50 -5.8678 1.00000
51 -5.8651 1.00000
52 -5.8454 1.00000
53 -5.8372 1.00000
54 -5.8219 1.00000
55 -5.8119 1.00000
56 -5.7951 1.00000
57 -5.7876 1.00000
58 -5.7805 1.00000
59 -5.7787 1.00000
60 -5.7677 1.00000
61 -5.7651 1.00000
62 -5.7566 1.00000
63 -5.7527 1.00000
64 -5.6952 1.00000
65 -5.6765 1.00000
66 -5.6117 1.00000
67 -5.6041 1.00000
68 -5.5584 1.00000
69 -5.5394 1.00000
70 -5.5106 1.00000
71 -5.4811 1.00000
72 -5.4323 1.00000
73 -5.4206 1.00000
74 -5.4133 1.00000
75 -5.3908 1.00000
76 -5.3478 1.00000
77 -5.3452 1.00000
78 -5.2272 1.00000
79 -5.2209 1.00000
80 -5.1138 1.00000
81 -5.1086 1.00000
82 -5.0522 1.00000
83 -5.0459 1.00000
84 -5.0088 1.00000
85 -4.9973 1.00000
86 -4.9830 1.00000
87 -4.9035 1.00000
88 -4.8953 1.00000
89 -4.8772 1.00000
90 -4.8720 1.00000
91 -4.8382 1.00000
92 -4.8326 1.00000
93 -4.8146 1.00000
94 -4.8030 1.00000
95 -4.7733 1.00000
96 -4.7132 1.00000
97 -4.7042 1.00000
98 -4.6871 1.00000
99 -4.6476 1.00000
100 -4.6426 1.00000
101 -4.5996 1.00000
102 -4.5962 1.00000
103 -4.5821 1.00000
104 -4.5680 1.00000
105 -4.5503 1.00000
106 -4.5256 1.00000
107 -4.5196 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70105
E6 (eV) : -19.9336
E8 (eV) : -17.7674
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388368.63258387625.56357************ -485.23139 -149.87279 33.14543
Hartree398668.46186398056.27478************ -300.22323 -101.44678 73.24385
E(xc) -2989.99858 -2990.45080 -3009.48498 -0.74627 -0.23820 -0.22580
Local ************************805078.27107 761.52675 255.21129 -106.75950
n-local 306.64891 307.52845 244.08409 -0.26368 -0.21426 0.01225
augment 3335.63721 3335.54661 3451.74289 1.03622 -0.45575 -0.25268
Kinetic 9844.27728 9845.12258 10186.80379 23.92964 -5.10451 2.49750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67259 -39.61647 -26.67119 0.02650 0.01713 -0.01873
-------------------------------------------------------------------------------------
Total -70.70188 -68.25490 2.61485 0.05455 -2.10388 1.64232
in kB -36.62761 -35.35993 1.35464 0.02826 -1.08993 0.85081
external pressure = -23.54 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
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5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.251E+01 0.828E+00 0.108E+04 -.252E+01 -.838E+00 -.108E+04 0.160E-01 0.185E-01 -.299E+00 0.574E-04 0.737E-04 0.187E-01
0.267E+01 -.433E+01 0.107E+04 -.269E+01 0.431E+01 -.107E+04 0.282E-01 0.240E-01 -.349E+00 -.352E-04 0.445E-03 0.186E-01
-.310E+01 0.386E+01 0.106E+04 0.306E+01 -.387E+01 -.106E+04 0.444E-01 0.113E-01 -.407E+00 0.183E-03 -.364E-03 0.183E-01
0.188E+00 0.690E+00 0.105E+04 -.224E+00 -.710E+00 -.105E+04 0.419E-01 0.214E-01 -.421E+00 0.123E-03 -.194E-03 0.186E-01
