./iterations/neb1_max2_image01_iter7_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 2024.09.26 19:17:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 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 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 28 2.77 30 2.77 38 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 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 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 30 2.77 40 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 18 2.77 31 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 37 2.77 28 2.77 48 2.77
32 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 25 2.77 33 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.78 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.77
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77
33 2.77 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 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 36 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.79 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 45 2.78
42 2.79 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.75 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 33 2.74 66 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80
60 2.80 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.664 0.234- 47 2.75 68 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 52 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.83
62 0.412 0.666 0.234- 66 2.25 61 2.74 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.545 0.397 0.320- 69 1.02 66 1.67
66 0.449 0.562 0.303- 69 1.04 65 1.67 62 2.25 49 2.75
67 0.252 0.500 0.326- 70 0.98 68 1.57
68 0.104 0.633 0.324- 70 0.98 67 1.57 53 2.75
69 0.446 0.479 0.319- 65 1.02 66 1.04
70 0.153 0.531 0.322- 68 0.98 67 0.98
71 0.596 0.389 0.381-
72 0.327 0.522 0.400-
73 0.472 0.407 0.405-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660949740 0.663159650 0.000637780
0.411155680 0.913089540 0.000443600
0.411152710 0.663185350 0.000572780
0.160890650 0.913232100 0.000689370
0.911015720 0.412976880 0.000710170
0.911355570 0.162800630 0.000977180
0.661258650 0.412940400 0.000690910
0.161274900 0.163160430 0.000820540
0.910907460 0.913088290 0.000806960
0.910687270 0.663188810 0.000498180
0.660998690 0.912939750 0.000663210
0.160848570 0.663172360 0.000388750
0.661236260 0.162624760 0.000839230
0.411310770 0.412781670 0.000551440
0.411156340 0.162893530 0.000971110
0.161137960 0.412810210 0.000708890
0.744582610 0.746004350 0.079753630
0.745083290 0.495761140 0.079645230
0.494757490 0.746321710 0.079551450
0.994679830 0.495967510 0.079504880
0.494872600 0.995881750 0.079895730
0.245300740 0.246454290 0.080246770
0.244774610 0.996727850 0.079539860
0.995500840 0.246010000 0.079954930
0.495023460 0.495771350 0.079327600
0.244442760 0.746177410 0.079231330
0.244889050 0.495751980 0.079315780
0.994525340 0.745892910 0.079466470
0.745077180 0.245591740 0.079735720
0.744470560 0.995968500 0.079972730
0.494697640 0.246005590 0.079929870
0.994765300 0.995982850 0.080027610
0.328702050 0.329381660 0.157965290
0.077870780 0.578892840 0.156690980
0.078617010 0.328967030 0.157828540
0.828248460 0.578483320 0.157340590
0.578023000 0.078998500 0.157891450
0.578101510 0.829158710 0.157678230
0.328074060 0.079589840 0.157832470
0.827885080 0.829758560 0.157411670
0.579125560 0.578929540 0.156873100
0.579521100 0.328379640 0.156969060
0.328449180 0.579694530 0.156255740
0.829999300 0.327594290 0.157300590
0.326887700 0.831516280 0.156656870
0.078241700 0.079569110 0.157864660
0.077776290 0.829971600 0.157221460
0.828509970 0.078986650 0.157852860
0.411582390 0.411716530 0.234916250
0.411611720 0.161064360 0.237226030
0.158992410 0.412871640 0.236384280
0.662131620 0.161483860 0.236741520
0.160728820 0.664348900 0.234495590
0.911077300 0.912610220 0.237068950
0.909694850 0.663404540 0.235619090
0.661389650 0.912393050 0.237085930
0.161357180 0.161929120 0.237261760
0.911312610 0.412113760 0.236872960
0.911866730 0.161812980 0.237240310
0.664418310 0.411964040 0.235289750
0.411400270 0.913317880 0.236903900
0.412047680 0.666374350 0.234108870
0.161404180 0.913282590 0.236837140
0.661784770 0.662734500 0.236846180
0.545085550 0.396856040 0.320036360
0.449155320 0.561982740 0.303210470
0.252148630 0.499678890 0.326095700
0.104088150 0.633040760 0.324497890
0.445515880 0.478986530 0.318744470
0.152655110 0.531339740 0.322356430
0.596061330 0.389144860 0.381278040
0.327357340 0.522440190 0.399917220
0.472483360 0.407240000 0.405043070
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66094974 0.66315965 0.00063778
0.41115568 0.91308954 0.00044360
0.41115271 0.66318535 0.00057278
0.16089065 0.91323210 0.00068937
0.91101572 0.41297688 0.00071017
0.91135557 0.16280063 0.00097718
0.66125865 0.41294040 0.00069091
0.16127490 0.16316043 0.00082054
0.91090746 0.91308829 0.00080696
0.91068727 0.66318881 0.00049818
0.66099869 0.91293975 0.00066321
0.16084857 0.66317236 0.00038875
0.66123626 0.16262476 0.00083923
0.41131077 0.41278167 0.00055144
0.41115634 0.16289353 0.00097111
0.16113796 0.41281021 0.00070889
0.74458261 0.74600435 0.07975363
0.74508329 0.49576114 0.07964523
0.49475749 0.74632171 0.07955145
0.99467983 0.49596751 0.07950488
0.49487260 0.99588175 0.07989573
0.24530074 0.24645429 0.08024677
0.24477461 0.99672785 0.07953986
0.99550084 0.24601000 0.07995493
0.49502346 0.49577135 0.07932760
0.24444276 0.74617741 0.07923133
0.24488905 0.49575198 0.07931578
0.99452534 0.74589291 0.07946647
0.74507718 0.24559174 0.07973572
0.74447056 0.99596850 0.07997273
0.49469764 0.24600559 0.07992987
0.99476530 0.99598285 0.08002761
0.32870205 0.32938166 0.15796529
0.07787078 0.57889284 0.15669098
0.07861701 0.32896703 0.15782854
0.82824846 0.57848332 0.15734059
0.57802300 0.07899850 0.15789145
0.57810151 0.82915871 0.15767823
0.32807406 0.07958984 0.15783247
0.82788508 0.82975856 0.15741167
0.57912556 0.57892954 0.15687310
0.57952110 0.32837964 0.15696906
0.32844918 0.57969453 0.15625574
0.82999930 0.32759429 0.15730059
0.32688770 0.83151628 0.15665687
0.07824170 0.07956911 0.15786466
0.07777629 0.82997160 0.15722146
0.82850997 0.07898665 0.15785286
0.41158239 0.41171653 0.23491625
0.41161172 0.16106436 0.23722603
0.15899241 0.41287164 0.23638428
0.66213162 0.16148386 0.23674152
0.16072882 0.66434890 0.23449559
0.91107730 0.91261022 0.23706895
0.90969485 0.66340454 0.23561909
0.66138965 0.91239305 0.23708593
0.16135718 0.16192912 0.23726176
0.91131261 0.41211376 0.23687296
0.91186673 0.16181298 0.23724031
0.66441831 0.41196404 0.23528975
0.41140027 0.91331788 0.23690390
0.41204768 0.66637435 0.23410887
0.16140418 0.91328259 0.23683714
0.66178477 0.66273450 0.23684618
0.54508555 0.39685604 0.32003636
0.44915532 0.56198274 0.30321047
0.25214863 0.49967889 0.32609570
0.10408815 0.63304076 0.32449789
0.44551588 0.47898653 0.31874447
0.15265511 0.53133974 0.32235643
0.59606133 0.38914486 0.38127804
0.32735734 0.52244019 0.39991722
0.47248336 0.40724000 0.40504307
position of ions in cartesian coordinates (Angst):
11.00407504 6.36735158 0.01852905
9.62010716 8.76706255 0.01288765
8.23474302 6.36759834 0.01664064
6.84623428 8.76843134 0.02002786
12.38965584 3.96521259 0.02063215
11.00658436 1.56313619 0.02838944
9.62042216 3.96486232 0.02007260
2.69251013 1.56659082 0.02383867
15.16079783 8.76705054 0.02344413
13.77305150 6.36763157 0.01447333
12.38926107 8.76562433 0.01926785
5.45957425 6.36747362 0.01129413
8.23256186 1.56144757 0.02438166
6.84839531 3.96333827 0.01602066
5.46144092 1.56402817 0.02821309
4.07491279 3.96361230 0.02059496
12.39054963 7.16278800 2.31703529
11.00889007 4.76006868 2.31388601
9.62252299 7.16583514 2.31116147
13.77728575 4.76205015 2.30980850
11.00722263 9.56199497 2.32116364
4.08583144 2.36633986 2.33136219
8.23910175 9.57011883 2.31082475
12.40076141 2.36207399 2.32288354
8.23655855 4.76016671 2.30465809
6.84650889 7.16444964 2.30186121
5.46323618 4.75998073 2.30431469
15.16102172 7.16171800 2.30869260
9.62202094 2.35805806 2.31651496
13.77497095 9.56282791 2.32340067
6.84838238 2.36203165 2.32215549
16.55004304 9.56296569 2.32499507
5.47019703 3.16257003 4.58927263
4.07240861 5.55826073 4.55225085
2.69523092 3.15858895 4.58529971
12.38950014 5.55432871 4.57112359
6.84640691 0.75850698 4.58712740
11.00575244 7.96119762 4.58093284
4.07852627 0.76418475 4.58541389
13.77840294 7.96695710 4.57318863
9.62997326 5.55861311 4.55754188
8.24544790 3.15294910 4.56032975
6.85499019 5.56595819 4.53960608
11.01812090 3.14540853 4.56996149
8.23363933 7.98383391 4.55125987
1.30854517 0.76398571 4.58634909
5.46320339 7.96900261 4.56766257
9.62346500 0.75839320 4.58600627
6.84550218 3.95311129 6.82488360
5.45634976 1.54646533 6.89198828
4.05146583 3.96420212 6.86753341
8.23616411 1.55049318 6.87791209
5.46476868 6.37877021 6.81266241
15.16003067 8.76246034 6.88742472
13.76324453 6.36970291 6.84530279
12.39056500 8.76037517 6.88791803
2.68659666 1.55476836 6.89302632
12.38816277 3.95692531 6.88173074
11.00677656 1.55365323 6.89240314
9.65004059 3.95548777 6.83573467
9.62408470 8.76925496 6.88262962
8.26234352 6.39821764 6.80142726
6.85220762 8.76891612 6.88069008
11.01097614 6.36326949 6.88095272
8.24325988 3.81042775 9.29782807
8.09506259 5.39589779 8.80899539
5.56549104 4.79768510 9.47386651
4.66324420 6.07816396 9.42744628
7.59462720 4.59900665 9.26029555
4.63792673 5.10167791 9.36523170
8.76567668 3.73638858 11.07704657
6.52549854 5.01622855 11.61855970
7.49588968 3.91012972 11.76747800
--------------------------------------------------------------------------------------------------------
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 4627 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4221656E+04 (-0.2538159E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.668406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741767
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403222.30456885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38790087
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00057768
eigenvalues EBANDS = 2471.34210866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.65613971 eV
energy without entropy = 4221.65556204 energy(sigma->0) = 4221.65594715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4324976E+04 (-0.3923561E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.668406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741767
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403222.30456885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38790087
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00577708
eigenvalues EBANDS = -1853.62786662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.32019032 eV
energy without entropy = -103.31441324 energy(sigma->0) = -103.31826463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3234995E+03 (-0.3019390E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.668406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741767
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403222.30456885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38790087
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00905219
eigenvalues EBANDS = -2177.14222510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.81971953 eV
energy without entropy = -426.82877172 energy(sigma->0) = -426.82273693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8585023E+01 (-0.8479631E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.668406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741767
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403222.30456885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38790087
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01116840
eigenvalues EBANDS = -2185.72936381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40474204 eV
energy without entropy = -435.41591043 energy(sigma->0) = -435.40846484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.3001600E+00 (-0.2993591E+00)
number of electron 674.0000009 magnetization 69.8698698
augmentation part 188.2851814 magnetization 53.6322472
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14396.668406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99036E+01 rms(broyden)= 0.99032E+01
rms(prec ) = 0.99810E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741767
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403222.30456885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38790087
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01120216
eigenvalues EBANDS = -2186.02955754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.70490200 eV
energy without entropy = -435.71610416 energy(sigma->0) = -435.70863605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.4547162E+02 (-0.1113467E+02)
number of electron 674.0000009 magnetization 67.2996882
augmentation part 199.4558045 magnetization 50.8028124
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.906071 electrons x Angstroem
Tr[quadrupol] -14383.179704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024017 eV
added-field ion interaction 10.315245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73767E+01 rms(broyden)= 0.73760E+01
rms(prec ) = 0.79727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94350925
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402372.02973222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77162808
PAW double counting = 52026.49639535 -50318.47373952
entropy T*S EENTRO = 0.00430961
eigenvalues EBANDS = -2915.66643411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.23328358 eV
energy without entropy = -390.23759319 energy(sigma->0) = -390.23472012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.4319665E+03 (-0.4475839E+02)
number of electron 674.0000008 magnetization 65.8629509
augmentation part 181.6153142 magnetization 45.1279411
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.719458 electrons x Angstroem
Tr[quadrupol] -14403.854511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.320889 eV
added-field ion interaction -76.498220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15193E+02 rms(broyden)= 0.15193E+02
rms(prec ) = 0.20523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
1.0221 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.83317161
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403178.10046660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65096399
PAW double counting = 55653.59400007 -53976.02685174
entropy T*S EENTRO = -0.00152402
eigenvalues EBANDS = -2415.86986662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.19979332 eV
energy without entropy = -822.19826930 energy(sigma->0) = -822.19928532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9947
total energy-change (2. order) : 0.3294265E+03 (-0.1053337E+02)
number of electron 674.0000009 magnetization 62.8413923
augmentation part 194.8744172 magnetization 51.6848952
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.358539 electrons x Angstroem
Tr[quadrupol] -14400.920498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053994 eV
added-field ion interaction 31.679804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90851E+01 rms(broyden)= 0.90848E+01
rms(prec ) = 0.10223E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
1.3578 0.3125 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.27809239
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403013.40905573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.98963284
PAW double counting = 57524.92400887 -55871.08512574
entropy T*S EENTRO = 0.01258855
eigenvalues EBANDS = -2336.20419700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.77327584 eV
energy without entropy = -492.78586439 energy(sigma->0) = -492.77747202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) : 0.6616607E+02 (-0.7012319E+01)
number of electron 674.0000009 magnetization 59.8072956
augmentation part 200.0369441 magnetization 50.9195029
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.781449 electrons x Angstroem
Tr[quadrupol] -14378.484536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017865 eV
added-field ion interaction -22.885727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62098E+01 rms(broyden)= 0.62095E+01
rms(prec ) = 0.84910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.7191 0.6948 0.3403 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.74869006
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402304.35195741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47487837
PAW double counting = 60409.45657852 -58787.45981130
entropy T*S EENTRO = 0.00584792
eigenvalues EBANDS = -2898.20221279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.60720665 eV
energy without entropy = -426.61305456 energy(sigma->0) = -426.60915595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) : 0.5519808E+02 (-0.3742632E+01)
number of electron 674.0000009 magnetization 57.6126301
augmentation part 199.8942060 magnetization 41.7224682
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.909525 electrons x Angstroem
Tr[quadrupol] -14406.190253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106672 eV
added-field ion interaction -67.317386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30594E+01 rms(broyden)= 0.30591E+01
rms(prec ) = 0.41784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
1.8210 0.6618 0.6618 0.3208 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.22822379
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -403000.61825324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.43635070
PAW double counting = 61058.34056049 -59430.71774088
entropy T*S EENTRO = 0.00522099
eigenvalues EBANDS = -2113.80427065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.40912882 eV
energy without entropy = -371.41434981 energy(sigma->0) = -371.41086915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.1214892E+02 (-0.1756419E+01)
number of electron 674.0000010 magnetization 56.0402518
augmentation part 200.9202161 magnetization 40.2155143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063440 electrons x Angstroem
Tr[quadrupol] -14408.872606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 2.236463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40992E+01 rms(broyden)= 0.40986E+01
rms(prec ) = 0.54684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
2.1898 0.7432 0.5042 0.5042 0.2929 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88862677
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402976.11320526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07358265
PAW double counting = 61659.28822337 -60036.29493731
entropy T*S EENTRO = -0.01467265
eigenvalues EBANDS = -2211.10645134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55805378 eV
energy without entropy = -383.54338113 energy(sigma->0) = -383.55316290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) : 0.1274148E+02 (-0.4870636E+00)
number of electron 674.0000010 magnetization 54.9822051
augmentation part 200.9294941 magnetization 40.2038324
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.092456 electrons x Angstroem
Tr[quadrupol] -14403.810388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction 2.983542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21006E+01 rms(broyden)= 0.21005E+01
rms(prec ) = 0.24742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
2.0729 0.5344 0.5344 0.5963 0.5963 0.1230 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63557292
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402894.47446022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59496948
PAW double counting = 62313.85959795 -60698.31062773
entropy T*S EENTRO = -0.01210854
eigenvalues EBANDS = -2272.83029630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.81657245 eV
energy without entropy = -370.80446392 energy(sigma->0) = -370.81253627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.4709395E+00 (-0.1291543E+00)
number of electron 674.0000010 magnetization 54.0208348
augmentation part 201.0169864 magnetization 38.3021468
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.252751 electrons x Angstroem
Tr[quadrupol] -14401.268103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001869 eV
added-field ion interaction 10.418560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15095E+01 rms(broyden)= 0.15095E+01
rms(prec ) = 0.17705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
2.0686 0.6494 0.6494 0.1231 0.4742 0.4742 0.2841 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.06897295
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402827.87600517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19737409
PAW double counting = 62095.32593982 -60477.15826152
entropy T*S EENTRO = -0.01008380
eigenvalues EBANDS = -2348.61434929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.34563294 eV
energy without entropy = -370.33554914 energy(sigma->0) = -370.34227167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) :-0.3509173E+01 (-0.1141364E+00)
