./iterations/neb0_image02_iter63_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.23 19:33:45
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 11 2.77 3 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 0.000- 1 2.77 2 2.77 7 2.77 4 2.77 14 2.78 12 2.78 26 2.79 25 2.79
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 2 2.77 3 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 10 2.77 16 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 7 2.77 8 2.77 13 2.77 29 2.79 32 2.79
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 2.78 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 2.79
22 2.82
9 0.911 0.913 0.001- 13 2.77 11 2.77 12 2.77 6 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 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 10 2.77 4 2.77 16 2.77 3 2.78 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 30 2.80
31 2.80
14 0.411 0.413 0.000- 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 16 2.77 14 2.77 13 2.77 11 2.77 21 2.80 31 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- 19 2.77 40 2.77 21 2.77 28 2.77 36 2.77 18 2.77 30 2.77 38 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 2.77 20 2.77 17 2.77 24 2.77 44 2.77 25 2.77 29 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.78 38 2.78 26 2.78 18 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.79 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.78 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 20 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.78 32 2.78 26 2.78 39 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.76 46 2.77 22 2.77 18 2.77 35 2.77 32 2.78
29 2.78 8 2.79 5 2.80 6 2.80
25 0.495 0.496 0.079- 43 2.74 42 2.77 41 2.77 31 2.77 29 2.77 27 2.77 18 2.77 19 2.78
26 2.78 7 2.78 14 2.79 3 2.79
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 28 2.77 27 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 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.78
16 2.79 14 2.79 33 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 30 2.77 26 2.77 40 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.80
29 0.745 0.246 0.080- 42 2.75 32 2.77 44 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 17 2.77 31 2.77 29 2.77 28 2.77 37 2.77 48 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.78
33 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 23 2.78 28 2.78
46 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 43 2.77 39 2.78
31 2.78 27 2.79 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.76 53 2.77 36 2.77 33 2.77 40 2.78
43 2.79 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 39 2.76 34 2.76 22 2.76 44 2.76 46 2.77 36 2.77 33 2.77 24 2.77
51 2.78 20 2.79 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.77 20 2.77 34 2.77 17 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- 39 2.77 40 2.77 38 2.77 33 2.77 21 2.77 30 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.81
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.78
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.75 22 2.76 35 2.76 37 2.77 46 2.77 38 2.77 21 2.78 33 2.78
23 2.78 61 2.79 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 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 62 2.76 19 2.76 36 2.76 38 2.77 25 2.77 60 2.77 43 2.77
42 2.78 44 2.79 45 2.80 64 2.83
42 0.580 0.329 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 33 2.77 37 2.77 44 2.78 41 2.78
49 2.78 60 2.79 43 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 47 2.78
34 2.79 42 2.79 62 2.79 49 2.80
44 0.831 0.328 0.157- 24 2.75 46 2.75 60 2.75 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77
42 2.78 41 2.79 58 2.81 59 2.82
45 0.327 0.832 0.156- 23 2.74 62 2.75 46 2.75 39 2.75 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 24 2.77 39 2.77 48 2.77 32 2.78
23 2.78 63 2.79 57 2.80 59 2.80
47 0.077 0.831 0.157- 32 2.74 53 2.74 48 2.76 46 2.77 28 2.77 45 2.77 26 2.77 40 2.77
43 2.78 34 2.79 63 2.82 54 2.83
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 30 2.77 46 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.81
49 0.411 0.412 0.235- 66 2.71 33 2.72 42 2.78 50 2.78 52 2.78 51 2.79 43 2.80 53 2.80
60 2.82 62 2.84
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.78 39 2.80 51 2.81 37 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.80 50 2.81 33 2.81
34 2.82
52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.78 37 2.79 48 2.79 60 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.76 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.80
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.83
55 0.910 0.664 0.236- 64 2.75 56 2.76 51 2.76 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.913 0.237- 55 2.76 50 2.76 64 2.76 52 2.76 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.163 0.237- 63 2.76 61 2.76 50 2.77 59 2.77 58 2.77 51 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.413 0.237- 60 2.73 51 2.75 57 2.77 64 2.77 59 2.77 55 2.78 35 2.80 36 2.81
44 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 44 2.75 59 2.76 64 2.76 41 2.77 42 2.79 52 2.80 49 2.82
62 2.82
61 0.411 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.77 63 2.77 64 2.78 39 2.79 38 2.80
45 2.83
62 0.412 0.668 0.234- 66 2.34 61 2.73 45 2.75 64 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 57 2.76 53 2.76 62 2.76 59 2.76 61 2.77 54 2.78 46 2.79 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.76 56 2.76 58 2.77 61 2.78 38 2.80 36 2.81
41 2.83
65 0.543 0.401 0.319- 69 0.99 66 1.55
66 0.446 0.555 0.304- 69 0.99 65 1.55 62 2.34 49 2.71
67 0.253 0.497 0.324- 70 0.98 68 1.54
68 0.105 0.625 0.322- 70 0.98 67 1.54 53 2.73
69 0.444 0.468 0.311- 65 0.99 66 0.99
70 0.154 0.523 0.325- 67 0.98 68 0.98
71 0.589 0.401 0.388-
72 0.335 0.530 0.405-
73 0.468 0.401 0.408-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661062000 0.663217720 0.000608660
0.411251550 0.913110300 0.000393010
0.411271500 0.663218540 0.000490390
0.160957780 0.913314320 0.000548850
0.911179190 0.413014790 0.000704720
0.911503640 0.162853130 0.000939530
0.661393530 0.412954010 0.000625000
0.161426940 0.163261470 0.000882940
0.910963460 0.913114450 0.000649360
0.910789610 0.663174070 0.000449770
0.661144040 0.912926470 0.000602770
0.160894050 0.663201600 0.000270010
0.661363070 0.162577300 0.000793850
0.411403140 0.412774950 0.000456210
0.411232600 0.162946060 0.001011290
0.161260150 0.412798270 0.000775640
0.744713890 0.746088670 0.079730320
0.745286700 0.495907610 0.079561840
0.494926070 0.746407700 0.079484700
0.994847700 0.496089720 0.079557770
0.495038880 0.995951330 0.079852110
0.245596400 0.246712970 0.080455890
0.244860970 0.996998570 0.079454020
0.995789960 0.246313420 0.079981980
0.495236100 0.495777050 0.079178740
0.244528560 0.746360360 0.078988560
0.245078530 0.495856690 0.079258360
0.994528950 0.746029130 0.079294760
0.745138480 0.245768660 0.079635730
0.744522640 0.996106990 0.079906390
0.494750700 0.246189160 0.079928050
0.994702120 0.996454250 0.079833050
0.328805730 0.329995230 0.158247220
0.077890570 0.579264410 0.156659160
0.079065260 0.329368260 0.158076930
0.828455710 0.578700750 0.157379460
0.577979510 0.079156740 0.157890430
0.578186540 0.829400450 0.157668610
0.328212420 0.079904410 0.157885900
0.827975610 0.830043940 0.157333780
0.579352390 0.579251380 0.156718690
0.579683890 0.328509400 0.156776160
0.328618140 0.580306150 0.155938910
0.830592150 0.327651470 0.157129160
0.326721570 0.832195160 0.156436980
0.078409460 0.080128330 0.157845810
0.077457490 0.831049710 0.156748230
0.828526180 0.079398430 0.157757660
0.411074870 0.412496560 0.234566400
0.411575390 0.161370940 0.237327680
0.158377930 0.414310710 0.236869810
0.662240310 0.161743600 0.236537440
0.160276670 0.666065620 0.233794270
0.911127400 0.913155920 0.236960400
0.909809710 0.664086940 0.235682640
0.661523880 0.912763800 0.237096260
0.161456820 0.162519400 0.237400540
0.911567730 0.412565810 0.236943510
0.912083610 0.162170700 0.237197970
0.665362220 0.412389920 0.234629120
0.411444940 0.914010150 0.236917020
0.412146650 0.667774650 0.233784460
0.161355870 0.913992490 0.236706120
0.662018380 0.663228940 0.236860110
0.542956610 0.400537940 0.318613330
0.445636180 0.554695820 0.304474000
0.252875860 0.497032420 0.324257340
0.105196310 0.624796080 0.322159190
0.444390640 0.467577600 0.311436530
0.154471540 0.523102710 0.324583160
0.588674790 0.400987670 0.387522880
0.335462990 0.529911950 0.404975260
0.468481300 0.401237170 0.407688560
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
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)
0.66106200 0.66321772 0.00060866
0.41125155 0.91311030 0.00039301
0.41127150 0.66321854 0.00049039
0.16095778 0.91331432 0.00054885
0.91117919 0.41301479 0.00070472
0.91150364 0.16285313 0.00093953
0.66139353 0.41295401 0.00062500
0.16142694 0.16326147 0.00088294
0.91096346 0.91311445 0.00064936
0.91078961 0.66317407 0.00044977
0.66114404 0.91292647 0.00060277
0.16089405 0.66320160 0.00027001
0.66136307 0.16257730 0.00079385
0.41140314 0.41277495 0.00045621
0.41123260 0.16294606 0.00101129
0.16126015 0.41279827 0.00077564
0.74471389 0.74608867 0.07973032
0.74528670 0.49590761 0.07956184
0.49492607 0.74640770 0.07948470
0.99484770 0.49608972 0.07955777
0.49503888 0.99595133 0.07985211
0.24559640 0.24671297 0.08045589
0.24486097 0.99699857 0.07945402
0.99578996 0.24631342 0.07998198
0.49523610 0.49577705 0.07917874
0.24452856 0.74636036 0.07898856
0.24507853 0.49585669 0.07925836
0.99452895 0.74602913 0.07929476
0.74513848 0.24576866 0.07963573
0.74452264 0.99610699 0.07990639
0.49475070 0.24618916 0.07992805
0.99470212 0.99645425 0.07983305
0.32880573 0.32999523 0.15824722
0.07789057 0.57926441 0.15665916
0.07906526 0.32936826 0.15807693
0.82845571 0.57870075 0.15737946
0.57797951 0.07915674 0.15789043
0.57818654 0.82940045 0.15766861
0.32821242 0.07990441 0.15788590
0.82797561 0.83004394 0.15733378
0.57935239 0.57925138 0.15671869
0.57968389 0.32850940 0.15677616
0.32861814 0.58030615 0.15593891
0.83059215 0.32765147 0.15712916
0.32672157 0.83219516 0.15643698
0.07840946 0.08012833 0.15784581
0.07745749 0.83104971 0.15674823
0.82852618 0.07939843 0.15775766
0.41107487 0.41249656 0.23456640
0.41157539 0.16137094 0.23732768
0.15837793 0.41431071 0.23686981
0.66224031 0.16174360 0.23653744
0.16027667 0.66606562 0.23379427
0.91112740 0.91315592 0.23696040
0.90980971 0.66408694 0.23568264
0.66152388 0.91276380 0.23709626
0.16145682 0.16251940 0.23740054
0.91156773 0.41256581 0.23694351
0.91208361 0.16217070 0.23719797
0.66536222 0.41238992 0.23462912
0.41144494 0.91401015 0.23691702
0.41214665 0.66777465 0.23378446
0.16135587 0.91399249 0.23670612
0.66201838 0.66322894 0.23686011
0.54295661 0.40053794 0.31861333
0.44563618 0.55469582 0.30447400
0.25287586 0.49703242 0.32425734
0.10519631 0.62479608 0.32215919
0.44439064 0.46757760 0.31143653
0.15447154 0.52310271 0.32458316
0.58867479 0.40098767 0.38752288
0.33546299 0.52991195 0.40497526
0.46848130 0.40123717 0.40768856
position of ions in cartesian coordinates (Angst):
11.00564167 6.36790919 0.01768304
9.62128525 8.76726193 0.01141789
8.23624410 6.36791706 0.01424701
6.84743440 8.76922083 0.01594542
12.39167848 3.96557661 0.02047382
11.00851713 1.56364028 0.02729561
9.62199310 3.96499302 0.01815776
2.69475592 1.56756097 0.02565154
15.16156386 8.76730178 0.01886547
13.77410456 6.36749008 0.01306690
12.39079906 8.76549688 0.01751192
5.46024063 6.36775441 0.00784444
8.23370477 1.56099189 0.02306326
6.84938222 3.96327377 0.01325400
5.46257765 1.56453255 0.02938041
4.07620136 3.96349768 0.02253421
12.39247267 7.16359764 2.31635806
11.01195731 4.76147505 2.31146331
9.62486879 7.16666082 2.30922221
13.77982449 4.76322358 2.31134507
11.00945199 9.56266311 2.31989635
4.09054341 2.36882360 2.33743762
8.24156002 9.57271822 2.30833088
12.40564896 2.36498731 2.32366939
8.23894774 4.76022147 2.30033333
6.84847440 7.16620628 2.29480814
5.46591744 4.76098614 2.30264649
15.16181702 7.16302597 2.30370399
9.62368140 2.35975677 2.31360999
13.77631620 9.56415768 2.32147332
6.84998832 2.36379422 2.32210259
16.55195591 9.56749191 2.31934262
5.47474786 3.16846127 4.59746335
4.07468784 5.56182841 4.55132637
2.70242485 3.16244139 4.59251601
12.39300333 5.55641641 4.57225283
6.84680199 0.76002633 4.58709774
11.00803535 7.96351874 4.58065333
4.08180409 0.76720511 4.58696613
13.78098876 7.96969724 4.57092571
9.63427230 5.56170330 4.55305586
8.24797213 3.15419501 4.55472551
6.86025399 5.57183072 4.53040137
11.02501084 3.14595757 4.56498101
8.23556089 7.99035225 4.54487151
1.31350513 0.76935509 4.58580142
5.46564540 7.97935417 4.55391407
9.62592748 0.76234693 4.58324045
6.84419948 3.96060080 6.81471957
5.45764653 1.54940898 6.89494141
4.05263061 3.97801943 6.88163918
8.23880907 1.55298709 6.87198303
5.46927235 6.39525340 6.79228733
15.16361133 8.76769995 6.88427104
13.76830095 6.37625503 6.84714903
12.39410855 8.76393500 6.88821810
2.69097357 1.56043596 6.89705817
12.39349729 3.96126571 6.88378034
11.01116418 1.55708791 6.89117302
9.66286656 3.95957689 6.81654173
9.62841761 8.77590187 6.88301074
8.27120337 6.41166272 6.79200232
6.85560739 8.77573231 6.87688359
11.01630716 6.36801692 6.88135737
8.24006704 3.84577967 9.25648556
8.01565164 5.32593220 8.84570392
5.55888325 4.77227495 9.42045766
4.62982634 5.99900240 9.35950134
7.51890702 4.48946342 9.04798221
4.61240380 5.02258979 9.42992351
8.74943295 3.85009777 11.25847416
6.65678445 5.08796896 11.76550788
7.41824293 3.85249336 11.84433579
--------------------------------------------------------------------------------------------------------
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 4634 (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 : 8984
total energy-change (2. order) : 0.4223359E+04 (-0.2538342E+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 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.659570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742257
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402938.32396396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61258869
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00392911
eigenvalues EBANDS = 2466.84240072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.35872056 eV
energy without entropy = 4223.36264967 energy(sigma->0) = 4223.36003026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4328130E+04 (-0.3924605E+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 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.659570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742257
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402938.32396396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61258869
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00050677
eigenvalues EBANDS = -1861.29174794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.77099222 eV
energy without entropy = -104.77149899 energy(sigma->0) = -104.77116114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3225455E+03 (-0.3012399E+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 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.659570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742257
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402938.32396396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61258869
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01217666
eigenvalues EBANDS = -2183.84896466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.31653905 eV
energy without entropy = -427.32871571 energy(sigma->0) = -427.32059794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8491687E+01 (-0.8394575E+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 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.659570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742257
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402938.32396396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61258869
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01348611
eigenvalues EBANDS = -2192.34196120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80822613 eV
energy without entropy = -435.82171225 energy(sigma->0) = -435.81272151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2928535E+00 (-0.2920625E+00)
number of electron 674.0000009 magnetization 69.8746369
augmentation part 188.3442453 magnetization 53.6024151
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.659570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99464E+01 rms(broyden)= 0.99460E+01
rms(prec ) = 0.10022E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742257
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402938.32396396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61258869
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01356284
eigenvalues EBANDS = -2192.63489147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.10107968 eV
energy without entropy = -436.11464252 energy(sigma->0) = -436.10560063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4744618E+02 (-0.1116978E+02)
number of electron 674.0000010 magnetization 67.1496804
augmentation part 199.2939107 magnetization 50.3249478
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.818256 electrons x Angstroem
Tr[quadrupol] -14383.157694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019587 eV
added-field ion interaction 9.310556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72787E+01 rms(broyden)= 0.72781E+01
rms(prec ) = 0.77951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.94323971
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402094.69256881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05956363
PAW double counting = 52070.98550389 -50362.97995234
entropy T*S EENTRO = 0.01356783
eigenvalues EBANDS = -2912.70653175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65489989 eV
energy without entropy = -388.66846773 energy(sigma->0) = -388.65942251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.4056117E+03 (-0.4317334E+02)
number of electron 674.0000009 magnetization 65.6295443
augmentation part 181.6910979 magnetization 46.1045339
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.321646 electrons x Angstroem
Tr[quadrupol] -14390.512154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.169118 eV
added-field ion interaction -317.128451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14803E+02 rms(broyden)= 0.14803E+02
rms(prec ) = 0.19947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
1.0638 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1035.35470158
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402893.62300671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.86787307
PAW double counting = 55996.04690176 -54321.08719204
entropy T*S EENTRO = -0.02095175
eigenvalues EBANDS = -2150.52724598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794.26664213 eV
energy without entropy = -794.24569038 energy(sigma->0) = -794.25965822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) : 0.2951286E+03 (-0.1158719E+02)
number of electron 674.0000010 magnetization 62.8182905
augmentation part 195.9327777 magnetization 50.6779344
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.514430 electrons x Angstroem
Tr[quadrupol] -14398.306655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.184960 eV
added-field ion interaction 111.133427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91486E+01 rms(broyden)= 0.91483E+01
rms(prec ) = 0.10307E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.3964 0.3253 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1464.60073777
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402621.05608674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.73030975
PAW double counting = 57951.89627820 -56301.52651302
entropy T*S EENTRO = -0.01633866
eigenvalues EBANDS = -2532.48866961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.13800437 eV
energy without entropy = -499.12166572 energy(sigma->0) = -499.13255815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.8100585E+02 (-0.6568859E+01)
number of electron 674.0000010 magnetization 60.3687635
augmentation part 200.6860671 magnetization 48.9228857
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.154905 electrons x Angstroem
Tr[quadrupol] -14375.156810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction -5.460013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56905E+01 rms(broyden)= 0.56903E+01
rms(prec ) = 0.75152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.6784 0.6477 0.3812 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19155603
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -401991.07272581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44674591
PAW double counting = 60711.03182437 -59090.45264562
entropy T*S EENTRO = -0.01611210
eigenvalues EBANDS = -2939.98307942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.13215870 eV
energy without entropy = -418.11604660 energy(sigma->0) = -418.12678800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) : 0.1863507E+02 (-0.4200108E+01)
number of electron 674.0000010 magnetization 58.6074517
augmentation part 199.7292396 magnetization 44.3393562
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.541810 electrons x Angstroem
Tr[quadrupol] -14403.541780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.189010 eV
added-field ion interaction -89.592262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44930E+01 rms(broyden)= 0.44925E+01
rms(prec ) = 0.65592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
1.8041 0.5900 0.5900 0.3512 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.87099947
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402697.08604653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98458214
PAW double counting = 61154.70052695 -59526.52154661
entropy T*S EENTRO = -0.00984622
eigenvalues EBANDS = -2140.15803565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.49708849 eV
energy without entropy = -399.48724228 energy(sigma->0) = -399.49380642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) : 0.1090756E+02 (-0.2535734E+01)
number of electron 674.0000010 magnetization 56.8571427
augmentation part 199.2715314 magnetization 40.5191350
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.952315 electrons x Angstroem
Tr[quadrupol] -14417.707214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026531 eV
added-field ion interaction -44.932013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45196E+01 rms(broyden)= 0.45194E+01
rms(prec ) = 0.56527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.1014 0.7143 0.4383 0.4383 0.1269 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.69372611
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402962.51913756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.57054094
PAW double counting = 61580.44472677 -59953.33436933
entropy T*S EENTRO = -0.01388133
eigenvalues EBANDS = -1911.15341152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.58952798 eV
energy without entropy = -388.57564665 energy(sigma->0) = -388.58490087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9989
total energy-change (2. order) : 0.1359288E+02 (-0.7985683E+00)
number of electron 674.0000010 magnetization 55.8279904
augmentation part 200.3625663 magnetization 39.4731920
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.187047 electrons x Angstroem
Tr[quadrupol] -14410.316309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001024 eV