0.264E+00 0.602E+01 0.106E+04 -.306E+00 -.603E+01 -.106E+04 0.466E-01 0.214E-01 -.393E+00 -.361E-04 -.262E-03 0.186E-01
-.240E+00 -.267E+01 0.105E+04 0.228E+00 0.261E+01 -.105E+04 0.159E-01 0.619E-01 -.470E+00 -.250E-04 -.345E-05 0.184E-01
0.113E+02 0.173E+02 -.759E+03 -.112E+02 -.173E+02 0.759E+03 -.133E+00 -.479E-01 0.888E-01 -.266E-03 -.133E-03 0.197E-01
0.141E+02 -.574E+01 -.737E+03 -.141E+02 0.573E+01 0.737E+03 0.356E-01 0.232E-01 0.374E+00 -.213E-03 0.222E-04 0.199E-01
0.887E+01 0.883E+01 -.779E+03 -.884E+01 -.882E+01 0.779E+03 -.660E-02 0.528E-02 0.328E+00 0.122E-03 0.359E-04 0.198E-01
0.202E+01 -.478E+01 -.771E+03 -.204E+01 0.476E+01 0.771E+03 0.290E-01 0.268E-01 0.407E+00 0.154E-03 0.228E-03 0.198E-01
0.201E+01 0.141E+02 -.783E+03 -.201E+01 -.141E+02 0.783E+03 0.983E-02 0.351E-01 0.363E+00 -.990E-04 -.241E-03 0.196E-01
-.399E+01 -.499E+01 -.786E+03 0.400E+01 0.500E+01 0.786E+03 -.894E-03 0.462E-02 0.406E+00 0.264E-03 0.878E-05 0.195E-01
0.245E+01 0.622E+01 -.787E+03 -.246E+01 -.626E+01 0.787E+03 0.107E-01 0.360E-01 0.389E+00 0.959E-04 0.986E-04 0.196E-01
0.676E+01 -.558E+01 -.776E+03 -.674E+01 0.565E+01 0.776E+03 -.166E-01 -.643E-01 0.425E+00 -.156E-03 -.717E-04 0.196E-01
-.150E+02 -.873E+01 -.745E+03 0.150E+02 0.872E+01 0.744E+03 0.430E-02 0.166E-01 0.326E+00 0.356E-03 0.277E-03 0.194E-01
-.840E+01 0.138E+02 -.740E+03 0.844E+01 -.139E+02 0.740E+03 -.689E-01 0.481E-01 0.360E+00 -.192E-03 -.231E-03 0.195E-01
-.176E+01 -.954E+01 -.715E+03 0.181E+01 0.956E+01 0.714E+03 -.342E-01 -.265E-01 0.304E+00 -.289E-03 0.305E-04 0.197E-01
-.951E+01 0.534E+01 -.768E+03 0.955E+01 -.546E+01 0.767E+03 -.403E-01 0.148E+00 0.463E+00 0.339E-03 0.374E-04 0.195E-01
-.655E+01 -.144E+02 -.754E+03 0.652E+01 0.145E+02 0.753E+03 0.348E-01 -.125E+00 0.522E+00 0.113E-03 0.206E-03 0.195E-01
-.150E+01 -.782E+00 -.791E+03 0.150E+01 0.789E+00 0.791E+03 0.324E-02 -.225E-02 0.335E+00 0.672E-04 -.194E-04 0.194E-01
0.376E+01 -.170E+02 -.763E+03 -.378E+01 0.170E+02 0.763E+03 0.186E-01 -.272E-01 0.379E+00 -.220E-03 0.111E-03 0.195E-01
-.299E+01 0.672E+01 -.785E+03 0.300E+01 -.672E+01 0.785E+03 -.119E-01 0.128E-01 0.368E+00 -.639E-04 -.353E-03 0.192E-01
0.134E+02 0.526E+02 -.240E+04 -.139E+02 -.534E+02 0.240E+04 0.568E+00 0.768E+00 0.253E+01 -.359E-03 -.248E-03 0.813E-02
0.235E+02 0.598E+02 -.261E+04 -.236E+02 -.601E+02 0.261E+04 0.722E-01 0.320E+00 0.923E+00 -.105E-03 -.916E-04 0.752E-02
0.651E+02 0.515E+02 -.251E+04 -.657E+02 -.522E+02 0.251E+04 0.633E+00 0.688E+00 0.228E+01 -.177E-03 -.895E-04 0.751E-02
-.147E+02 0.655E+02 -.258E+04 0.147E+02 -.657E+02 0.258E+04 -.377E-01 0.184E+00 0.794E+00 -.317E-03 -.232E-03 0.773E-02