number of electron 674.0000010 magnetization 50.8059492
augmentation part 200.9500567 magnetization 35.0407433
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.305773 electrons x Angstroem
Tr[quadrupol] -14399.049322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002735 eV
added-field ion interaction 11.691873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13559E+01 rms(broyden)= 0.13558E+01
rms(prec ) = 0.15016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.1356 1.0203 1.0203 0.6276 0.4711 0.4711 0.1231 0.2883 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34141935
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402785.80682575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.19290106
PAW double counting = 62069.26914700 -60450.50054547
entropy T*S EENTRO = -0.01055376
eigenvalues EBANDS = -2393.06112877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85480635 eV
energy without entropy = -373.84425259 energy(sigma->0) = -373.85128843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.1016774E+02 (-0.3249617E+00)
number of electron 674.0000009 magnetization 48.3345900
augmentation part 200.9687236 magnetization 33.1623859
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.353561 electrons x Angstroem
Tr[quadrupol] -14393.783010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003657 eV
added-field ion interaction 21.958272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15398E+01 rms(broyden)= 0.15397E+01
rms(prec ) = 0.18838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.2177 1.1275 1.1275 0.7703 0.5281 0.5281 0.4256 0.1231 0.2763 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.60689686
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402684.15129135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.27178196
PAW double counting = 62200.02771205 -60581.85765692
entropy T*S EENTRO = -0.01091780
eigenvalues EBANDS = -2507.62984813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02254337 eV
energy without entropy = -384.01162556 energy(sigma->0) = -384.01890410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.4870018E+01 (-0.1797384E+00)
number of electron 674.0000009 magnetization 47.1279445
augmentation part 200.5754750 magnetization 32.1827660
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.300942 electrons x Angstroem
Tr[quadrupol] -14394.172927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002649 eV
added-field ion interaction 21.383974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15616E+01 rms(broyden)= 0.15615E+01
rms(prec ) = 0.19964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
2.1698 1.0746 1.0746 0.9627 0.5657 0.5657 0.1231 0.3802 0.3802 0.2900
0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.03360587
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402719.25710122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.82554228
PAW double counting = 62213.85238867 -60594.15373865
entropy T*S EENTRO = -0.00808446
eigenvalues EBANDS = -2475.90595358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89256111 eV
energy without entropy = -388.88447665 energy(sigma->0) = -388.88986629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.3378725E+00 (-0.7132413E-01)
number of electron 674.0000009 magnetization 44.8957650
augmentation part 200.3337102 magnetization 29.8166935
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.314105 electrons x Angstroem
Tr[quadrupol] -14395.104402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002886 eV
added-field ion interaction 12.010454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10590E+01 rms(broyden)= 0.10589E+01
rms(prec ) = 0.13375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.0865 1.5845 1.0752 0.8008 0.6668 0.6668 0.4911 0.4911 0.1231 0.2850
0.2392 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.65984912
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402763.14339596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.28133326
PAW double counting = 62145.66542237 -60524.55776482
entropy T*S EENTRO = -0.00910241
eigenvalues EBANDS = -2423.84755518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.23043362 eV
energy without entropy = -389.22133121 energy(sigma->0) = -389.22739948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3636642E+01 (-0.1103656E+00)
number of electron 674.0000009 magnetization 43.1532417
augmentation part 200.2211083 magnetization 29.0897787
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.268735 electrons x Angstroem
Tr[quadrupol] -14396.327622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002113 eV
added-field ion interaction 14.284670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81694E+00 rms(broyden)= 0.81692E+00
rms(prec ) = 0.96819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.1930 1.9182 1.0694 0.7321 0.7321 0.7324 0.4848 0.4848 0.1231 0.3247
0.2787 0.2395 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.93483830
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402782.90646197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.47123717
PAW double counting = 62069.98672791 -60448.24270879
entropy T*S EENTRO = -0.00668632
eigenvalues EBANDS = -2407.82480161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.86707533 eV
energy without entropy = -392.86038901 energy(sigma->0) = -392.86484655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.2235413E+01 (-0.4329097E-01)
number of electron 674.0000009 magnetization 41.7631977
augmentation part 200.3342727 magnetization 28.3878633
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.315628 electrons x Angstroem
Tr[quadrupol] -14395.820782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002914 eV
added-field ion interaction 17.718950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72681E+00 rms(broyden)= 0.72681E+00
rms(prec ) = 0.84911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.3296 1.8887 0.7939 0.7939 0.8934 0.8934 0.4941 0.4941 0.1231 0.3364
0.3364 0.2857 0.2322 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.36831663
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402762.61736409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.62507895
PAW double counting = 62025.69018347 -60404.15723065
entropy T*S EENTRO = -0.01146842
eigenvalues EBANDS = -2431.72078391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.10248803 eV
energy without entropy = -395.09101961 energy(sigma->0) = -395.09866522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.1593975E+01 (-0.2191780E-01)
number of electron 674.0000009 magnetization 39.4052161
augmentation part 200.3902450 magnetization 26.5857933
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.344449 electrons x Angstroem
Tr[quadrupol] -14395.562806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003471 eV
added-field ion interaction 19.336916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72529E+00 rms(broyden)= 0.72529E+00
rms(prec ) = 0.84584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.3977 2.0050 0.9501 0.9501 0.8483 0.8483 0.5234 0.5234 0.4480 0.4480
0.1231 0.2909 0.2767 0.2287 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.98572645
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402752.45594723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.37691339
PAW double counting = 61992.65915260 -60371.15906865
entropy T*S EENTRO = -0.01324677
eigenvalues EBANDS = -2443.81077303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.69646327 eV
energy without entropy = -396.68321650 energy(sigma->0) = -396.69204768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) :-0.2086360E+01 (-0.5126844E-01)
number of electron 674.0000009 magnetization 33.9013061
augmentation part 200.4202016 magnetization 22.0031543
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.356260 electrons x Angstroem
Tr[quadrupol] -14395.569601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003713 eV
added-field ion interaction 20.000005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71824E+00 rms(broyden)= 0.71824E+00
rms(prec ) = 0.82629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
2.9971 2.3194 1.3392 1.3392 0.7336 0.7336 0.5065 0.5065 0.6397 0.6397
0.1231 0.3292 0.2826 0.2369 0.1923 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.64857296
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402748.97793686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.92629763
PAW double counting = 61927.34929991 -60305.56107297
entropy T*S EENTRO = -0.01381205
eigenvalues EBANDS = -2448.87495195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.78282335 eV
energy without entropy = -398.76901130 energy(sigma->0) = -398.77821933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13358
total energy-change (2. order) :-0.4304184E+01 (-0.2029074E+00)
number of electron 674.0000009 magnetization 29.2175254
augmentation part 200.3250885 magnetization 19.2016888
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.293654 electrons x Angstroem
Tr[quadrupol] -14396.356742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002523 eV
added-field ion interaction 14.733095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61315E+00 rms(broyden)= 0.61314E+00
rms(prec ) = 0.68203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
4.5098 2.2951 1.4812 1.4812 0.7615 0.7615 0.7833 0.5049 0.5049 0.5975
0.4338 0.1231 0.3203 0.2828 0.2353 0.1927 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.38285412
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402768.07486854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.87652902
PAW double counting = 61777.47298510 -60154.54587715
entropy T*S EENTRO = -0.01582969
eigenvalues EBANDS = -2426.90358014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.08700731 eV
energy without entropy = -403.07117762 energy(sigma->0) = -403.08173075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12893
total energy-change (2. order) :-0.3794313E+01 (-0.1310749E+00)
number of electron 674.0000009 magnetization 25.9127293
augmentation part 200.1482993 magnetization 17.6513789
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.195480 electrons x Angstroem
Tr[quadrupol] -14397.690354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction 5.141650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52021E+00 rms(broyden)= 0.52020E+00
rms(prec ) = 0.55123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
5.3680 2.3432 1.5787 1.5787 0.7826 0.7826 0.7421 0.6821 0.5066 0.5066
0.1231 0.3905 0.3905 0.3163 0.2825 0.2338 0.1927 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79281386
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402801.65327911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93773601
PAW double counting = 61679.22813749 -60055.50466176
entropy T*S EENTRO = -0.01888325
eigenvalues EBANDS = -2385.38396364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.88132042 eV
energy without entropy = -406.86243717 energy(sigma->0) = -406.87502601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12028
total energy-change (2. order) :-0.2595602E+01 (-0.6029707E-01)
number of electron 674.0000009 magnetization 23.6461333
augmentation part 200.0478461 magnetization 16.8387687
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.055333 electrons x Angstroem
Tr[quadrupol] -14399.242641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 0.795033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49099E+00 rms(broyden)= 0.49098E+00
rms(prec ) = 0.50992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
5.8959 2.4015 1.6349 1.6349 0.7945 0.7945 0.7162 0.7162 0.5079 0.5079
0.4099 0.4099 0.1231 0.3250 0.2823 0.2351 0.2351 0.1924 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44722536
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402827.86840107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79205512
PAW double counting = 61615.68565892 -59991.62079043
entropy T*S EENTRO = -0.02533608
eigenvalues EBANDS = -2355.60811449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47692269 eV
energy without entropy = -409.45158660 energy(sigma->0) = -409.46847733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.1324836E+01 (-0.2247816E-01)
number of electron 674.0000009 magnetization 21.8156427
augmentation part 200.0074838 magnetization 16.0991496
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.077765 electrons x Angstroem
Tr[quadrupol] -14400.453871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -1.813409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50223E+00 rms(broyden)= 0.50222E+00
rms(prec ) = 0.52225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
6.0897 2.4264 1.6487 1.6487 0.7979 0.7979 0.7095 0.7095 0.5087 0.5087
0.3863 0.3863 0.1231 0.3318 0.2819 0.2613 0.2367 0.1922 0.2037 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83869525
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402844.86727925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66821072
PAW double counting = 61574.12806238 -59949.89675406
entropy T*S EENTRO = -0.02766975
eigenvalues EBANDS = -2336.36580406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80175879 eV
energy without entropy = -410.77408904 energy(sigma->0) = -410.79253554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.5658819E+00 (-0.1075532E-01)
number of electron 674.0000009 magnetization 20.9202311
augmentation part 199.9894728 magnetization 16.0372368
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.158534 electrons x Angstroem
Tr[quadrupol] -14401.359819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000735 eV
added-field ion interaction -4.169852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49469E+00 rms(broyden)= 0.49469E+00
rms(prec ) = 0.50763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
6.0916 2.4265 1.6490 1.6490 0.7979 0.7979 0.7095 0.7095 0.5087 0.5087
0.3845 0.3845 0.1231 0.3317 0.2819 0.2595 0.2369 0.1922 0.2038 0.1589
0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48169413
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402857.06048754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20866745
PAW double counting = 61538.64422471 -59914.24549876
entropy T*S EENTRO = -0.02738476
eigenvalues EBANDS = -2322.08963592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36764072 eV
energy without entropy = -411.34025596 energy(sigma->0) = -411.35851247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.3279102E+00 (-0.2628566E-02)
number of electron 674.0000009 magnetization 21.9239917
augmentation part 199.9752551 magnetization 17.4914633
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.195474 electrons x Angstroem
Tr[quadrupol] -14401.787016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction -5.724715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49816E+00 rms(broyden)= 0.49816E+00
rms(prec ) = 0.50969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
5.9490 2.4129 1.6196 1.6196 1.0161 0.8084 0.8084 0.7024 0.7024 0.5082
0.5082 0.5199 0.5199 0.1231 0.3663 0.3147 0.2832 0.2711 0.2345 0.1927
0.2003 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.92644821
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402863.42394803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91341102
PAW double counting = 61528.84649917 -59904.41144674
entropy T*S EENTRO = -0.02670743
eigenvalues EBANDS = -2314.24058715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69555096 eV
energy without entropy = -411.66884354 energy(sigma->0) = -411.68664849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) : 0.7055758E-01 (-0.1275901E-02)
number of electron 674.0000009 magnetization 25.3741741
augmentation part 199.9950793 magnetization 20.4015221
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.158262 electrons x Angstroem
Tr[quadrupol] -14401.339165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000733 eV
added-field ion interaction -4.634891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48885E+00 rms(broyden)= 0.48885E+00
rms(prec ) = 0.49985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
5.7477 2.9638 2.3914 1.6156 1.6156 0.8448 0.8448 0.7003 0.7003 0.6935
0.6935 0.5062 0.5062 0.4552 0.1231 0.3577 0.3137 0.2830 0.2494 0.2343
0.1926 0.2007 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01665792
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402857.04344425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96874337
PAW double counting = 61536.29039618 -59911.89377434
entropy T*S EENTRO = -0.02804280
eigenvalues EBANDS = -2321.65630944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62499338 eV
energy without entropy = -411.59695058 energy(sigma->0) = -411.61564578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13070
total energy-change (2. order) : 0.1519323E+00 (-0.1024664E-01)
number of electron 674.0000009 magnetization 29.3392738
augmentation part 200.0199996 magnetization 22.5350586
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.065283 electrons x Angstroem
Tr[quadrupol] -14400.319241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -1.911909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47848E+00 rms(broyden)= 0.47847E+00
rms(prec ) = 0.48838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
5.7688 5.2212 2.4438 1.6188 1.6188 0.8996 0.8996 0.7896 0.7896 0.6610
0.6610 0.5068 0.5068 0.5238 0.3714 0.1231 0.3225 0.2845 0.2676 0.2455
0.2326 0.1926 0.2006 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74024786
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402844.60675468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19919441
PAW double counting = 61572.35670756 -59948.16532723
entropy T*S EENTRO = -0.02458968
eigenvalues EBANDS = -2336.69331929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47306107 eV
energy without entropy = -411.44847138 energy(sigma->0) = -411.46486450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14040
total energy-change (2. order) :-0.6462501E-01 (-0.1265624E-01)
number of electron 674.0000009 magnetization 32.7997926
augmentation part 200.0321720 magnetization 24.0310410
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.006265 electrons x Angstroem
Tr[quadrupol] -14399.587258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.183480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49688E+00 rms(broyden)= 0.49687E+00
rms(prec ) = 0.51464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
7.2267 5.7842 2.5172 1.6197 1.6197 0.9779 0.9779 0.7798 0.7798 0.6553
0.6553 0.5073 0.5073 0.5483 0.4219 0.1231 0.3439 0.3092 0.2823 0.2539
0.2339 0.2005 0.1926 0.1681 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83576080
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402837.52691950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49283843
PAW double counting = 61584.94585116 -59960.68302664
entropy T*S EENTRO = -0.01288800
eigenvalues EBANDS = -2346.31008230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53768607 eV
energy without entropy = -411.52479807 energy(sigma->0) = -411.53339007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12656
total energy-change (2. order) : 0.8698522E-01 (-0.6913491E-02)
number of electron 674.0000009 magnetization 24.9813110
augmentation part 200.0139579 magnetization 15.1885883
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.050284 electrons x Angstroem
Tr[quadrupol] -14398.880932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 0.872518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58036E+00 rms(broyden)= 0.58036E+00
rms(prec ) = 0.60080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
6.2799 4.2603 2.4480 1.6565 1.6565 0.7048 0.9392 0.9392 0.7963 0.7963
0.6392 0.6163 0.6163 0.5071 0.5071 0.4214 0.1231 0.3473 0.3098 0.2825
0.2520 0.2341 0.2006 0.1926 0.1683 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52472511
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402831.25069700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93898493
PAW double counting = 61592.61753112 -59968.20703425
entropy T*S EENTRO = -0.01264320
eigenvalues EBANDS = -2353.78234755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45070086 eV
energy without entropy = -411.43805766 energy(sigma->0) = -411.44648646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14570
total energy-change (2. order) :-0.8048355E+00 (-0.2280250E-01)
number of electron 674.0000009 magnetization 12.6347240
augmentation part 199.9958663 magnetization 5.7406613
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.132112 electrons x Angstroem
Tr[quadrupol] -14401.517724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction -3.080722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53799E+00 rms(broyden)= 0.53798E+00
rms(prec ) = 0.57269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
8.4361 2.8309 2.8309 2.3656 1.7338 1.7338 1.0093 1.0093 0.7991 0.7991
0.5072 0.5072 0.6393 0.6393 0.6040 0.4976 0.1231 0.3625 0.3237 0.2832