added-field ion interaction -8.825244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30578E+01 rms(broyden)= 0.30571E+01
rms(prec ) = 0.39136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0870 0.5717 0.5717 0.4195 0.4195 0.1261 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82600362
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402769.70143077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48904329
PAW double counting = 62301.25294494 -60683.30497528
entropy T*S EENTRO = 0.00040256
eigenvalues EBANDS = -2116.28091211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.99664580 eV
energy without entropy = -374.99704836 energy(sigma->0) = -374.99677999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.5561445E+00 (-0.3577907E+00)
number of electron 674.0000010 magnetization 55.1897243
augmentation part 200.8124569 magnetization 39.5623516
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.110861 electrons x Angstroem
Tr[quadrupol] -14404.535199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 4.238314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24250E+01 rms(broyden)= 0.24250E+01
rms(prec ) = 0.30724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.0849 0.4818 0.4818 0.5108 0.5108 0.3602 0.1263 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.89022539
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402630.75321343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30543893
PAW double counting = 62240.81658660 -60623.35440001
entropy T*S EENTRO = -0.00254655
eigenvalues EBANDS = -2265.06487021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.44050134 eV
energy without entropy = -374.43795479 energy(sigma->0) = -374.43965249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) : 0.1689197E+01 (-0.1314905E+00)
number of electron 674.0000010 magnetization 53.8998586
augmentation part 200.9402876 magnetization 38.0744528
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.184811 electrons x Angstroem
Tr[quadrupol] -14401.436449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000999 eV
added-field ion interaction 8.168313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15921E+01 rms(broyden)= 0.15921E+01
rms(prec ) = 0.19203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
2.0994 0.6717 0.6717 0.4813 0.4813 0.5114 0.1262 0.2426 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.81958440
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402564.61258144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07320331
PAW double counting = 62217.62226526 -60600.04327172
entropy T*S EENTRO = -0.01406366
eigenvalues EBANDS = -2332.31871841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.75130431 eV
energy without entropy = -372.73724065 energy(sigma->0) = -372.74661643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.3116060E+01 (-0.1316234E+00)
number of electron 674.0000010 magnetization 52.1455275
augmentation part 201.0536432 magnetization 36.6366985
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.326529 electrons x Angstroem
Tr[quadrupol] -14395.964533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003119 eV
added-field ion interaction 10.535057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11624E+01
rms(prec ) = 0.12001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
2.0945 0.8817 0.8817 0.5394 0.5394 0.3882 0.1262 0.3127 0.2567 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.18420838
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402460.26087790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85048296
PAW double counting = 62241.76287816 -60624.36347941
entropy T*S EENTRO = -0.01222125
eigenvalues EBANDS = -2438.75063309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86736421 eV
energy without entropy = -375.85514296 energy(sigma->0) = -375.86329046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.4883320E+01 (-0.1009636E+00)
number of electron 674.0000010 magnetization 49.0333608
augmentation part 201.1077424 magnetization 33.5350651
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.497147 electrons x Angstroem
Tr[quadrupol] -14393.019862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007230 eV
added-field ion interaction 30.872809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11409E+01 rms(broyden)= 0.11409E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
2.0103 1.1382 1.1382 0.6323 0.6323 0.4051 0.4051 0.1262 0.3085 0.2561
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.51784964
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402391.67238675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.60239805
PAW double counting = 62230.68760080 -60612.56763159
entropy T*S EENTRO = -0.00684197
eigenvalues EBANDS = -2530.03395067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75068454 eV
energy without entropy = -380.74384257 energy(sigma->0) = -380.74840388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.6869251E+01 (-0.2272991E+00)
number of electron 674.0000010 magnetization 46.4663351
augmentation part 200.7709036 magnetization 31.9557520
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.697864 electrons x Angstroem
Tr[quadrupol] -14392.175426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014248 eV
added-field ion interaction 49.583758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10596E+01 rms(broyden)= 0.10596E+01
rms(prec ) = 0.11623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6657
1.7469 1.7469 0.9705 0.6685 0.6685 0.6125 0.3819 0.3819 0.1262 0.2620
0.2347 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.22178165
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402378.85047430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.63356686
PAW double counting = 62153.35777632 -60532.61502152
entropy T*S EENTRO = -0.00037638
eigenvalues EBANDS = -2567.08946612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61993555 eV
energy without entropy = -387.61955917 energy(sigma->0) = -387.61981009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.3536867E+01 (-0.1164079E+00)
number of electron 674.0000010 magnetization 44.6643154
augmentation part 200.5761861 magnetization 30.5323820
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.823506 electrons x Angstroem
Tr[quadrupol] -14392.088779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019840 eV
added-field ion interaction 63.424777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70675E+00 rms(broyden)= 0.70673E+00
rms(prec ) = 0.74092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
1.9348 1.9348 0.8200 0.8200 0.6582 0.6582 0.4040 0.4040 0.1262 0.3267
0.2435 0.2435 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.05720850
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402378.57916573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.36807043
PAW double counting = 62117.59207207 -60495.48757746
entropy T*S EENTRO = -0.00802834
eigenvalues EBANDS = -2583.82166024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.15680283 eV
energy without entropy = -391.14877449 energy(sigma->0) = -391.15412671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.2857613E+01 (-0.4179131E-01)
number of electron 674.0000010 magnetization 42.4748981
augmentation part 200.5518585 magnetization 28.8541310
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.851803 electrons x Angstroem
Tr[quadrupol] -14391.183471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021226 eV
added-field ion interaction 63.062743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71231E+00 rms(broyden)= 0.71231E+00
rms(prec ) = 0.79207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
2.0637 2.0637 0.7034 0.7034 0.7874 0.7874 0.4589 0.4589 0.4676 0.1262
0.2978 0.2553 0.2247 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.69378750
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402367.06944726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.24400156
PAW double counting = 62125.24173366 -60503.19563150
entropy T*S EENTRO = -0.01098623
eigenvalues EBANDS = -2595.64015128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.01441561 eV
energy without entropy = -394.00342938 energy(sigma->0) = -394.01075353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.2748019E+01 (-0.6027867E-01)
number of electron 674.0000010 magnetization 38.8936794
augmentation part 200.5218363 magnetization 26.0517799
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.834137 electrons x Angstroem
Tr[quadrupol] -14390.710688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020355 eV
added-field ion interaction 59.266086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78387E+00 rms(broyden)= 0.78386E+00
rms(prec ) = 0.92216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.2862 2.2862 1.0391 1.0391 0.6514 0.6514 0.6937 0.4113 0.4113 0.1262
0.3435 0.2647 0.1874 0.2401 0.2191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.89800191
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402365.03837552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.35580999
PAW double counting = 62118.24880569 -60496.24286703
entropy T*S EENTRO = -0.01211120
eigenvalues EBANDS = -2594.69397639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.76243461 eV
energy without entropy = -396.75032342 energy(sigma->0) = -396.75839755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12105
total energy-change (2. order) :-0.3320806E+01 (-0.1214538E+00)
number of electron 674.0000010 magnetization 34.8622071
augmentation part 200.4498367 magnetization 23.2568322
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.768886 electrons x Angstroem
Tr[quadrupol] -14390.941121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017295 eV
added-field ion interaction 47.747746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75946E+00 rms(broyden)= 0.75945E+00
rms(prec ) = 0.90941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
2.5467 2.5467 1.1983 1.1983 0.6376 0.6376 0.6838 0.4920 0.4047 0.4047
0.1262 0.3167 0.2428 0.2428 0.1873 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.38272216
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402384.06828868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.04892441
PAW double counting = 62070.76063386 -60448.41566568
entropy T*S EENTRO = -0.01586544
eigenvalues EBANDS = -2565.49797869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.08324012 eV
energy without entropy = -400.06737468 energy(sigma->0) = -400.07795164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12359
total energy-change (2. order) :-0.3198818E+01 (-0.1322828E+00)
number of electron 674.0000010 magnetization 28.5954625
augmentation part 200.2815455 magnetization 18.4585250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.622249 electrons x Angstroem
Tr[quadrupol] -14392.142006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011327 eV
added-field ion interaction 27.502315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61020E+00 rms(broyden)= 0.61018E+00
rms(prec ) = 0.71985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
4.2794 2.3468 1.3580 1.3580 0.6512 0.6512 0.7125 0.7125 0.4140 0.4140
0.3804 0.1262 0.2928 0.2537 0.2309 0.1876 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.14325885
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402425.58704476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.66507280
PAW double counting = 61989.87239669 -60366.85092052
entropy T*S EENTRO = -0.01658590
eigenvalues EBANDS = -2505.23051352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.28205842 eV
energy without entropy = -403.26547252 energy(sigma->0) = -403.27652979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13206
total energy-change (2. order) :-0.4583159E+01 (-0.2276923E+00)
number of electron 674.0000010 magnetization 25.2457217
augmentation part 200.0432997 magnetization 17.5714129
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.287597 electrons x Angstroem
Tr[quadrupol] -14395.385798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002420 eV
added-field ion interaction 11.853202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63518E+00 rms(broyden)= 0.63516E+00
rms(prec ) = 0.74910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
5.0091 2.3789 1.4039 1.4039 0.6580 0.6580 0.7019 0.7019 0.4121 0.4121
0.4297 0.1262 0.2938 0.2661 0.2310 0.2310 0.1874 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.50305351
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402494.34861591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14411856
PAW double counting = 61862.48404132 -60238.76763943
entropy T*S EENTRO = -0.02265318
eigenvalues EBANDS = -2422.57980056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86521773 eV
energy without entropy = -407.84256456 energy(sigma->0) = -407.85766668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11857
total energy-change (2. order) :-0.1941018E+01 (-0.6237842E-01)
number of electron 674.0000010 magnetization 24.1307551
augmentation part 199.9321590 magnetization 17.9222464
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.106908 electrons x Angstroem
Tr[quadrupol] -14397.808974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction 8.552788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57718E+00 rms(broyden)= 0.57717E+00
rms(prec ) = 0.67154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
5.0564 2.3908 1.4102 1.4102 0.6592 0.6592 0.6946 0.6946 0.4114 0.4114
0.4324 0.1262 0.2896 0.2678 0.2265 0.2265 0.1873 0.2023 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.20472412
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402536.04180172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51636286
PAW double counting = 61788.45011635 -60164.45123930
entropy T*S EENTRO = -0.02262512
eigenvalues EBANDS = -2378.18405112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80623599 eV
energy without entropy = -409.78361087 energy(sigma->0) = -409.79869429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) :-0.6838034E+00 (-0.9359845E-02)
number of electron 674.0000010 magnetization 23.8976368
augmentation part 199.9046091 magnetization 18.2140250
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.054647 electrons x Angstroem
Tr[quadrupol] -14398.635735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 5.513123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54599E+00 rms(broyden)= 0.54599E+00
rms(prec ) = 0.62408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
5.0368 2.3830 1.4042 1.4042 0.6590 0.6590 0.6981 0.6981 0.4119 0.4119
0.4475 0.2338 0.1262 0.2838 0.2838 0.2339 0.2339 0.2049 0.1868 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.16530653
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402551.62459656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91253401
PAW double counting = 61762.25791070 -60138.19516682
entropy T*S EENTRO = -0.02313467
eigenvalues EBANDS = -2359.70517049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49003935 eV
energy without entropy = -410.46690468 energy(sigma->0) = -410.48232779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.2087403E+00 (-0.1869820E-02)
number of electron 674.0000010 magnetization 23.4184641
augmentation part 199.9010872 magnetization 17.8555668
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.057193 electrons x Angstroem
Tr[quadrupol] -14398.742727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 6.281997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53700E+00 rms(broyden)= 0.53700E+00
rms(prec ) = 0.60840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
5.0248 2.3823 1.4015 1.4015 0.4564 0.6598 0.6598 0.6938 0.6938 0.4605
0.4117 0.4117 0.1262 0.2833 0.2833 0.2321 0.2321 0.2128 0.1850 0.1850
0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93417242
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402554.54101450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71084776
PAW double counting = 61757.34866684 -60133.28555133
entropy T*S EENTRO = -0.02324149
eigenvalues EBANDS = -2357.56493726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69877962 eV
energy without entropy = -410.67553813 energy(sigma->0) = -410.69103246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.2805276E+00 (-0.1208852E-02)
number of electron 674.0000010 magnetization 24.2430237
augmentation part 199.8958878 magnetization 18.9295525
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.039097 electrons x Angstroem
Tr[quadrupol] -14398.838060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.777902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59663E+00 rms(broyden)= 0.59663E+00
rms(prec ) = 0.70709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
4.8826 2.3395 1.4302 1.3787 1.3787 0.6585 0.6585 0.7197 0.7197 0.4127
0.4127 0.4002 0.4002 0.3936 0.1262 0.3022 0.2609 0.2352 0.2352 0.1875
0.1996 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87432411
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402557.92444317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50178874
PAW double counting = 61748.47157201 -60124.42650244
entropy T*S EENTRO = -0.01992532
eigenvalues EBANDS = -2345.17839910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97930723 eV
energy without entropy = -410.95938191 energy(sigma->0) = -410.97266546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) : 0.5805398E+00 (-0.1526226E-02)
number of electron 674.0000010 magnetization 25.9775136
augmentation part 199.9090351 magnetization 20.2377249
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.024121 electrons x Angstroem
Tr[quadrupol] -14398.346558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 2.289589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61154E+00 rms(broyden)= 0.61154E+00
rms(prec ) = 0.73487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
4.9323 3.2275 2.3354 1.3589 1.3589 0.7120 0.7120 0.6497 0.6497 0.5843
0.5843 0.5011 0.4075 0.4075 0.1262 0.2961 0.2961 0.2498 0.2498 0.2291
0.1876 0.1984 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94184320
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402549.41629622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07807037
PAW double counting = 61767.75489211 -60143.77331438
entropy T*S EENTRO = -0.02065905
eigenvalues EBANDS = -2358.68558140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39876744 eV
energy without entropy = -410.37810839 energy(sigma->0) = -410.39188109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12970
total energy-change (2. order) : 0.5726601E+00 (-0.6151735E-02)
number of electron 674.0000010 magnetization 28.2091559
augmentation part 199.9325801 magnetization 21.5595266
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.070442 electrons x Angstroem
Tr[quadrupol] -14397.383909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 7.526982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70079E+00 rms(broyden)= 0.70079E+00
rms(prec ) = 0.88382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
5.1364 4.7849 2.3595 1.3650 1.3650 0.8371 0.8371 0.6409 0.6409 0.6528
0.5159 0.5159 0.4041 0.4041 0.1262 0.3067 0.3067 0.2824 0.2564 0.2312
0.2312 0.1876 0.1984 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.17910799
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402535.59362562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77729009
PAW double counting = 61791.06365364 -60167.15669542
entropy T*S EENTRO = -0.01994516
eigenvalues EBANDS = -2377.79817081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82610734 eV
energy without entropy = -409.80616218 energy(sigma->0) = -409.81945895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13321
total energy-change (2. order) : 0.9153298E+00 (-0.6164597E-02)
number of electron 674.0000010 magnetization 30.9392987
augmentation part 199.9452898 magnetization 23.0916406
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.102470 electrons x Angstroem
Tr[quadrupol] -14396.545417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 11.560840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73933E+00 rms(broyden)= 0.73933E+00
rms(prec ) = 0.95366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
7.2004 5.3562 2.3735 1.3976 1.3976 0.9366 0.9366 0.6442 0.6442 0.6233
0.6233 0.4789 0.4789 0.4047 0.4047 0.3199 0.3199 0.1262 0.2474 0.2474
0.2309 0.1988 0.1875 0.1811 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.21280360
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402527.05626098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87828739
PAW double counting = 61807.96681121 -60184.06884303
entropy T*S EENTRO = -0.02254045
eigenvalues EBANDS = -2390.54331326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91077757 eV
energy without entropy = -408.88823711 energy(sigma->0) = -408.90326408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13622
total energy-change (2. order) : 0.6620745E+00 (-0.6344936E-02)
number of electron 674.0000010 magnetization 30.2727713
augmentation part 199.9421826 magnetization 21.2186049
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.158898 electrons x Angstroem
Tr[quadrupol] -14396.099756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000739 eV
added-field ion interaction 18.401186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70437E+00 rms(broyden)= 0.70437E+00
rms(prec ) = 0.89348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
6.9483 5.3849 2.3710 1.3958 1.3958 0.9336 0.9336 0.6437 0.6437 0.6041
0.6041 0.4929 0.4929 0.4044 0.4044 0.3190 0.3190 0.1262 0.2474 0.2474
0.2308 0.1988 0.1875 0.1814 0.1644 0.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.05271830
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402522.69621150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.67908625
PAW double counting = 61834.24450393 -60210.41173440
entropy T*S EENTRO = -0.01270875
eigenvalues EBANDS = -2401.82663481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24870304 eV
energy without entropy = -408.23599429 energy(sigma->0) = -408.24446679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) :-0.4174462E+00 (-0.3918056E-03)
number of electron 674.0000010 magnetization 18.4632730
augmentation part 199.9377558 magnetization 9.6691218
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.150788 electrons x Angstroem
Tr[quadrupol] -14396.325730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000665 eV
added-field ion interaction 17.911856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70319E+00 rms(broyden)= 0.70319E+00
rms(prec ) = 0.89336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
7.4008 3.1685 3.1685 2.2605 1.4399 1.4399 1.0213 1.0213 0.6457 0.6457
0.6658 0.6658 0.5067 0.5067 0.4016 0.4016 0.1262 0.3160 0.3160 0.2714
0.2466 0.2466 0.2303 0.1985 0.1876 0.1645 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.56346156
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402525.00980712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23464369
PAW double counting = 61826.65133680 -60202.78212732
entropy T*S EENTRO = -0.01423266
eigenvalues EBANDS = -2399.03170210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.66614921 eV
energy without entropy = -408.65191655 energy(sigma->0) = -408.66140499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17544
total energy-change (2. order) :-0.2926278E+01 (-0.1087805E+00)
number of electron 674.0000010 magnetization 16.2435548