0.196E+02 -.782E+02 -.246E+04 -.194E+02 0.790E+02 0.246E+04 -.175E+00 -.747E+00 0.157E+01 -.307E-03 0.238E-04 0.797E-02
0.895E+01 -.221E+02 -.263E+04 -.902E+01 0.221E+02 0.263E+04 0.735E-01 -.354E-01 0.827E+00 -.178E-03 -.214E-03 0.740E-02
0.476E+02 -.312E+02 -.257E+04 -.479E+02 0.315E+02 0.257E+04 0.320E+00 -.226E+00 0.111E+01 -.127E-03 -.324E-04 0.757E-02
0.685E+01 0.813E+01 -.264E+04 -.686E+01 -.813E+01 0.264E+04 0.169E-01 0.141E-01 0.922E+00 -.834E-04 -.698E-04 0.736E-02
0.138E+02 0.209E+02 -.264E+04 -.139E+02 -.210E+02 0.264E+04 0.435E-01 0.120E+00 0.917E+00 0.240E-03 0.804E-04 0.740E-02
0.337E+01 0.111E+02 -.262E+04 -.342E+01 -.111E+02 0.262E+04 0.455E-01 0.288E-01 0.956E+00 0.360E-03 0.188E-03 0.746E-02
-.233E+02 0.200E+02 -.263E+04 0.233E+02 -.201E+02 0.263E+04 0.278E-02 0.893E-01 0.875E+00 0.181E-03 -.800E-04 0.752E-02
-.739E+02 0.195E+02 -.251E+04 0.745E+02 -.197E+02 0.251E+04 -.554E+00 0.191E+00 0.855E+00 0.173E-03 0.188E-04 0.810E-02
-.982E+01 -.166E+02 -.264E+04 0.988E+01 0.167E+02 0.264E+04 -.661E-01 -.861E-01 0.879E+00 0.192E-03 0.226E-03 0.753E-02
-.403E+02 -.797E+02 -.248E+04 0.407E+02 0.801E+02 0.248E+04 -.376E+00 -.438E+00 0.138E+00 0.425E-04 0.266E-03 0.814E-02
-.578E+01 -.443E+02 -.262E+04 0.581E+01 0.444E+02 0.262E+04 -.181E-01 -.112E+00 0.850E+00 0.691E-04 0.831E-04 0.756E-02
-.304E+02 -.289E+02 -.262E+04 0.304E+02 0.289E+02 0.262E+04 -.381E-01 -.417E-01 0.898E+00 0.404E-03 0.190E-03 0.748E-02
-.596E+02 0.732E+02 -.283E+03 0.660E+02 -.806E+02 0.283E+03 -.546E+01 0.694E+01 -.448E+00 -.505E-04 -.810E-05 -.872E-04
-.445E+02 -.701E+02 -.278E+03 0.468E+02 0.738E+02 0.276E+03 -.283E+01 -.493E+01 0.261E+01 -.180E-04 -.432E-04 -.117E-03
-.414E+02 0.237E+02 -.304E+03 0.482E+02 -.259E+02 0.305E+03 -.725E+01 0.253E+01 -.959E+00 0.632E-04 -.299E-04 -.202E-03
0.158E+02 -.934E+02 -.313E+03 -.158E+02 0.101E+03 0.313E+03 -.577E-01 -.777E+01 -.646E+00 0.500E-04 -.561E-04 -.297E-03
-.220E+01 -.378E+02 -.173E+04 -.336E+02 0.446E+02 0.175E+04 0.348E+02 -.483E+01 -.166E+02 -.931E-04 -.531E-03 -.496E-03
0.169E+03 0.826E+01 -.183E+04 -.205E+03 -.341E+02 0.182E+04 0.360E+02 0.260E+02 0.497E+01 0.469E-03 -.242E-03 -.144E-02
-.284E+03 0.100E+03 -.157E+04 0.321E+03 -.106E+03 0.155E+04 -.389E+02 0.670E+01 0.196E+02 -.165E-02 0.375E-03 -.183E-02
0.170E+03 -.184E+03 -.158E+04 -.202E+03 0.219E+03 0.157E+04 0.326E+02 -.350E+02 0.522E+01 0.118E-02 -.134E-02 -.270E-02
0.176E+02 0.174E+03 -.166E+04 -.210E+02 -.181E+03 0.166E+04 0.467E+01 0.694E+01 -.786E+01 -.412E-04 0.307E-03 -.324E-02
-----------------------------------------------------------------------------------------------