0.2912 0.2480 0.2342 0.2007 0.1926 0.1683 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57104913
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402863.59196378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69790364
PAW double counting = 61550.37211870 -59926.05671157
entropy T*S EENTRO = -0.02361755
eigenvalues EBANDS = -2316.94509493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25553638 eV
energy without entropy = -412.23191883 energy(sigma->0) = -412.24766387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16173
total energy-change (2. order) :-0.7069974E+00 (-0.5696713E-01)
number of electron 674.0000009 magnetization 12.6112895
augmentation part 199.3843482 magnetization 10.2858252
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.465656 electrons x Angstroem
Tr[quadrupol] -14406.009987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006343 eV
added-field ion interaction -10.858637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83201E+00 rms(broyden)= 0.83098E+00
rms(prec ) = 0.92650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
8.4368 2.8320 2.8320 2.3657 1.7340 1.7340 1.0091 1.0091 0.7991 0.7991
0.5072 0.5072 0.6393 0.6393 0.6039 0.4976 0.1231 0.3625 0.3237 0.2832
0.2913 0.2480 0.2342 0.1926 0.2007 0.1683 0.1817 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.78730138
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402919.69377964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98858046
PAW double counting = 61465.32579935 -59841.06303648
entropy T*S EENTRO = 0.00000527
eigenvalues EBANDS = -2253.02818410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96253377 eV
energy without entropy = -412.96253904 energy(sigma->0) = -412.96253552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.5139701E+00 (-0.2053672E-02)
number of electron 674.0000009 magnetization 12.0407918
augmentation part 199.4437334 magnetization 9.5729546
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.447396 electrons x Angstroem
Tr[quadrupol] -14405.121188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005856 eV
added-field ion interaction -27.785964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80959E+00 rms(broyden)= 0.80955E+00
rms(prec ) = 0.89619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0209
8.4570 2.8307 2.8307 2.3621 1.7387 1.7387 1.0066 1.0066 0.7992 0.7992
0.6401 0.6401 0.5071 0.5071 0.6023 0.4997 0.3623 0.1231 0.3237 0.2832
0.2911 0.2480 0.2342 0.1926 0.2007 0.1683 0.1816 0.0161 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.86046154
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402918.99972899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46193488
PAW double counting = 61464.89784809 -59840.66847808
entropy T*S EENTRO = 0.00250208
eigenvalues EBANDS = -2236.75182339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47650389 eV
energy without entropy = -413.47900597 energy(sigma->0) = -413.47733791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.1094089E+00 (-0.9756211E-03)
number of electron 674.0000009 magnetization 10.5711021
augmentation part 199.3623558 magnetization 8.4777785
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.463208 electrons x Angstroem
Tr[quadrupol] -14404.950079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006277 eV
added-field ion interaction -37.060209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81696E+00 rms(broyden)= 0.81693E+00
rms(prec ) = 0.91574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
9.0905 2.9628 2.9628 2.3320 1.7168 1.7168 1.0013 1.0013 0.7971 0.7971
0.6324 0.6324 0.6338 0.5073 0.5073 0.4704 0.3679 0.1231 0.2280 0.2280
0.3227 0.2835 0.2907 0.2479 0.2343 0.2007 0.1926 0.1815 0.1683 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.58579540
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402923.62564513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44563060
PAW double counting = 61465.53812870 -59841.31839841
entropy T*S EENTRO = -0.00064388
eigenvalues EBANDS = -2222.93156000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58591274 eV
energy without entropy = -413.58526886 energy(sigma->0) = -413.58569811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12705
total energy-change (2. order) :-0.3594564E+00 (-0.3820676E-02)
number of electron 674.0000009 magnetization 7.8104146
augmentation part 199.3059992 magnetization 6.3609083
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.509750 electrons x Angstroem
Tr[quadrupol] -14404.866853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007602 eV
added-field ion interaction -45.346552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83125E+00 rms(broyden)= 0.83119E+00
rms(prec ) = 0.94156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
10.7714 3.3685 3.3685 2.3180 1.7542 1.7542 0.9963 0.9963 0.8231 0.8231
0.7916 0.7916 0.7583 0.5068 0.5068 0.5576 0.5576 0.4625 0.3635 0.1231
0.3249 0.2830 0.2919 0.2499 0.2341 0.1926 0.2007 0.2100 0.1683 0.1804
0.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.29812812
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402923.78899747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15020856
PAW double counting = 61443.54481292 -59819.46907717
entropy T*S EENTRO = 0.00524185
eigenvalues EBANDS = -2214.40646592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94536912 eV
energy without entropy = -413.95061096 energy(sigma->0) = -413.94711640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16563
total energy-change (2. order) :-0.9109427E+00 (-0.3768932E-01)
number of electron 674.0000009 magnetization 7.5941899
augmentation part 199.5953250 magnetization 6.0859097
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.665575 electrons x Angstroem
Tr[quadrupol] -14405.089363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012960 eV
added-field ion interaction -61.194384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61721E+00 rms(broyden)= 0.61682E+00
rms(prec ) = 0.68517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
12.1272 3.5776 3.5776 2.1953 1.7205 1.7205 1.0328 1.0328 0.9452 0.9452
0.8026 0.8026 0.7261 0.5069 0.5069 0.5788 0.5788 0.4713 0.3577 0.1231
0.3213 0.2827 0.2827 0.2528 0.2528 0.2480 0.2344 0.2006 0.1926 0.1683
0.1811 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.44493794
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402921.31069603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49445064
PAW double counting = 61409.54554897 -59785.96017316
entropy T*S EENTRO = 0.02345143
eigenvalues EBANDS = -2200.81461162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85631183 eV
energy without entropy = -414.87976326 energy(sigma->0) = -414.86412898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15151
total energy-change (2. order) :-0.3214509E+00 (-0.1519140E-01)
number of electron 674.0000009 magnetization 6.5577685
augmentation part 199.6258684 magnetization 5.1274583
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.711474 electrons x Angstroem
Tr[quadrupol] -14404.950573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014809 eV
added-field ion interaction -65.414434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58731E+00 rms(broyden)= 0.58728E+00
rms(prec ) = 0.65699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
14.5558 3.6367 3.6367 2.0337 1.6692 1.6692 1.1424 1.1424 1.0558 1.0558
0.8049 0.8049 0.6595 0.6595 0.5069 0.5069 0.5900 0.4350 0.3575 0.3575
0.3648 0.1231 0.3111 0.2807 0.2637 0.2445 0.2346 0.2007 0.1926 0.1683
0.1799 0.1868 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.22303876
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402914.62205117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12669393
PAW double counting = 61433.85337171 -59810.83559055
entropy T*S EENTRO = 0.02292469
eigenvalues EBANDS = -2202.66693005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17776271 eV
energy without entropy = -415.20068740 energy(sigma->0) = -415.18540427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14484
total energy-change (2. order) :-0.6219132E-01 (-0.1509768E-01)
number of electron 674.0000009 magnetization 5.2541520
augmentation part 199.6391293 magnetization 3.8973224
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.778684 electrons x Angstroem
Tr[quadrupol] -14405.168647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017739 eV
added-field ion interaction -71.593852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57216E+00 rms(broyden)= 0.57216E+00
rms(prec ) = 0.65332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
16.2503 3.4993 3.4993 2.1277 1.6867 1.6867 1.0998 1.0998 1.1451 1.1451
0.8025 0.8025 0.6371 0.6371 0.6342 0.5069 0.5069 0.4392 0.4392 0.3770
0.3770 0.1231 0.3167 0.2836 0.2836 0.0707 0.2491 0.2341 0.2167 0.2006
0.1926 0.1683 0.1826 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.04069037
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402917.25743431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01258052
PAW double counting = 61450.28893499 -59827.73068199
entropy T*S EENTRO = 0.02022451
eigenvalues EBANDS = -2193.33504810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23995403 eV
energy without entropy = -415.26017854 energy(sigma->0) = -415.24669553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13884
total energy-change (2. order) : 0.2996515E+00 (-0.3458154E-01)
number of electron 674.0000009 magnetization 5.2849787
augmentation part 199.6543216 magnetization 4.0237418
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.834108 electrons x Angstroem
Tr[quadrupol] -14405.363894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020354 eV
added-field ion interaction -76.689675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57638E+00 rms(broyden)= 0.57638E+00
rms(prec ) = 0.66401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
16.3959 3.5636 3.5636 2.1217 1.6316 1.6316 1.1351 1.1351 1.1500 1.1500
0.7965 0.7965 0.6690 0.5965 0.5965 0.5590 0.5590 0.5053 0.5053 0.3933
0.3722 0.1231 0.3171 0.2814 0.2814 0.2478 0.2478 0.2468 0.2345 0.0707
0.2007 0.1926 0.1683 0.1816 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.94225268
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402917.61524788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06543828
PAW double counting = 61437.20406603 -59814.74361773
entropy T*S EENTRO = 0.01618515
eigenvalues EBANDS = -2187.53015904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94030252 eV
energy without entropy = -414.95648767 energy(sigma->0) = -414.94569757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) : 0.3277723E+00 (-0.3363441E-01)
number of electron 674.0000009 magnetization 5.3649507
augmentation part 199.6560743 magnetization 4.0856938
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.826190 electrons x Angstroem
Tr[quadrupol] -14405.513656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019969 eV
added-field ion interaction -71.031594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58764E+00 rms(broyden)= 0.58764E+00
rms(prec ) = 0.67366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
16.3125 3.6002 3.6002 2.1175 1.6108 1.6108 1.1390 1.1390 1.1525 1.1525
0.7951 0.7951 0.6705 0.6019 0.6019 0.5529 0.5529 0.5050 0.5050 0.3930
0.3731 0.1231 0.3162 0.2808 0.2808 0.2463 0.2463 0.2469 0.2345 0.2007
0.1926 0.1819 0.1683 0.1730 0.0707 0.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.60071815
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402913.91782771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06837690
PAW double counting = 61444.28384090 -59821.85651340
entropy T*S EENTRO = 0.01595678
eigenvalues EBANDS = -2196.52786181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61253022 eV
energy without entropy = -414.62848700 energy(sigma->0) = -414.61784914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) : 0.1348777E+00 (-0.3202233E-02)
number of electron 674.0000009 magnetization 5.6016100
augmentation part 199.6542691 magnetization 4.3102303
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.819427 electrons x Angstroem
Tr[quadrupol] -14405.611492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019644 eV
added-field ion interaction -68.005318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58631E+00 rms(broyden)= 0.58631E+00
rms(prec ) = 0.67130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
16.3468 3.5559 3.5559 2.0288 1.6416 1.6416 1.1650 1.1650 1.1675 1.1675
0.7978 0.7978 0.3986 0.6479 0.6479 0.6601 0.5927 0.5927 0.5063 0.5063
0.4358 0.3598 0.1231 0.3174 0.2845 0.2845 0.2776 0.2776 0.2454 0.2345
0.0707 0.2007 0.1926 0.1683 0.1862 0.1774 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.62732027
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402913.18260791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10201719
PAW double counting = 61448.60064479 -59826.17738291
entropy T*S EENTRO = 0.01619619
eigenvalues EBANDS = -2200.18462012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47765251 eV
energy without entropy = -414.49384870 energy(sigma->0) = -414.48305124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.1017467E+00 (-0.4372294E-02)
number of electron 674.0000009 magnetization 6.1704385
augmentation part 199.6488763 magnetization 4.8592407
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.819763 electrons x Angstroem
Tr[quadrupol] -14405.651634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019660 eV
added-field ion interaction -68.033207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59100E+00 rms(broyden)= 0.59100E+00
rms(prec ) = 0.67358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
16.8038 3.4641 3.4641 1.7913 1.7913 1.7346 1.2336 1.2345 1.2345 1.2510
1.2510 0.8104 0.8104 0.7388 0.7388 0.6192 0.6033 0.6033 0.5066 0.5066
0.4336 0.3722 0.3474 0.3474 0.1231 0.3138 0.2820 0.2820 0.0707 0.2504
0.2353 0.2353 0.2007 0.1926 0.1861 0.1814 0.1683 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.59941497
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402913.64566402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10426054
PAW double counting = 61455.34369539 -59832.99687764
entropy T*S EENTRO = 0.01702312
eigenvalues EBANDS = -2199.72203156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57939922 eV
energy without entropy = -414.59642234 energy(sigma->0) = -414.58507360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12493
total energy-change (2. order) :-0.8467941E-01 (-0.9667674E-02)
number of electron 674.0000009 magnetization 6.1511031
augmentation part 199.6496844 magnetization 4.8042857
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.817692 electrons x Angstroem
Tr[quadrupol] -14405.651053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019560 eV
added-field ion interaction -67.861310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62021E+00 rms(broyden)= 0.62021E+00
rms(prec ) = 0.69942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
17.1230 3.3853 3.3853 1.6662 2.0694 1.6976 1.6976 1.2612 1.2612 1.2646
1.2646 0.8133 0.8133 0.7384 0.7384 0.6299 0.5974 0.5974 0.5067 0.5067
0.3863 0.3863 0.3649 0.3649 0.1231 0.3142 0.2821 0.2821 0.0707 0.2478
0.2343 0.2222 0.2222 0.2007 0.1926 0.1683 0.1857 0.1783 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.77141124
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402912.44271098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11266899
PAW double counting = 61463.64923496 -59841.46724038
entropy T*S EENTRO = 0.01913802
eigenvalues EBANDS = -2201.02736047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66407863 eV
energy without entropy = -414.68321665 energy(sigma->0) = -414.67045797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11973
total energy-change (2. order) :-0.6748351E-01 (-0.5583593E-02)
number of electron 674.0000009 magnetization 5.9522400
augmentation part 199.6558845 magnetization 4.6104821
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.835529 electrons x Angstroem
Tr[quadrupol] -14405.692496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020423 eV
added-field ion interaction -69.341605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63936E+00 rms(broyden)= 0.63936E+00
rms(prec ) = 0.71980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
17.6500 3.5887 3.5887 1.9612 1.9612 1.2925 1.2925 1.5331 1.2436 1.2436
1.2288 1.2288 0.8195 0.8195 0.7971 0.7971 0.6041 0.6041 0.6067 0.5067
0.5067 0.4569 0.4569 0.3498 0.3498 0.1231 0.3141 0.2900 0.2859 0.0707
0.2523 0.2523 0.2350 0.2421 0.2007 0.1926 0.1683 0.1849 0.1807 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.29025328
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402913.13545352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13358174
PAW double counting = 61452.42587518 -59830.26097106
entropy T*S EENTRO = 0.01916083
eigenvalues EBANDS = -2198.92478858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73156214 eV
energy without entropy = -414.75072297 energy(sigma->0) = -414.73794908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14769
total energy-change (2. order) : 0.9227651E+00 (-0.1260745E+00)
number of electron 674.0000009 magnetization 5.9910891
augmentation part 199.6751762 magnetization 4.6553945
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.804079 electrons x Angstroem
Tr[quadrupol] -14405.562819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018915 eV
added-field ion interaction -66.731516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61688E+00 rms(broyden)= 0.61687E+00
rms(prec ) = 0.69236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
17.5829 3.7121 3.7121 2.1123 2.1123 1.5875 1.5875 1.4555 1.2457 1.2457
1.2160 1.2160 0.8236 0.8236 0.8042 0.8042 0.6266 0.5985 0.5985 0.5067
0.5067 0.4733 0.4733 0.3490 0.3490 0.1231 0.0707 0.3157 0.2887 0.2887
0.2562 0.2562 0.2424 0.2349 0.2158 0.2007 0.1926 0.1683 0.1809 0.1854
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.90185057
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402906.64257454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36317934
PAW double counting = 61470.83813347 -59848.74224095
entropy T*S EENTRO = 0.01855753
eigenvalues EBANDS = -2207.26648242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80879702 eV
energy without entropy = -413.82735455 energy(sigma->0) = -413.81498286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15704
total energy-change (2. order) : 0.2138809E+01 (-0.2137176E+00)
number of electron 674.0000009 magnetization 5.7727063
augmentation part 199.7140434 magnetization 4.4155558
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.770210 electrons x Angstroem
Tr[quadrupol] -14405.274277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017355 eV
added-field ion interaction -63.920686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62488E+00 rms(broyden)= 0.62485E+00
rms(prec ) = 0.69225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
17.9079 3.6103 3.6103 2.0613 2.0613 1.3969 1.3969 1.5209 1.2598 1.2598
1.2054 1.2054 0.8239 0.8239 0.8130 0.8130 0.6315 0.6001 0.6001 0.5067
0.5067 0.3011 0.4767 0.4767 0.3493 0.3493 0.1231 0.3175 0.2914 0.2914
0.0707 0.2761 0.2574 0.2454 0.2356 0.2372 0.2007 0.1926 0.1683 0.1850
0.1808 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.71424052
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402894.20041052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22603021
PAW double counting = 61476.48029758 -59854.46319121
entropy T*S EENTRO = 0.01894611
eigenvalues EBANDS = -2221.16668034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66998766 eV
energy without entropy = -411.68893378 energy(sigma->0) = -411.67630303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) :-0.3705418E+00 (-0.5812292E-02)
number of electron 674.0000009 magnetization 6.0673598
augmentation part 199.7039097 magnetization 4.7355291
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.786929 electrons x Angstroem
Tr[quadrupol] -14405.407881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018116 eV
added-field ion interaction -65.308219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64896E+00 rms(broyden)= 0.64896E+00
rms(prec ) = 0.71571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
17.8587 3.8153 3.8153 2.0945 2.0945 1.6529 1.6529 1.5224 1.2006 1.2006
1.2062 1.2062 0.6078 0.8249 0.8249 0.8089 0.8089 0.6414 0.5067 0.5067
0.5844 0.5844 0.4805 0.4805 0.3581 0.3581 0.1231 0.3157 0.3004 0.3004
0.0707 0.2796 0.2589 0.2350 0.2426 0.2390 0.2390 0.2007 0.1926 0.1683
0.1849 0.1808 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.32594620
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402897.90647239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07181294
PAW double counting = 61474.32777140 -59852.29525113
entropy T*S EENTRO = 0.01813824
eigenvalues EBANDS = -2216.30325475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04052950 eV