augmentation part 199.1020830 magnetization 12.6112379
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.345999 electrons x Angstroem
Tr[quadrupol] -14400.234455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003502 eV
added-field ion interaction -22.518816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12318E+01 rms(broyden)= 0.12303E+01
rms(prec ) = 0.16007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
7.6553 3.5185 3.5185 2.3326 1.3964 1.3964 1.0400 1.0400 0.6455 0.6455
0.6677 0.6677 0.5073 0.5073 0.4022 0.4022 0.3145 0.3145 0.1262 0.2797
0.2458 0.2458 0.2299 0.1984 0.1876 0.1796 0.1648 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.12995291
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402592.13319534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89536377
PAW double counting = 61707.58207130 -60083.75019110
entropy T*S EENTRO = 0.00642947
eigenvalues EBANDS = -2292.04513602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59242707 eV
energy without entropy = -411.59885654 energy(sigma->0) = -411.59457023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15783
total energy-change (2. order) : 0.1312723E+01 (-0.1471451E-01)
number of electron 674.0000010 magnetization 2.8307979
augmentation part 199.9641036 magnetization -0.5822437
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.263848 electrons x Angstroem
Tr[quadrupol] -14399.311151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002037 eV
added-field ion interaction -13.236070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88126E+00 rms(broyden)= 0.87998E+00
rms(prec ) = 0.11681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
12.2899 3.8949 3.8949 2.1993 1.4527 1.4527 0.9803 0.9803 0.6459 0.6459
0.7226 0.7226 0.4865 0.4865 0.4024 0.4024 0.3777 0.1262 0.3115 0.2876
0.2876 0.2461 0.2461 0.2306 0.1988 0.1876 0.1648 0.1749 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.41416477
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402550.09508173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04821628
PAW double counting = 61631.52721508 -60007.34810555
entropy T*S EENTRO = -0.01513272
eigenvalues EBANDS = -2343.53325780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27970373 eV
energy without entropy = -410.26457101 energy(sigma->0) = -410.27465949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17604
total energy-change (2. order) :-0.1737639E+01 (-0.7753847E-01)
number of electron 674.0000010 magnetization 3.2112242
augmentation part 199.9431287 magnetization 2.9534107
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.488941 electrons x Angstroem
Tr[quadrupol] -14404.861202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006994 eV
added-field ion interaction -17.233904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54911E+00 rms(broyden)= 0.54901E+00
rms(prec ) = 0.63921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
12.4348 3.7012 3.7012 2.1673 1.4794 1.4794 0.9389 0.9389 0.6461 0.6461
0.6890 0.6890 0.4654 0.4654 0.4119 0.4119 0.3544 0.3544 0.1262 0.3151
0.3151 0.2600 0.2474 0.2474 0.2294 0.1984 0.1876 0.1784 0.1648 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.41137311
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402613.17167039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95430482
PAW double counting = 61566.70691017 -59942.85478044
entropy T*S EENTRO = 0.00239664
eigenvalues EBANDS = -2275.78815467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01734281 eV
energy without entropy = -412.01973945 energy(sigma->0) = -412.01814169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13583
total energy-change (2. order) :-0.1292110E+01 (-0.3219563E-02)
number of electron 674.0000010 magnetization 4.4965740
augmentation part 199.7833707 magnetization 3.9814596
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.521081 electrons x Angstroem
Tr[quadrupol] -14405.888717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007943 eV
added-field ion interaction -15.257362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45281E+00 rms(broyden)= 0.45266E+00
rms(prec ) = 0.51054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
12.6208 3.6371 3.6371 2.1546 1.4965 1.4965 0.9190 0.9190 0.6455 0.6455
0.6324 0.6324 0.5264 0.5264 0.4082 0.4082 0.3425 0.3425 0.3149 0.3149
0.1262 0.2476 0.2476 0.2233 0.2233 0.2320 0.2204 0.1975 0.1875 0.1646
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.38696525
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402628.56429420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58065116
PAW double counting = 61586.35685113 -59962.70706008
entropy T*S EENTRO = 0.00147461
eigenvalues EBANDS = -2262.08631840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30945259 eV
energy without entropy = -413.31092720 energy(sigma->0) = -413.30994413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12612
total energy-change (2. order) :-0.6017604E+00 (-0.2506884E-02)
number of electron 674.0000010 magnetization 4.5270602
augmentation part 199.5443759 magnetization 3.1484869
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.508231 electrons x Angstroem
Tr[quadrupol] -14405.947996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007556 eV
added-field ion interaction -13.364745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60277E+00 rms(broyden)= 0.60199E+00
rms(prec ) = 0.68003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
12.5555 3.5798 3.5798 2.1427 1.5054 1.5054 0.9026 0.9026 0.6450 0.6450
0.6126 0.6126 0.5792 0.5451 0.4436 0.4436 0.4068 0.4068 0.0935 0.3172
0.3172 0.1262 0.2723 0.2723 0.2449 0.2449 0.2298 0.1986 0.1876 0.1644
0.1756 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27996923
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402629.07777791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99892539
PAW double counting = 61605.98432186 -59982.51007416
entropy T*S EENTRO = 0.01414660
eigenvalues EBANDS = -2263.32300192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91121297 eV
energy without entropy = -413.92535957 energy(sigma->0) = -413.91592850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) : 0.5822433E-01 (-0.4437531E-03)
number of electron 674.0000010 magnetization 4.1595882
augmentation part 199.5434093 magnetization 2.7722090
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.510026 electrons x Angstroem
Tr[quadrupol] -14406.021702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007610 eV
added-field ion interaction -11.890224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60694E+00 rms(broyden)= 0.60690E+00
rms(prec ) = 0.68384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
13.0425 3.4318 3.4318 2.1055 1.5480 1.5480 0.8958 0.8958 0.6567 0.6567
0.6370 0.6370 0.4242 0.5731 0.5731 0.5698 0.5698 0.4051 0.4051 0.3401
0.3401 0.1262 0.2881 0.2881 0.2458 0.2458 0.2300 0.1876 0.1993 0.1958
0.1781 0.1649 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.75443688
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402630.23819719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04865495
PAW double counting = 61606.42971841 -59982.96224326
entropy T*S EENTRO = 0.01541331
eigenvalues EBANDS = -2263.62304967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85298864 eV
energy without entropy = -413.86840195 energy(sigma->0) = -413.85812641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13819
total energy-change (2. order) :-0.5397265E+00 (-0.5755802E-02)
number of electron 674.0000010 magnetization 5.2551023
augmentation part 199.1499193 magnetization 4.8619327
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.620953 electrons x Angstroem
Tr[quadrupol] -14407.194215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011280 eV
added-field ion interaction -14.476261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83589E+00 rms(broyden)= 0.83486E+00
rms(prec ) = 0.10070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
13.5592 3.3728 3.3728 2.0538 1.5401 1.5401 0.8630 0.8630 0.9058 0.9058
0.4725 0.6444 0.6444 0.6244 0.6244 0.5116 0.5116 0.4564 0.4042 0.4042
0.3412 0.1262 0.2965 0.2965 0.2467 0.2467 0.2438 0.2296 0.1985 0.1876
0.1783 0.1644 0.1700 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.16472960
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402653.16440178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90830385
PAW double counting = 61611.03807992 -59987.69975298
entropy T*S EENTRO = 0.03158110
eigenvalues EBANDS = -2238.39353278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39271514 eV
energy without entropy = -414.42429624 energy(sigma->0) = -414.40324217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15287
total energy-change (2. order) : 0.5595929E+00 (-0.8032872E-02)
number of electron 674.0000010 magnetization 5.1755903
augmentation part 199.6083692 magnetization 5.4840081
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.493503 electrons x Angstroem
Tr[quadrupol] -14405.443422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007125 eV
added-field ion interaction -30.646486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55079E+00 rms(broyden)= 0.54920E+00
rms(prec ) = 0.62414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
14.8872 3.3757 3.3757 1.9469 1.5978 1.5978 1.0653 1.0653 0.9827 0.9827
0.6461 0.6461 0.4272 0.5754 0.5754 0.5634 0.4473 0.4473 0.4474 0.4061
0.4061 0.3232 0.3023 0.3023 0.1262 0.2574 0.2441 0.2441 0.2300 0.1986
0.1876 0.1642 0.1784 0.1746 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.99865984
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402625.73329898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98567597
PAW double counting = 61627.66912536 -60004.67605766
entropy T*S EENTRO = 0.01465954
eigenvalues EBANDS = -2248.81416428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83312227 eV
energy without entropy = -413.84778181 energy(sigma->0) = -413.83800878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16306
total energy-change (2. order) :-0.1036235E+01 (-0.1023126E-01)
number of electron 674.0000010 magnetization 2.8183590
augmentation part 200.0453115 magnetization 2.1743128
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.358484 electrons x Angstroem
Tr[quadrupol] -14405.080726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003760 eV
added-field ion interaction -28.679299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32288E+00 rms(broyden)= 0.32032E+00
rms(prec ) = 0.37404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
16.7874 3.3671 3.3671 1.8378 1.7349 1.7349 1.2026 1.2026 1.0223 1.0223
0.6489 0.6489 0.4300 0.5971 0.5971 0.5846 0.4758 0.4758 0.4091 0.4091
0.3900 0.3900 0.3061 0.3061 0.1262 0.2561 0.2561 0.2341 0.2341 0.2268
0.1985 0.1876 0.1642 0.1786 0.1753 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.96921222
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402605.42128418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89547257
PAW double counting = 61660.42983092 -60037.98200677
entropy T*S EENTRO = 0.00431074
eigenvalues EBANDS = -2270.48717083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86935737 eV
energy without entropy = -414.87366812 energy(sigma->0) = -414.87079429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15716
total energy-change (2. order) :-0.9697453E+00 (-0.7089441E-02)
number of electron 674.0000010 magnetization 0.8085505
augmentation part 200.0739711 magnetization 0.6564187
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.362225 electrons x Angstroem
Tr[quadrupol] -14405.639199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003838 eV
added-field ion interaction -31.140086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37306E+00 rms(broyden)= 0.37296E+00
rms(prec ) = 0.48823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
18.3894 3.3040 3.3040 1.9038 1.9038 1.7048 1.2227 1.2227 1.0875 1.0875
0.4312 0.6502 0.6502 0.6249 0.6249 0.5325 0.4708 0.4708 0.4740 0.4740
0.4037 0.4037 0.3094 0.3094 0.1262 0.2943 0.2508 0.2451 0.2451 0.2303
0.1986 0.1920 0.1876 0.1642 0.1801 0.1762 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.50834595
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402598.17811910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99147967
PAW double counting = 61669.65944684 -60047.52970643
entropy T*S EENTRO = 0.00011227
eigenvalues EBANDS = -2275.01293982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83910269 eV
energy without entropy = -415.83921496 energy(sigma->0) = -415.83914011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14476
total energy-change (2. order) : 0.3740086E+00 (-0.3263895E-02)
number of electron 674.0000010 magnetization 0.1227482
augmentation part 200.0863437 magnetization 0.3700915
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.441369 electrons x Angstroem
Tr[quadrupol] -14405.982095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005699 eV
added-field ion interaction -39.260888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34722E+00 rms(broyden)= 0.34721E+00
rms(prec ) = 0.43625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
19.2602 3.3266 3.3266 2.0810 2.0810 1.5543 1.3368 1.3368 1.0760 1.0760
0.4324 0.6508 0.6508 0.6804 0.6804 0.5617 0.4962 0.4962 0.4960 0.4960
0.4024 0.4024 0.3317 0.1262 0.3157 0.2887 0.2887 0.2476 0.2454 0.2454
0.2303 0.1986 0.1876 0.1800 0.1800 0.1780 0.1642 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.38568394
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402599.86336786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25009987
PAW double counting = 61667.85105800 -60045.88797693
entropy T*S EENTRO = 0.00268524
eigenvalues EBANDS = -2264.92555429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46509409 eV
energy without entropy = -415.46777933 energy(sigma->0) = -415.46598917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14143
total energy-change (2. order) :-0.1644443E+00 (-0.3098500E-02)
number of electron 674.0000010 magnetization 0.8130812
augmentation part 200.1178947 magnetization 1.1721356
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.469880 electrons x Angstroem
Tr[quadrupol] -14405.629393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006459 eV
added-field ion interaction -40.395010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30531E+00 rms(broyden)= 0.30531E+00
rms(prec ) = 0.35689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
19.3975 3.4737 3.4737 2.2234 2.2234 1.4646 1.3832 1.3832 1.0319 1.0319
0.4331 0.6500 0.6500 0.6758 0.6758 0.6237 0.5607 0.5607 0.5008 0.5008
0.4048 0.4048 0.4182 0.3398 0.3012 0.3012 0.1262 0.2613 0.2424 0.2424
0.2411 0.2300 0.1986 0.1876 0.1779 0.1779 0.1785 0.1690 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.25080154
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402581.00779196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94369466
PAW double counting = 61677.61593261 -60055.84748743
entropy T*S EENTRO = 0.00316536
eigenvalues EBANDS = -2282.31013109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62953837 eV
energy without entropy = -415.63270373 energy(sigma->0) = -415.63059349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13758
total energy-change (2. order) :-0.1043968E+00 (-0.3260648E-02)
number of electron 674.0000010 magnetization 0.8398230
augmentation part 200.1278705 magnetization 1.0262090
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.489997 electrons x Angstroem
Tr[quadrupol] -14405.319316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007024 eV
added-field ion interaction -40.662500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29935E+00 rms(broyden)= 0.29935E+00
rms(prec ) = 0.33490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
19.6240 3.4851 3.4851 2.2519 2.2519 1.4024 1.4024 1.4457 1.0304 1.0304
0.4334 0.7031 0.7031 0.6465 0.6465 0.6151 0.6151 0.5436 0.4868 0.4868
0.4074 0.4074 0.3986 0.3986 0.3150 0.3150 0.1262 0.2817 0.2680 0.2470
0.2470 0.2380 0.2299 0.1986 0.1876 0.1772 0.1772 0.1784 0.1641 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.98274665
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402568.10200647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67456438
PAW double counting = 61697.82621741 -60076.20664038
entropy T*S EENTRO = 0.00173790
eigenvalues EBANDS = -2294.63283257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73393513 eV
energy without entropy = -415.73567303 energy(sigma->0) = -415.73451443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.2249154E-01 (-0.9466839E-03)
number of electron 674.0000010 magnetization 0.4123640
augmentation part 200.1277213 magnetization 0.5597633
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.492888 electrons x Angstroem
Tr[quadrupol] -14405.173898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007107 eV
added-field ion interaction -40.902428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31088E+00 rms(broyden)= 0.31088E+00
rms(prec ) = 0.34024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
19.9881 3.4297 3.4297 2.2757 2.2757 1.4097 1.4097 1.4380 1.0358 1.0358
0.7892 0.7892 0.4337 0.6511 0.6511 0.6518 0.6518 0.5485 0.4816 0.4816
0.4694 0.4694 0.4021 0.4021 0.3648 0.3132 0.2977 0.2977 0.1262 0.2544
0.2452 0.2452 0.2313 0.2313 0.1986 0.1876 0.1776 0.1776 0.1785 0.1641
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.74273575
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402563.23240666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57108201
PAW double counting = 61701.24887110 -60079.63717919
entropy T*S EENTRO = 0.00138862
eigenvalues EBANDS = -2299.17319624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75642666 eV
energy without entropy = -415.75781529 energy(sigma->0) = -415.75688954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) : 0.5022131E-01 (-0.1150936E-02)
number of electron 674.0000010 magnetization 0.2998114
augmentation part 200.1304023 magnetization 0.4907809
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.511413 electrons x Angstroem
Tr[quadrupol] -14405.118709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007651 eV
added-field ion interaction -42.439703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32703E+00 rms(broyden)= 0.32703E+00
rms(prec ) = 0.34310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
20.0622 3.4141 3.4141 2.2708 2.2708 1.4792 1.4054 1.4054 1.0080 1.0080
0.9331 0.9331 0.4338 0.6511 0.6511 0.6635 0.6635 0.5819 0.4870 0.4870
0.4839 0.4839 0.4031 0.4031 0.3715 0.3305 0.2989 0.2989 0.1262 0.2543
0.2543 0.2477 0.2477 0.2362 0.2298 0.1986 0.1876 0.1772 0.1772 0.1785
0.1641 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.20491630
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402560.78961213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51327507
PAW double counting = 61701.04518238 -60079.46034061
entropy T*S EENTRO = 0.00435658
eigenvalues EBANDS = -2299.94626089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70620535 eV
energy without entropy = -415.71056193 energy(sigma->0) = -415.70765754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2752366E-01 (-0.1139356E-02)
number of electron 674.0000010 magnetization 0.6023428
augmentation part 199.7751192 magnetization 1.5765535
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.529123 electrons x Angstroem
Tr[quadrupol] -14405.188309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008191 eV
added-field ion interaction -42.330665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34391E+00 rms(broyden)= 0.34163E+00
rms(prec ) = 0.40573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
20.3431 3.3920 3.3920 2.3270 2.3270 1.4618 1.4618 1.4202 1.0227 1.0227
0.9264 0.9264 0.4338 0.6504 0.6504 0.6992 0.6992 0.5170 0.5170 0.5005
0.5005 0.4333 0.4333 0.4065 0.4065 0.3554 0.3554 0.1262 0.2862 0.2862
0.2786 0.2786 0.2450 0.2450 0.2294 0.2294 0.1986 0.1876 0.1774 0.1774
0.1785 0.1641 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.31341541
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402560.60807698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44689119
PAW double counting = 61700.77053098 -60079.19238293
entropy T*S EENTRO = 0.01006007
eigenvalues EBANDS = -2300.19644469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73372901 eV
energy without entropy = -415.74378908 energy(sigma->0) = -415.73708236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12580
total energy-change (2. order) : 0.7823172E-01 (-0.9536378E-03)
number of electron 674.0000010 magnetization 0.7975015
augmentation part 200.1495420 magnetization 0.9004090
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.470990 electrons x Angstroem
Tr[quadrupol] -14404.631487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006490 eV
added-field ion interaction -37.679968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35623E+00 rms(broyden)= 0.35482E+00
rms(prec ) = 0.37152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
20.5788 3.3784 3.3784 2.3679 2.3679 1.5067 1.5067 1.4515 1.1773 1.1773
1.0356 1.0356 0.8073 0.8073 0.4338 0.6489 0.6489 0.5726 0.5726 0.5233
0.5233 0.4738 0.4738 0.4041 0.4041 0.3829 0.3361 0.2939 0.2939 0.1262
0.2788 0.2512 0.2512 0.2378 0.2378 0.2294 0.1986 0.1765 0.1765 0.1876
0.1641 0.1849 0.1783 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.96581345
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402543.13826730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47670868
PAW double counting = 61704.16507574 -60082.63977060
entropy T*S EENTRO = 0.00302324
eigenvalues EBANDS = -2322.21035846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65549729 eV
energy without entropy = -415.65852053 energy(sigma->0) = -415.65650504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14007
total energy-change (2. order) :-0.2351789E+00 (-0.2165479E-02)
number of electron 674.0000010 magnetization 2.1163268
augmentation part 200.1776748 magnetization 2.1082519
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.401860 electrons x Angstroem
Tr[quadrupol] -14403.708704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004724 eV
added-field ion interaction -30.950486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38656E+00 rms(broyden)= 0.38651E+00
rms(prec ) = 0.39913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
19.8134 3.2391 3.2391 2.9515 1.5584 1.5584 1.1142 1.1142 1.1330 1.1330
0.3841 0.6363 0.6363 0.7144 0.7144 0.6587 0.6587 0.5187 0.5187 0.0687
0.4495 0.4176 0.4176 0.2013 0.2013 0.3557 0.2961 0.2961 0.2902 0.2575
0.2430 0.2430 0.2347 0.2347 0.1653 0.1667 0.1785 0.1847 0.1882 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.69706085
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402513.14474681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09671409
PAW double counting = 61707.81585710 -60086.38320462
entropy T*S EENTRO = 0.00084697
eigenvalues EBANDS = -2358.69548174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89067622 eV
energy without entropy = -415.89152320 energy(sigma->0) = -415.89095855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16482
total energy-change (2. order) : 0.3599054E+00 (-0.1041988E-01)
number of electron 674.0000010 magnetization 1.0538667
augmentation part 200.2270936 magnetization 0.6196806
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.210433 electrons x Angstroem
Tr[quadrupol] -14401.318417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001295 eV