-.540E+02 0.264E+01 -.696E+01 -.824E-12 -.256E-12 0.250E-11 0.540E+02 -.264E+01 0.616E+01 -.635E-04 -.155E-02 0.800E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00395 6.36722 0.01841 0.003350 -0.002586 -0.008567
9.62002 8.76694 0.01310 0.001314 -0.003327 0.000877
8.23445 6.36744 0.01624 -0.003401 -0.003599 -0.026066
6.84602 8.76824 0.02017 -0.000948 -0.002666 -0.015906
12.38953 3.96504 0.02030 0.005901 -0.004802 -0.012233
11.00628 1.56300 0.02833 -0.000112 -0.003127 -0.008415
9.62018 3.96472 0.01979 -0.000631 -0.004649 -0.020989
2.69221 1.56659 0.02362 -0.000037 0.004224 0.001536
15.16078 8.76696 0.02384 0.003574 -0.002754 -0.009124
13.77296 6.36763 0.01448 0.002278 -0.001710 -0.005463
12.38910 8.76553 0.01955 0.002418 -0.004442 0.003028
5.45950 6.36733 0.01137 0.000542 -0.003871 -0.012885
8.23243 1.56150 0.02438 0.000978 -0.001131 -0.007087
6.84819 3.96331 0.01605 -0.002817 -0.000810 -0.014331
5.46131 1.56393 0.02807 0.000689 -0.001890 0.001311
4.07478 3.96359 0.01994 0.001447 -0.000213 -0.013230
12.39035 7.16262 2.31718 0.003734 -0.002555 -0.002911
11.00852 4.75991 2.31368 0.004641 0.001222 -0.026975
9.62217 7.16582 2.31115 0.000097 0.002520 -0.014775
13.77726 4.76197 2.30977 0.009880 0.002763 0.002716
11.00688 9.56193 2.32145 0.000294 0.002668 -0.001019
4.08535 2.36631 2.33051 0.002668 0.009486 -0.004555
8.23874 9.56984 2.31107 -0.000731 0.007852 -0.012653
12.40017 2.36192 2.32279 0.003184 0.009532 0.000415
8.23620 4.76039 2.30466 -0.002250 0.005178 -0.023264
6.84640 7.16433 2.30268 0.005903 0.002120 -0.009652
5.46281 4.76008 2.30466 0.001382 0.008985 -0.003781
15.16103 7.16153 2.30933 0.003125 -0.000052 -0.006693
9.62182 2.35795 2.31669 -0.000587 0.006007 -0.011176
13.77496 9.56269 2.32348 0.005829 0.001466 -0.008983
6.84816 2.36186 2.32193 0.004339 0.005824 -0.010732
16.54987 9.56234 2.32558 0.003700 0.003162 -0.011922
5.46934 3.16188 4.58723 0.007247 0.012586 -0.000161
4.07254 5.55798 4.55241 0.012282 0.008444 0.006364
2.69499 3.15842 4.58466 0.026981 0.014454 0.019312
12.38908 5.55428 4.57054 0.005956 0.008171 -0.012728
6.84652 0.75856 4.58675 0.007092 0.010437 -0.008564
11.00558 7.96122 4.58038 0.004609 0.012551 -0.018898
4.07814 0.76387 4.58489 0.002978 0.004250 -0.009224
13.77812 7.96648 4.57327 0.003609 -0.001805 -0.006033
9.62945 5.55838 4.55717 -0.001521 0.010387 -0.028757
8.24451 3.15342 4.56094 -0.025529 0.020236 -0.006252
6.85443 5.56476 4.54091 0.008313 -0.012704 -0.001632
11.01701 3.14592 4.57001 -0.004030 0.019313 -0.020210
8.23352 7.98299 4.55150 0.004606 -0.001175 -0.017645
1.30801 0.76326 4.58585 0.004551 0.004502 -0.018997
5.46289 7.96756 4.56885 0.002961 0.002552 -0.028707
9.62307 0.75806 4.58578 -0.003363 0.011785 -0.017521