energy without entropy = -412.05866774 energy(sigma->0) = -412.04657558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14044
total energy-change (2. order) : 0.9271937E+00 (-0.1784825E-01)
number of electron 674.0000009 magnetization 6.3053262
augmentation part 199.7114407 magnetization 4.9555190
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.773534 electrons x Angstroem
Tr[quadrupol] -14405.243370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017505 eV
added-field ion interaction -64.196587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63451E+00 rms(broyden)= 0.63450E+00
rms(prec ) = 0.70404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
17.9521 3.8601 3.8601 1.7343 1.7343 1.9199 1.9199 1.8045 1.2249 1.2249
1.2054 1.2054 0.9273 0.8255 0.8255 0.8074 0.8074 0.6589 0.5067 0.5067
0.5697 0.5697 0.4719 0.4719 0.3356 0.3356 0.1231 0.3535 0.3535 0.0707
0.3157 0.2962 0.2962 0.2817 0.2562 0.2471 0.2353 0.2387 0.2007 0.1926
0.1683 0.1849 0.1808 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.43818950
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402894.95202552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63350391
PAW double counting = 61492.26017569 -59870.22167171
entropy T*S EENTRO = 0.01953465
eigenvalues EBANDS = -2220.01182229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11333578 eV
energy without entropy = -411.13287043 energy(sigma->0) = -411.11984733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) : 0.4324565E+00 (-0.4203270E-02)
number of electron 674.0000009 magnetization 8.7498641
augmentation part 199.7099755 magnetization 7.3783406
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.768390 electrons x Angstroem
Tr[quadrupol] -14405.144833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017273 eV
added-field ion interaction -63.769686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62416E+00 rms(broyden)= 0.62416E+00
rms(prec ) = 0.69605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
13.3192 3.5116 3.5116 1.8021 1.8021 1.8790 1.1953 1.4478 1.4478 1.1430
1.1430 0.9757 0.9757 0.6585 0.6585 0.3995 0.3995 0.5820 0.5820 0.5412
0.5412 0.5042 0.0783 0.3538 0.3133 0.3133 0.3191 0.1456 0.2615 0.2615
0.2809 0.1656 0.1734 0.1734 0.1819 0.2012 0.1924 0.2311 0.2409 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.86532262
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402893.59385454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89556760
PAW double counting = 61504.76436187 -59882.66841769
entropy T*S EENTRO = 0.02042284
eigenvalues EBANDS = -2221.68506196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68087928 eV
energy without entropy = -410.70130212 energy(sigma->0) = -410.68768690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17359
total energy-change (2. order) :-0.3293775E+00 (-0.2126118E-01)
number of electron 674.0000009 magnetization 10.7908041
augmentation part 199.7291194 magnetization 9.2409369
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.659019 electrons x Angstroem
Tr[quadrupol] -14404.169529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012706 eV
added-field ion interaction -54.692815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75025E+00 rms(broyden)= 0.75025E+00
rms(prec ) = 0.82625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
12.3464 3.8507 3.8507 1.7175 1.7175 1.5813 1.5813 1.5343 0.7688 0.7688
1.1485 1.1485 0.9758 0.9758 0.6383 0.6383 0.6270 0.6270 0.4849 0.4849
0.5413 0.5413 0.4997 0.0923 0.0923 0.3520 0.3520 0.3202 0.3023 0.2815
0.2666 0.2666 0.1683 0.1737 0.1818 0.1818 0.2010 0.1925 0.2320 0.2406
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.94676091
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402869.65501025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54512614
PAW double counting = 61556.57989770 -59935.14435225
entropy T*S EENTRO = 0.02031157
eigenvalues EBANDS = -2254.02377056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01025676 eV
energy without entropy = -411.03056833 energy(sigma->0) = -411.01702728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16437
total energy-change (2. order) :-0.8828309E+00 (-0.5824303E-01)
number of electron 674.0000009 magnetization 12.5834458
augmentation part 199.6772378 magnetization 10.7010040
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.641290 electrons x Angstroem
Tr[quadrupol] -14404.060487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012031 eV
added-field ion interaction -53.221486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75629E+00 rms(broyden)= 0.75629E+00
rms(prec ) = 0.82460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
11.4011 4.1410 4.1410 1.6199 1.6199 1.8443 1.8443 1.1412 1.1412 1.1365
1.1365 1.0573 1.0193 1.0193 0.5305 0.5305 0.6401 0.6401 0.6228 0.6228
0.5265 0.5137 0.5137 0.0835 0.0835 0.3473 0.3473 0.3417 0.3070 0.3070
0.2661 0.2661 0.1686 0.1740 0.1798 0.1798 0.1926 0.2008 0.2673 0.2327
0.2403 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.41876387
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402873.09596877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39487024
PAW double counting = 61559.32509724 -59937.72036122
entropy T*S EENTRO = 0.00944771
eigenvalues EBANDS = -2252.94571668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89308764 eV
energy without entropy = -411.90253534 energy(sigma->0) = -411.89623687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16061
total energy-change (2. order) :-0.4896354E+00 (-0.2735959E-01)
number of electron 674.0000009 magnetization 12.9756310
augmentation part 199.6367079 magnetization 10.5225002
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.646208 electrons x Angstroem
Tr[quadrupol] -14403.824358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012216 eV
added-field ion interaction -53.629662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81251E+00 rms(broyden)= 0.81251E+00
rms(prec ) = 0.88508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
11.2716 4.3182 4.3182 1.7819 1.7819 2.1373 1.1383 1.1383 1.3842 1.3842
1.1312 1.1312 0.9875 0.9875 0.5545 0.5545 0.6377 0.6377 0.6175 0.6175
0.5187 0.5089 0.5089 0.0897 0.0897 0.2872 0.2872 0.3520 0.3520 0.3257
0.2979 0.2979 0.1684 0.1735 0.1814 0.1814 0.1926 0.2009 0.2629 0.2629
0.2322 0.2412 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.01040341
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402872.00387797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33704001
PAW double counting = 61534.85262427 -59913.14193217
entropy T*S EENTRO = -0.00225964
eigenvalues EBANDS = -2254.15550095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38272307 eV
energy without entropy = -412.38046343 energy(sigma->0) = -412.38196986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14804
total energy-change (2. order) : 0.3181218E+00 (-0.1631465E-01)
number of electron 674.0000009 magnetization 12.9746383
augmentation part 199.6484092 magnetization 10.3045618
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.644758 electrons x Angstroem
Tr[quadrupol] -14403.944218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012162 eV
added-field ion interaction -47.738195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84714E+00 rms(broyden)= 0.84714E+00
rms(prec ) = 0.91691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
11.2786 4.3653 4.3653 1.8338 1.8338 2.1824 1.1543 1.1543 1.3900 1.3900
1.1263 1.1263 0.9709 0.9709 0.5409 0.5409 0.6357 0.6357 0.6003 0.6003
0.5446 0.5446 0.3317 0.3317 0.5113 0.0844 0.0844 0.3595 0.3595 0.3245
0.2990 0.2990 0.1686 0.1743 0.1786 0.1786 0.1927 0.2006 0.2307 0.2307
0.2558 0.2558 0.2388 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.90192450
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402864.60890648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40013841
PAW double counting = 61495.13653592 -59873.36893917
entropy T*S EENTRO = -0.00547805
eigenvalues EBANDS = -2267.24065636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06460125 eV
energy without entropy = -412.05912319 energy(sigma->0) = -412.06277523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13412
total energy-change (2. order) : 0.2901251E+00 (-0.1034164E-01)
number of electron 674.0000009 magnetization 13.2781563
augmentation part 199.6546127 magnetization 10.5663059
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.633799 electrons x Angstroem
Tr[quadrupol] -14403.885735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011752 eV
added-field ion interaction -45.035715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85819E+00 rms(broyden)= 0.85819E+00
rms(prec ) = 0.92603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
4.2991 4.2991 2.6581 2.6581 1.4998 1.4998 1.2830 1.2830 1.1389 1.1389
0.8323 0.8323 0.6526 0.6526 0.6355 0.6298 0.6298 0.5076 0.5076 0.0249
0.3547 0.3547 0.0628 0.4171 0.1005 0.3706 0.3559 0.3247 0.2959 0.2748
0.2748 0.2534 0.2278 0.2332 0.2467 0.2001 0.1864 0.1691 0.1798 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.60481472
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402859.00363672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44311654
PAW double counting = 61476.68270679 -59854.89202215
entropy T*S EENTRO = -0.00542120
eigenvalues EBANDS = -2275.32481413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77447616 eV
energy without entropy = -411.76905497 energy(sigma->0) = -411.77266910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16941
total energy-change (2. order) :-0.1202208E+01 (-0.1637353E+00)
number of electron 674.0000009 magnetization 9.6783603
augmentation part 199.6317103 magnetization 6.9683593
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.630646 electrons x Angstroem
Tr[quadrupol] -14403.758113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011635 eV
added-field ion interaction -48.574913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86741E+00 rms(broyden)= 0.86740E+00
rms(prec ) = 0.93387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
4.2027 4.2027 2.6813 2.6813 1.4613 1.4613 1.3229 1.3229 1.1296 1.1296
0.7036 0.7036 0.8474 0.6766 0.6766 0.3338 0.3338 0.6662 0.6662 0.6205
0.3682 0.3682 0.0577 0.4071 0.4071 0.4019 0.3527 0.3246 0.1377 0.2943
0.2681 0.2681 0.1693 0.1958 0.1887 0.1734 0.1791 0.2281 0.2375 0.2560
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.06573389
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402858.56626247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95962914
PAW double counting = 61444.16673558 -59822.45131014
entropy T*S EENTRO = -0.00109574
eigenvalues EBANDS = -2272.87089420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97668396 eV
energy without entropy = -412.97558822 energy(sigma->0) = -412.97631872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16688
total energy-change (2. order) : 0.1364461E+01 (-0.2579587E+00)
number of electron 674.0000009 magnetization 8.1447912
augmentation part 199.6876847 magnetization 6.3577307
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.678821 electrons x Angstroem
Tr[quadrupol] -14404.450691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013481 eV
added-field ion interaction -44.184209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81403E+00 rms(broyden)= 0.81402E+00
rms(prec ) = 0.88680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8058
3.9700 3.9700 2.6875 2.6875 1.5205 1.5205 1.4145 1.4145 1.0866 1.0866
1.0088 0.5742 0.5742 0.6277 0.6277 0.7527 0.6525 0.6525 0.6462 0.5910
0.3767 0.3767 0.0659 0.1005 0.4016 0.3980 0.3980 0.3540 0.3123 0.3010
0.3010 0.2917 0.1693 0.1735 0.1797 0.1865 0.2016 0.2324 0.2324 0.2305
0.2496 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.45459179
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402857.03052410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05467928
PAW double counting = 61434.05052576 -59812.34241711
entropy T*S EENTRO = 0.01435083
eigenvalues EBANDS = -2277.53420938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61222294 eV
energy without entropy = -411.62657377 energy(sigma->0) = -411.61700655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14798
total energy-change (2. order) : 0.2687293E+00 (-0.1229710E-01)
number of electron 674.0000009 magnetization 7.6737974
augmentation part 199.6954558 magnetization 6.0832114
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.689553 electrons x Angstroem
Tr[quadrupol] -14404.541580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013910 eV
added-field ion interaction -46.940073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84496E+00 rms(broyden)= 0.84496E+00
rms(prec ) = 0.91195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
3.2126 3.2126 2.9555 2.9555 1.5303 1.5303 1.3679 1.3679 1.0889 1.0889
0.7483 0.7483 0.9264 0.5261 0.5261 0.7868 0.6616 0.6616 0.6598 0.6598
0.3645 0.3645 0.0522 0.0522 0.5016 0.4069 0.3978 0.3978 0.3457 0.3119
0.3119 0.2923 0.1694 0.1735 0.1797 0.1848 0.2045 0.2287 0.2374 0.2374
0.2612 0.2428 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.69829838
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402857.12512904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04711405
PAW double counting = 61428.29010654 -59806.57117225
entropy T*S EENTRO = 0.01981895
eigenvalues EBANDS = -2274.42331028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34349366 eV
energy without entropy = -411.36331261 energy(sigma->0) = -411.35009998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) : 0.2939422E-01 (-0.5336617E-03)
number of electron 674.0000009 magnetization 7.4776114
augmentation part 199.7004818 magnetization 5.9272979
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.689187 electrons x Angstroem
Tr[quadrupol] -14404.474821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013895 eV
added-field ion interaction -48.971434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83318E+00 rms(broyden)= 0.83318E+00
rms(prec ) = 0.89986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
4.1678 2.7327 2.6502 2.6502 1.5297 1.5297 1.1214 1.0446 1.0446 1.0766
1.0766 0.7684 0.7684 0.8663 0.8663 0.6774 0.6774 0.1867 0.1867 0.6543
0.6543 0.3952 0.3952 0.0315 0.4930 0.4613 0.3971 0.3971 0.3610 0.3610
0.3147 0.2926 0.2748 0.2748 0.1695 0.1735 0.1847 0.1799 0.2136 0.2136
0.2195 0.2299 0.2516 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.66695221
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402856.04898503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01267408
PAW double counting = 61429.99427244 -59808.29459840
entropy T*S EENTRO = 0.02034711
eigenvalues EBANDS = -2273.38554182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31409944 eV
energy without entropy = -411.33444655 energy(sigma->0) = -411.32088181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.5405249E-02 (-0.1203387E-03)
number of electron 674.0000009 magnetization 8.8992083
augmentation part 199.7058687 magnetization 7.3619508
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.683947 electrons x Angstroem
Tr[quadrupol] -14404.444371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013685 eV
added-field ion interaction -48.599092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81857E+00 rms(broyden)= 0.81857E+00
rms(prec ) = 0.88577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
3.8759 2.3590 2.3590 1.6867 1.6867 1.1883 1.1883 1.7144 1.4938 1.4938
1.0699 1.0699 0.6004 0.6004 0.7072 0.7072 0.5527 0.4928 0.4928 0.0776
0.0776 0.3345 0.3345 0.4363 0.4069 0.3695 0.3695 0.3514 0.3085 0.3085
0.2847 0.2847 0.2174 0.1705 0.1735 0.1842 0.1799 0.2562 0.2482 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.03950414
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402854.37081579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98331938
PAW double counting = 61434.18418398 -59812.49812465
entropy T*S EENTRO = 0.02026437
eigenvalues EBANDS = -2275.39861609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31950469 eV
energy without entropy = -411.33976906 energy(sigma->0) = -411.32625948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16094
total energy-change (2. order) :-0.3853025E-04 (-0.7735024E-02)
number of electron 674.0000009 magnetization 7.6216638
augmentation part 199.7215604 magnetization 5.9768997
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.614888 electrons x Angstroem
Tr[quadrupol] -14403.650247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011061 eV
added-field ion interaction -47.361128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79026E+00 rms(broyden)= 0.79026E+00
rms(prec ) = 0.85646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7826
3.8221 2.2768 2.2768 1.8561 1.8561 1.3648 1.3648 1.6405 1.6405 1.6692
1.0606 1.0606 0.6334 0.6334 0.7420 0.7420 0.5733 0.4755 0.4755 0.3218
0.3218 0.0835 0.0835 0.4677 0.4154 0.3741 0.3741 0.3418 0.3418 0.1703
0.1840 0.1794 0.1735 0.2170 0.3084 0.2746 0.2746 0.2392 0.2509 0.2584
0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.28009278
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402842.58138378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09100187
PAW double counting = 61456.64479684 -59834.94974112
entropy T*S EENTRO = 0.01892812
eigenvalues EBANDS = -2288.54401790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31954322 eV
energy without entropy = -411.33847134 energy(sigma->0) = -411.32585259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15663
total energy-change (2. order) :-0.1116041E-01 (-0.3692100E-02)
number of electron 674.0000009 magnetization 6.3796350
augmentation part 199.7454106 magnetization 4.8506329
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.604437 electrons x Angstroem
Tr[quadrupol] -14403.451924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010688 eV
added-field ion interaction -48.359548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74273E+00 rms(broyden)= 0.74273E+00
rms(prec ) = 0.81160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
3.5430 2.4299 2.4299 2.1138 2.1138 1.5941 1.5941 1.7493 1.7493 1.4599
1.0891 1.0891 0.7253 0.7253 0.7557 0.7557 0.3410 0.3410 0.4789 0.4789
0.5560 0.5560 0.0850 0.0850 0.4178 0.4178 0.3985 0.3564 0.3564 0.3080
0.2731 0.2731 0.1700 0.1734 0.1793 0.1829 0.2151 0.2151 0.2785 0.2563
0.2513 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.28204571
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402835.01095612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91331324
PAW double counting = 61473.26895648 -59851.60957210
entropy T*S EENTRO = 0.02011775
eigenvalues EBANDS = -2294.91538857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33070363 eV
energy without entropy = -411.35082138 energy(sigma->0) = -411.33740955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15818
total energy-change (2. order) : 0.5256246E-01 (-0.8594054E-02)
number of electron 674.0000009 magnetization 5.1424887
augmentation part 199.7783241 magnetization 3.7130249
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.563768 electrons x Angstroem
Tr[quadrupol] -14402.973648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009298 eV
added-field ion interaction -46.787779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69121E+00 rms(broyden)= 0.69121E+00
rms(prec ) = 0.76076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
3.3284 3.3284 3.0673 2.3405 2.3405 1.6717 1.6717 1.6750 1.6750 1.2858
1.0092 1.0092 1.0461 1.0461 0.7030 0.7030 0.4115 0.4115 0.5874 0.5874
0.5255 0.0865 0.0865 0.3268 0.3268 0.4310 0.4310 0.3589 0.3589 0.3588
0.3377 0.1701 0.1735 0.1791 0.1821 0.2857 0.2857 0.2167 0.2167 0.2765
0.2545 0.2503 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.85520385
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402818.01569014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76697757
PAW double counting = 61500.02803599 -59878.41239910
entropy T*S EENTRO = 0.01664172
eigenvalues EBANDS = -2313.23769105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27814117 eV
energy without entropy = -411.29478289 energy(sigma->0) = -411.28368841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16819
total energy-change (2. order) :-0.4388974E+00 (-0.2840923E-01)
number of electron 674.0000009 magnetization 4.1327076
augmentation part 199.8096130 magnetization 2.8574891
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.505865 electrons x Angstroem
Tr[quadrupol] -14402.605676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007486 eV
added-field ion interaction -38.963760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64071E+00 rms(broyden)= 0.64071E+00
rms(prec ) = 0.70567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
3.7322 3.7322 2.9882 2.4839 2.4839 1.6060 1.6060 1.6625 1.6625 1.2114
1.0301 1.0301 1.1026 1.1026 0.6893 0.6893 0.4529 0.4529 0.6235 0.5544
0.5544 0.0860 0.0860 0.5070 0.2759 0.2759 0.4051 0.4051 0.4089 0.3616
0.3616 0.3177 0.1705 0.1733 0.1791 0.1832 0.2155 0.2155 0.2793 0.2793