added-field ion interaction -9.928636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48632E+00 rms(broyden)= 0.48632E+00
rms(prec ) = 0.48861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
20.5836 3.2125 3.2125 3.0078 1.6381 1.6381 1.2409 1.2409 1.0724 1.0724
0.3881 0.7018 0.7018 0.6224 0.6224 0.6316 0.6316 0.5227 0.5227 0.4805
0.4805 0.0660 0.1864 0.1864 0.3953 0.3953 0.3435 0.2947 0.2947 0.2874
0.2497 0.2497 0.2459 0.2354 0.2354 0.1654 0.1671 0.1985 0.1785 0.1882
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.72233929
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402443.08230505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17704572
PAW double counting = 61728.78245404 -60107.46239723
entropy T*S EENTRO = 0.00258518
eigenvalues EBANDS = -2449.39277075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53077087 eV
energy without entropy = -415.53335604 energy(sigma->0) = -415.53163259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13776
total energy-change (2. order) : 0.1320295E-01 (-0.3245567E-02)
number of electron 674.0000010 magnetization 0.1248002
augmentation part 200.2546678 magnetization -0.1384177
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.169996 electrons x Angstroem
Tr[quadrupol] -14400.755442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000845 eV
added-field ion interaction -9.035160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53483E+00 rms(broyden)= 0.53482E+00
rms(prec ) = 0.53883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
21.1237 3.2239 3.2239 2.9944 1.9244 1.9244 1.2807 1.2807 1.0688 1.0688
0.3909 0.6259 0.6259 0.7292 0.7292 0.6378 0.6378 0.5690 0.5690 0.5135
0.5135 0.0649 0.2147 0.2147 0.3859 0.3859 0.3734 0.2961 0.2961 0.3064
0.2942 0.1664 0.1649 0.1785 0.1843 0.1884 0.1985 0.2502 0.2431 0.2431
0.2346 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61626552
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402424.32375318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03911902
PAW double counting = 61719.54738817 -60098.26779059
entropy T*S EENTRO = 0.00100838
eigenvalues EBANDS = -2468.85208318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51756791 eV
energy without entropy = -415.51857630 energy(sigma->0) = -415.51790404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15033
total energy-change (2. order) : 0.3307847E+00 (-0.2642319E-01)
number of electron 674.0000010 magnetization 0.1641267
augmentation part 200.2937008 magnetization 0.0172363
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.093014 electrons x Angstroem
Tr[quadrupol] -14399.495048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction -5.221109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62386E+00 rms(broyden)= 0.62386E+00
rms(prec ) = 0.62645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
21.1050 3.2313 3.2313 2.9913 1.9299 1.9299 1.2845 1.2845 1.0723 1.0723
0.4081 0.6285 0.6285 0.7280 0.7280 0.6378 0.6378 0.5690 0.5690 0.5217
0.5217 0.0241 0.0706 0.3840 0.3840 0.3756 0.1968 0.1968 0.2958 0.2958
0.3018 0.3018 0.2498 0.2427 0.2427 0.2360 0.2360 0.1624 0.1661 0.1784
0.1836 0.1985 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43090845
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402390.80614450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04068146
PAW double counting = 61710.07618171 -60088.81346513
entropy T*S EENTRO = 0.00022189
eigenvalues EBANDS = -2505.83744507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18678325 eV
energy without entropy = -415.18700513 energy(sigma->0) = -415.18685721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) : 0.4241245E-01 (-0.6640284E-03)
number of electron 674.0000010 magnetization 0.1588778
augmentation part 200.2938033 magnetization -0.0024576
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.084254 electrons x Angstroem
Tr[quadrupol] -14399.384107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -4.729398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62996E+00 rms(broyden)= 0.62996E+00
rms(prec ) = 0.63257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
21.1887 3.2494 3.2494 3.0334 1.9057 1.9057 1.2751 1.2751 1.0848 1.0848
0.4320 0.6160 0.6160 0.7436 0.7436 0.5731 0.5731 0.6646 0.5997 0.0495
0.0495 0.2174 0.2174 0.4535 0.4535 0.4413 0.4413 0.3749 0.2970 0.2970
0.3018 0.3018 0.1627 0.1662 0.1784 0.1822 0.1877 0.1984 0.2313 0.2313
0.2508 0.2508 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92266568
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402388.29232938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05102097
PAW double counting = 61710.74894956 -60089.48554031
entropy T*S EENTRO = 0.00026400
eigenvalues EBANDS = -2508.81167926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14437080 eV
energy without entropy = -415.14463480 energy(sigma->0) = -415.14445880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) : 0.3769063E-03 (-0.1737003E-04)
number of electron 674.0000010 magnetization 0.6292835
augmentation part 200.2941868 magnetization 0.4688811
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.084064 electrons x Angstroem
Tr[quadrupol] -14399.383616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -4.718747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62981E+00 rms(broyden)= 0.62981E+00
rms(prec ) = 0.63243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
15.0213 3.1108 3.1108 2.7258 1.4882 1.3559 1.3559 0.6472 0.9400 0.9400
0.9029 0.9029 0.2550 0.2550 0.5483 0.5483 0.6267 0.5875 0.5189 0.4412
0.4252 0.4252 0.0626 0.3998 0.3525 0.1150 0.2956 0.2835 0.2695 0.1647
0.1777 0.1839 0.1839 0.1873 0.2137 0.2137 0.2509 0.2509 0.2460 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93331707
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402388.22950902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05166561
PAW double counting = 61710.75555638 -60089.49177131
entropy T*S EENTRO = 0.00026108
eigenvalues EBANDS = -2508.88579165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14399389 eV
energy without entropy = -415.14425497 energy(sigma->0) = -415.14408092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15286
total energy-change (2. order) : 0.1843166E+00 (-0.2373405E-02)
number of electron 674.0000010 magnetization 0.1813546
augmentation part 200.2846446 magnetization -0.0844322
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.081132 electrons x Angstroem
Tr[quadrupol] -14399.235563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -4.554147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64700E+00 rms(broyden)= 0.64700E+00
rms(prec ) = 0.64927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
15.1190 3.0973 3.0973 2.7186 1.5181 1.3697 1.3697 0.9475 0.9475 0.9561
0.9561 0.3917 0.3917 0.3520 0.5426 0.5426 0.6304 0.5855 0.5151 0.0398
0.0852 0.4542 0.4177 0.4177 0.2963 0.2963 0.3938 0.3603 0.1648 0.1673
0.1785 0.1892 0.1978 0.2110 0.2959 0.2848 0.2848 0.2291 0.2504 0.2523
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09793181
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402388.63039154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15372526
PAW double counting = 61715.34671371 -60094.07989818
entropy T*S EENTRO = 0.00096239
eigenvalues EBANDS = -2508.57099865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95967727 eV
energy without entropy = -414.96063966 energy(sigma->0) = -414.95999806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14498
total energy-change (2. order) : 0.1414236E+00 (-0.4404873E-02)
number of electron 674.0000010 magnetization 0.1953132
augmentation part 200.2928009 magnetization 0.0100987
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.064183 electrons x Angstroem
Tr[quadrupol] -14399.099795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -3.602786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66548E+00 rms(broyden)= 0.66548E+00
rms(prec ) = 0.66824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
15.3542 3.0956 3.0956 2.7094 1.5473 1.3527 1.3527 0.7049 0.9607 0.9607
0.3807 0.9619 0.9619 0.3204 0.3204 0.5527 0.5527 0.6357 0.5776 0.5142
0.4428 0.4428 0.4479 0.0732 0.0909 0.3895 0.2798 0.2798 0.3482 0.1638
0.1662 0.1784 0.1894 0.1978 0.2098 0.3043 0.2866 0.2866 0.2303 0.2504
0.2530 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04936461
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402382.98411769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17910763
PAW double counting = 61710.64012291 -60089.36783864
entropy T*S EENTRO = 0.00034133
eigenvalues EBANDS = -2515.05751174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81825365 eV
energy without entropy = -414.81859498 energy(sigma->0) = -414.81836743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12244
total energy-change (2. order) :-0.1010506E+00 (-0.2108893E-02)
number of electron 674.0000010 magnetization 0.1898983
augmentation part 200.2956499 magnetization 0.0055782
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.065309 electrons x Angstroem
Tr[quadrupol] -14399.134906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -3.665949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65852E+00 rms(broyden)= 0.65852E+00
rms(prec ) = 0.66140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
15.2977 3.1692 3.1692 2.7022 1.1984 1.5419 1.3575 1.3575 0.9571 0.9571
0.9437 0.9437 0.5287 0.5287 0.1448 0.5179 0.5179 0.6381 0.0134 0.4563
0.4563 0.5742 0.5411 0.4902 0.0854 0.4353 0.3853 0.3853 0.3393 0.3393
0.2846 0.2846 0.1649 0.1686 0.1783 0.1894 0.1979 0.2021 0.2296 0.2538
0.2538 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98619688
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402383.22041245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14013463
PAW double counting = 61711.82030551 -60090.55974269
entropy T*S EENTRO = 0.00040644
eigenvalues EBANDS = -2514.80847049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91930423 eV
energy without entropy = -414.91971067 energy(sigma->0) = -414.91943971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9784
total energy-change (2. order) :-0.1632423E-01 (-0.1161595E-03)
number of electron 674.0000010 magnetization 0.2264411
augmentation part 200.2958585 magnetization 0.0447283
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.067676 electrons x Angstroem
Tr[quadrupol] -14399.172859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -3.798835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65826E+00 rms(broyden)= 0.65826E+00
rms(prec ) = 0.66121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
15.1999 3.1831 3.1831 2.7238 1.1752 1.5034 1.3237 1.3237 0.7199 0.7199
1.0191 1.0191 0.8934 0.8934 0.0980 0.0980 0.5401 0.5401 0.4131 0.4131
0.6109 0.6109 0.5667 0.4942 0.0753 0.4354 0.3863 0.3863 0.1647 0.1664
0.1783 0.1893 0.1975 0.2029 0.3374 0.3153 0.3153 0.2894 0.2894 0.2307
0.2605 0.2479 0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85330148
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402384.01242479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13143932
PAW double counting = 61712.07243284 -60090.81340581
entropy T*S EENTRO = 0.00040121
eigenvalues EBANDS = -2513.88965064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93562846 eV
energy without entropy = -414.93602967 energy(sigma->0) = -414.93576219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9640
total energy-change (2. order) : 0.1753378E-01 (-0.1693713E-03)
number of electron 674.0000010 magnetization 0.2319125
augmentation part 200.2977560 magnetization 0.0400154
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.060072 electrons x Angstroem
Tr[quadrupol] -14399.075461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -3.372021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65836E+00 rms(broyden)= 0.65836E+00
rms(prec ) = 0.66130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
11.6185 2.5301 2.5301 2.5208 1.5174 1.5174 0.8770 0.9126 0.9126 0.9558
0.9558 0.7678 0.7678 0.5626 0.5626 0.5980 0.1884 0.1884 0.5480 0.0371
0.4537 0.3508 0.3508 0.3648 0.3648 0.1422 0.3353 0.3213 0.3213 0.1655
0.1790 0.1917 0.1917 0.2179 0.2275 0.2483 0.2507 0.2600 0.2784 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28014407
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402381.67492652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14245175
PAW double counting = 61712.59217060 -60091.33325785
entropy T*S EENTRO = 0.00042603
eigenvalues EBANDS = -2516.64738070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91809468 eV
energy without entropy = -414.91852071 energy(sigma->0) = -414.91823669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14778
total energy-change (2. order) : 0.6979618E-01 (-0.4437825E-03)
number of electron 674.0000010 magnetization 0.0676596
augmentation part 200.2910284 magnetization -0.1218372
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.080744 electrons x Angstroem
Tr[quadrupol] -14399.309940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -4.532383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66096E+00 rms(broyden)= 0.66096E+00
rms(prec ) = 0.66378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9059
11.8926 2.5211 2.5211 2.5216 1.5374 1.5374 0.8047 0.8922 0.8922 0.9539
0.9539 0.7771 0.7771 0.5650 0.5650 0.6057 0.2041 0.2041 0.5532 0.0352
0.3412 0.3412 0.4438 0.3945 0.3945 0.1347 0.3602 0.3602 0.1656 0.1796
0.1868 0.2006 0.2245 0.2245 0.2292 0.2559 0.2559 0.2651 0.2924 0.2924
0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11969703
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402387.71250698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16944748
PAW double counting = 61712.23831075 -60090.96258634
entropy T*S EENTRO = 0.00038357
eigenvalues EBANDS = -2509.42332196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84829850 eV
energy without entropy = -414.84868207 energy(sigma->0) = -414.84842636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12667
total energy-change (2. order) :-0.9044777E-02 (-0.2439102E-03)
number of electron 674.0000010 magnetization 0.1110469
augmentation part 200.2965383 magnetization -0.0433339
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.074678 electrons x Angstroem
Tr[quadrupol] -14399.293656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -4.191857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65890E+00 rms(broyden)= 0.65890E+00
rms(prec ) = 0.66232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
12.5241 2.5424 2.5424 2.5231 1.5234 1.5234 0.8025 0.8025 0.5450 0.5450
0.9729 0.9729 0.7584 0.7584 0.5746 0.5746 0.1017 0.1017 0.5926 0.5579
0.4021 0.4021 0.4857 0.4857 0.1032 0.3546 0.3546 0.3524 0.3524 0.1657
0.1786 0.1863 0.1917 0.2004 0.2242 0.2465 0.2465 0.2502 0.2643 0.2951
0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46025056
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402386.00810419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15588834
PAW double counting = 61710.71261999 -60089.44296601
entropy T*S EENTRO = 0.00029634
eigenvalues EBANDS = -2511.45760626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85734328 eV
energy without entropy = -414.85763962 energy(sigma->0) = -414.85744206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13017
total energy-change (2. order) :-0.3639747E-01 (-0.1581784E-02)
number of electron 674.0000010 magnetization 0.0638903
augmentation part 200.2956845 magnetization -0.1098611
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.063621 electrons x Angstroem
Tr[quadrupol] -14399.139772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -3.571233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66438E+00 rms(broyden)= 0.66438E+00
rms(prec ) = 0.66736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
12.6614 2.5543 2.5543 2.4961 1.1252 1.1252 1.4715 1.4715 1.0465 1.0465
0.7846 0.7846 0.7525 0.7525 0.4323 0.4323 0.5602 0.5602 0.0901 0.0901
0.6205 0.5570 0.0687 0.4515 0.4515 0.3773 0.3773 0.3301 0.3301 0.3489
0.1652 0.1709 0.1781 0.1892 0.1928 0.3055 0.2293 0.2293 0.2525 0.2539
0.2539 0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08091936
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402383.00214894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15813540
PAW double counting = 61710.40184824 -60089.13568350
entropy T*S EENTRO = 0.00035656
eigenvalues EBANDS = -2515.11944582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89374075 eV
energy without entropy = -414.89409731 energy(sigma->0) = -414.89385961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13963
total energy-change (2. order) :-0.7132877E-01 (-0.3154096E-02)
number of electron 674.0000010 magnetization 0.0474410
augmentation part 200.2971694 magnetization -0.1282458
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053240 electrons x Angstroem
Tr[quadrupol] -14398.970377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -2.988504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67089E+00 rms(broyden)= 0.67089E+00
rms(prec ) = 0.67337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
12.6592 2.5693 2.5693 2.4569 1.5215 1.5215 1.3977 1.3977 1.1200 1.1200
0.9774 0.9774 0.8476 0.8476 0.1661 0.6580 0.5589 0.5589 0.3887 0.3887
0.0150 0.5497 0.0674 0.4457 0.4457 0.3983 0.3643 0.3643 0.3292 0.3292
0.1648 0.1706 0.1778 0.1895 0.1938 0.2954 0.2954 0.2921 0.2278 0.2356
0.2764 0.2487 0.2533 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66368378
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402379.41149102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13360910
PAW double counting = 61707.03075149 -60085.76621303
entropy T*S EENTRO = 0.00025044
eigenvalues EBANDS = -2519.33793821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96506952 eV
energy without entropy = -414.96531996 energy(sigma->0) = -414.96515300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) : 0.4525326E-01 (-0.1724704E-02)
number of electron 674.0000010 magnetization 0.9145496
augmentation part 200.2965310 magnetization 0.7440290
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.055151 electrons x Angstroem
Tr[quadrupol] -14399.000602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -3.095764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67019E+00 rms(broyden)= 0.67019E+00
rms(prec ) = 0.67273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
7.3551 2.9097 1.9350 1.5506 1.5506 1.7417 1.1021 1.1960 1.1960 0.7980
0.7980 0.7904 0.2781 0.2781 0.6166 0.6166 0.5812 0.5812 0.5404 0.5404
0.6183 0.0726 0.1314 0.1314 0.4026 0.3745 0.3745 0.1651 0.1766 0.1896
0.1896 0.3055 0.3055 0.2318 0.2338 0.2590 0.2590 0.2558 0.2838 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55641783
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402380.02053548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13787195
PAW double counting = 61709.04075457 -60087.77433358
entropy T*S EENTRO = 0.00022666
eigenvalues EBANDS = -2518.58249615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91981625 eV
energy without entropy = -414.92004292 energy(sigma->0) = -414.91989181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17570
total energy-change (2. order) :-0.3914455E-01 (-0.4410086E-02)
number of electron 674.0000010 magnetization 0.5271206
augmentation part 200.2790617 magnetization 0.2154341
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.053492 electrons x Angstroem
Tr[quadrupol] -14399.259407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -3.002629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63300E+00 rms(broyden)= 0.63300E+00
rms(prec ) = 0.63677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7929
7.2829 2.8768 2.0220 1.5101 1.5101 1.7392 1.0783 1.2597 1.2597 0.9154
0.3001 0.3001 0.6442 0.6442 0.7052 0.7052 0.5478 0.5478 0.6352 0.5559
0.5559 0.1607 0.1607 0.0655 0.4127 0.3553 0.3553 0.3084 0.3084 0.1658
0.1766 0.1901 0.1901 0.1895 0.3097 0.2851 0.2851 0.2559 0.2559 0.2416
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64955838
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402389.98095994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23353915
PAW double counting = 61729.00897428 -60107.73407874
entropy T*S EENTRO = 0.00130541
eigenvalues EBANDS = -2508.85957729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95896080 eV
energy without entropy = -414.96026621 energy(sigma->0) = -414.95939594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14095
total energy-change (2. order) : 0.7625201E-01 (-0.7587210E-03)
number of electron 674.0000010 magnetization 0.7640651
augmentation part 200.2874382 magnetization 0.5309447
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.048939 electrons x Angstroem
Tr[quadrupol] -14399.270268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.747101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64349E+00 rms(broyden)= 0.64349E+00
rms(prec ) = 0.64844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8018
7.7999 2.3465 2.8255 1.8536 1.4287 1.4287 0.8880 1.2344 1.2344 0.5295
0.5295 0.9017 0.7870 0.7870 0.6571 0.5786 0.5786 0.5162 0.5162 0.4377
0.4377 0.0636 0.1658 0.1658 0.4624 0.4624 0.3790 0.3306 0.3306 0.1599
0.1690 0.1772 0.1894 0.2140 0.2140 0.2937 0.2937 0.2823 0.2823 0.2354
0.2548 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90510002
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402388.13987683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25127365
PAW double counting = 61725.90464717 -60104.63445439
entropy T*S EENTRO = 0.00070506
eigenvalues EBANDS = -2510.89238142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88270880 eV
energy without entropy = -414.88341386 energy(sigma->0) = -414.88294382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.3149854E-01 (-0.5760049E-03)
number of electron 674.0000010 magnetization 0.8822960
augmentation part 200.2823232 magnetization 0.6005762
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.056925 electrons x Angstroem
Tr[quadrupol] -14399.310658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -3.195360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63469E+00 rms(broyden)= 0.63469E+00
rms(prec ) = 0.63890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8174
7.9767 2.5918 2.8347 1.9164 1.5060 1.5060 1.3507 1.3507 0.6511 0.7742
0.7742 0.8980 0.7434 0.7434 0.7164 0.3762 0.3762 0.5367 0.5367 0.5594
0.5594 0.5012 0.4729 0.4729 0.0642 0.3696 0.1340 0.2069 0.2069 0.3385
0.3081 0.3081 0.1600 0.1770 0.1857 0.1942 0.1942 0.2308 0.2838 0.2755
0.2755 0.2559 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45681583
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402390.22932122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26444125
PAW double counting = 61727.18163621 -60105.91038260
entropy T*S EENTRO = 0.00101183
eigenvalues EBANDS = -2508.40068658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91420734 eV
energy without entropy = -414.91521917 energy(sigma->0) = -414.91454462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14620
total energy-change (2. order) :-0.1466151E-01 (-0.8285438E-03)
number of electron 674.0000010 magnetization 0.8367183
augmentation part 200.2782618 magnetization 0.5210234
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.070672 electrons x Angstroem
Tr[quadrupol] -14399.348031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -3.967029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63355E+00 rms(broyden)= 0.63354E+00