6.84675 3.95382 6.82936 0.030630 0.051170 0.107083
5.45662 1.54663 6.89150 0.017573 0.023227 -0.008630
4.05282 3.96336 6.86684 0.049346 0.040168 0.044283
8.23605 1.55110 6.87894 0.009039 0.022759 -0.011831
5.46478 6.37678 6.81462 0.017133 0.025036 -0.031391
15.15986 8.76182 6.88750 0.010634 0.005248 -0.016915
13.76284 6.36903 6.84541 0.011778 0.010225 0.009088
12.39017 8.76019 6.88759 0.005475 0.013938 -0.013926
2.68623 1.55414 6.89216 0.010481 0.008144 -0.014849
12.38756 3.95667 6.88088 0.003160 0.013525 -0.024961
11.00620 1.55352 6.89192 0.000940 0.015561 -0.029354
9.64709 3.95523 6.83812 -0.004887 0.013991 -0.057136
9.62340 8.76828 6.88186 -0.005631 -0.006605 -0.030622
8.26035 6.39488 6.80444 -0.013269 -0.041601 0.078443
6.85182 8.76778 6.88041 0.006284 -0.006730 -0.033657
11.01026 6.36277 6.87991 -0.001796 0.005047 -0.039423
8.22221 3.85192 9.29214 0.893224 -0.425825 -0.255715
8.10242 5.38806 8.80263 -0.588306 -1.261269 0.570041
5.57311 4.80541 9.48184 -0.464611 0.324052 -0.100491
4.66942 6.09121 9.43790 -0.036407 -0.596329 -0.052971
7.61415 4.59315 9.25890 -1.040431 1.978850 -1.985351
4.63200 5.10477 9.35665 0.487031 0.193978 0.248117
8.78976 3.72103 11.06043 -1.979378 0.337695 2.205834
6.52296 5.00460 11.59570 1.222133 -0.686092 0.241438
7.48058 3.90470 11.80466 1.243360 -0.210969 -0.333948
-----------------------------------------------------------------------------------
total drift: -0.000450 0.000327 0.005667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3129212581 eV
energy without entropy= -454.3122348000 energy(sigma->0) = -454.31269244
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.197 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.198 7.839
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.206 7.788
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.206 7.781
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.201 7.793
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.214 7.809
61 0.377 0.217 7.200 7.793
62 0.384 0.225 7.218 7.827
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.195 0.696 0.385 2.276
66 1.099 0.592 0.304 1.995
67 1.145 0.625 0.336 2.105
68 1.160 0.607 0.337 2.104
69 0.148 0.640 0.000 0.788
70 0.148 0.635 0.000 0.784
71 0.156 0.616 0.000 0.772
72 0.156 0.617 0.000 0.774
73 0.527 0.681 0.096 1.304
--------------------------------------------------
tot 29.43 21.34 462.32 513.08
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): 7069.032
User time (sec): 5759.242
System time (sec): 1309.790
Elapsed time (sec): 7084.320
Maximum memory used (kb): 221104.
Average memory used (kb): N/A
Minor page faults: 230899
Major page faults: 6
Voluntary context switches: 3778