0.2757 0.2542 0.2493 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.68103538
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402794.89851947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30099473
PAW double counting = 61542.45137736 -59920.85982134
entropy T*S EENTRO = 0.01257599
eigenvalues EBANDS = -2344.12546124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71703861 eV
energy without entropy = -411.72961460 energy(sigma->0) = -411.72123061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16990
total energy-change (2. order) :-0.4782714E+00 (-0.3416438E-01)
number of electron 674.0000009 magnetization 3.6004019
augmentation part 199.8394673 magnetization 2.4681422
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.440218 electrons x Angstroem
Tr[quadrupol] -14401.909781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005669 eV
added-field ion interaction -32.593951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61756E+00 rms(broyden)= 0.61756E+00
rms(prec ) = 0.67573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
2.2418 2.2418 2.2084 2.2084 2.0625 1.7597 1.7597 1.1289 1.1289 0.8583
0.8583 1.0453 1.0453 0.9082 0.4926 0.4926 0.6602 0.6602 0.5853 0.5263
0.0781 0.0781 0.4465 0.4465 0.4289 0.3563 0.3563 0.2038 0.2038 0.3087
0.3087 0.3134 0.3030 0.1809 0.1737 0.1752 0.2224 0.2457 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.05266109
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402766.77491767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80238570
PAW double counting = 61565.19241232 -59943.58498434
entropy T*S EENTRO = 0.01081612
eigenvalues EBANDS = -2378.61446318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19530997 eV
energy without entropy = -412.20612609 energy(sigma->0) = -412.19891535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16487
total energy-change (2. order) :-0.5552210E-01 (-0.9790320E-02)
number of electron 674.0000009 magnetization 3.9773967
augmentation part 199.8756931 magnetization 2.9242732
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.365746 electrons x Angstroem
Tr[quadrupol] -14401.219440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003913 eV
added-field ion interaction -24.897509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59402E+00 rms(broyden)= 0.59402E+00
rms(prec ) = 0.64518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
2.5112 2.5112 1.9094 1.9094 2.0056 2.0056 2.0673 0.9889 0.9889 1.2705
1.2705 1.0575 1.0575 0.8992 0.7113 0.7113 0.4817 0.4817 0.5986 0.5433
0.0889 0.0889 0.4436 0.4436 0.4298 0.2331 0.2331 0.3835 0.3595 0.3167
0.3119 0.3119 0.2787 0.2787 0.2222 0.2451 0.2426 0.1737 0.1750 0.1825
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.75085927
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402737.90455266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55501811
PAW double counting = 61581.10795400 -59959.55362097
entropy T*S EENTRO = 0.01042051
eigenvalues EBANDS = -2414.93769031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25083207 eV
energy without entropy = -412.26125258 energy(sigma->0) = -412.25430557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15535
total energy-change (2. order) : 0.1287176E-01 (-0.6719825E-02)
number of electron 674.0000009 magnetization 4.2743916
augmentation part 199.8690951 magnetization 3.1263174
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.344470 electrons x Angstroem
Tr[quadrupol] -14400.981214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003471 eV
added-field ion interaction -22.421387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57663E+00 rms(broyden)= 0.57663E+00
rms(prec ) = 0.62750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
3.2524 3.2524 1.8097 1.8097 2.1977 2.1977 2.1717 1.1317 1.1317 1.2575
1.2575 1.0560 1.0560 0.8975 0.7222 0.7222 0.5128 0.5128 0.6466 0.5595
0.0892 0.0892 0.4255 0.4255 0.4561 0.2595 0.2595 0.3900 0.3900 0.1735
0.1752 0.1804 0.1946 0.3286 0.3098 0.3098 0.2747 0.2747 0.2204 0.2490
0.2490 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.22742323
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402729.90819557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53555052
PAW double counting = 61552.22759474 -59930.63669804
entropy T*S EENTRO = 0.01054702
eigenvalues EBANDS = -2425.41496218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23796031 eV
energy without entropy = -412.24850732 energy(sigma->0) = -412.24147598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16384
total energy-change (2. order) : 0.3987303E+00 (-0.1013832E-01)
number of electron 674.0000009 magnetization 3.3349044
augmentation part 199.8906442 magnetization 2.1357314
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.273154 electrons x Angstroem
Tr[quadrupol] -14400.258294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002183 eV
added-field ion interaction -16.964496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54046E+00 rms(broyden)= 0.54045E+00
rms(prec ) = 0.58538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
3.1376 3.1376 2.2679 2.2679 2.3198 2.3198 2.2151 1.2050 1.2050 1.2518
1.2518 1.0559 1.0559 0.8981 0.7279 0.7279 0.5219 0.5219 0.6452 0.5684
0.0956 0.0956 0.3106 0.3106 0.4256 0.4256 0.4559 0.3973 0.3817 0.2919
0.2919 0.1729 0.1729 0.1735 0.1805 0.3303 0.3053 0.3053 0.2148 0.2193
0.2399 0.2503 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.68560301
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402707.50329888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68611827
PAW double counting = 61538.83516919 -59917.23719447
entropy T*S EENTRO = 0.01020916
eigenvalues EBANDS = -2453.03661626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83923001 eV
energy without entropy = -411.84943917 energy(sigma->0) = -411.84263306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16669
total energy-change (2. order) : 0.1271280E+00 (-0.9348921E-02)
number of electron 674.0000009 magnetization 2.5393286
augmentation part 200.2764868 magnetization 2.2889302
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.186223 electrons x Angstroem
Tr[quadrupol] -14399.407846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction -11.565554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77168E+00 rms(broyden)= 0.77063E+00
rms(prec ) = 0.77249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
3.0378 3.0378 2.3336 2.3336 2.3885 2.3885 2.1769 1.1507 1.1507 1.2362
1.2362 1.1246 1.1246 0.9340 0.7188 0.7188 0.6864 0.5275 0.5275 0.0328
0.5440 0.3552 0.3552 0.0907 0.0907 0.4206 0.4206 0.4510 0.3995 0.3799
0.1737 0.1737 0.1733 0.1808 0.3390 0.2167 0.2167 0.2832 0.2832 0.3166
0.3051 0.2768 0.2446 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.08571295
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402678.98924129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71181001
PAW double counting = 61539.77632180 -59918.21135275
entropy T*S EENTRO = -0.00044992
eigenvalues EBANDS = -2486.80568280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71210203 eV
energy without entropy = -411.71165211 energy(sigma->0) = -411.71195205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13848
total energy-change (2. order) : 0.7340289E-01 (-0.9628087E-03)
number of electron 674.0000009 magnetization 2.5764073
augmentation part 200.2816615 magnetization 2.4940192
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.194852 electrons x Angstroem
Tr[quadrupol] -14399.655717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001111 eV
added-field ion interaction -10.357387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75994E+00 rms(broyden)= 0.75990E+00
rms(prec ) = 0.76173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
8.2157 2.2632 2.2632 2.0057 2.0057 1.8291 1.5010 1.0834 1.0834 0.9817
0.9817 1.0248 0.8208 0.5211 0.5211 0.6296 0.6296 0.6058 0.6058 0.5443
0.4143 0.4143 0.0819 0.0819 0.4340 0.4126 0.3656 0.3656 0.3233 0.2830
0.2830 0.2920 0.2920 0.1634 0.1736 0.1787 0.2164 0.2164 0.2503 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29378361
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402680.18853803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77420260
PAW double counting = 61540.16945503 -59918.61577799
entropy T*S EENTRO = -0.00046032
eigenvalues EBANDS = -2486.79214403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.63869914 eV
energy without entropy = -411.63823883 energy(sigma->0) = -411.63854570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16144
total energy-change (2. order) : 0.6219246E+00 (-0.1312630E-01)
number of electron 674.0000009 magnetization 1.3575275
augmentation part 200.2918415 magnetization 1.3375481
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.208694 electrons x Angstroem
Tr[quadrupol] -14399.841348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction -10.470509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77706E+00 rms(broyden)= 0.77706E+00
rms(prec ) = 0.77978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
8.9077 2.2863 2.2863 2.0252 2.0252 1.9742 1.1029 1.1029 1.1685 1.1685
0.9686 0.9686 0.5297 0.5297 0.8277 0.6830 0.6830 0.6066 0.6066 0.5490
0.4223 0.4223 0.0698 0.0698 0.4351 0.3960 0.3659 0.3659 0.3462 0.3161
0.1674 0.1735 0.1770 0.2907 0.2600 0.2600 0.2275 0.2275 0.2423 0.2423
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18049789
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402685.19587647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18821144
PAW double counting = 61580.51256851 -59959.07233192
entropy T*S EENTRO = -0.00014073
eigenvalues EBANDS = -2481.35048328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01677457 eV
energy without entropy = -411.01663384 energy(sigma->0) = -411.01672766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14634
total energy-change (2. order) :-0.9096054E-01 (-0.1550719E-02)
number of electron 674.0000009 magnetization 1.2312192
augmentation part 200.2989986 magnetization 1.4752209
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.211813 electrons x Angstroem
Tr[quadrupol] -14400.022205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001313 eV
added-field ion interaction -9.995015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75851E+00 rms(broyden)= 0.75851E+00
rms(prec ) = 0.76069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
10.0104 2.2775 2.2775 2.0928 1.9703 1.9703 1.1820 1.1820 1.1105 1.1105
1.0008 1.0008 0.5840 0.5840 0.6929 0.6929 0.7158 0.6564 0.6564 0.4757
0.4757 0.0453 0.0453 0.5119 0.4257 0.2790 0.2790 0.3696 0.3696 0.3887
0.3730 0.1626 0.1626 0.1735 0.1773 0.3137 0.2222 0.2239 0.2781 0.2781
0.2572 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.65595446
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402685.60356014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10144774
PAW double counting = 61580.59291539 -59959.19301697
entropy T*S EENTRO = 0.00227518
eigenvalues EBANDS = -2481.38453075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10773511 eV
energy without entropy = -411.11001029 energy(sigma->0) = -411.10849350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11195
total energy-change (2. order) :-0.1094173E+00 (-0.2343911E-03)
number of electron 674.0000009 magnetization 0.5817359
augmentation part 200.2958912 magnetization 0.8501495
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.217516 electrons x Angstroem
Tr[quadrupol] -14400.099872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001384 eV
added-field ion interaction -10.264130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74886E+00 rms(broyden)= 0.74886E+00
rms(prec ) = 0.75096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
12.3325 2.1401 2.1401 2.1358 1.9648 1.9648 1.4708 1.4708 0.7434 0.7434
1.0154 1.0154 1.0329 1.0329 0.6822 0.6822 0.7238 0.7238 0.6980 0.5517
0.5517 0.4864 0.4864 0.0850 0.0850 0.3113 0.3113 0.3889 0.3832 0.3353
0.3353 0.3115 0.3115 0.2704 0.2704 0.1497 0.1643 0.2128 0.2159 0.1735
0.1776 0.2518 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.38676735
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402687.56826930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02032981
PAW double counting = 61580.39343341 -59958.99792702
entropy T*S EENTRO = 0.00261242
eigenvalues EBANDS = -2479.17487903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21715238 eV
energy without entropy = -411.21976479 energy(sigma->0) = -411.21802318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14488
total energy-change (2. order) :-0.4571717E+00 (-0.5243338E-02)
number of electron 674.0000009 magnetization 0.6141119
augmentation part 200.2911060 magnetization 0.9996758
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.221199 electrons x Angstroem
Tr[quadrupol] -14400.216143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001431 eV
added-field ion interaction -10.437932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70790E+00 rms(broyden)= 0.70790E+00
rms(prec ) = 0.70995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
12.7844 2.1816 2.1816 2.1316 1.9594 1.9594 1.7443 1.7443 1.0424 1.0424
0.7290 0.7290 1.0346 1.0346 0.8196 0.8196 0.6472 0.6472 0.7065 0.5565
0.5565 0.5239 0.0816 0.0816 0.3835 0.3835 0.4857 0.4213 0.3861 0.3508
0.3508 0.2750 0.2750 0.1554 0.1622 0.1735 0.1776 0.3162 0.2187 0.2187
0.2832 0.2832 0.2522 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21291772
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402690.14313917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75964561
PAW double counting = 61586.74156640 -59965.36325305
entropy T*S EENTRO = 0.00449520
eigenvalues EBANDS = -2476.60733675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67432405 eV
energy without entropy = -411.67881926 energy(sigma->0) = -411.67582245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16081
total energy-change (2. order) :-0.7924286E+00 (-0.1809642E-01)
number of electron 674.0000009 magnetization 1.9981124
augmentation part 200.2748337 magnetization 2.3389696
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.221110 electrons x Angstroem
Tr[quadrupol] -14400.263325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction -10.433738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63886E+00 rms(broyden)= 0.63886E+00
rms(prec ) = 0.64075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.6578 2.6578 1.8116 1.8116 2.2402 1.5794 1.5794 1.2974 1.2974 0.7795
0.7795 0.9077 0.9077 0.8101 0.5328 0.5328 0.7184 0.7184 0.6902 0.1063
0.1063 0.5206 0.2959 0.2959 0.4448 0.4215 0.1507 0.1674 0.1731 0.1774
0.3343 0.3343 0.2118 0.2600 0.2600 0.2394 0.2615 0.3064 0.3198 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21711359
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402692.73531216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35851672
PAW double counting = 61587.14585706 -59965.72577153
entropy T*S EENTRO = 0.00341413
eigenvalues EBANDS = -2474.45135046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.46675268 eV
energy without entropy = -412.47016681 energy(sigma->0) = -412.46789072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17846
total energy-change (2. order) :-0.9161098E+00 (-0.6779773E-01)
number of electron 674.0000009 magnetization 2.1048477
augmentation part 200.2276023 magnetization 2.0094466
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.078554 electrons x Angstroem
Tr[quadrupol] -14398.930106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.706796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47529E+00 rms(broyden)= 0.47527E+00
rms(prec ) = 0.48092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.7732 2.7732 1.8127 1.8127 2.2524 1.5214 1.5214 1.3060 1.3060 0.7791
0.7791 0.9623 0.9623 0.8462 0.7613 0.7055 0.7055 0.5572 0.5572 0.1362
0.1362 0.4650 0.4650 0.2813 0.2813 0.4398 0.4164 0.1375 0.3640 0.1651
0.1722 0.1774 0.3188 0.3188 0.3062 0.3062 0.2120 0.2324 0.2324 0.2632
0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94530540
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402669.21771719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31555077
PAW double counting = 61638.95355158 -60017.48945455
entropy T*S EENTRO = -0.00104583
eigenvalues EBANDS = -2505.60983260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38286244 eV
energy without entropy = -413.38181661 energy(sigma->0) = -413.38251383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16807
total energy-change (2. order) : 0.4315590E+00 (-0.2062099E-01)
number of electron 674.0000009 magnetization 2.0730362
augmentation part 200.2131257 magnetization 1.9130828
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.129814 electrons x Angstroem
Tr[quadrupol] -14399.496517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -6.125667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45241E+00 rms(broyden)= 0.45239E+00
rms(prec ) = 0.45648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
2.9249 2.9249 1.7594 1.7594 2.2566 1.5081 1.5081 1.4005 1.3180 0.7968
0.7968 0.9795 0.9795 0.8114 0.8114 0.6558 0.6558 0.7034 0.7034 0.1282
0.1282 0.4509 0.4509 0.2745 0.2745 0.4258 0.4258 0.1410 0.3581 0.3581
0.1665 0.1720 0.1776 0.2781 0.2781 0.3094 0.3094 0.3112 0.2118 0.2278
0.2609 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52612170
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402686.02391273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47686287
PAW double counting = 61616.61712140 -59995.13661672
entropy T*S EENTRO = -0.00091707
eigenvalues EBANDS = -2486.13074286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95130341 eV
energy without entropy = -412.95038635 energy(sigma->0) = -412.95099772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15518
total energy-change (2. order) : 0.1977079E+00 (-0.1383772E-01)
number of electron 674.0000009 magnetization 2.1979481
augmentation part 200.2083278 magnetization 2.0090782
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.156403 electrons x Angstroem
Tr[quadrupol] -14399.752882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -7.380312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42753E+00 rms(broyden)= 0.42752E+00
rms(prec ) = 0.43123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
3.0768 3.0768 1.8688 1.8688 2.2408 1.5500 1.5500 1.6184 0.7679 0.7679
1.0745 1.0745 1.0537 0.8517 0.8517 0.7789 0.7789 0.6876 0.6876 0.1118
0.1118 0.4669 0.4669 0.3340 0.3340 0.4468 0.4468 0.4396 0.1470 0.1652
0.1732 0.1770 0.3140 0.3140 0.3353 0.3256 0.3123 0.2815 0.2815 0.2124
0.2270 0.2421 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27125353
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402693.54493530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49881782
PAW double counting = 61601.14834829 -59979.66395500
entropy T*S EENTRO = -0.00072592
eigenvalues EBANDS = -2477.18317893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75359553 eV
energy without entropy = -412.75286961 energy(sigma->0) = -412.75335355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16223
total energy-change (2. order) : 0.4202705E-01 (-0.2034823E-01)
number of electron 674.0000009 magnetization 2.1771438
augmentation part 200.2052997 magnetization 1.9082847
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.172941 electrons x Angstroem
Tr[quadrupol] -14399.796869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction -8.160733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38582E+00 rms(broyden)= 0.38580E+00
rms(prec ) = 0.38886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
3.1649 3.1649 1.9239 1.9239 2.2242 1.5876 1.5876 1.6847 1.1083 1.1083
0.7172 0.7172 0.9257 0.9257 0.9712 0.7797 0.7797 0.7140 0.7140 0.1098
0.1098 0.5472 0.5472 0.3026 0.3026 0.4552 0.4552 0.4586 0.4080 0.2956
0.2956 0.1602 0.1697 0.1773 0.1751 0.3508 0.2127 0.2301 0.2484 0.2713
0.2713 0.2782 0.3181 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.49067358
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402697.24695221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42067364
PAW double counting = 61589.36472003 -59967.86668940
entropy T*S EENTRO = -0.00033983
eigenvalues EBANDS = -2472.59443426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71156847 eV
energy without entropy = -412.71122864 energy(sigma->0) = -412.71145519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15996
total energy-change (2. order) :-0.1494888E+00 (-0.1769034E-01)
number of electron 674.0000009 magnetization -0.0925883
augmentation part 200.1982834 magnetization -0.3855231
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.188662 electrons x Angstroem
Tr[quadrupol] -14399.864003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction -8.902554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35408E+00 rms(broyden)= 0.35407E+00
rms(prec ) = 0.35681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.1684 2.1684 1.8773 1.3334 1.3334 1.5258 1.5258 0.8044 1.0048 1.0048
1.0697 1.0697 1.0002 1.0002 0.7293 0.7293 0.8299 0.7798 0.0438 0.4284