rms(prec ) = 0.63683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
7.8408 2.9504 2.7762 2.2279 1.5719 1.5719 1.1106 1.1106 1.3867 1.3867
0.4868 0.8967 0.7869 0.6605 0.6605 0.3956 0.3956 0.5406 0.5406 0.6037
0.6037 0.5817 0.4735 0.4299 0.4299 0.4274 0.0651 0.0948 0.3254 0.3072
0.3072 0.1639 0.2059 0.2059 0.1764 0.1887 0.1887 0.1879 0.2892 0.2892
0.2330 0.2487 0.2589 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68509588
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402391.96405780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23899095
PAW double counting = 61726.60068909 -60105.31764667
entropy T*S EENTRO = 0.00137346
eigenvalues EBANDS = -2505.89559171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92886885 eV
energy without entropy = -414.93024231 energy(sigma->0) = -414.92932667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16897
total energy-change (2. order) :-0.1138603E+00 (-0.6122708E-02)
number of electron 674.0000010 magnetization -0.0495358
augmentation part 200.2709914 magnetization -0.3735239
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.098655 electrons x Angstroem
Tr[quadrupol] -14399.582775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -5.243447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62472E+00 rms(broyden)= 0.62472E+00
rms(prec ) = 0.62750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
8.1719 2.8389 2.2116 1.8438 1.1150 1.1150 1.5231 1.2542 0.6617 0.6617
0.9000 0.8023 0.8023 0.8054 0.8054 0.1617 0.6219 0.4791 0.4791 0.0952
0.0952 0.4003 0.4003 0.4049 0.4049 0.3937 0.2926 0.2926 0.3002 0.3002
0.2820 0.2820 0.1648 0.2488 0.2409 0.2319 0.2280 0.1896 0.1896 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40853923
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402396.93106526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16437107
PAW double counting = 61725.22968694 -60103.93890208
entropy T*S EENTRO = 0.00131576
eigenvalues EBANDS = -2499.69895280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04272920 eV
energy without entropy = -415.04404496 energy(sigma->0) = -415.04316779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17340
total energy-change (2. order) : 0.2827470E+00 (-0.1327094E-01)
number of electron 674.0000010 magnetization 0.1570385
augmentation part 200.2895311 magnetization -0.0032828
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.083609 electrons x Angstroem
Tr[quadrupol] -14399.474729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -4.194276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67288E+00 rms(broyden)= 0.67288E+00
rms(prec ) = 0.67738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8262
8.1805 2.6041 2.8441 1.8217 1.3304 1.3304 1.5765 1.2126 0.8699 0.8699
0.6686 0.6686 0.9155 0.8632 0.1642 0.5302 0.5302 0.6300 0.6103 0.0038
0.3976 0.3976 0.1305 0.1305 0.4198 0.3844 0.3844 0.2814 0.2814 0.3010
0.3010 0.2821 0.2821 0.1647 0.2479 0.2479 0.2293 0.2293 0.1872 0.1872
0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45779023
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402389.76473585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20268565
PAW double counting = 61723.14700422 -60101.86807415
entropy T*S EENTRO = 0.00060096
eigenvalues EBANDS = -2507.65753123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75998223 eV
energy without entropy = -414.76058320 energy(sigma->0) = -414.76018255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16861
total energy-change (2. order) :-0.6883042E-01 (-0.6468158E-02)
number of electron 674.0000010 magnetization 0.3558831
augmentation part 200.2790796 magnetization 0.1519506
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.116975 electrons x Angstroem
Tr[quadrupol] -14399.859027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction -5.519096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64505E+00 rms(broyden)= 0.64505E+00
rms(prec ) = 0.65009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
7.9509 2.6004 2.9657 1.9668 1.2890 1.2890 1.5698 1.2438 0.3220 0.9654
0.9654 0.6812 0.6812 0.9348 0.8865 0.1250 0.5216 0.5216 0.6168 0.6168
0.4205 0.4205 0.1158 0.1158 0.4182 0.3781 0.3781 0.3110 0.3110 0.1515
0.1647 0.1825 0.1825 0.1823 0.3183 0.2899 0.2899 0.2305 0.2416 0.2511
0.2511 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13277410
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402398.10651196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19896022
PAW double counting = 61726.56292178 -60105.28242469
entropy T*S EENTRO = 0.00056354
eigenvalues EBANDS = -2498.05737358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82881266 eV
energy without entropy = -414.82937620 energy(sigma->0) = -414.82900050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16182
total energy-change (2. order) : 0.7321255E-01 (-0.8075284E-02)
number of electron 674.0000010 magnetization 0.3902020
augmentation part 200.2809698 magnetization 0.1375820
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.122842 electrons x Angstroem
Tr[quadrupol] -14399.906896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction -5.429382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64229E+00 rms(broyden)= 0.64229E+00
rms(prec ) = 0.64730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
7.9228 3.0387 1.9516 2.0599 1.4810 1.4810 1.5469 1.2470 0.6934 0.6934
0.9770 0.9770 0.9148 0.9148 0.4501 0.4501 0.5818 0.5818 0.6202 0.6202
0.0235 0.0235 0.4161 0.4161 0.0928 0.4219 0.3628 0.3628 0.3192 0.3192
0.1582 0.1652 0.1791 0.1889 0.1889 0.3249 0.2341 0.2341 0.2459 0.2459
0.3002 0.2860 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22244750
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402398.52391668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23477061
PAW double counting = 61729.34030316 -60108.06882701
entropy T*S EENTRO = 0.00089678
eigenvalues EBANDS = -2497.68355240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75560011 eV
energy without entropy = -414.75649689 energy(sigma->0) = -414.75589903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14243
total energy-change (2. order) :-0.9304801E-01 (-0.1333223E-02)
number of electron 674.0000010 magnetization 0.3735721
augmentation part 200.2808061 magnetization 0.1135552
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.131716 electrons x Angstroem
Tr[quadrupol] -14400.046208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction -5.821640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62813E+00 rms(broyden)= 0.62812E+00
rms(prec ) = 0.63364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
8.6560 2.8983 2.0992 2.0339 1.6827 1.6827 1.5149 0.8701 0.8701 1.2139
0.9866 0.9866 0.9067 0.9067 0.6566 0.6566 0.1162 0.4941 0.4941 0.6182
0.6182 0.0741 0.0871 0.4184 0.4184 0.3233 0.3233 0.4153 0.3826 0.3826
0.1552 0.1648 0.1764 0.1903 0.1903 0.2347 0.2347 0.2451 0.2451 0.3214
0.3131 0.2947 0.2947 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83012365
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402401.23829451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18696654
PAW double counting = 61727.36253125 -60106.09518916
entropy T*S EENTRO = 0.00095008
eigenvalues EBANDS = -2494.61801390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84864811 eV
energy without entropy = -414.84959819 energy(sigma->0) = -414.84896481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17062
total energy-change (2. order) :-0.3122348E+00 (-0.7499740E-02)
number of electron 674.0000010 magnetization -0.3144529
augmentation part 200.2755509 magnetization -0.5612793
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.183213 electrons x Angstroem
Tr[quadrupol] -14400.692723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000982 eV
added-field ion interaction -8.097693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59012E+00 rms(broyden)= 0.59012E+00
rms(prec ) = 0.59643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.0148 2.6252 1.5657 1.5657 1.5883 1.5883 1.2034 1.2034 1.2037 0.7034
0.7034 0.9579 0.1416 0.8266 0.7595 0.6701 0.6701 0.5125 0.5125 0.5823
0.0697 0.4257 0.4257 0.1257 0.1257 0.3844 0.3844 0.1666 0.1796 0.1796
0.1891 0.3137 0.3137 0.3096 0.2434 0.2473 0.2473 0.2643 0.2886 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55359625
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402415.04694139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01317935
PAW double counting = 61720.15060250 -60098.90181288
entropy T*S EENTRO = 0.00095607
eigenvalues EBANDS = -2478.65274074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16088290 eV
energy without entropy = -415.16183896 energy(sigma->0) = -415.16120158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17575
total energy-change (2. order) : 0.1465260E+00 (-0.2286490E-02)
number of electron 674.0000010 magnetization -0.3055066
augmentation part 200.2707458 magnetization -0.3925086
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.269242 electrons x Angstroem
Tr[quadrupol] -14401.587549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002121 eV
added-field ion interaction -11.900038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61526E+00 rms(broyden)= 0.61526E+00
rms(prec ) = 0.62044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.0079 2.6322 1.4930 1.4930 1.5578 1.5578 0.8032 0.8032 1.2341 1.2341
1.2119 0.9588 0.8799 0.1211 0.7685 0.6830 0.6830 0.5340 0.5340 0.5933
0.4598 0.4598 0.0711 0.1269 0.1269 0.3815 0.3815 0.1661 0.1790 0.1790
0.1886 0.3171 0.3171 0.3010 0.3010 0.2435 0.2459 0.2459 0.2611 0.2885
0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.75011226
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402433.46434456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99580273
PAW double counting = 61716.65007955 -60095.44138898
entropy T*S EENTRO = 0.00065741
eigenvalues EBANDS = -2456.22755322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01435687 eV
energy without entropy = -415.01501428 energy(sigma->0) = -415.01457601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16011
total energy-change (2. order) :-0.1439005E+00 (-0.3135798E-02)
number of electron 674.0000010 magnetization -0.3035842
augmentation part 200.2602450 magnetization -0.3858440
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.290049 electrons x Angstroem
Tr[quadrupol] -14401.856518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002461 eV
added-field ion interaction -12.819671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59879E+00 rms(broyden)= 0.59879E+00
rms(prec ) = 0.60416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
2.6319 1.9096 1.4260 1.4260 1.5890 1.5890 0.8803 0.8803 1.2891 1.2891
1.2005 0.9537 0.9076 0.1031 0.7694 0.5295 0.5295 0.6451 0.6451 0.6125
0.5522 0.5522 0.0714 0.1374 0.1374 0.3831 0.3831 0.1661 0.1777 0.1777
0.1889 0.2160 0.3217 0.3217 0.3028 0.3028 0.3102 0.2425 0.2400 0.2608
0.2648 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.83013873
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402440.19683122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92621637
PAW double counting = 61717.95055912 -60096.74460244
entropy T*S EENTRO = 0.00104360
eigenvalues EBANDS = -2448.64705947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15825739 eV
energy without entropy = -415.15930099 energy(sigma->0) = -415.15860526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8343
total energy-change (2. order) : 0.1190849E-01 (-0.2665634E-04)
number of electron 674.0000010 magnetization -0.2670411
augmentation part 200.2612861 magnetization -0.3502783
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.287232 electrons x Angstroem
Tr[quadrupol] -14401.824179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002414 eV
added-field ion interaction -12.695176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60018E+00 rms(broyden)= 0.60018E+00
rms(prec ) = 0.60559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.6596 1.9271 1.5090 1.5090 1.5878 1.5878 0.9383 0.9383 1.2854 1.2854
1.2115 0.9708 0.9036 0.7840 0.5645 0.5645 0.0825 0.6922 0.6922 0.5876
0.5439 0.5439 0.0726 0.3835 0.3835 0.1566 0.1566 0.1911 0.1911 0.1636
0.1871 0.1806 0.1720 0.3286 0.3286 0.3120 0.2961 0.2961 0.2419 0.2600
0.2600 0.2828 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.95468167
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402439.35857503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93379835
PAW double counting = 61717.98645649 -60096.78054593
entropy T*S EENTRO = 0.00092358
eigenvalues EBANDS = -2449.60536597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14634890 eV
energy without entropy = -415.14727248 energy(sigma->0) = -415.14665676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12838
total energy-change (2. order) : 0.6136098E-01 (-0.6643284E-03)
number of electron 674.0000010 magnetization -0.2544985
augmentation part 200.2662761 magnetization -0.3504796
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.268354 electrons x Angstroem
Tr[quadrupol] -14401.603363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002107 eV
added-field ion interaction -11.860759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60559E+00 rms(broyden)= 0.60559E+00
rms(prec ) = 0.61097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.4611 2.7272 1.5292 1.5292 1.6030 1.6030 1.0243 1.0243 1.2883 1.2883
1.2252 0.9728 0.9094 0.1037 0.7497 0.7497 0.7545 0.6273 0.6273 0.4878
0.4878 0.5879 0.0691 0.0887 0.4536 0.4109 0.4109 0.3833 0.1663 0.1663
0.1756 0.1756 0.1898 0.2027 0.3216 0.3068 0.3068 0.3076 0.2433 0.2433
0.2594 0.2594 0.2845 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.78940548
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402434.07191756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97102641
PAW double counting = 61719.21172630 -60098.00146466
entropy T*S EENTRO = 0.00065166
eigenvalues EBANDS = -2455.70669350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08498792 eV
energy without entropy = -415.08563958 energy(sigma->0) = -415.08520514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12160
total energy-change (2. order) : 0.5746649E-01 (-0.6752884E-03)
number of electron 674.0000010 magnetization 1.0745902
augmentation part 200.2690803 magnetization 0.9732320
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.257382 electrons x Angstroem
Tr[quadrupol] -14401.480251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001938 eV
added-field ion interaction -11.375827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60896E+00 rms(broyden)= 0.60896E+00
rms(prec ) = 0.61447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.6929 1.2087 1.2087 1.7204 1.5140 1.5140 1.4921 0.6260 1.2073 0.7459
0.7459 0.9959 0.8765 0.8765 0.8745 0.7385 0.0432 0.4765 0.4765 0.5960
0.4813 0.4813 0.5351 0.0778 0.3666 0.3467 0.3467 0.1665 0.1769 0.1840
0.2070 0.2070 0.3229 0.2933 0.2933 0.2875 0.2690 0.2431 0.2519 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.27450595
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402430.99436760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99923893
PAW double counting = 61720.24776744 -60099.03525156
entropy T*S EENTRO = 0.00062568
eigenvalues EBANDS = -2459.24231822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02752144 eV
energy without entropy = -415.02814711 energy(sigma->0) = -415.02772999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1207422E+01 (-0.3508575E+00)
number of electron 674.0000010 magnetization 1.1968750
augmentation part 200.3168715 magnetization 1.0745458
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.403838 electrons x Angstroem
Tr[quadrupol] -14404.758962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004771 eV
added-field ion interaction -22.668527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50603E+00 rms(broyden)= 0.50587E+00
rms(prec ) = 0.55956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
2.7288 1.2388 1.2388 0.7718 1.7406 1.5411 1.5411 1.4979 1.1984 0.7437
0.7437 0.9902 0.8413 0.8413 0.7613 0.7613 0.0270 0.6292 0.5581 0.5581
0.3911 0.3911 0.5309 0.1615 0.1615 0.3845 0.3415 0.3345 0.3345 0.1653
0.1718 0.1823 0.2110 0.2110 0.2906 0.2906 0.2873 0.2439 0.2542 0.2542
0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.97897319
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402503.23534412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87583157
PAW double counting = 61663.88249635 -60042.86603912
entropy T*S EENTRO = -0.00004731
eigenvalues EBANDS = -2376.59309145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23494296 eV
energy without entropy = -416.23489565 energy(sigma->0) = -416.23492719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17544
total energy-change (2. order) : 0.2273305E+00 (-0.4813476E-02)
number of electron 674.0000010 magnetization 1.2815351
augmentation part 200.3204764 magnetization 1.1379323
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.300995 electrons x Angstroem
Tr[quadrupol] -14403.687946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002650 eV
added-field ion interaction -18.691741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47298E+00 rms(broyden)= 0.47298E+00
rms(prec ) = 0.53602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
2.8529 1.7317 1.6542 1.6542 0.8344 1.4940 0.8804 0.8804 1.0309 1.0309
1.1762 1.0112 0.9025 0.9025 0.8152 0.8152 0.0391 0.4698 0.4698 0.6376
0.6084 0.0406 0.4951 0.4951 0.3046 0.3046 0.3767 0.3600 0.1663 0.3394
0.1747 0.1838 0.2113 0.2113 0.3117 0.2877 0.2877 0.2849 0.2375 0.2629
0.2509 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.95787911
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402478.24354318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16503454
PAW double counting = 61673.09795205 -60052.07495324
entropy T*S EENTRO = -0.00013946
eigenvalues EBANDS = -2405.63212020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00761243 eV
energy without entropy = -416.00747297 energy(sigma->0) = -416.00756594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17328
total energy-change (2. order) : 0.5851668E-01 (-0.2557808E-02)
number of electron 674.0000010 magnetization 1.3710005
augmentation part 200.3351662 magnetization 1.2229992
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.213988 electrons x Angstroem
Tr[quadrupol] -14402.737497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001340 eV
added-field ion interaction -13.927123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44953E+00 rms(broyden)= 0.44952E+00
rms(prec ) = 0.51195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
2.8940 1.1002 1.8901 1.2429 1.2429 1.6643 1.5097 1.5097 0.8224 0.8224
1.1837 1.0181 0.9758 0.9758 0.7988 0.7988 0.0110 0.6364 0.5366 0.5366
0.4143 0.4143 0.5605 0.4778 0.4778 0.1044 0.4037 0.3625 0.3625 0.3453
0.1662 0.1764 0.1838 0.2062 0.2062 0.2988 0.2988 0.2871 0.2730 0.2415
0.2617 0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.72380856
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402455.62739884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24502960
PAW double counting = 61684.49848138 -60063.49906625
entropy T*S EENTRO = -0.00023461
eigenvalues EBANDS = -2433.01199352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94909575 eV
energy without entropy = -415.94886113 energy(sigma->0) = -415.94901754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17871
total energy-change (2. order) :-0.1195546E+00 (-0.1467671E-01)
number of electron 674.0000010 magnetization 1.4640615
augmentation part 200.3567849 magnetization 1.2907503
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.022348 electrons x Angstroem
Tr[quadrupol] -14400.139886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.521136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36285E+00 rms(broyden)= 0.36282E+00
rms(prec ) = 0.42651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
2.9034 1.1040 1.9214 1.3886 1.3886 1.6524 1.5200 1.5200 0.8239 0.8239
1.2256 1.0357 1.0357 1.0056 0.7029 0.7029 0.7359 0.7359 0.6857 0.4164
0.4164 0.0050 0.5312 0.5312 0.4778 0.1058 0.3770 0.3770 0.3670 0.3670
0.1660 0.3456 0.1764 0.1838 0.2067 0.2067 0.2434 0.2477 0.2477 0.3058
0.2586 0.2734 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17339229
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402392.34242923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23145401
PAW double counting = 61712.73140694 -60091.72918603
entropy T*S EENTRO = -0.00024374
eigenvalues EBANDS = -2511.85532253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06865034 eV
energy without entropy = -416.06840660 energy(sigma->0) = -416.06856910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17875
total energy-change (2. order) :-0.1100977E+00 (-0.1378325E-01)
number of electron 674.0000010 magnetization 1.0585150
augmentation part 200.3547398 magnetization 0.8695787
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.144165 electrons x Angstroem
Tr[quadrupol] -14398.473188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction 9.812912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27196E+00 rms(broyden)= 0.27189E+00
rms(prec ) = 0.31642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.6056 0.9710 1.4468 1.4468 1.6778 1.3729 1.3729 1.2637 0.7526 0.7526
0.9817 0.9380 0.9380 0.8398 0.8398 0.8609 0.6976 0.6976 0.4601 0.4601
0.0184 0.5999 0.1045 0.3797 0.3797 0.4049 0.4049 0.1773 0.1869 0.3564
0.2095 0.2095 0.3148 0.3148 0.2337 0.2521 0.2535 0.2863 0.2804 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.46457449
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402357.05779446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13561830
PAW double counting = 61732.66674703 -60111.62766624
entropy T*S EENTRO = -0.00017282
eigenvalues EBANDS = -2555.48233226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17874802 eV
energy without entropy = -416.17857519 energy(sigma->0) = -416.17869041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17888
total energy-change (2. order) :-0.2029046E+00 (-0.6597504E-02)
number of electron 674.0000010 magnetization 0.9818122
augmentation part 200.3077847 magnetization 0.8647864
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.016823 electrons x Angstroem
Tr[quadrupol] -14399.190247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.044728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22171E+00 rms(broyden)= 0.22168E+00
rms(prec ) = 0.24723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
2.6530 1.5121 1.5121 0.8255 1.6864 1.3835 1.3835 0.7554 0.7554 1.1423
1.1423 0.8340 0.8340 0.9697 0.9697 0.9302 0.4664 0.4664 0.6598 0.6598
0.6324 0.0324 0.0949 0.4209 0.4209 0.3672 0.3672 0.3795 0.3561 0.1777
0.1859 0.3148 0.3148 0.2082 0.2082 0.2953 0.2793 0.2699 0.2526 0.2526
0.2297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69699065
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402382.96448578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74258353
PAW double counting = 61724.60651722 -60103.47960700
entropy T*S EENTRO = 0.00006455
eigenvalues EBANDS = -2520.70599373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38165261 eV
energy without entropy = -416.38171716 energy(sigma->0) = -416.38167413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17587
total energy-change (2. order) :-0.1332985E+00 (-0.2473995E-02)
number of electron 674.0000010 magnetization 0.9086859