0.4284 0.5480 0.5194 0.4388 0.3908 0.1572 0.1653 0.3221 0.3221 0.3308
0.3308 0.1851 0.3149 0.2387 0.2387 0.2064 0.2141 0.2660 0.2660 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74868616
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402701.12382522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26905344
PAW double counting = 61585.96316617 -59964.45866803
entropy T*S EENTRO = 0.00010422
eigenvalues EBANDS = -2467.98035395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86105723 eV
energy without entropy = -412.86116145 energy(sigma->0) = -412.86109197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17898
total energy-change (2. order) : 0.1005404E+01 (-0.1317647E+00)
number of electron 674.0000009 magnetization -0.0243005
augmentation part 200.2402669 magnetization -0.0296530
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.159341 electrons x Angstroem
Tr[quadrupol] -14398.953493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000743 eV
added-field ion interaction -7.518982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28117E+00 rms(broyden)= 0.28100E+00
rms(prec ) = 0.29003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.2516 2.2516 1.3480 1.3480 1.8630 1.4982 1.4982 0.8010 1.0058 1.0058
1.0264 1.0264 1.0230 1.0230 0.7285 0.7285 0.8052 0.8052 0.4355 0.4355
0.0445 0.5354 0.5354 0.4391 0.3873 0.3340 0.3340 0.1559 0.2349 0.2349
0.1669 0.1773 0.1950 0.3300 0.3159 0.3070 0.2137 0.2677 0.2677 0.2469
0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13255673
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402673.86876786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92849920
PAW double counting = 61495.40857102 -59873.91441759
entropy T*S EENTRO = -0.00047288
eigenvalues EBANDS = -2496.26240228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85565368 eV
energy without entropy = -411.85518080 energy(sigma->0) = -411.85549605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15832
total energy-change (2. order) : 0.3965330E+00 (-0.5375351E-02)
number of electron 674.0000009 magnetization 0.3516536
augmentation part 200.2349386 magnetization 0.3092849
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.163463 electrons x Angstroem
Tr[quadrupol] -14398.997815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000782 eV
added-field ion interaction -7.713503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28885E+00 rms(broyden)= 0.28883E+00
rms(prec ) = 0.29680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
2.2630 2.2630 1.8616 1.3123 1.3123 1.4884 1.4884 0.6009 1.2517 0.9348
0.9348 0.9490 0.9490 0.9723 0.7363 0.7363 0.7932 0.7932 0.0645 0.4193
0.4193 0.5356 0.5356 0.2750 0.2750 0.4260 0.3871 0.2949 0.2949 0.1621
0.1981 0.1981 0.1804 0.1938 0.3263 0.3168 0.3090 0.2128 0.2539 0.2539
0.2510 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.93799669
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402676.15583252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16466755
PAW double counting = 61482.88899333 -59861.39438548
entropy T*S EENTRO = -0.00055078
eigenvalues EBANDS = -2493.62078946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45912069 eV
energy without entropy = -411.45856991 energy(sigma->0) = -411.45893710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14097
total energy-change (2. order) :-0.2336199E+00 (-0.1796157E-02)
number of electron 674.0000009 magnetization 1.5577884
augmentation part 200.2311923 magnetization 1.4381563
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.164281 electrons x Angstroem
Tr[quadrupol] -14399.016397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000790 eV
added-field ion interaction -7.752103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28868E+00 rms(broyden)= 0.28868E+00
rms(prec ) = 0.29761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
2.1706 2.0266 2.0266 1.7646 1.1129 1.1129 1.4914 1.4914 1.1086 1.1086
1.0021 1.0021 0.9694 0.8977 0.8977 0.7435 0.7435 0.7334 0.7334 0.0945
0.0945 0.4444 0.4444 0.5598 0.5598 0.4179 0.4179 0.3289 0.3289 0.1563
0.2991 0.2991 0.1687 0.1802 0.1913 0.2220 0.2220 0.2126 0.2550 0.2550
0.2630 0.2630 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89938942
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402676.47281666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04140308
PAW double counting = 61492.52525191 -59871.02222514
entropy T*S EENTRO = -0.00031849
eigenvalues EBANDS = -2493.38420469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69274060 eV
energy without entropy = -411.69242211 energy(sigma->0) = -411.69263444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16718
total energy-change (2. order) : 0.6732730E+00 (-0.1067393E-01)
number of electron 674.0000009 magnetization 1.4349436
augmentation part 200.2181902 magnetization 1.0540063
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.196418 electrons x Angstroem
Tr[quadrupol] -14399.760741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001129 eV
added-field ion interaction -9.268546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29446E+00 rms(broyden)= 0.29446E+00
rms(prec ) = 0.30420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.5529 2.0617 2.0617 1.8627 1.1278 1.1278 1.6601 1.1273 1.1273 1.4119
0.4569 0.9855 0.9855 0.9896 0.9896 0.7261 0.7261 0.8366 0.8366 0.8037
0.0639 0.4343 0.4343 0.5666 0.5666 0.4556 0.4140 0.3367 0.3367 0.3197
0.3197 0.2913 0.2913 0.1530 0.2091 0.2091 0.1679 0.1682 0.1798 0.2052
0.2052 0.2641 0.2641 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38260678
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402696.64395762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64714289
PAW double counting = 61510.08734665 -59888.54084345
entropy T*S EENTRO = 0.00106329
eigenvalues EBANDS = -2471.67360611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01946759 eV
energy without entropy = -411.02053088 energy(sigma->0) = -411.01982202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12525
total energy-change (2. order) :-0.7062589E-01 (-0.6015638E-03)
number of electron 674.0000009 magnetization 1.1429299
augmentation part 200.2209430 magnetization 0.7784612
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.182498 electrons x Angstroem
Tr[quadrupol] -14399.558052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000974 eV
added-field ion interaction -8.611682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29547E+00 rms(broyden)= 0.29547E+00
rms(prec ) = 0.30540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.5684 2.5684 1.6507 1.6507 1.8284 1.4780 1.1521 1.1521 0.2514 0.7012
0.7012 0.7754 0.7754 0.8958 0.8958 0.9260 0.9260 0.0703 0.6324 0.6324
0.4403 0.4403 0.5238 0.5238 0.5101 0.3627 0.1569 0.1917 0.1917 0.1771
0.1795 0.2184 0.2184 0.2888 0.2888 0.2508 0.2508 0.3370 0.3183 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.03962502
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402691.59032665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56872172
PAW double counting = 61505.94988316 -59884.40564974
entropy T*S EENTRO = 0.00091940
eigenvalues EBANDS = -2477.37404638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09009348 eV
energy without entropy = -411.09101288 energy(sigma->0) = -411.09039995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16419
total energy-change (2. order) : 0.2124897E+00 (-0.7999269E-02)
number of electron 674.0000009 magnetization 1.1891325
augmentation part 200.2361424 magnetization 0.8643667
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.156429 electrons x Angstroem
Tr[quadrupol] -14399.212289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -7.381573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30098E+00 rms(broyden)= 0.30098E+00
rms(prec ) = 0.31279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
2.6548 2.6548 1.6381 1.6381 1.8260 1.4939 1.1697 1.1697 0.2859 0.6881
0.6881 0.7838 0.7838 0.9307 0.9307 0.8759 0.8759 0.0663 0.6288 0.6288
0.5834 0.5834 0.4189 0.4189 0.4727 0.4308 0.1566 0.1905 0.1905 0.1775
0.1768 0.2164 0.2164 0.3395 0.3305 0.2860 0.2860 0.3143 0.2947 0.2477
0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.26999229
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402681.36576371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61752853
PAW double counting = 61492.28268506 -59870.76194232
entropy T*S EENTRO = 0.00048282
eigenvalues EBANDS = -2488.64136647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87760382 eV
energy without entropy = -410.87808665 energy(sigma->0) = -410.87776476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14755
total energy-change (2. order) :-0.2358421E+00 (-0.1003011E-02)
number of electron 674.0000009 magnetization 1.2347914
augmentation part 200.2386698 magnetization 0.8837703
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.133998 electrons x Angstroem
Tr[quadrupol] -14398.913003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction -6.323109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29862E+00 rms(broyden)= 0.29862E+00
rms(prec ) = 0.31013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.7170 2.7170 2.0605 1.6742 1.6742 1.4527 1.2295 1.2295 0.2955 0.6790
0.6790 0.7780 0.7780 0.8868 0.8868 0.9542 0.9542 0.7265 0.7265 0.0661
0.6262 0.6262 0.4320 0.4320 0.4715 0.4715 0.3698 0.1566 0.1928 0.1928
0.1781 0.1743 0.2124 0.2124 0.3394 0.3303 0.3148 0.2865 0.2865 0.2479
0.2619 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32864731
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402674.79654197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42406619
PAW double counting = 61486.93487586 -59865.39867560
entropy T*S EENTRO = 0.00075700
eigenvalues EBANDS = -2496.32735472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11344595 eV
energy without entropy = -411.11420295 energy(sigma->0) = -411.11369829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15151
total energy-change (2. order) : 0.8000815E-01 (-0.2657725E-02)
number of electron 674.0000009 magnetization 1.2282510
augmentation part 200.2490819 magnetization 0.8477147
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.089125 electrons x Angstroem
Tr[quadrupol] -14398.374073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -4.205620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30523E+00 rms(broyden)= 0.30522E+00
rms(prec ) = 0.31689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.6030 2.6030 1.8352 1.8352 2.1797 1.5563 1.1647 1.1647 1.1098 1.1098
0.7788 0.7788 0.9357 0.9357 0.7273 0.7273 0.2249 0.7615 0.7615 0.0433
0.5956 0.5956 0.4673 0.4673 0.4836 0.4080 0.4080 0.4046 0.1570 0.1958
0.1958 0.1778 0.1745 0.2184 0.2184 0.2812 0.2812 0.3378 0.3202 0.3221
0.2417 0.2574 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.44642920
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402661.82979986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45192491
PAW double counting = 61484.74350700 -59863.21441349
entropy T*S EENTRO = 0.00077040
eigenvalues EBANDS = -2511.35263594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03343781 eV
energy without entropy = -411.03420821 energy(sigma->0) = -411.03369461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9908
total energy-change (2. order) : 0.6097937E-04 (-0.1623567E-04)
number of electron 674.0000009 magnetization 1.2315843
augmentation part 200.2491501 magnetization 0.8520292
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.088189 electrons x Angstroem
Tr[quadrupol] -14398.363389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction -4.161447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30528E+00 rms(broyden)= 0.30528E+00
rms(prec ) = 0.31696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
2.5690 2.5690 2.2096 1.8604 1.8604 1.5342 1.4789 1.4789 0.9962 0.9962
0.9346 0.9346 0.7633 0.7633 0.2275 0.6478 0.6478 0.7831 0.7831 0.6227
0.6227 0.4934 0.4934 0.0268 0.4825 0.3843 0.3843 0.4025 0.1170 0.2283
0.2283 0.3378 0.1597 0.1752 0.1752 0.3178 0.3178 0.1905 0.2761 0.2761
0.2217 0.2371 0.2532 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.49060668
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402661.56302517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45100619
PAW double counting = 61484.68882019 -59863.16026354
entropy T*S EENTRO = 0.00074994
eigenvalues EBANDS = -2511.66205109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03337683 eV
energy without entropy = -411.03412676 energy(sigma->0) = -411.03362681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7662
total energy-change (2. order) :-0.1257420E-01 (-0.1940484E-04)
number of electron 674.0000009 magnetization 0.2749166
augmentation part 200.2485221 magnetization -0.1046531
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.089992 electrons x Angstroem
Tr[quadrupol] -14398.378924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction -4.246535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30523E+00 rms(broyden)= 0.30523E+00
rms(prec ) = 0.31678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
2.3940 2.3940 1.6723 1.6723 1.6359 1.6359 0.9371 0.9371 1.1580 1.1580
0.8527 0.8527 0.8476 0.8476 0.5821 0.5821 0.6722 0.6722 0.0260 0.5790
0.2964 0.2964 0.0826 0.4578 0.3849 0.1990 0.1990 0.1569 0.1716 0.3273
0.3273 0.3261 0.2906 0.2906 0.2709 0.2709 0.2003 0.2183 0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.40550959
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402661.94836376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44432305
PAW double counting = 61484.78745132 -59863.25921009
entropy T*S EENTRO = 0.00076260
eigenvalues EBANDS = -2511.19720372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04595103 eV
energy without entropy = -411.04671363 energy(sigma->0) = -411.04620523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) :-0.3332032E+01 (-0.3538554E+00)
number of electron 674.0000009 magnetization 0.5230451
augmentation part 200.2566503 magnetization 0.4313217
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063437 electrons x Angstroem
Tr[quadrupol] -14397.963108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -3.182749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28398E+00 rms(broyden)= 0.28387E+00
rms(prec ) = 0.29946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
2.3220 2.3220 1.6553 1.6553 1.6912 1.6912 0.9761 0.9761 1.1108 1.1108
0.8446 0.8446 0.8449 0.8449 0.7712 0.6187 0.6187 0.0411 0.3527 0.3527
0.6217 0.5104 0.5104 0.5252 0.1036 0.1903 0.1903 0.1568 0.3381 0.3381
0.1722 0.3062 0.3062 0.2851 0.2851 0.2523 0.2523 0.2057 0.2181 0.2559
0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46941500
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402648.52877250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39231816
PAW double counting = 61539.34231693 -59917.83501519
entropy T*S EENTRO = -0.00006140
eigenvalues EBANDS = -2526.93896385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37798286 eV
energy without entropy = -414.37792146 energy(sigma->0) = -414.37796240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17867
total energy-change (2. order) :-0.1952863E+00 (-0.6720606E-01)
number of electron 674.0000009 magnetization 0.8404107
augmentation part 200.2239464 magnetization 0.6886384
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.184379 electrons x Angstroem
Tr[quadrupol] -14399.172116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000995 eV
added-field ion interaction -9.250588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26648E+00 rms(broyden)= 0.26644E+00
rms(prec ) = 0.27460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.4281 2.4281 1.7237 1.7237 1.6397 1.6397 1.0210 1.0210 1.1459 1.1459
0.2868 0.8340 0.8340 0.8252 0.8252 0.8396 0.0734 0.5798 0.5798 0.6369
0.5878 0.2909 0.2909 0.5148 0.5148 0.1118 0.1888 0.1888 0.1569 0.1722
0.3421 0.3421 0.3106 0.3106 0.2950 0.2950 0.2138 0.2138 0.2579 0.2579
0.2592 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40069895
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402679.86046422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42729299
PAW double counting = 61542.69222982 -59921.18333052
entropy T*S EENTRO = -0.00008891
eigenvalues EBANDS = -2489.77038721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57326912 eV
energy without entropy = -414.57318021 energy(sigma->0) = -414.57323949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17776
total energy-change (2. order) : 0.9635400E+00 (-0.1244002E+00)
number of electron 674.0000009 magnetization 0.7787807
augmentation part 200.2395180 magnetization 0.5403531
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.132199 electrons x Angstroem
Tr[quadrupol] -14398.639490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction -6.632616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24584E+00 rms(broyden)= 0.24581E+00
rms(prec ) = 0.25336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.3301 2.3301 1.5544 1.5544 1.4471 1.4471 0.6499 1.3503 1.3503 1.0772
1.0772 0.7986 0.7986 0.8755 0.8755 0.8402 0.8182 0.5607 0.5607 0.0643
0.6088 0.3286 0.3286 0.5344 0.4346 0.4346 0.1181 0.3503 0.3503 0.1846
0.1846 0.1578 0.1726 0.3378 0.2017 0.2204 0.2472 0.2472 0.2988 0.2988
0.2528 0.2731 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01915453
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402669.01208447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78662569
PAW double counting = 61528.70546987 -59907.20987262
entropy T*S EENTRO = 0.00000337
eigenvalues EBANDS = -2502.61980544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60972908 eV
energy without entropy = -413.60973245 energy(sigma->0) = -413.60973021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17704
total energy-change (2. order) : 0.6054938E+00 (-0.3280829E-01)
number of electron 674.0000009 magnetization 0.7615200
augmentation part 200.2478643 magnetization 0.5251954
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.075133 electrons x Angstroem
Tr[quadrupol] -14398.007116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -3.769543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24344E+00 rms(broyden)= 0.24341E+00
rms(prec ) = 0.25078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
2.4514 2.4514 2.4794 1.8275 1.8275 1.2913 1.2913 1.0671 1.0671 0.3412
1.1229 0.7657 0.7657 0.9164 0.9164 0.6293 0.6293 0.8152 0.8152 0.0488
0.6216 0.5359 0.4625 0.4625 0.3146 0.3146 0.4505 0.4047 0.1589 0.1589
0.2059 0.2059 0.1578 0.1718 0.1857 0.3359 0.2085 0.3063 0.3063 0.2916
0.2916 0.2492 0.2605 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88257365
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402656.84317461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12061538
PAW double counting = 61526.88907251 -59905.42387579
entropy T*S EENTRO = -0.00023204
eigenvalues EBANDS = -2517.34999440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00423532 eV
energy without entropy = -413.00400327 energy(sigma->0) = -413.00415797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17744
total energy-change (2. order) :-0.2856301E+00 (-0.1917408E-01)
number of electron 674.0000009 magnetization 0.8052226
augmentation part 200.2651696 magnetization 0.5796013
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.009833 electrons x Angstroem
Tr[quadrupol] -14397.030930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.493323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25114E+00 rms(broyden)= 0.25111E+00
rms(prec ) = 0.25950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
3.2140 3.2140 1.4683 1.4683 1.5619 1.3193 0.9690 0.9690 1.0155 0.9827
0.9827 0.6458 0.6458 0.7915 0.7915 0.1815 0.1815 0.6153 0.6153 0.5186
0.5186 0.5114 0.4170 0.2591 0.2591 0.3653 0.1674 0.1674 0.1518 0.1623
0.3358 0.1983 0.1983 0.3063 0.2154 0.2471 0.2471 0.2895 0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14560155
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402632.68907073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98788832
PAW double counting = 61540.38115661 -59918.95340721
entropy T*S EENTRO = -0.00081127
eigenvalues EBANDS = -2545.88200268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28986543 eV
energy without entropy = -413.28905416 energy(sigma->0) = -413.28959501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17530
total energy-change (2. order) : 0.9077412E-01 (-0.4509314E-02)
number of electron 674.0000009 magnetization 0.7695634
augmentation part 200.2742033 magnetization 0.5547788
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.048057 electrons x Angstroem
Tr[quadrupol] -14396.920073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 2.554465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25069E+00 rms(broyden)= 0.25069E+00
rms(prec ) = 0.26108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
3.2136 3.2136 1.3559 1.3559 1.5358 1.0306 1.0306 1.1711 1.1711 0.9797
0.9797 1.0182 0.6403 0.6403 0.7967 0.7463 0.5948 0.5948 0.0624 0.0624
0.4607 0.4607 0.4768 0.3893 0.3893 0.2782 0.2782 0.1611 0.1611 0.1497
0.3341 0.1713 0.3072 0.2090 0.2090 0.2140 0.2546 0.2546 0.2909 0.2500
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20667844
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402633.48366290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08358578
PAW double counting = 61552.43991332 -59930.97681398
entropy T*S EENTRO = -0.00076705
eigenvalues EBANDS = -2547.18880492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.19909132 eV
energy without entropy = -413.19832427 energy(sigma->0) = -413.19883563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14731
total energy-change (2. order) :-0.8904226E-01 (-0.6813741E-03)
number of electron 674.0000009 magnetization 0.8031164
augmentation part 200.2733768 magnetization 0.6028644
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.048072 electrons x Angstroem
Tr[quadrupol] -14396.941629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 2.698687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25069E+00 rms(broyden)= 0.25069E+00
rms(prec ) = 0.26239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
3.2754 3.2754 1.4935 1.4935 1.5095 1.5095 1.4776 0.9549 0.9549 1.0336
1.0336 0.9989 0.6455 0.6455 0.8047 0.8047 0.6000 0.6000 0.4979 0.4979
0.0273 0.0006 0.4619 0.4619 0.1346 0.2680 0.2680 0.3439 0.3439 0.2051
0.2051 0.3328 0.3095 0.1698 0.2621 0.2621 0.2008 0.2008 0.2213 0.2213
0.2126 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35090100
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402632.95809130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03070474
PAW double counting = 61554.65901043 -59933.20159651
entropy T*S EENTRO = -0.00068865
eigenvalues EBANDS = -2547.88915325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28813357 eV
energy without entropy = -413.28744492 energy(sigma->0) = -413.28790402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16925
total energy-change (2. order) :-0.1731058E-01 (-0.1779536E-02)
number of electron 674.0000009 magnetization 0.9317221
augmentation part 200.2622166 magnetization 0.7297084
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.006672 electrons x Angstroem
Tr[quadrupol] -14397.296991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.374580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24095E+00 rms(broyden)= 0.24095E+00
rms(prec ) = 0.25131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
3.3619 3.3619 1.5093 1.5093 1.6462 1.6462 1.3695 0.9742 0.9742 1.0689
1.0689 1.0031 0.8229 0.8229 0.6210 0.6210 0.0662 0.6894 0.5544 0.5544
0.0338 0.4607 0.4607 0.4973 0.4973 0.3825 0.2507 0.2507 0.1357 0.3325
0.1698 0.2020 0.2020 0.2048 0.2048 0.2052 0.2409 0.2409 0.2619 0.2619
0.3091 0.2928 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02685997
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402640.83833952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96726276
PAW double counting = 61566.56981563 -59945.13176336
entropy T*S EENTRO = -0.00064752
eigenvalues EBANDS = -2537.61941210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30544415 eV
energy without entropy = -413.30479663 energy(sigma->0) = -413.30522831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15735
total energy-change (2. order) :-0.7335173E-01 (-0.3892367E-03)
number of electron 674.0000009 magnetization 1.0457503
augmentation part 200.2556168 magnetization 0.8213643
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.012669 electrons x Angstroem
Tr[quadrupol] -14397.398493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.711236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24077E+00 rms(broyden)= 0.24077E+00
rms(prec ) = 0.24939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
3.4448 3.4448 2.2084 1.5002 1.5002 1.4140 1.3330 1.3330 0.9692 0.9692
0.9228 0.9228 0.9393 0.9393 0.6476 0.6476 0.7471 0.6837 0.6837 0.0951
0.5085 0.4894 0.4129 0.4129 0.3900 0.1085 0.2606 0.2606 0.1325 0.1771
0.1771 0.3423 0.3423 0.1691 0.2967 0.2967 0.2056 0.2056 0.2070 0.2365
0.2365 0.2598 0.2598 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94104036
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402643.24833759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89676861
PAW double counting = 61574.90034870 -59953.47264309
entropy T*S EENTRO = -0.00056951
eigenvalues EBANDS = -2534.11618334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37879588 eV
energy without entropy = -413.37822636 energy(sigma->0) = -413.37860604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16659
total energy-change (2. order) :-0.3045709E+00 (-0.7747561E-02)
number of electron 674.0000009 magnetization 0.8296148
augmentation part 200.2524793 magnetization 0.5797056
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.020488 electrons x Angstroem
Tr[quadrupol] -14397.183888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.089054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24279E+00 rms(broyden)= 0.24278E+00
rms(prec ) = 0.25077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
3.1640 1.9072 1.9072 1.8963 1.3472 1.3472 1.2271 1.2271 1.0721 0.9595
0.9595 0.8634 0.7154 0.7154 0.6895 0.0889 0.5067 0.5067 0.5471 0.5471
0.4443 0.4443 0.2563 0.2563 0.1144 0.1144 0.3368 0.3368 0.3381 0.3172
0.1659 0.2832 0.2741 0.2741 0.2028 0.2028 0.2400 0.1961 0.2098 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56321504
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402636.13669542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68600772
PAW double counting = 61577.17800159 -59955.74365841
entropy T*S EENTRO = -0.00041790
eigenvalues EBANDS = -2540.95059935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68336673 eV
energy without entropy = -413.68294883 energy(sigma->0) = -413.68322743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17880
total energy-change (2. order) :-0.9097050E+00 (-0.1636523E+00)
number of electron 674.0000009 magnetization 0.7938841
augmentation part 200.2638364 magnetization 0.5841801
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.036608 electrons x Angstroem
Tr[quadrupol] -14396.734982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.945917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26200E+00 rms(broyden)= 0.26193E+00
rms(prec ) = 0.27216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
3.0746 2.1464 2.1464 1.8070 1.2629 1.2629 1.1728 1.1728 1.1619 1.0016
1.0016 0.9154 0.7500 0.7500 0.7108 0.1524 0.1524 0.4156 0.4156 0.5742
0.5243 0.5243 0.4674 0.3780 0.3780 0.1263 0.3556 0.3556 0.3207 0.2673
0.2673 0.1637 0.1707 0.2856 0.2856 0.2749 0.2430 0.1887 0.2143 0.2143
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70632529
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402618.35634696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26907883
PAW double counting = 61579.07813287 -59957.61039839
entropy T*S EENTRO = 0.00030960
eigenvalues EBANDS = -2558.40095301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59307178 eV
energy without entropy = -414.59338138 energy(sigma->0) = -414.59317498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15829
total energy-change (2. order) : 0.6192179E-01 (-0.1272410E-02)
number of electron 674.0000009 magnetization 0.7814858
augmentation part 200.2681072 magnetization 0.5882610
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.013632 electrons x Angstroem
Tr[quadrupol] -14396.477243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.724600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26160E+00 rms(broyden)= 0.26160E+00
rms(prec ) = 0.27202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
3.0643 1.9614 1.9614 1.9541 1.1463 1.1463 1.2402 1.2402 1.1117 1.0187
1.0187 0.9251 0.1945 0.4502 0.4502 0.7087 0.7087 0.7493 0.5839 0.5392
0.5392 0.4758 0.3971 0.3971 0.1429 0.1429 0.1155 0.3624 0.3624 0.3436
0.3116 0.2723 0.2723 0.1616 0.1717 0.2711 0.2711 0.2330 0.2330 0.2146
0.2146 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92767612
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402611.13540072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32294995
PAW double counting = 61578.59442902 -59957.13561074
entropy T*S EENTRO = 0.00021036
eigenvalues EBANDS = -2566.82618396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53114999 eV
energy without entropy = -414.53136034 energy(sigma->0) = -414.53122011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.6095902E-02 (-0.1570653E-03)
number of electron 674.0000009 magnetization 0.7054377
augmentation part 200.2674497 magnetization 0.5128021
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.016557 electrons x Angstroem
Tr[quadrupol] -14396.496970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.880101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26319E+00 rms(broyden)= 0.26319E+00
rms(prec ) = 0.27356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6988
2.7921 2.3570 2.3570 2.0389 1.2093 1.2093 1.1826 1.1826 1.2528 0.9669
0.9669 0.8079 0.8079 0.9241 0.3905 0.3905 0.7473 0.5357 0.5357 0.5660
0.5193 0.5193 0.4825 0.4114 0.4114 0.1199 0.3668 0.3668 0.2164 0.2164
0.1630 0.2805 0.2805 0.3148 0.3148 0.1906 0.2009 0.2009 0.2192 0.2192
0.2739 0.2739 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77217196
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402611.50872321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33201246
PAW double counting = 61577.09226383 -59955.63310064
entropy T*S EENTRO = 0.00022025
eigenvalues EBANDS = -2566.30067872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52505408 eV
energy without entropy = -414.52527433 energy(sigma->0) = -414.52512750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17847
total energy-change (2. order) : 0.5427713E+00 (-0.9675422E-01)
number of electron 674.0000009 magnetization 0.8085487
augmentation part 200.2894661 magnetization 0.6736744
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.100296 electrons x Angstroem
Tr[quadrupol] -14395.731097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 5.331248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28702E+00 rms(broyden)= 0.28697E+00
rms(prec ) = 0.30074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
2.6882 2.6882 2.4881 1.3802 1.3802 1.5043 1.5043 1.1500 1.1500 1.1875
0.8349 0.8349 0.9666 0.8569 0.3814 0.3814 0.6498 0.6498 0.7072 0.6098
0.5620 0.5620 0.3112 0.3112 0.4714 0.3566 0.3566 0.3780 0.3780 0.1197
0.3297 0.3297 0.1616 0.2392 0.2392 0.1856 0.1944 0.2044 0.2175 0.2175
0.2867 0.2867 0.2753 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98323541
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402594.90245471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63287830
PAW double counting = 61599.37744732 -59977.94231818
entropy T*S EENTRO = -0.00093421
eigenvalues EBANDS = -2588.85091667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98228276 eV
energy without entropy = -413.98134856 energy(sigma->0) = -413.98197136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17875
total energy-change (2. order) : 0.1042943E+01 (-0.7357604E-01)
number of electron 674.0000009 magnetization 1.1414995
augmentation part 200.3128758 magnetization 0.9830743
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.190183 electrons x Angstroem
Tr[quadrupol] -14395.001675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001058 eV
added-field ion interaction 10.109194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32057E+00 rms(broyden)= 0.32052E+00
rms(prec ) = 0.33594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6894
2.7044 2.7044 1.2012 1.2012 1.4591 1.4591 1.4087 0.9841 0.9841 1.1628
0.7077 0.7077 0.9334 0.8457 0.6463 0.6463 0.7125 0.7125 0.5365 0.2915
0.2915 0.4346 0.4346 0.4797 0.1114 0.3978 0.1586 0.1772 0.1772 0.2626
0.2626 0.2056 0.2158 0.2158 0.3327 0.3038 0.3038 0.2758 0.2758 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76041685
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402578.63334176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32396085
PAW double counting = 61595.42974822 -59973.99148992
entropy T*S EENTRO = -0.00179110
eigenvalues EBANDS = -2609.54762272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.93933961 eV
energy without entropy = -412.93754851 energy(sigma->0) = -412.93874257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17911
total energy-change (2. order) : 0.1767234E+01 (-0.9504540E-01)
number of electron 674.0000009 magnetization 1.3258936
augmentation part 200.3227985 magnetization 1.0708381
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.208299 electrons x Angstroem
Tr[quadrupol] -14395.646460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction 11.693635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38693E+00 rms(broyden)= 0.38687E+00
rms(prec ) = 0.41090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.6467 2.6467 1.1691 1.1691 1.4661 1.4661 1.4360 0.8231 0.8231 1.0134
1.0134 1.1653 0.9340 0.8492 0.6455 0.6455 0.7191 0.7191 0.5314 0.4980
0.4980 0.3030 0.3030 0.4724 0.0965 0.1247 0.3902 0.1753 0.1753 0.2124
0.2124 0.2058 0.2375 0.2375 0.3404 0.3404 0.2490 0.2888 0.2888 0.2967
0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34464720
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402596.72037218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68151222
PAW double counting = 61589.73033415 -59968.34595617
entropy T*S EENTRO = -0.00176015
eigenvalues EBANDS = -2592.58129056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17210549 eV
energy without entropy = -411.17034535 energy(sigma->0) = -411.17151878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17617
total energy-change (2. order) : 0.1833715E+00 (-0.3935743E-02)
number of electron 674.0000009 magnetization 1.3232328
augmentation part 200.3271813 magnetization 1.0126072
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.254968 electrons x Angstroem
Tr[quadrupol] -14395.373656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001902 eV
added-field ion interaction 15.074298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38409E+00 rms(broyden)= 0.38409E+00
rms(prec ) = 0.40571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.7381 2.3702 1.3151 1.3151 1.4724 1.4724 1.4538 1.0596 1.0596 0.6023
0.6023 1.1585 0.9463 0.9302 0.7815 0.7815 0.6363 0.6363 0.0734 0.5644
0.5644 0.5314 0.3090 0.3090 0.4274 0.1116 0.3919 0.3731 0.1515 0.3320
0.3012 0.3012 0.1746 0.1826 0.2906 0.2906 0.2488 0.2488 0.2035 0.2274
0.2274 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.72467792
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402593.00388752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90429556
PAW double counting = 61584.81202406 -59963.43019307
entropy T*S EENTRO = -0.00181004
eigenvalues EBANDS = -2599.71462086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98873397 eV
energy without entropy = -410.98692393 energy(sigma->0) = -410.98813062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9750
total energy-change (2. order) :-0.4724165E-02 (-0.3377362E-04)
number of electron 674.0000009 magnetization 1.3179627
augmentation part 200.3275069 magnetization 1.0069245
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.254962 electrons x Angstroem
Tr[quadrupol] -14395.367874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001902 eV
added-field ion interaction 15.073948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38483E+00 rms(broyden)= 0.38483E+00
rms(prec ) = 0.40656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
2.4769 2.4769 1.3433 1.3433 1.4538 1.4538 1.4551 1.1924 1.1924 1.1785
0.4646 0.4646 0.9341 0.9341 0.8134 0.8134 0.6640 0.6640 0.5834 0.5834
0.2071 0.2071 0.5277 0.4116 0.4067 0.4067 0.3195 0.3195 0.1173 0.1659
0.2109 0.2109 0.1824 0.3208 0.2837 0.2837 0.2886 0.2886 0.1987 0.2554
0.2554 0.2219 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.72432793
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402592.85374076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89759828
PAW double counting = 61584.94175585 -59963.55962531
entropy T*S EENTRO = -0.00180662
eigenvalues EBANDS = -2599.86274750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99345813 eV
energy without entropy = -410.99165151 energy(sigma->0) = -410.99285593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) : 0.8357737E-01 (-0.1807640E-03)
number of electron 674.0000009 magnetization 1.3332733
augmentation part 200.3300069 magnetization 1.0169925
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.260810 electrons x Angstroem
Tr[quadrupol] -14395.330846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001990 eV
added-field ion interaction 15.419700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39042E+00 rms(broyden)= 0.39042E+00
rms(prec ) = 0.41273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
2.5328 2.5328 1.3892 1.3892 1.4816 1.4816 1.4656 0.5811 1.1779 1.1779
1.1771 0.5302 0.5302 0.9418 0.9418 0.8024 0.8024 0.6581 0.6581 0.5696
0.5696 0.2661 0.2661 0.5284 0.4204 0.4204 0.4262 0.1042 0.3202 0.3202
0.2687 0.2687 0.2105 0.2105 0.1695 0.1834 0.1930 0.2198 0.2374 0.2536
0.3128 0.2833 0.2944 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.06999169
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402592.19806632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96829207
PAW double counting = 61583.86851940 -59962.48725122
entropy T*S EENTRO = -0.00185296
eigenvalues EBANDS = -2600.85029341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90988077 eV
energy without entropy = -410.90802781 energy(sigma->0) = -410.90926312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16179
total energy-change (2. order) :-0.2489520E+00 (-0.1712527E-02)
number of electron 674.0000009 magnetization 1.0411806
augmentation part 200.3200445 magnetization 0.7374633
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.233403 electrons x Angstroem
Tr[quadrupol] -14395.516386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001594 eV
added-field ion interaction 13.799341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36808E+00 rms(broyden)= 0.36808E+00
rms(prec ) = 0.38850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
2.9626 2.0911 1.4112 1.4112 1.0858 1.3008 1.3008 1.4094 1.2629 1.0430
1.0430 0.5956 0.5956 0.9282 0.8642 0.6741 0.6741 0.6966 0.3280 0.3280
0.5043 0.5043 0.4499 0.4499 0.3968 0.3968 0.1130 0.3501 0.2431 0.2431
0.1935 0.1935 0.1834 0.2078 0.3114 0.2843 0.2843 0.2542 0.2856 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.45002888
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402596.30951481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73061152
PAW double counting = 61586.14822980 -59964.76213056
entropy T*S EENTRO = -0.00184804
eigenvalues EBANDS = -2595.13498951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15883274 eV
energy without entropy = -411.15698470 energy(sigma->0) = -411.15821673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1857029E+01 (-0.1806770E+00)
number of electron 674.0000009 magnetization 1.0320883
augmentation part 200.1997473 magnetization 0.8318970
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.312308 electrons x Angstroem
Tr[quadrupol] -14400.032000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002853 eV
added-field ion interaction -16.600774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30255E+00 rms(broyden)= 0.30242E+00
rms(prec ) = 0.30830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.9140 2.1103 1.1005 1.3553 1.3553 1.3415 1.3415 1.4481 1.2035 1.2035
0.5973 0.5973 0.9672 0.9092 0.9092 0.6726 0.6726 0.6706 0.6351 0.3389
0.3389 0.1123 0.5134 0.4622 0.4622 0.3948 0.3948 0.2467 0.2467 0.1797
0.1992 0.1992 0.3521 0.2070 0.3100 0.3100 0.2479 0.2527 0.2852 0.2852
0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.04865422
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402702.63707786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19802773
PAW double counting = 61628.63653082 -60007.16018484
entropy T*S EENTRO = 0.00020564
eigenvalues EBANDS = -2458.82279740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01586171 eV
energy without entropy = -413.01606735 energy(sigma->0) = -413.01593026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17908
total energy-change (2. order) : 0.1203220E+01 (-0.2922559E-01)
number of electron 674.0000009 magnetization 0.9197669
augmentation part 200.1993269 magnetization 0.7233301
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.347977 electrons x Angstroem
Tr[quadrupol] -14400.458008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003542 eV
added-field ion interaction -17.458532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29947E+00 rms(broyden)= 0.29946E+00
rms(prec ) = 0.30744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
2.8346 2.1073 1.2508 1.2508 0.8391 1.6515 1.4311 1.4311 1.2554 1.2554
0.5924 0.5924 0.9351 0.9351 0.8866 0.6553 0.6553 0.6924 0.6924 0.5495