augmentation part 200.2836226 magnetization 0.8202091
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.086357 electrons x Angstroem
Tr[quadrupol] -14400.048260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -5.362771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22656E+00 rms(broyden)= 0.22656E+00
rms(prec ) = 0.24090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
2.7112 1.5653 1.5653 1.6884 0.7174 1.4064 1.4064 1.2410 1.2410 0.7432
0.7432 1.0092 1.0092 0.8261 0.8261 0.7756 0.6459 0.6459 0.6665 0.4452
0.4452 0.6002 0.0393 0.0981 0.3823 0.3823 0.4109 0.3896 0.3568 0.1781
0.1862 0.2065 0.2065 0.2192 0.2326 0.2542 0.2568 0.2820 0.2820 0.3218
0.3089 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28928155
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402407.55451210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48722526
PAW double counting = 61709.26658633 -60088.11771494
entropy T*S EENTRO = 0.00049714
eigenvalues EBANDS = -2489.60859229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51495110 eV
energy without entropy = -416.51544824 energy(sigma->0) = -416.51511681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17544
total energy-change (2. order) :-0.4551334E-01 (-0.2582041E-02)
number of electron 674.0000010 magnetization 0.8412730
augmentation part 200.2547931 magnetization 0.7774098
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.213364 electrons x Angstroem
Tr[quadrupol] -14401.223046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001332 eV
added-field ion interaction -13.249894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23585E+00 rms(broyden)= 0.23585E+00
rms(prec ) = 0.24383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
2.7683 1.4281 1.4281 1.6883 0.7165 1.3955 1.3955 1.2851 1.2851 0.7781
0.7781 0.9449 0.9449 0.9975 0.9975 0.7708 0.7708 0.6761 0.6761 0.6348
0.4107 0.4107 0.0321 0.5208 0.1096 0.3631 0.3631 0.3827 0.3709 0.3505
0.1804 0.1804 0.1979 0.1979 0.2034 0.3150 0.3150 0.2300 0.2831 0.2831
0.2553 0.2553 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.40104476
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402440.10478319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34089390
PAW double counting = 61697.41956492 -60076.25499490
entropy T*S EENTRO = 0.00038214
eigenvalues EBANDS = -2449.08485001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56046444 eV
energy without entropy = -416.56084658 energy(sigma->0) = -416.56059182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17367
total energy-change (2. order) :-0.1697830E-01 (-0.1871005E-02)
number of electron 674.0000010 magnetization 0.8126384
augmentation part 200.2309232 magnetization 0.7715799
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.328360 electrons x Angstroem
Tr[quadrupol] -14402.320225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003154 eV
added-field ion interaction -20.391135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24182E+00 rms(broyden)= 0.24182E+00
rms(prec ) = 0.24732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.8538 1.7980 1.7980 1.7947 0.9709 0.9709 1.4480 0.5021 1.2878 1.2878
1.2218 1.1531 0.7227 0.7227 0.9834 0.8679 0.8679 0.7070 0.3916 0.3916
0.6571 0.5926 0.5926 0.0358 0.1266 0.3702 0.3702 0.3795 0.3795 0.1699
0.1880 0.1880 0.1807 0.2055 0.3509 0.3278 0.3278 0.2339 0.3027 0.2558
0.2558 0.2896 0.2896 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.25798176
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402469.91877362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25815200
PAW double counting = 61689.75037450 -60068.58049017
entropy T*S EENTRO = 0.00062215
eigenvalues EBANDS = -2412.06758730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57744274 eV
energy without entropy = -416.57806489 energy(sigma->0) = -416.57765012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16895
total energy-change (2. order) :-0.4051573E-02 (-0.1075434E-02)
number of electron 674.0000010 magnetization 0.8971982
augmentation part 200.2088639 magnetization 0.8672206
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.427839 electrons x Angstroem
Tr[quadrupol] -14403.626173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005355 eV
added-field ion interaction -18.909720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24296E+00 rms(broyden)= 0.24296E+00
rms(prec ) = 0.24719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
1.1640 1.1640 1.8981 1.8981 1.6006 1.6006 1.5508 0.7192 0.7192 1.1861
1.1861 1.0938 0.9457 0.9457 0.1175 0.8925 0.4896 0.4896 0.6914 0.6914
0.6879 0.5567 0.4308 0.4308 0.1363 0.3674 0.3674 0.1704 0.1816 0.1942
0.2027 0.2128 0.3472 0.2475 0.2475 0.2653 0.3226 0.3061 0.3061 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.73719547
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402495.44184837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22098225
PAW double counting = 61683.70624649 -60062.53012724
entropy T*S EENTRO = 0.00069605
eigenvalues EBANDS = -2387.99691690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58149431 eV
energy without entropy = -416.58219036 energy(sigma->0) = -416.58172633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16488
total energy-change (2. order) :-0.6870199E-02 (-0.4739348E-03)
number of electron 674.0000010 magnetization 0.9400190
augmentation part 200.1864508 magnetization 0.8957299
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.488072 electrons x Angstroem
Tr[quadrupol] -14404.560788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006969 eV
added-field ion interaction -17.203295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21347E+00 rms(broyden)= 0.21347E+00
rms(prec ) = 0.22001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
1.9628 1.9628 1.0840 1.0840 1.6009 1.6009 1.5467 0.8518 0.8518 1.1573
1.1573 1.1133 0.9775 0.9775 0.8975 0.0882 0.5212 0.5212 0.6902 0.6902
0.6848 0.5673 0.4313 0.4313 0.1496 0.3987 0.3648 0.3648 0.3645 0.1677
0.1827 0.2000 0.2000 0.2122 0.3246 0.2983 0.2983 0.2973 0.2511 0.2511
0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.44200715
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402512.44421499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20089056
PAW double counting = 61682.80935087 -60061.62270947
entropy T*S EENTRO = 0.00118789
eigenvalues EBANDS = -2372.69715446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58836451 eV
energy without entropy = -416.58955240 energy(sigma->0) = -416.58876047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) : 0.1050552E-01 (-0.4762833E-04)
number of electron 674.0000010 magnetization 1.1061166
augmentation part 200.1869797 magnetization 1.0525762
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.484071 electrons x Angstroem
Tr[quadrupol] -14404.263366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006855 eV
added-field ion interaction -21.395104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19953E+00 rms(broyden)= 0.19953E+00
rms(prec ) = 0.20614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7141
2.2242 2.0110 1.2188 1.2188 1.6109 1.6109 1.2349 1.2349 1.5439 1.2068
1.2068 1.1419 0.9901 0.9901 0.8852 0.5475 0.5475 0.6994 0.6994 0.6127
0.6127 0.0102 0.5230 0.4281 0.4281 0.3661 0.3661 0.3220 0.3220 0.3461
0.1668 0.1668 0.3233 0.1832 0.2024 0.2024 0.2971 0.2971 0.2262 0.2527
0.2527 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.25031183
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402510.38933891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21304171
PAW double counting = 61683.61865618 -60062.42747716
entropy T*S EENTRO = 0.00089994
eigenvalues EBANDS = -2370.56623051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57785899 eV
energy without entropy = -416.57875893 energy(sigma->0) = -416.57815897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16920
total energy-change (2. order) :-0.4249124E-01 (-0.2161855E-02)
number of electron 674.0000010 magnetization 1.0302764
augmentation part 200.1825956 magnetization 0.9361579
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.469118 electrons x Angstroem
Tr[quadrupol] -14403.752913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006438 eV
added-field ion interaction -23.533518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15330E+00 rms(broyden)= 0.15329E+00
rms(prec ) = 0.16189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7380
2.8973 2.0178 2.0178 1.2731 1.2731 1.5953 1.5953 1.0982 1.0982 1.2225
1.2225 1.1255 1.0585 1.0585 0.8980 0.5252 0.5252 0.7706 0.6729 0.6729
0.6963 0.0387 0.4773 0.4773 0.4516 0.4516 0.3690 0.3458 0.3458 0.3351
0.3351 0.1653 0.1694 0.1839 0.2002 0.2002 0.3145 0.2970 0.2278 0.2679
0.2532 0.2532 0.2598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11231515
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402502.24716044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15560762
PAW double counting = 61684.01932275 -60062.80222045
entropy T*S EENTRO = 0.00081945
eigenvalues EBANDS = -2376.58131225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62035023 eV
energy without entropy = -416.62116968 energy(sigma->0) = -416.62062338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17475
total energy-change (2. order) :-0.1058586E+00 (-0.1616896E-02)
number of electron 674.0000010 magnetization 0.8859426
augmentation part 200.1853171 magnetization 0.7708297
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.401290 electrons x Angstroem
Tr[quadrupol] -14402.616610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004711 eV
added-field ion interaction -16.539026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89449E-01 rms(broyden)= 0.89443E-01
rms(prec ) = 0.96115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
3.3560 2.0865 2.0865 1.3096 1.3096 1.6190 1.6190 1.0650 1.0650 1.2225
1.2225 1.1237 1.1237 1.0972 0.8746 0.8746 0.7212 0.5217 0.5217 0.6630
0.6017 0.6017 0.0478 0.5370 0.4319 0.4319 0.3757 0.3757 0.3684 0.3240
0.3240 0.3376 0.1655 0.1697 0.1797 0.2005 0.2005 0.3143 0.2936 0.2598
0.2544 0.2544 0.2491 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.10853436
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402474.09445822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02468396
PAW double counting = 61699.91468436 -60078.65785482
entropy T*S EENTRO = 0.00051171
eigenvalues EBANDS = -2411.74458815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72620886 eV
energy without entropy = -416.72672057 energy(sigma->0) = -416.72637943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16796
total energy-change (2. order) :-0.1037283E+00 (-0.8348297E-03)
number of electron 674.0000010 magnetization 0.7159698
augmentation part 200.1857262 magnetization 0.6209139
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.383993 electrons x Angstroem
Tr[quadrupol] -14402.208293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004314 eV
added-field ion interaction -12.389073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69244E-01 rms(broyden)= 0.69233E-01
rms(prec ) = 0.71683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
3.5422 1.9481 1.9481 1.5092 1.5092 0.9989 0.9989 1.2638 1.1704 1.1704
1.1495 0.9780 0.9208 0.7713 0.6934 0.6934 0.6548 0.6548 0.0597 0.5412
0.5412 0.5168 0.4374 0.4374 0.3677 0.3677 0.3472 0.1651 0.1685 0.1816
0.2079 0.2109 0.2109 0.3201 0.2993 0.2993 0.2547 0.2547 0.2611 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.25888441
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402464.12954625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90248969
PAW double counting = 61707.99339340 -60086.73163090
entropy T*S EENTRO = 0.00044791
eigenvalues EBANDS = -2425.84625332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82993711 eV
energy without entropy = -416.83038502 energy(sigma->0) = -416.83008641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16365
total energy-change (2. order) :-0.9174782E-01 (-0.5882512E-03)
number of electron 674.0000010 magnetization 0.5278509
augmentation part 200.1803089 magnetization 0.4512989
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.392894 electrons x Angstroem
Tr[quadrupol] -14402.019752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004516 eV
added-field ion interaction -11.504017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36776E-01 rms(broyden)= 0.36766E-01
rms(prec ) = 0.39298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7402
3.5745 2.2835 1.8934 1.5040 1.5040 1.0126 1.0126 1.2142 1.1537 1.1537
1.1336 1.1336 0.8941 0.8941 0.6897 0.6897 0.7239 0.6573 0.5747 0.5747
0.0732 0.5171 0.4624 0.4624 0.4004 0.3688 0.3688 0.3446 0.1647 0.1712
0.1804 0.2072 0.2072 0.2072 0.3182 0.3040 0.2820 0.2548 0.2548 0.2610
0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.14373832
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402460.09866527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79900366
PAW double counting = 61718.22757655 -60096.96027022
entropy T*S EENTRO = 0.00055248
eigenvalues EBANDS = -2430.75589840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92168493 eV
energy without entropy = -416.92223741 energy(sigma->0) = -416.92186909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16019
total energy-change (2. order) :-0.5641979E-01 (-0.3558202E-03)
number of electron 674.0000010 magnetization 0.2957103
augmentation part 200.1786335 magnetization 0.2431842
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.394059 electrons x Angstroem
Tr[quadrupol] -14401.666830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004543 eV
added-field ion interaction -10.362403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23785E-01 rms(broyden)= 0.23780E-01
rms(prec ) = 0.24723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
3.5277 2.8702 1.8962 1.4692 1.4692 1.3667 1.3667 1.0175 1.0175 1.2143
1.1384 1.1384 0.9278 0.9278 0.7911 0.6875 0.6875 0.6417 0.6314 0.5712
0.5712 0.0750 0.4663 0.4663 0.4634 0.3702 0.3702 0.3441 0.1647 0.1712
0.1808 0.2066 0.2066 0.2067 0.3246 0.3158 0.3028 0.2524 0.2524 0.2763
0.2603 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.28532490
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402452.64416603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73028194
PAW double counting = 61723.80603928 -60102.53367942
entropy T*S EENTRO = 0.00050542
eigenvalues EBANDS = -2439.34468876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97810472 eV
energy without entropy = -416.97861014 energy(sigma->0) = -416.97827319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15508
total energy-change (2. order) :-0.4041470E-01 (-0.3108733E-03)
number of electron 674.0000010 magnetization 0.2113974
augmentation part 200.1760475 magnetization 0.1922777
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.409597 electrons x Angstroem
Tr[quadrupol] -14401.562205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004908 eV
added-field ion interaction -10.770999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26405E-01 rms(broyden)= 0.26403E-01
rms(prec ) = 0.27979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7688
3.4086 3.4086 1.8998 1.5261 1.5261 1.4496 1.4496 0.9846 0.9846 1.2378
1.1367 1.1367 0.9320 0.8805 0.8805 0.6873 0.6873 0.6337 0.6337 0.6136
0.5965 0.5040 0.5040 0.0754 0.4136 0.4136 0.3696 0.3696 0.1646 0.1702
0.1802 0.2044 0.2044 0.2077 0.3417 0.3210 0.3147 0.2971 0.2532 0.2532
0.2763 0.2603 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87636374
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402451.44956991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68915906
PAW double counting = 61727.63169350 -60106.36061555
entropy T*S EENTRO = 0.00047669
eigenvalues EBANDS = -2440.12830489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01851942 eV
energy without entropy = -417.01899610 energy(sigma->0) = -417.01867831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13905
total energy-change (2. order) :-0.2785341E-01 (-0.1174504E-03)
number of electron 674.0000010 magnetization 0.1363903
augmentation part 200.1754713 magnetization 0.1259392
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.412139 electrons x Angstroem
Tr[quadrupol] -14401.445914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004969 eV
added-field ion interaction -10.837843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28012E-01 rms(broyden)= 0.28011E-01
rms(prec ) = 0.29704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7792
3.6909 3.5869 1.8321 1.5176 1.5176 1.4815 1.4815 0.9942 0.9942 1.2421
1.2022 1.2022 1.0151 0.8702 0.8702 0.6936 0.6936 0.7475 0.6474 0.6474
0.5492 0.5492 0.5651 0.0753 0.4317 0.4317 0.3686 0.3686 0.1645 0.1696
0.1798 0.2069 0.2058 0.2058 0.3425 0.3342 0.3110 0.3184 0.2536 0.2536
0.2762 0.2720 0.2605 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.80945865
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402449.77828794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66410654
PAW double counting = 61727.33146174 -60106.06134723
entropy T*S EENTRO = 0.00056925
eigenvalues EBANDS = -2441.73461178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04637282 eV
energy without entropy = -417.04694207 energy(sigma->0) = -417.04656257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13256
total energy-change (2. order) :-0.2168290E-01 (-0.1010712E-03)
number of electron 674.0000010 magnetization 0.0550246
augmentation part 200.1781674 magnetization 0.0491482
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.411816 electrons x Angstroem
Tr[quadrupol] -14401.367142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004961 eV
added-field ion interaction -10.829353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25704E-01 rms(broyden)= 0.25701E-01
rms(prec ) = 0.26779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
4.3607 2.6276 1.4786 1.2222 1.2222 1.3698 1.3698 1.2628 1.0198 1.0198
0.9876 0.9876 0.9723 0.9142 0.7908 0.7908 0.6914 0.6111 0.6111 0.5962
0.1150 0.4954 0.4198 0.4025 0.4025 0.3793 0.1650 0.1740 0.1812 0.2020
0.2175 0.2197 0.3218 0.3218 0.3203 0.3053 0.2726 0.2591 0.2591 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.81795644
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402448.18005788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64547801
PAW double counting = 61726.56830449 -60105.30256172
entropy T*S EENTRO = 0.00050819
eigenvalues EBANDS = -2443.33996120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06805572 eV
energy without entropy = -417.06856392 energy(sigma->0) = -417.06822512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) :-0.2240714E-01 (-0.1038610E-03)
number of electron 674.0000010 magnetization -0.0096250
augmentation part 200.1809895 magnetization -0.0048763
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.409642 electrons x Angstroem
Tr[quadrupol] -14401.319442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004909 eV
added-field ion interaction -10.772196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16745E-01 rms(broyden)= 0.16744E-01
rms(prec ) = 0.17431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
5.2152 3.1000 1.2400 1.2400 1.4191 1.4191 1.3790 1.2841 0.9801 0.9801
1.0255 0.9592 0.9592 0.9290 0.7697 0.7697 0.7331 0.6363 0.6363 0.5855
0.5042 0.4648 0.1154 0.3935 0.3935 0.3772 0.3772 0.1649 0.1787 0.1787
0.1998 0.2188 0.2188 0.3435 0.3289 0.3165 0.3034 0.2722 0.2582 0.2582
0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87516603
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402447.53904509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63110125
PAW double counting = 61725.51540297 -60104.25344338
entropy T*S EENTRO = 0.00051159
eigenvalues EBANDS = -2444.04243417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09046286 eV
energy without entropy = -417.09097446 energy(sigma->0) = -417.09063339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13095
total energy-change (2. order) :-0.3304997E-01 (-0.8014919E-04)
number of electron 674.0000010 magnetization -0.0662753
augmentation part 200.1795060 magnetization -0.0544787
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.412891 electrons x Angstroem
Tr[quadrupol] -14401.233640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004987 eV
added-field ion interaction -10.857631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14392E-01 rms(broyden)= 0.14390E-01
rms(prec ) = 0.15037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
6.4186 3.2261 1.4644 1.4644 1.2348 1.2348 1.3927 1.3080 0.9893 0.9893
1.0720 1.0202 1.0202 0.8331 0.8331 0.8241 0.8241 0.6828 0.6034 0.6034
0.6117 0.4876 0.1156 0.3966 0.3966 0.3910 0.3826 0.1651 0.1752 0.1805
0.1979 0.2162 0.2162 0.3347 0.3319 0.3167 0.3030 0.2818 0.2496 0.2718
0.2600 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.78965238
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402446.61760141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60006357
PAW double counting = 61726.03126588 -60104.76806581
entropy T*S EENTRO = 0.00050862
eigenvalues EBANDS = -2444.88161400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12351283 eV
energy without entropy = -417.12402145 energy(sigma->0) = -417.12368237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12947
total energy-change (2. order) :-0.4497729E-01 (-0.1080073E-03)
number of electron 674.0000010 magnetization -0.0745736
augmentation part 200.1793125 magnetization -0.0568011
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.414057 electrons x Angstroem
Tr[quadrupol] -14400.415376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005016 eV
added-field ion interaction -24.477537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11683E-01
rms(prec ) = 0.12129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
7.0954 3.3236 1.5261 1.5261 1.2322 1.2322 1.4069 1.0160 1.0160 1.2894
1.2894 0.9943 0.9943 0.9201 0.9201 0.7793 0.7793 0.7132 0.6094 0.6094
0.6196 0.5259 0.1163 0.4317 0.4037 0.4037 0.3797 0.3797 0.1651 0.1754
0.1912 0.1801 0.2155 0.2155 0.3407 0.3291 0.3163 0.2974 0.2493 0.2604
0.2604 0.2722 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.16971784
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402444.81609564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55868676
PAW double counting = 61726.13645447 -60104.87282769
entropy T*S EENTRO = 0.00049524
eigenvalues EBANDS = -2433.06719904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16849012 eV
energy without entropy = -417.16898536 energy(sigma->0) = -417.16865520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.3899729E-01 (-0.4439006E-04)
number of electron 674.0000010 magnetization -0.0666636
augmentation part 200.1800199 magnetization -0.0499791
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.414282 electrons x Angstroem
Tr[quadrupol] -14400.013748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005021 eV
added-field ion interaction -30.671129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89190E-02 rms(broyden)= 0.89165E-02
rms(prec ) = 0.93084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
7.6670 3.4665 2.1020 1.5141 1.4310 1.4310 1.2642 1.2642 1.3120 0.9805
0.9805 1.1250 0.9035 0.9035 0.9380 0.8467 0.8467 0.7127 0.7014 0.6225
0.5617 0.5617 0.4777 0.1173 0.4056 0.4056 0.1651 0.1731 0.1802 0.1910
0.2152 0.2152 0.3862 0.3862 0.3476 0.3476 0.3163 0.3262 0.2993 0.2722
0.2476 0.2595 0.2595 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.97612049
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402443.26163876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52331898
PAW double counting = 61724.98013842 -60103.71590100
entropy T*S EENTRO = 0.00048999
eigenvalues EBANDS = -2428.43229348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20748742 eV
energy without entropy = -417.20797741 energy(sigma->0) = -417.20765075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.2563289E-01 (-0.3076208E-04)
number of electron 674.0000010 magnetization -0.0472693
augmentation part 200.1805443 magnetization -0.0348354
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.413399 electrons x Angstroem
Tr[quadrupol] -14399.906544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005000 eV
added-field ion interaction -31.839130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67955E-02 rms(broyden)= 0.67949E-02
rms(prec ) = 0.75816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
7.3149 3.6630 2.5545 1.1404 1.1404 1.4944 1.2703 1.2703 1.2755 1.1437
1.1437 0.9356 0.9356 0.8489 0.8489 0.7720 0.7720 0.5973 0.5973 0.0949
0.4812 0.4812 0.4090 0.4090 0.3802 0.3666 0.1648 0.1806 0.1806 0.1947
0.3271 0.3097 0.3069 0.2961 0.2275 0.2275 0.2716 0.2598 0.2598 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.80814159
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402442.55126063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49881397
PAW double counting = 61723.76150788 -60102.49738550
entropy T*S EENTRO = 0.00052808
eigenvalues EBANDS = -2427.97574364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23312031 eV
energy without entropy = -417.23364839 energy(sigma->0) = -417.23329634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) :-0.9318572E-02 (-0.1800966E-04)
number of electron 674.0000010 magnetization -0.0344184
augmentation part 200.1804085 magnetization -0.0263618
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.411875 electrons x Angstroem
Tr[quadrupol] -14400.055624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004963 eV
added-field ion interaction -28.035133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56861E-02 rms(broyden)= 0.56852E-02
rms(prec ) = 0.72558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
7.8608 4.2091 2.6461 1.1362 1.1362 1.4837 1.3464 1.3464 1.2574 1.2574
1.2659 0.9580 0.9580 0.9060 0.7466 0.7466 0.7793 0.6960 0.5892 0.0887
0.5033 0.4908 0.4087 0.4087 0.3868 0.3734 0.3662 0.1652 0.1802 0.1802
0.1937 0.2266 0.2266 0.3185 0.3069 0.3018 0.2461 0.2602 0.2602 0.2716
0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.61217462
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402442.08466199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48744588
PAW double counting = 61722.10713481 -60100.84078073
entropy T*S EENTRO = 0.00050056
eigenvalues EBANDS = -2432.24652998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24243889 eV
energy without entropy = -417.24293945 energy(sigma->0) = -417.24260574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8532
total energy-change (2. order) :-0.2189226E-02 (-0.6335856E-05)
number of electron 674.0000010 magnetization -0.0167500
augmentation part 200.1812467 magnetization -0.0125626
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.408848 electrons x Angstroem
Tr[quadrupol] -14400.109156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004890 eV
added-field ion interaction -25.389432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24998E-02 rms(broyden)= 0.24993E-02
rms(prec ) = 0.28579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
7.9006 5.6243 2.6709 1.1653 1.1653 1.5642 1.5642 1.2723 1.2723 1.2741
1.0933 0.9881 0.9881 0.9784 0.7477 0.7477 0.7775 0.6891 0.6106 0.5951
0.5075 0.4956 0.0984 0.3958 0.3958 0.3845 0.3756 0.1652 0.1796 0.1796
0.1938 0.3465 0.2237 0.2255 0.3179 0.3090 0.2978 0.2461 0.2589 0.2589
0.2716 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.25794902
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402440.76772611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48393979
PAW double counting = 61721.50549261 -60100.23893650
entropy T*S EENTRO = 0.00051949
eigenvalues EBANDS = -2436.20814437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24462811 eV
energy without entropy = -417.24514761 energy(sigma->0) = -417.24480128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7343
total energy-change (2. order) :-0.1143722E-02 (-0.2164362E-05)
number of electron 674.0000010 magnetization -0.0100072
augmentation part 200.1813779 magnetization -0.0089900
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.408221 electrons x Angstroem
Tr[quadrupol] -14400.210693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004875 eV
added-field ion interaction -22.914526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19060E-02 rms(broyden)= 0.19055E-02
rms(prec ) = 0.21655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
7.9529 5.7542 2.6910 1.2025 1.2025 1.6021 1.6021 1.2980 1.2980 1.2830
1.0678 1.0678 0.9844 0.9844 0.7610 0.7610 0.8102 0.7461 0.6844 0.5783
0.0862 0.4995 0.4995 0.4099 0.4099 0.4137 0.3752 0.1652 0.1792 0.1792
0.1931 0.3624 0.2133 0.3291 0.3180 0.3115 0.2310 0.2923 0.2458 0.2711
0.2591 0.2591 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.73286975
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402440.47055283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48252991
PAW double counting = 61721.27992366 -60100.01306213
entropy T*S EENTRO = 0.00050133
eigenvalues EBANDS = -2438.98025947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24577183 eV
energy without entropy = -417.24627316 energy(sigma->0) = -417.24593894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6742
total energy-change (2. order) :-0.5266376E-03 (-0.1086073E-05)
number of electron 674.0000010 magnetization -0.0059818
augmentation part 200.1812673 magnetization -0.0058829
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.409227 electrons x Angstroem
Tr[quadrupol] -14400.280723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004899 eV
added-field ion interaction -21.750025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18162E-02 rms(broyden)= 0.18158E-02
rms(prec ) = 0.23091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
7.9933 5.9041 2.6883 1.6924 1.6924 1.6643 1.2276 1.2276 1.2039 1.2039
1.1957 1.1957 0.9831 0.9831 0.8903 0.7565 0.7565 0.7865 0.6869 0.5809
0.5809 0.0825 0.5235 0.4524 0.3984 0.3984 0.3990 0.3585 0.3585 0.1653
0.1800 0.1800 0.1924 0.2027 0.3196 0.3159 0.3159 0.2309 0.2912 0.2713
0.2628 0.2628 0.2460 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.89734641
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402440.76942314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48270352
PAW double counting = 61721.46316314 -60100.19653754
entropy T*S EENTRO = 0.00050515
eigenvalues EBANDS = -2439.84633394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24629847 eV
energy without entropy = -417.24680362 energy(sigma->0) = -417.24646685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6402
total energy-change (2. order) :-0.7421297E-03 (-0.1109451E-05)
number of electron 674.0000010 magnetization -0.0075859
augmentation part 200.1814050 magnetization -0.0080593
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.410229 electrons x Angstroem
Tr[quadrupol] -14400.358484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004923 eV
added-field ion interaction -20.579317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10726E-02 rms(broyden)= 0.10717E-02
rms(prec ) = 0.12616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
8.0771 5.7768 1.8621 1.8621 1.7562 1.1805 1.1805 1.4861 1.4861 1.2550
0.9616 0.9181 0.9181 0.7500 0.7500 0.7634 0.6858 0.6487 0.5490 0.5490
0.0967 0.4554 0.4554 0.4134 0.1658 0.1844 0.1922 0.1993 0.3509 0.3509
0.3510 0.3134 0.3088 0.2920 0.2323 0.2646 0.2498 0.2498 0.2534 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.06803055
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.16474890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48296105
PAW double counting = 61721.61672350 -60100.35080390
entropy T*S EENTRO = 0.00050669
eigenvalues EBANDS = -2440.62198754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24704060 eV
energy without entropy = -417.24754730 energy(sigma->0) = -417.24720950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6134
total energy-change (2. order) :-0.2791646E-03 (-0.5729432E-06)
number of electron 674.0000010 magnetization -0.0045322
augmentation part 200.1814487 magnetization -0.0046374
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.411052 electrons x Angstroem
Tr[quadrupol] -14400.433875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004943 eV
added-field ion interaction -19.394188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10826E-02 rms(broyden)= 0.10820E-02
rms(prec ) = 0.12410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
8.3520 5.8389 2.1542 1.7960 1.7609 1.7609 1.1952 1.1952 1.3829 1.1802
1.0672 0.9477 0.9477 0.7767 0.7767 0.7407 0.6605 0.6605 0.5745 0.5745
0.0895 0.4527 0.4527 0.4332 0.1656 0.1851 0.1920 0.1982 0.3739 0.3669
0.3348 0.3348 0.3034 0.3034 0.2911 0.2325 0.2639 0.2505 0.2505 0.2517
0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.25313967
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.46995282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48270063
PAW double counting = 61721.79146398 -60100.52631198
entropy T*S EENTRO = 0.00051218
eigenvalues EBANDS = -2441.50114937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24731977 eV
energy without entropy = -417.24783194 energy(sigma->0) = -417.24749049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6038
total energy-change (2. order) :-0.2904031E-03 (-0.6430935E-06)
number of electron 674.0000010 magnetization -0.0027198
augmentation part 200.1812156 magnetization -0.0030016
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.412290 electrons x Angstroem
Tr[quadrupol] -14400.445155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004973 eV
added-field ion interaction -19.452606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64544E-03 rms(broyden)= 0.64454E-03
rms(prec ) = 0.72028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9896
8.4883 6.0115 2.5359 1.8079 1.7828 1.7828 1.1975 1.1975 1.2692 1.1465
1.1465 0.9909 0.9909 0.8122 0.8122 0.7240 0.6658 0.6271 0.6271 0.5442
0.5442 0.0893 0.4454 0.4454 0.3928 0.1656 0.1865 0.1921 0.1921 0.3720
0.3394 0.3394 0.2203 0.3226 0.3051 0.2935 0.2882 0.2641 0.2467 0.2524
0.2524 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.19469251
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.80981892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48238814
PAW double counting = 61721.87436217 -60100.60921058
entropy T*S EENTRO = 0.00051444
eigenvalues EBANDS = -2441.10281588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24761017 eV
energy without entropy = -417.24812461 energy(sigma->0) = -417.24778165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4931
total energy-change (2. order) :-0.1776230E-03 (-0.3275219E-06)
number of electron 674.0000010 magnetization -0.0014717
augmentation part 200.1811265 magnetization -0.0019271
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.412677 electrons x Angstroem
Tr[quadrupol] -14400.511649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004982 eV
added-field ion interaction -18.239624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46230E-03 rms(broyden)= 0.46112E-03
rms(prec ) = 0.51462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
8.6269 6.1281 2.6813 1.8030 1.7913 1.7913 1.1877 1.1877 1.2782 1.2782
1.2827 0.9657 0.9657 0.8247 0.8247 0.6933 0.6933 0.6656 0.6475 0.5674
0.5674 0.0902 0.4863 0.4221 0.4221 0.1657 0.1829 0.1829 0.1927 0.2042
0.3709 0.3424 0.3424 0.3399 0.3221 0.3054 0.2873 0.2873 0.2410 0.2648
0.2485 0.2520 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.40766501
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.94394958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48214502
PAW double counting = 61721.91728450 -60100.65205707
entropy T*S EENTRO = 0.00051073
eigenvalues EBANDS = -2442.18166435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24778779 eV
energy without entropy = -417.24829852 energy(sigma->0) = -417.24795804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.1259840E-03 (-0.1661436E-06)
number of electron 674.0000010 magnetization -0.0010240
augmentation part 200.1811558 magnetization -0.0016401
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.412625 electrons x Angstroem
Tr[quadrupol] -14400.509885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004981 eV
added-field ion interaction -18.237318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30938E-03 rms(broyden)= 0.30762E-03
rms(prec ) = 0.33214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
8.8384 6.1619 2.8828 2.0017 1.1606 1.1606 1.6606 1.6606 1.5191 1.5191
1.3336 0.9108 0.9108 0.9312 0.8584 0.7299 0.7299 0.6792 0.6486 0.6000
0.6000 0.0903 0.4921 0.4635 0.4635 0.3902 0.3667 0.3404 0.3404 0.1654
0.1762 0.1807 0.1927 0.2027 0.3275 0.3205 0.3040 0.2886 0.2776 0.2378
0.2648 0.2484 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.40997147
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.92824141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48187888
PAW double counting = 61721.95667889 -60100.69129388
entropy T*S EENTRO = 0.00051402
eigenvalues EBANDS = -2442.19969970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24791378 eV
energy without entropy = -417.24842780 energy(sigma->0) = -417.24808512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4513
total energy-change (2. order) :-0.1677320E-03 (-0.1681052E-06)
number of electron 674.0000010 magnetization -0.0013279
augmentation part 200.1812847 magnetization -0.0019322
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.412271 electrons x Angstroem
Tr[quadrupol] -14400.506118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004972 eV
added-field ion interaction -18.221673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32409E-03 rms(broyden)= 0.32246E-03
rms(prec ) = 0.33697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
9.0903 5.8127 2.9245 2.0449 1.6826 1.6113 1.6113 1.0914 1.0914 1.0682
1.0682 1.0403 0.8580 0.7923 0.7923 0.7856 0.7856 0.6519 0.5708 0.4895
0.0963 0.4176 0.3544 0.3544 0.3905 0.3577 0.1712 0.1749 0.2036 0.2036
0.3372 0.2242 0.2487 0.2487 0.2432 0.2737 0.3205 0.3059 0.3059 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.42562591
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.86080111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48166498
PAW double counting = 61722.00814164 -60100.74268402
entropy T*S EENTRO = 0.00051269
eigenvalues EBANDS = -2442.28281954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24808151 eV
energy without entropy = -417.24859420 energy(sigma->0) = -417.24825241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3492
total energy-change (2. order) :-0.6753197E-04 (-0.5948268E-07)
number of electron 674.0000010 magnetization -0.0015381
augmentation part 200.1813234 magnetization -0.0019876
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.412208 electrons x Angstroem
Tr[quadrupol] -14400.505500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004971 eV
added-field ion interaction -18.218858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29353E-03 rms(broyden)= 0.29175E-03
rms(prec ) = 0.30982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
9.2475 5.8606 3.1261 2.0936 1.6811 1.6166 1.6166 1.1362 1.1362 1.0764
1.0764 1.0373 0.9293 0.7774 0.7774 0.7589 0.7589 0.6685 0.5706 0.4841
0.0962 0.4348 0.3629 0.3629 0.3853 0.3624 0.3624 0.1728 0.1728 0.2040
0.2040 0.2242 0.2358 0.2467 0.2467 0.2713 0.3296 0.3221 0.3078 0.2923
0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.42844155
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.86209011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48151541
PAW double counting = 61722.04285069 -60100.77731106
entropy T*S EENTRO = 0.00051432
eigenvalues EBANDS = -2442.28434778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24814904 eV
energy without entropy = -417.24866336 energy(sigma->0) = -417.24832048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2777
total energy-change (2. order) :-0.4493691E-04 (-0.1787053E-07)
number of electron 674.0000010 magnetization -0.0013493
augmentation part 200.1813085 magnetization -0.0016809
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.412245 electrons x Angstroem
Tr[quadrupol] -14400.569246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004972 eV
added-field ion interaction -16.990544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25602E-03 rms(broyden)= 0.25398E-03
rms(prec ) = 0.29509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
9.3355 5.8774 3.4366 2.1876 1.6726 1.6276 1.6276 1.1058 1.1058 1.0873
1.0873 1.0797 1.0797 0.8394 0.8394 0.8119 0.6985 0.6985 0.5906 0.5906
0.4938 0.0985 0.3991 0.3991 0.3564 0.3564 0.1720 0.1720 0.1882 0.2048
0.2048 0.3596 0.2325 0.2456 0.2456 0.2627 0.3337 0.3231 0.3093 0.3093
0.2908 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.65675557
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.90283838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48145502
PAW double counting = 61722.05918512 -60100.79360980
entropy T*S EENTRO = 0.00051310
eigenvalues EBANDS = -2443.47193254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24819398 eV
energy without entropy = -417.24870708 energy(sigma->0) = -417.24836501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.7574556E-04 (-0.2778240E-07)
number of electron 674.0000010 magnetization -0.0010579
augmentation part 200.1812571 magnetization -0.0012807
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.412508 electrons x Angstroem
Tr[quadrupol] -14400.572600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004978 eV
added-field ion interaction -17.001353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15803E-03 rms(broyden)= 0.15469E-03
rms(prec ) = 0.18361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
9.6341 5.8719 4.0192 2.1611 1.6423 1.6423 1.6972 1.6375 1.0268 1.0268
1.1502 1.1502 1.0660 0.8960 0.8139 0.8139 0.7372 0.7372 0.6738 0.5870
0.4938 0.4652 0.0979 0.3574 0.3574 0.1696 0.1738 0.1738 0.2041 0.2041
0.3748 0.3748 0.3607 0.2316 0.2467 0.2467 0.2614 0.3338 0.3251 0.2827
0.2952 0.3097 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.64593972
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402441.99230810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48135772
PAW double counting = 61722.05702612 -60100.79136673
entropy T*S EENTRO = 0.00051495
eigenvalues EBANDS = -2443.37171133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24826972 eV
energy without entropy = -417.24878467 energy(sigma->0) = -417.24844137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3730
total energy-change (2. order) :-0.7353880E-04 (-0.6531476E-07)
number of electron 674.0000010 magnetization -0.0005924
augmentation part 200.1811838 magnetization -0.0006897
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.412689 electrons x Angstroem
Tr[quadrupol] -14401.013026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004982 eV
added-field ion interaction -8.389698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14655E-03 rms(broyden)= 0.14292E-03
rms(prec ) = 0.15488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
9.7902 5.8654 5.1113 2.4403 1.7449 1.7449 1.8095 1.6631 1.0997 1.0997
1.0714 1.0714 1.0689 0.9586 0.8540 0.7556 0.7556 0.6987 0.6987 0.6402
0.5717 0.4776 0.0980 0.3852 0.3852 0.3680 0.3680 0.1692 0.1735 0.1735
0.1950 0.2042 0.3613 0.2288 0.2424 0.2459 0.3148 0.3148 0.2612 0.2726
0.2877 0.3009 0.3295 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25758997
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402442.08475590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48129299
PAW double counting = 61722.05221758 -60100.78645516
entropy T*S EENTRO = 0.00051415
eigenvalues EBANDS = -2451.89102484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24834326 eV
energy without entropy = -417.24885742 energy(sigma->0) = -417.24851465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.4715507E-04 (-0.2763446E-07)
number of electron 674.0000010 magnetization -0.0005933
augmentation part 200.1811676 magnetization -0.0006668
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.412864 electrons x Angstroem
Tr[quadrupol] -14401.013950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004987 eV
added-field ion interaction -8.393264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19716E-03 rms(broyden)= 0.19449E-03
rms(prec ) = 0.24996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
9.4033 5.3519 5.0372 2.2474 1.8607 1.8607 1.6331 1.4155 1.4155 0.9930
0.9930 0.9004 0.9004 0.8459 0.8275 0.0582 0.6895 0.6603 0.6070 0.5549
0.5549 0.4747 0.4747 0.4052 0.1683 0.1734 0.1787 0.2064 0.2092 0.3720
0.3570 0.2455 0.2543 0.2655 0.2686 0.3267 0.3267 0.3128 0.2946 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25402038
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402442.10865214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48129917
PAW double counting = 61722.04178579 -60100.77598853
entropy T*S EENTRO = 0.00051362
eigenvalues EBANDS = -2451.86364663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24839042 eV
energy without entropy = -417.24890404 energy(sigma->0) = -417.24856162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2446
total energy-change (2. order) :-0.1510633E-04 (-0.7201314E-08)
number of electron 674.0000010 magnetization -0.0005505
augmentation part 200.1812153 magnetization -0.0006203
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.412716 electrons x Angstroem
Tr[quadrupol] -14401.012272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004983 eV
added-field ion interaction -8.390259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80216E-04 rms(broyden)= 0.73419E-04
rms(prec ) = 0.89375E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
9.5533 6.3939 5.1180 2.2442 1.7353 1.7353 1.7084 1.7084 1.3706 0.9934
0.9934 0.9401 0.9401 0.8456 0.7627 0.7049 0.7049 0.6461 0.0577 0.5892
0.5520 0.4493 0.4493 0.4241 0.4038 0.1682 0.1728 0.1779 0.2067 0.2054
0.3577 0.3577 0.2454 0.2577 0.2618 0.2618 0.3254 0.3254 0.2947 0.3015
0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25702917
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402442.07228131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48136133
PAW double counting = 61722.03872296 -60100.77297687
entropy T*S EENTRO = 0.00051356
eigenvalues EBANDS = -2451.90305230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24840552 eV
energy without entropy = -417.24891908 energy(sigma->0) = -417.24857671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2549
total energy-change (2. order) :-0.1762926E-04 (-0.8316477E-08)
number of electron 674.0000010 magnetization -0.0004850
augmentation part 200.1812150 magnetization -0.0005075
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.412800 electrons x Angstroem
Tr[quadrupol] -14401.012866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004985 eV
added-field ion interaction -8.391969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84154E-04 rms(broyden)= 0.77737E-04
rms(prec ) = 0.10537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
9.8361 7.0920 5.1512 2.2930 2.0226 1.6835 1.6835 1.6454 1.3754 1.0767
1.0767 0.9401 0.9401 0.8552 0.7780 0.7780 0.7050 0.0578 0.6414 0.6145
0.5351 0.5284 0.4635 0.4635 0.4141 0.1682 0.1734 0.1734 0.1987 0.2066
0.3685 0.3569 0.2403 0.2478 0.2591 0.2668 0.3311 0.3311 0.3165 0.2786
0.2961 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25531642
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402442.08427814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48136630
PAW double counting = 61722.03491891 -60100.76917762
entropy T*S EENTRO = 0.00051375
eigenvalues EBANDS = -2451.88936070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24842315 eV
energy without entropy = -417.24893690 energy(sigma->0) = -417.24859440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2407
total energy-change (2. order) :-0.7094430E-05 (-0.6223332E-08)
number of electron 674.0000010 magnetization -0.0004850
augmentation part 200.1812150 magnetization -0.0005075
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.412816 electrons x Angstroem
Tr[quadrupol] -14400.950220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004986 eV
added-field ion interaction -9.623961 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02332430
Ewald energy TEWEN = 352453.77164463
-Hartree energ DENC = -402442.08017682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48135900
PAW double counting = 61722.03061844 -60100.76487934
entropy T*S EENTRO = 0.00051364
eigenvalues EBANDS = -2450.66146740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24843025 eV
energy without entropy = -417.24894389 energy(sigma->0) = -417.24860146
--------------------------------------------------------------------------------------------------------
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 -73.7084 2 -73.6956 3 -73.7020 4 -73.6984 5 -73.7133
6 -73.7077 7 -73.7075 8 -73.7112 9 -73.7011 10 -73.6971
11 -73.7029 12 -73.6865 13 -73.6991 14 -73.6834 15 -73.7145
16 -73.7086 17 -74.2142 18 -74.2318 19 -74.2229 20 -74.2173
21 -74.2067 22 -74.2226 23 -74.2231 24 -74.2418 25 -74.2271
26 -74.2155 27 -74.2139 28 -74.2113 29 -74.2208 30 -74.2162
31 -74.2132 32 -74.2348 33 -74.2789 34 -74.2111 35 -74.2471
36 -74.2239 37 -74.1993 38 -74.2061 39 -74.2148 40 -74.2026
41 -74.2350 42 -74.2180 43 -74.2248 44 -74.2294 45 -74.2113
46 -74.2216 47 -74.2285 48 -74.2076 49 -73.9169 50 -73.6575
51 -73.7252 52 -73.6858 53 -73.7383 54 -73.7013 55 -73.7264
56 -73.7115 57 -73.6905 58 -73.7165 59 -73.7008 60 -73.7253
61 -73.7352 62 -73.7376 63 -73.7127 64 -73.7087 65 -40.6085
66 -40.3977 67 -39.5971 68 -39.7334 69 -77.2972 70 -75.9981
71 -77.2161 72 -77.1558 73 -95.3792
E-fermi : -0.0527 XC(G=0): -5.1473 alpha+bet : -5.3981
Fermi energy: -0.0527065263
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9443 1.00000
2 -21.7747 1.00000
3 -21.4667 1.00000
4 -20.5446 1.00000
5 -11.1061 1.00000
6 -9.6625 1.00000
7 -9.5140 1.00000
8 -8.4064 1.00000
9 -8.2950 1.00000
10 -7.8266 1.00000
11 -7.8242 1.00000
12 -7.8201 1.00000
13 -7.8135 1.00000
14 -7.8104 1.00000
15 -7.8077 1.00000
16 -7.4444 1.00000
17 -7.2457 1.00000
18 -7.1891 1.00000
19 -7.1509 1.00000
20 -7.1308 1.00000
21 -6.8975 1.00000
22 -6.8896 1.00000
23 -6.8850 1.00000
24 -6.7802 1.00000
25 -6.7461 1.00000
26 -6.7451 1.00000
27 -6.7409 1.00000
28 -6.7368 1.00000
29 -6.7278 1.00000
30 -6.7258 1.00000
31 -6.7209 1.00000
32 -6.7168 1.00000
33 -6.4801 1.00000
34 -6.2828 1.00000
35 -6.2808 1.00000
36 -6.2688 1.00000
37 -6.0047 1.00000
38 -5.9912 1.00000
39 -5.9894 1.00000
40 -5.9816 1.00000
41 -5.9789 1.00000
42 -5.9758 1.00000
43 -5.9755 1.00000
44 -5.9698 1.00000
45 -5.9672 1.00000
46 -5.9649 1.00000
47 -5.9630 1.00000
48 -5.9614 1.00000
49 -5.9603 1.00000
50 -5.9559 1.00000
51 -5.9518 1.00000
52 -5.8870 1.00000
53 -5.8740 1.00000
54 -5.8709 1.00000
55 -5.8188 1.00000
56 -5.8148 1.00000
57 -5.8115 1.00000
58 -5.8108 1.00000
59 -5.8074 1.00000
60 -5.8014 1.00000
61 -5.6445 1.00000
62 -5.6221 1.00000
63 -5.6204 1.00000
64 -5.6162 1.00000
65 -5.6105 1.00000
66 -5.6068 1.00000
67 -5.5027 1.00000
68 -5.4965 1.00000
69 -5.4914 1.00000
70 -5.4865 1.00000
71 -5.4851 1.00000
72 -5.4824 1.00000
73 -5.1826 1.00000
74 -5.1491 1.00000
75 -5.1450 1.00000
76 -5.1427 1.00000
77 -5.1414 1.00000
78 -5.1393 1.00000
79 -5.0956 1.00000
80 -5.0526 1.00000
81 -5.0490 1.00000
82 -5.0266 1.00000
83 -4.9945 1.00000
84 -4.9811 1.00000
85 -4.9789 1.00000
86 -4.9767 1.00000
87 -4.9703 1.00000
88 -4.9481 1.00000
89 -4.9427 1.00000
90 -4.9398 1.00000
91 -4.9377 1.00000
92 -4.9329 1.00000
93 -4.9295 1.00000
94 -4.8203 1.00000
95 -4.6614 1.00000
96 -4.5509 1.00000
97 -4.5397 1.00000
98 -4.5342 1.00000
99 -4.5274 1.00000
100 -4.5195 1.00000
101 -4.5016 1.00000
102 -4.4992 1.00000
103 -4.4819 1.00000
104 -4.4794 1.00000
105 -4.4792 1.00000
106 -4.4732 1.00000
107 -4.4716 1.00000
108 -4.4680 1.00000
109 -4.4629 1.00000
110 -4.4624 1.00000
111 -4.4595 1.00000
112 -4.4500 1.00000
113 -4.4482 1.00000
114 -4.3881 1.00000
115 -4.3404 1.00000
116 -4.3380 1.00000
117 -4.3335 1.00000
118 -4.3295 1.00000
119 -4.3233 1.00000
120 -4.3086 1.00000
121 -4.0870 1.00000
122 -4.0608 1.00000
123 -4.0515 1.00000
124 -4.0447 1.00000
125 -4.0389 1.00000
126 -4.0315 1.00000
127 -4.0241 1.00000
128 -4.0215 1.00000
129 -4.0034 1.00000
130 -3.9586 1.00000
131 -3.9550 1.00000
132 -3.9453 1.00000
133 -3.9117 1.00000
134 -3.8997 1.00000
135 -3.8888 1.00000
136 -3.8881 1.00000
137 -3.8847 1.00000
138 -3.8717 1.00000
139 -3.8672 1.00000
140 -3.7603 1.00000
141 -3.7484 1.00000
142 -3.7454 1.00000
143 -3.7439 1.00000
144 -3.7398 1.00000
145 -3.7350 1.00000
146 -3.7215 1.00000
147 -3.7207 1.00000
148 -3.7156 1.00000
149 -3.7054 1.00000
150 -3.6108 1.00000
151 -3.6079 1.00000
152 -3.5215 1.00000
153 -3.5134 1.00000
154 -3.5122 1.00000
155 -3.5076 1.00000
156 -3.4984 1.00000
157 -3.4875 1.00000
158 -3.4306 1.00000
159 -3.4186 1.00000
160 -3.4171 1.00000
161 -3.4049 1.00000
162 -3.2657 1.00000
163 -3.2620 1.00000
164 -3.2555 1.00000
165 -3.2553 1.00000
166 -3.2475 1.00000
167 -3.2372 1.00000
168 -3.2286 1.00000
169 -3.1626 1.00000
170 -3.1573 1.00000
171 -3.1531 1.00000
172 -3.1483 1.00000
173 -3.1408 1.00000
174 -3.1370 1.00000
175 -3.1313 1.00000
176 -3.1027 1.00000
177 -3.0986 1.00000
178 -3.0874 1.00000
179 -3.0819 1.00000
180 -3.0683 1.00000
181 -3.0656 1.00000
182 -3.0591 1.00000
183 -3.0578 1.00000
184 -3.0542 1.00000
185 -3.0529 1.00000
186 -3.0481 1.00000
187 -3.0434 1.00000
188 -3.0413 1.00000
189 -3.0334 1.00000
190 -3.0328 1.00000
191 -3.0312 1.00000
192 -3.0258 1.00000
193 -3.0221 1.00000
194 -3.0167 1.00000
195 -3.0116 1.00000
196 -2.9887 1.00000
197 -2.9227 1.00000
198 -2.9160 1.00000
199 -2.9105 1.00000
200 -2.9080 1.00000
201 -2.9024 1.00000
202 -2.8908 1.00000
203 -2.8739 1.00000
204 -2.8572 1.00000
205 -2.8454 1.00000
206 -2.8357 1.00000
207 -2.8267 1.00000
208 -2.7991 1.00000
209 -2.7760 1.00000
210 -2.7606 1.00000
211 -2.7578 1.00000
212 -2.7487 1.00000
213 -2.7403 1.00000
214 -2.7277 1.00000
215 -2.7229 1.00000
216 -2.7102 1.00000
217 -2.5884 1.00000
218 -2.4413 1.00000
219 -2.3641 1.00000
220 -2.3559 1.00000
221 -2.3454 1.00000
222 -2.3407 1.00000
223 -2.3343 1.00000
224 -2.3306 1.00000
225 -2.2917 1.00000
226 -2.2874 1.00000
227 -2.2792 1.00000
228 -2.2750 1.00000
229 -2.2720 1.00000
230 -2.2679 1.00000
231 -2.2249 1.00000
232 -2.2211 1.00000
233 -2.2173 1.00000
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spin component 2
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-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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) -37.70295
E6 (eV) : -19.9333
E8 (eV) : -17.7696
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388118.79288387426.41520************ -402.49811 -88.60842 39.85193
Hartree398409.66412397830.09023************ -253.95193 -48.05799 82.99653
E(xc) -2990.64839 -2990.97887 -3010.36337 -0.55785 -0.15836 -0.19728
Local ************************804693.61598 635.68501 135.48440 -121.14017
n-local 306.72734 308.40765 244.97994 -0.70420 -1.14325 -1.03216
augment 3336.43032 3335.60550 3451.45423 0.87759 0.12513 -0.45137
Kinetic 9849.13614 9849.97865 10185.08569 20.68654 0.71673 -1.21693
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67655 -39.62382 -26.65493 0.02415 0.01545 -0.02298
-------------------------------------------------------------------------------------
Total -65.98340 -66.02782 2.35464 -0.43881 -1.62630 -1.21244
in kB -34.18317 -34.20617 1.21984 -0.22733 -0.84252 -0.62811
external pressure = -22.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+01 0.389E+00 0.287E+04 0.988E+00 -.347E+00 -.287E+04 0.200E-01 -.440E-01 -.996E+00 -.199E-03 0.575E-04 -.112E-02
-.438E+00 -.227E+01 0.287E+04 0.444E+00 0.227E+01 -.287E+04 -.464E-02 0.171E-02 -.102E+01 0.315E-03 -.310E-03 -.113E-02
-.596E+00 -.327E+00 0.287E+04 0.585E+00 0.342E+00 -.287E+04 0.494E-02 -.192E-01 -.107E+01 0.844E-04 -.350E-03 -.107E-02
-.135E+00 -.294E+01 0.287E+04 0.121E+00 0.292E+01 -.287E+04 0.103E-01 0.219E-01 -.107E+01 0.825E-04 -.432E-03 -.137E-02
-.265E+00 0.218E+01 0.287E+04 0.260E+00 -.216E+01 -.287E+04 0.111E-01 -.238E-01 -.105E+01 -.897E-04 0.288E-03 -.140E-02
-.730E+00 -.673E+00 0.286E+04 0.713E+00 0.628E+00 -.286E+04 0.131E-01 0.407E-01 -.110E+01 -.329E-03 0.216E-03 -.153E-02
-.143E+01 0.244E+01 0.287E+04 0.140E+01 -.243E+01 -.287E+04 0.269E-01 -.232E-01 -.109E+01 -.363E-03 0.265E-03 -.130E-02
-.417E-01 -.916E+00 0.286E+04 0.208E-01 0.882E+00 -.286E+04 0.180E-01 0.375E-01 -.107E+01 0.282E-03 0.144E-03 -.144E-02
0.149E+00 -.225E+01 0.287E+04 -.176E+00 0.223E+01 -.287E+04 0.315E-01 0.153E-01 -.105E+01 -.355E-03 -.789E-04 -.128E-02
0.539E+00 0.620E+00 0.287E+04 -.550E+00 -.571E+00 -.287E+04 0.124E-01 -.496E-01 -.101E+01 -.749E-04 0.663E-04 -.114E-02
-.394E-01 -.162E+01 0.287E+04 0.347E-01 0.161E+01 -.287E+04 0.704E-02 0.598E-02 -.100E+01 -.439E-04 0.538E-04 -.105E-02
0.822E+00 0.306E+00 0.288E+04 -.839E+00 -.251E+00 -.288E+04 0.154E-01 -.571E-01 -.107E+01 0.188E-03 -.303E-03 -.112E-02
-.169E+00 0.217E+00 0.287E+04 0.176E+00 -.273E+00 -.287E+04 -.444E-02 0.517E-01 -.107E+01 -.280E-03 0.134E-03 -.121E-02
0.291E+00 0.240E+01 0.288E+04 -.293E+00 -.239E+01 -.287E+04 -.902E-03 -.570E-02 -.100E+01 0.170E-03 0.897E-04 -.106E-02
0.706E+00 0.561E+00 0.286E+04 -.692E+00 -.575E+00 -.286E+04 -.113E-01 0.967E-02 -.995E+00 0.330E-03 0.520E-04 -.112E-02
0.139E+01 0.225E+01 0.287E+04 -.138E+01 -.225E+01 -.287E+04 -.547E-02 -.930E-02 -.101E+01 0.283E-03 0.113E-03 -.113E-02
0.272E+00 -.218E+01 0.106E+04 -.280E+00 0.219E+01 -.106E+04 0.940E-02 -.117E-01 -.366E+00 -.207E-03 0.266E-03 -.399E-02
-.265E+01 0.929E-01 0.106E+04 0.266E+01 -.537E-01 -.106E+04 -.143E-01 -.368E-01 -.417E+00 -.250E-03 0.508E-03 -.426E-02
-.287E+01 -.375E+01 0.106E+04 0.290E+01 0.376E+01 -.106E+04 -.346E-01 0.403E-02 -.401E+00 0.119E-03 -.106E-03 -.404E-02
0.316E+01 0.113E+01 0.106E+04 -.314E+01 -.111E+01 -.106E+04 -.178E-02 -.214E-01 -.348E+00 0.274E-03 0.274E-03 -.406E-02
0.366E+00 0.893E+00 0.105E+04 -.346E+00 -.895E+00 -.105E+04 -.219E-01 0.660E-02 -.377E+00 0.331E-03 -.177E-03 -.391E-02
0.364E+01 0.439E+01 0.105E+04 -.348E+01 -.433E+01 -.104E+04 -.160E+00 -.487E-01 -.575E+00 0.597E-03 0.212E-03 -.401E-02
-.566E+00 -.265E+01 0.106E+04 0.602E+00 0.268E+01 -.106E+04 -.339E-01 -.217E-01 -.356E+00 0.531E-03 -.411E-03 -.402E-02
-.667E+00 0.225E+01 0.105E+04 0.749E+00 -.221E+01 -.105E+04 -.737E-01 -.278E-01 -.495E+00 0.151E-03 0.325E-03 -.420E-02
-.360E+01 -.422E+00 0.108E+04 0.359E+01 0.430E+00 -.108E+04 0.161E-01 0.618E-02 -.358E+00 -.227E-03 0.153E-03 -.433E-02
-.456E+00 -.580E+01 0.108E+04 0.437E+00 0.575E+01 -.108E+04 0.272E-01 0.583E-01 -.349E+00 0.231E-03 -.593E-03 -.414E-02
0.328E+01 0.108E+01 0.108E+04 -.330E+01 -.110E+01 -.108E+04 0.200E-01 0.279E-01 -.274E+00 0.205E-03 -.105E-03 -.406E-02
0.272E+01 -.398E+01 0.107E+04 -.276E+01 0.394E+01 -.107E+04 0.457E-01 0.358E-01 -.338E+00 -.144E-03 -.249E-03 -.406E-02
-.349E+01 0.395E+01 0.106E+04 0.344E+01 -.396E+01 -.106E+04 0.643E-01 0.161E-01 -.407E+00 -.627E-03 0.201E-03 -.428E-02
0.358E+00 0.811E+00 0.105E+04 -.403E+00 -.832E+00 -.105E+04 0.526E-01 0.250E-01 -.418E+00 -.526E-03 -.458E-04 -.410E-02
0.117E+01 0.643E+01 0.106E+04 -.122E+01 -.645E+01 -.106E+04 0.445E-01 0.244E-01 -.380E+00 -.116E-03 0.659E-04 -.408E-02
-.365E+00 -.265E+01 0.106E+04 0.344E+00 0.261E+01 -.106E+04 0.259E-01 0.439E-01 -.450E+00 -.333E-03 -.314E-03 -.415E-02
0.133E+02 0.177E+02 -.766E+03 -.131E+02 -.175E+02 0.766E+03 -.241E+00 -.108E+00 -.108E+00 0.143E-03 -.756E-05 -.405E-02
0.138E+02 -.611E+01 -.739E+03 -.138E+02 0.609E+01 0.739E+03 0.554E-01 0.283E-01 0.363E+00 0.911E-04 -.192E-03 -.419E-02
0.863E+01 0.830E+01 -.786E+03 -.857E+01 -.829E+01 0.786E+03 -.286E-01 0.138E-01 0.284E+00 0.464E-03 0.274E-03 -.383E-02
0.216E+01 -.533E+01 -.775E+03 -.218E+01 0.532E+01 0.775E+03 0.219E-01 0.197E-01 0.396E+00 0.691E-05 0.381E-03 -.406E-02
0.175E+01 0.146E+02 -.785E+03 -.177E+01 -.146E+02 0.784E+03 0.270E-01 0.477E-01 0.346E+00 -.231E-03 -.726E-04 -.412E-02
-.406E+01 -.440E+01 -.789E+03 0.407E+01 0.441E+01 0.788E+03 -.593E-02 0.755E-02 0.396E+00 0.543E-04 0.105E-03 -.417E-02
0.243E+01 0.642E+01 -.790E+03 -.244E+01 -.645E+01 0.790E+03 0.134E-01 0.406E-01 0.388E+00 0.593E-03 -.113E-03 -.391E-02
0.669E+01 -.514E+01 -.778E+03 -.667E+01 0.520E+01 0.777E+03 -.121E-01 -.619E-01 0.434E+00 -.421E-03 0.306E-04 -.418E-02
-.149E+02 -.918E+01 -.744E+03 0.149E+02 0.917E+01 0.744E+03 0.163E-03 0.230E-01 0.288E+00 -.700E-04 0.338E-03 -.420E-02
-.912E+01 0.132E+02 -.738E+03 0.917E+01 -.132E+02 0.738E+03 -.558E-01 0.809E-01 0.335E+00 -.455E-03 0.408E-04 -.409E-02
-.187E+01 -.104E+02 -.710E+03 0.192E+01 0.104E+02 0.710E+03 -.432E-01 -.337E-01 0.335E+00 -.243E-04 -.251E-03 -.430E-02
-.941E+01 0.479E+01 -.766E+03 0.946E+01 -.495E+01 0.766E+03 -.561E-01 0.181E+00 0.468E+00 -.159E-03 0.286E-03 -.380E-02
-.671E+01 -.138E+02 -.752E+03 0.666E+01 0.139E+02 0.751E+03 0.530E-01 -.149E+00 0.547E+00 0.438E-03 -.303E-03 -.412E-02
-.131E+01 -.351E+00 -.793E+03 0.132E+01 0.365E+00 0.793E+03 -.347E-02 -.885E-02 0.309E+00 0.183E-03 -.103E-03 -.371E-02
0.390E+01 -.158E+02 -.756E+03 -.392E+01 0.159E+02 0.755E+03 0.256E-01 -.875E-01 0.462E+00 -.687E-04 -.363E-03 -.410E-02
-.301E+01 0.710E+01 -.786E+03 0.302E+01 -.710E+01 0.786E+03 -.283E-02 0.178E-01 0.352E+00 -.540E-03 -.520E-04 -.394E-02
0.130E+02 0.505E+02 -.238E+04 -.138E+02 -.513E+02 0.237E+04 0.902E+00 0.835E+00 0.288E+01 -.887E-04 -.136E-03 -.140E-02
0.226E+02 0.610E+02 -.261E+04 -.227E+02 -.614E+02 0.261E+04 0.118E+00 0.402E+00 0.928E+00 0.797E-04 0.613E-04 -.147E-02
0.651E+02 0.481E+02 -.252E+04 -.658E+02 -.486E+02 0.252E+04 0.708E+00 0.542E+00 0.226E+01 0.152E-03 -.101E-03 -.129E-02
-.183E+02 0.644E+02 -.258E+04 0.184E+02 -.646E+02 0.258E+04 -.456E-01 0.275E+00 0.787E+00 -.286E-03 0.787E-04 -.137E-02
0.189E+02 -.771E+02 -.246E+04 -.189E+02 0.778E+02 0.246E+04 -.496E-01 -.726E+00 0.126E+01 0.392E-05 -.302E-03 -.140E-02
0.760E+01 -.211E+02 -.263E+04 -.767E+01 0.211E+02 0.263E+04 0.869E-01 -.191E-01 0.819E+00 -.205E-03 0.251E-04 -.122E-02
0.458E+02 -.326E+02 -.258E+04 -.461E+02 0.329E+02 0.258E+04 0.280E+00 -.215E+00 0.104E+01 -.102E-03 -.705E-04 -.135E-02
0.558E+01 0.909E+01 -.265E+04 -.559E+01 -.912E+01 0.264E+04 0.130E-01 0.420E-01 0.919E+00 -.215E-03 0.684E-04 -.152E-02
0.158E+02 0.223E+02 -.265E+04 -.158E+02 -.224E+02 0.265E+04 0.385E-01 0.122E+00 0.909E+00 0.230E-03 0.109E-03 -.107E-02
0.698E+01 0.102E+02 -.262E+04 -.698E+01 -.102E+02 0.262E+04 0.105E-01 0.360E-01 0.943E+00 0.898E-04 0.620E-04 -.108E-02
-.206E+02 0.195E+02 -.264E+04 0.206E+02 -.196E+02 0.264E+04 -.611E-02 0.119E+00 0.850E+00 -.280E-04 0.130E-03 -.998E-03
-.710E+02 0.174E+02 -.251E+04 0.718E+02 -.176E+02 0.250E+04 -.773E+00 0.196E+00 0.837E+00 -.143E-03 0.757E-04 -.127E-02
-.843E+01 -.131E+02 -.264E+04 0.852E+01 0.133E+02 0.264E+04 -.881E-01 -.117E+00 0.859E+00 0.238E-03 -.269E-04 -.140E-02
-.397E+02 -.761E+02 -.248E+04 0.401E+02 0.767E+02 0.248E+04 -.433E+00 -.654E+00 0.256E+00 0.123E-03 -.819E-04 -.142E-02
-.463E+01 -.409E+02 -.263E+04 0.464E+01 0.410E+02 0.263E+04 0.256E-02 -.116E+00 0.822E+00 0.183E-03 -.320E-04 -.112E-02
-.275E+02 -.273E+02 -.263E+04 0.276E+02 0.273E+02 0.262E+04 -.453E-01 -.413E-01 0.872E+00 -.241E-04 0.167E-03 -.136E-02
-.674E+02 0.620E+02 -.302E+03 0.729E+02 -.672E+02 0.304E+03 -.571E+01 0.527E+01 -.172E+01 -.149E-04 0.194E-04 0.324E-04
-.488E+02 -.794E+02 -.292E+03 0.523E+02 0.860E+02 0.291E+03 -.369E+01 -.649E+01 0.150E+01 -.132E-04 -.192E-04 0.506E-04
-.466E+02 0.199E+02 -.299E+03 0.546E+02 -.222E+02 0.299E+03 -.785E+01 0.231E+01 0.572E-01 -.213E-04 0.489E-05 0.400E-04
0.167E+02 -.939E+02 -.303E+03 -.169E+02 0.102E+03 0.303E+03 0.989E-01 -.810E+01 0.539E+00 -.827E-05 -.301E-04 0.629E-04
0.490E+00 -.535E+00 -.177E+04 -.398E+02 -.348E+01 0.178E+04 0.393E+02 0.367E+01 -.376E+01 -.701E-04 0.403E-04 0.197E-03
0.168E+03 0.127E+02 -.184E+04 -.205E+03 -.403E+02 0.184E+04 0.367E+02 0.275E+02 -.526E+01 -.948E-04 -.812E-05 0.295E-03
-.299E+03 0.650E+02 -.152E+04 0.345E+03 -.663E+02 0.151E+04 -.454E+02 0.102E+01 0.183E+02 0.263E-04 0.863E-04 0.294E-03
0.148E+03 -.218E+03 -.154E+04 -.175E+03 0.260E+03 0.154E+04 0.274E+02 -.420E+02 0.209E+01 -.209E-04 0.643E-04 0.395E-03
0.718E+02 0.227E+03 -.161E+04 -.750E+02 -.232E+03 0.161E+04 0.311E+01 0.593E+01 -.305E+01 0.117E-04 0.894E-04 0.489E-03
-----------------------------------------------------------------------------------------------
-.445E+02 0.101E+02 -.838E+01 0.568E-12 0.114E-12 -.107E-10 0.445E+02 -.101E+02 0.855E+01 -.187E-03 0.279E-03 -.169E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00564 6.36791 0.01768 0.004339 -0.002199 -0.014156
9.62129 8.76726 0.01142 0.001735 -0.002117 -0.003401
8.23624 6.36792 0.01425 -0.006036 -0.004336 -0.039068
6.84743 8.76922 0.01595 -0.003837 -0.003173 -0.025600
12.39168 3.96558 0.02047 0.006185 -0.009435 -0.020086
11.00852 1.56364 0.02730 -0.003629 -0.004696 -0.017262
9.62199 3.96499 0.01816 -0.000371 -0.006695 -0.031460
2.69476 1.56756 0.02565 -0.002731 0.003151 -0.014927
15.16156 8.76730 0.01887 0.004043 -0.000779 -0.016607
13.77410 6.36749 0.01307 0.001535 0.000051 -0.012475
12.39080 8.76550 0.01751 0.002334 -0.004874 -0.000894
5.46024 6.36775 0.00784 -0.001164 -0.002330 -0.025126
8.23370 1.56099 0.02306 0.002623 -0.003409 -0.014687
6.84938 3.96327 0.01325 -0.003178 -0.003115 -0.017508
5.46258 1.56453 0.02938 0.002581 -0.004004 0.002285
4.07620 3.96350 0.02253 -0.000237 -0.001779 -0.016171
12.39247 7.16360 2.31636 0.001270 -0.001448 0.006661
11.01196 4.76148 2.31146 0.002179 0.003179 -0.021153
9.62487 7.16666 2.30922 -0.002487 0.009804 -0.015745
13.77982 4.76322 2.31135 0.015419 0.004136 0.010284
11.00945 9.56266 2.31990 -0.001075 0.003938 0.009568
4.09054 2.36882 2.33744 0.002883 0.014919 0.007218
8.24156 9.57272 2.30833 0.002095 0.008611 -0.001948
12.40565 2.36499 2.32367 0.008450 0.006573 -0.005388
8.23895 4.76022 2.30033 0.007370 0.015107 -0.029579
6.84847 7.16621 2.29481 0.008124 0.009735 -0.017741
5.46592 4.76099 2.30265 -0.002272 0.009228 0.013767
15.16182 7.16303 2.30370 0.006635 0.000667 -0.000416
9.62368 2.35976 2.31361 0.007559 0.003240 -0.023586
13.77632 9.56416 2.32147 0.007559 0.003291 -0.009662
6.84999 2.36379 2.32210 -0.004384 0.003291 -0.006610
16.55196 9.56749 2.31934 0.004645 0.004165 -0.012900
5.47475 3.16846 4.59746 0.027565 0.033369 0.007708
4.07469 5.56183 4.55133 0.023900 0.008244 -0.002269
2.70242 3.16244 4.59252 0.031224 0.019797 0.000684
12.39300 5.55642 4.57225 0.003563 0.009744 -0.026220
6.84680 0.76003 4.58710 0.008869 0.017239 -0.023522
11.00804 7.96352 4.58065 0.008945 0.020307 -0.034048
4.08180 0.76721 4.58697 0.002429 0.009423 -0.021923
13.78099 7.96970 4.57093 0.008174 -0.002944 -0.015211
9.63427 5.56170 4.55306 0.000258 0.015408 -0.052170
8.24797 3.15420 4.55473 -0.014604 0.029598 -0.024178
6.86025 5.57183 4.53040 0.006954 -0.008153 0.009672
11.02501 3.14596 4.56498 -0.003686 0.028653 -0.044815
8.23556 7.99035 4.54487 0.004574 -0.003152 -0.033396
1.31351 0.76936 4.58580 0.009622 0.004532 -0.030479
5.46565 7.97935 4.55391 0.003301 -0.006624 -0.026041
9.62593 0.76235 4.58324 0.005466 0.012713 -0.039665
6.84420 3.96060 6.81472 0.032851 -0.000538 0.043042
5.45765 1.54941 6.89494 0.010372 0.011003 0.000868
4.05263 3.97802 6.88164 0.042505 0.021144 0.067383
8.23881 1.55299 6.87198 0.024709 0.023344 -0.005194
5.46927 6.39525 6.79229 0.029846 0.000884 0.038176
15.16361 8.76770 6.88427 0.015731 0.015468 -0.019711
13.76830 6.37626 6.84715 0.012993 0.014462 0.026246
12.39411 8.76393 6.88822 0.007007 0.017767 -0.009401
2.69097 1.56044 6.89706 0.015376 0.013530 -0.007884
12.39350 3.96127 6.88378 0.011162 0.020853 -0.021939
11.01116 1.55709 6.89117 0.002863 0.021338 -0.024745
9.66287 3.95958 6.81654 -0.009164 0.025282 -0.008446
9.62842 8.77590 6.88301 -0.001106 0.000128 -0.029119
8.27120 6.41166 6.79200 -0.008475 -0.017513 0.029374
6.85561 8.77573 6.87688 0.008076 -0.002483 -0.038494
11.01631 6.36802 6.88136 0.003241 0.014153 -0.043520
8.24007 3.84578 9.25649 -0.197510 0.140591 -0.160458
8.01565 5.32593 8.84570 -0.138107 0.067575 -0.069690
5.55888 4.77227 9.42046 0.096050 0.001165 0.023736
4.62983 5.99900 9.35950 -0.107545 -0.036760 -0.036783
7.51891 4.48946 9.04798 -0.078640 -0.346625 0.148731
4.61240 5.02259 9.42992 -0.091712 -0.114455 0.099444
8.74943 3.85010 11.25847 0.096840 -0.280951 0.332081
6.65678 5.08797 11.76551 0.110104 -0.352466 0.245309
7.41824 3.85249 11.84434 -0.082184 0.506253 0.141240
-----------------------------------------------------------------------------------
total drift: 0.000057 0.000093 -0.001971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9513831767 eV
energy without entropy= -454.9518968154 energy(sigma->0) = -454.95155439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
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 0.376 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 7.203 7.792
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 7.792
15 0.376 0.215 7.201 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.836
25 0.366 0.275 7.197 7.838
26 0.366 0.274 7.199 7.838
27 0.365 0.274 7.199 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.198 7.838
30 0.365 0.272 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.187 7.831
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.367 0.275 7.200 7.842
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.198 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.198 7.786
50 0.374 0.212 7.210 7.795
51 0.362 0.211 7.206 7.779
52 0.375 0.214 7.209 7.798
53 0.376 0.219 7.217 7.812
54 0.375 0.215 7.203 7.794
55 0.377 0.217 7.206 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.202 7.794
59 0.375 0.215 7.203 7.793
60 0.378 0.218 7.217 7.813
61 0.377 0.218 7.199 7.794
62 0.384 0.224 7.220 7.828
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.795
65 1.150 0.627 0.349 2.126
66 1.149 0.643 0.346 2.138
67 1.173 0.654 0.352 2.179
68 1.176 0.630 0.350 2.156
69 0.148 0.639 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.779
72 0.156 0.621 0.000 0.777
73 0.521 0.699 0.108 1.328
--------------------------------------------------
tot 29.47 21.42 462.37 513.27
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): 11700.576
User time (sec): 9574.229
System time (sec): 2126.347
Elapsed time (sec): 11708.194
Maximum memory used (kb): 217624.
Average memory used (kb): N/A
Minor page faults: 687076
Major page faults: 8
Voluntary context switches: 5137