0.3440 0.3440 0.1082 0.4471 0.4471 0.3968 0.3968 0.1788 0.1788 0.2557
0.2557 0.1798 0.3491 0.3200 0.3200 0.2015 0.2119 0.2517 0.2517 0.2844
0.2844 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.19020710
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402709.33499250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08279082
PAW double counting = 61631.03370171 -60009.51562745
entropy T*S EENTRO = 0.00009473
eigenvalues EBANDS = -2450.98959607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81264167 eV
energy without entropy = -411.81273640 energy(sigma->0) = -411.81267325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17840
total energy-change (2. order) : 0.5841343E+00 (-0.3623589E-01)
number of electron 674.0000009 magnetization 0.9140530
augmentation part 200.2001776 magnetization 0.7044649
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.388290 electrons x Angstroem
Tr[quadrupol] -14400.709024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004411 eV
added-field ion interaction -17.164086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31390E+00 rms(broyden)= 0.31387E+00
rms(prec ) = 0.32139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
2.7995 2.7995 2.0173 1.1669 1.1669 1.1906 1.1906 1.2733 1.2733 0.6499
0.6499 0.4497 0.4497 0.9897 0.9897 0.8746 0.6491 0.6491 0.6806 0.6806
0.3532 0.3532 0.5241 0.4452 0.4452 0.3789 0.3789 0.1035 0.3496 0.2633
0.2633 0.1764 0.1764 0.1796 0.3208 0.3208 0.2020 0.2763 0.2763 0.2569
0.2569 0.2580 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.48378449
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402709.78271674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40981446
PAW double counting = 61632.21591688 -60010.66401848
entropy T*S EENTRO = 0.00011721
eigenvalues EBANDS = -2450.61218513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22850733 eV
energy without entropy = -411.22862454 energy(sigma->0) = -411.22854640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15453
total energy-change (2. order) : 0.7331528E-01 (-0.1795313E-02)
number of electron 674.0000009 magnetization 0.7620171
augmentation part 200.1990240 magnetization 0.5474732
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.399909 electrons x Angstroem
Tr[quadrupol] -14400.803031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004679 eV
added-field ion interaction -16.484533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31827E+00 rms(broyden)= 0.31826E+00
rms(prec ) = 0.32590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
3.0597 3.0597 2.0500 1.0166 1.0166 1.2754 1.2754 1.2775 1.2775 1.1393
1.1393 0.5778 0.5778 0.9504 0.9504 0.8720 0.7367 0.7367 0.6491 0.6491
0.2968 0.2968 0.5321 0.4087 0.4087 0.4587 0.4497 0.1076 0.3887 0.3688
0.1666 0.1811 0.1968 0.1968 0.2465 0.2465 0.2121 0.3136 0.3136 0.2462
0.2648 0.2648 0.2767 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16306991
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402709.69722797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45514089
PAW double counting = 61633.04158606 -60011.48636421
entropy T*S EENTRO = 0.00013544
eigenvalues EBANDS = -2451.35231214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15519205 eV
energy without entropy = -411.15532748 energy(sigma->0) = -411.15523719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17546
total energy-change (2. order) :-0.1079021E+01 (-0.3750235E-01)
number of electron 674.0000009 magnetization 0.1152853
augmentation part 200.1938485 magnetization -0.0482113
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.360485 electrons x Angstroem
Tr[quadrupol] -14400.608379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003802 eV
added-field ion interaction -13.783905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29805E+00 rms(broyden)= 0.29804E+00
rms(prec ) = 0.30634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.4413 2.4413 1.1696 1.1696 1.7389 1.5663 1.5663 0.6338 0.6338 1.1306
1.1306 1.0236 0.8773 0.8773 0.9351 0.8098 0.5815 0.5815 0.6239 0.6239
0.3852 0.3852 0.4815 0.4815 0.1165 0.1654 0.1863 0.1863 0.2578 0.2578
0.3651 0.2162 0.2323 0.3310 0.3310 0.3160 0.2658 0.2658 0.2784 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.86457522
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402706.40475057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76314014
PAW double counting = 61631.46429858 -60009.91295840
entropy T*S EENTRO = 0.00007389
eigenvalues EBANDS = -2457.72937173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23421288 eV
energy without entropy = -412.23428677 energy(sigma->0) = -412.23423751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) :-0.2908258E+01 (-0.4397684E+00)
number of electron 674.0000009 magnetization 0.0940163
augmentation part 200.1916572 magnetization 0.1115731
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.275842 electrons x Angstroem
Tr[quadrupol] -14399.955669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002226 eV
added-field ion interaction -12.193427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25632E+00 rms(broyden)= 0.25609E+00
rms(prec ) = 0.26228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
2.4218 2.4218 1.2726 1.2726 1.7349 1.5868 1.5868 1.1450 1.1450 0.6355
0.6355 1.0288 0.9342 0.8156 0.8156 0.8046 0.5878 0.5878 0.6455 0.6455
0.3750 0.3750 0.5053 0.4940 0.1126 0.1610 0.3729 0.1911 0.1911 0.2490
0.2490 0.3287 0.3287 0.2165 0.3163 0.2368 0.2817 0.2817 0.2901 0.2591
0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45662850
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402700.71155553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14179945
PAW double counting = 61636.84145619 -60015.32105813
entropy T*S EENTRO = -0.00039288
eigenvalues EBANDS = -2466.27012814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14247055 eV
energy without entropy = -415.14207767 energy(sigma->0) = -415.14233959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17630
total energy-change (2. order) : 0.1349299E+00 (-0.5879773E-02)
number of electron 674.0000009 magnetization 0.0025083
augmentation part 200.1941417 magnetization 0.0293020
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.286043 electrons x Angstroem
Tr[quadrupol] -14400.021761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002394 eV
added-field ion interaction -13.497762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21839E+00 rms(broyden)= 0.21836E+00
rms(prec ) = 0.22571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
3.0178 3.0178 1.9302 1.6862 1.6862 1.5230 1.5230 1.0299 1.0299 1.1074
0.5683 0.5683 0.9240 0.9240 0.7491 0.7491 0.5925 0.5925 0.6875 0.6115
0.6115 0.3142 0.3142 0.0953 0.4609 0.3788 0.3788 0.3707 0.1611 0.1793
0.1793 0.2591 0.2591 0.3158 0.3158 0.3143 0.2093 0.2241 0.2832 0.2605
0.2605 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.15212546
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402701.81200931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22900619
PAW double counting = 61639.71598996 -60018.17891956
entropy T*S EENTRO = -0.00008110
eigenvalues EBANDS = -2463.83443229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00754066 eV
energy without entropy = -415.00745956 energy(sigma->0) = -415.00751363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17775
total energy-change (2. order) :-0.5073897E+00 (-0.3671523E-01)
number of electron 674.0000009 magnetization -0.0295609
augmentation part 200.2029429 magnetization 0.0374162
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.258666 electrons x Angstroem
Tr[quadrupol] -14399.700578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001957 eV
added-field ion interaction -12.205901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17458E+00 rms(broyden)= 0.17453E+00
rms(prec ) = 0.17968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7373
3.0152 3.0152 2.0301 1.8761 1.8761 1.6154 1.6154 1.0021 1.0021 1.1426
0.9238 0.9238 0.5154 0.5154 0.6128 0.6128 0.7279 0.3472 0.3472 0.5986
0.5986 0.6009 0.6009 0.4758 0.4758 0.4609 0.1056 0.3673 0.3454 0.1610
0.2303 0.2303 0.1822 0.2099 0.2099 0.2073 0.3150 0.3053 0.2443 0.2727
0.2727 0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44442337
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402696.24093104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93603370
PAW double counting = 61649.54521482 -60028.01080134
entropy T*S EENTRO = -0.00023966
eigenvalues EBANDS = -2470.90941020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51493035 eV
energy without entropy = -415.51469070 energy(sigma->0) = -415.51485047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15134
total energy-change (2. order) :-0.1137375E+00 (-0.2470111E-02)
number of electron 674.0000009 magnetization -0.0508938
augmentation part 200.2011530 magnetization 0.0203922
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.269932 electrons x Angstroem
Tr[quadrupol] -14399.725023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002132 eV
added-field ion interaction -12.737518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16930E+00 rms(broyden)= 0.16929E+00
rms(prec ) = 0.17443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.9045 2.9045 2.1930 2.1930 1.7388 1.6117 1.6117 1.2524 1.2524 1.1396
0.9325 0.9325 0.6883 0.6883 0.4611 0.4611 0.6437 0.6437 0.7054 0.7054
0.5913 0.5913 0.3233 0.3233 0.4809 0.4672 0.1192 0.3655 0.3655 0.3443
0.1602 0.1802 0.1802 0.2705 0.2705 0.1895 0.2063 0.3097 0.2946 0.2946
0.2813 0.2430 0.2521 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.91263159
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402695.66120301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87592785
PAW double counting = 61651.43524650 -60029.89280599
entropy T*S EENTRO = -0.00024167
eigenvalues EBANDS = -2471.01900306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62866782 eV
energy without entropy = -415.62842614 energy(sigma->0) = -415.62858726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17542
total energy-change (2. order) :-0.2426534E+00 (-0.2629248E-01)
number of electron 674.0000009 magnetization -0.1678108
augmentation part 200.1956879 magnetization -0.0989149
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.315134 electrons x Angstroem
Tr[quadrupol] -14399.921453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002905 eV
added-field ion interaction -14.870537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18793E+00 rms(broyden)= 0.18786E+00
rms(prec ) = 0.19238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
2.8390 2.8390 2.7739 2.1729 1.4388 1.4388 1.4128 1.4128 1.2487 0.7111
0.7111 0.8704 0.8704 0.7865 0.4860 0.4860 0.3716 0.3716 0.5214 0.5214
0.6056 0.5717 0.4034 0.3519 0.3519 0.1410 0.2109 0.2109 0.1606 0.1788
0.1948 0.3532 0.3532 0.3488 0.3218 0.2322 0.2742 0.2742 0.2627 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.77883873
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402696.21697411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80278951
PAW double counting = 61669.15883446 -60047.59704428
entropy T*S EENTRO = -0.00023501
eigenvalues EBANDS = -2468.51831049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87132119 eV
energy without entropy = -415.87108618 energy(sigma->0) = -415.87124286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17375
total energy-change (2. order) :-0.1658752E+00 (-0.1360440E-01)
number of electron 674.0000009 magnetization -0.1303988
augmentation part 200.2029177 magnetization -0.0375820
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.336889 electrons x Angstroem
Tr[quadrupol] -14399.948205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003320 eV
added-field ion interaction -15.897083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17192E+00 rms(broyden)= 0.17183E+00
rms(prec ) = 0.17753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
2.8934 2.8934 2.1877 2.1877 1.4825 1.4825 1.4736 1.3183 1.3183 0.7275
0.7275 0.9770 0.8499 0.6833 0.6833 0.7707 0.7194 0.4067 0.4067 0.4745
0.4745 0.5435 0.1567 0.1567 0.4137 0.4137 0.1509 0.1606 0.1781 0.2455
0.2455 0.1969 0.3557 0.3039 0.3039 0.3365 0.3190 0.3042 0.2392 0.2613
0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75187854
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402693.33293559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69485436
PAW double counting = 61686.00633472 -60064.45078624
entropy T*S EENTRO = -0.00009179
eigenvalues EBANDS = -2470.42723042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03719644 eV
energy without entropy = -416.03710465 energy(sigma->0) = -416.03716584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14073
total energy-change (2. order) :-0.8422950E-02 (-0.4277447E-03)
number of electron 674.0000009 magnetization -0.0834519
augmentation part 200.1973562 magnetization 0.0017239
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.327092 electrons x Angstroem
Tr[quadrupol] -14399.880070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003130 eV
added-field ion interaction -15.434791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16008E+00 rms(broyden)= 0.16008E+00
rms(prec ) = 0.16488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
2.8636 2.8636 2.0422 2.0422 1.8782 1.4730 1.4730 1.2981 1.2981 0.9835
0.9835 1.0248 0.8481 0.6961 0.6961 0.7975 0.4399 0.4399 0.6477 0.5759
0.5063 0.5063 0.2005 0.2005 0.4247 0.4247 0.1290 0.2417 0.2417 0.3636
0.3370 0.3370 0.3370 0.2974 0.2974 0.1602 0.1803 0.1893 0.2145 0.2660
0.2407 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.21436082
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402692.94931116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68145521
PAW double counting = 61675.30487546 -60053.75721667
entropy T*S EENTRO = -0.00017660
eigenvalues EBANDS = -2471.26038643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04561939 eV
energy without entropy = -416.04544279 energy(sigma->0) = -416.04556052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13956
total energy-change (2. order) :-0.4234276E-01 (-0.2699565E-03)
number of electron 674.0000009 magnetization 0.0586224
augmentation part 200.1912011 magnetization 0.1325488
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.331389 electrons x Angstroem
Tr[quadrupol] -14399.948393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003213 eV
added-field ion interaction -15.637547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14382E+00 rms(broyden)= 0.14382E+00
rms(prec ) = 0.14810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
2.8882 2.8882 2.2980 2.2980 1.8011 1.4614 1.4614 1.1370 1.1370 1.3246
1.3246 1.0443 0.7192 0.7192 0.8531 0.8037 0.4631 0.4631 0.6427 0.6427
0.5047 0.5047 0.3092 0.3092 0.4545 0.4066 0.1222 0.3468 0.3468 0.1601
0.1807 0.2085 0.2085 0.1928 0.3624 0.2513 0.2513 0.3390 0.3029 0.3029
0.2651 0.2452 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.01152129
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402695.52896112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63881695
PAW double counting = 61664.54536677 -60043.00735496
entropy T*S EENTRO = -0.00023129
eigenvalues EBANDS = -2468.46789976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08796215 eV
energy without entropy = -416.08773085 energy(sigma->0) = -416.08788505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17196
total energy-change (2. order) :-0.5428707E-01 (-0.3619464E-02)
number of electron 674.0000009 magnetization 0.2128521
augmentation part 200.1843658 magnetization 0.2608225
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.369441 electrons x Angstroem
Tr[quadrupol] -14400.359388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003993 eV
added-field ion interaction -17.433163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11199E+00 rms(broyden)= 0.11192E+00
rms(prec ) = 0.11571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
3.1445 3.1445 2.3072 2.3072 1.8926 1.4355 1.4355 1.1439 1.1439 1.3438
1.3438 1.0681 0.7118 0.7118 0.8568 0.8722 0.4826 0.4826 0.6693 0.5789
0.5789 0.4671 0.4671 0.4987 0.3634 0.3634 0.4113 0.1247 0.1601 0.2209
0.2209 0.1775 0.1927 0.2032 0.3258 0.3258 0.3221 0.3089 0.3089 0.2776
0.2776 0.2310 0.2647 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.21512592
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402706.72893994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59995100
PAW double counting = 61656.95826780 -60035.42180149
entropy T*S EENTRO = -0.00058512
eigenvalues EBANDS = -2455.48504737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14224922 eV
energy without entropy = -416.14166410 energy(sigma->0) = -416.14205418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16946
total energy-change (2. order) :-0.4528738E-01 (-0.2571161E-02)
number of electron 674.0000009 magnetization 0.2734464
augmentation part 200.1791274 magnetization 0.2930818
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.407181 electrons x Angstroem
Tr[quadrupol] -14400.707404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004850 eV
added-field ion interaction -16.784279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10843E+00 rms(broyden)= 0.10836E+00
rms(prec ) = 0.11218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
3.6401 3.0409 2.0706 2.0706 1.5579 1.4249 1.2422 1.2422 0.9300 0.9300
0.9080 0.9080 0.4357 0.4357 0.8463 0.8187 0.8187 0.6568 0.5915 0.4908
0.4908 0.4644 0.3042 0.3042 0.4312 0.1357 0.3734 0.1568 0.1699 0.3336
0.3336 0.1915 0.2070 0.3150 0.3003 0.3003 0.2440 0.2754 0.2576 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86315184
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402712.76601872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53718958
PAW double counting = 61650.04089542 -60028.50471286
entropy T*S EENTRO = -0.00047040
eigenvalues EBANDS = -2450.07835144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18753660 eV
energy without entropy = -416.18706620 energy(sigma->0) = -416.18737980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16415
total energy-change (2. order) :-0.3137198E-01 (-0.1386921E-02)
number of electron 674.0000009 magnetization 0.3295455
augmentation part 200.1742200 magnetization 0.3403637
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.389522 electrons x Angstroem
Tr[quadrupol] -14400.452811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004439 eV
added-field ion interaction -17.218535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75223E-01 rms(broyden)= 0.75209E-01
rms(prec ) = 0.77806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
3.1607 3.1607 2.1417 2.1417 1.5360 1.5360 1.5484 1.4330 0.9804 0.9804
0.9469 0.9469 0.9021 0.9021 0.4334 0.4334 0.7455 0.7455 0.6594 0.5056
0.5056 0.4997 0.4583 0.3092 0.3092 0.3737 0.1342 0.3305 0.3305 0.1587
0.1718 0.3246 0.3246 0.3106 0.2912 0.2792 0.2550 0.2444 0.2013 0.2013
0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.42930809
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402711.00957766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48673802
PAW double counting = 61634.05039161 -60012.50894379
entropy T*S EENTRO = -0.00069703
eigenvalues EBANDS = -2451.38690780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21890858 eV
energy without entropy = -416.21821155 energy(sigma->0) = -416.21867624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15694
total energy-change (2. order) :-0.3194717E-01 (-0.6784213E-03)
number of electron 674.0000009 magnetization 0.3446059
augmentation part 200.1642828 magnetization 0.3391892
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.408298 electrons x Angstroem
Tr[quadrupol] -14400.611987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004877 eV
added-field ion interaction -16.830317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68270E-01 rms(broyden)= 0.68263E-01
rms(prec ) = 0.70457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
3.7093 3.1602 2.1614 2.1614 1.5677 1.5677 1.6008 1.4235 0.9720 0.9720
1.0533 1.0533 0.9616 0.9616 0.4483 0.4483 0.7263 0.6786 0.6786 0.5165
0.5165 0.5224 0.3040 0.3040 0.4691 0.1346 0.1590 0.1636 0.3768 0.3477
0.3477 0.1888 0.2002 0.2140 0.3299 0.3299 0.3140 0.2813 0.2813 0.2520
0.2520 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.81708787
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402713.26650810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44496515
PAW double counting = 61621.66715219 -60000.10839477
entropy T*S EENTRO = -0.00059968
eigenvalues EBANDS = -2449.52533839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25085575 eV
energy without entropy = -416.25025607 energy(sigma->0) = -416.25065586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15472
total energy-change (2. order) :-0.9904203E-01 (-0.6510822E-03)
number of electron 674.0000009 magnetization 0.3405241
augmentation part 200.1614589 magnetization 0.3212901
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.422830 electrons x Angstroem
Tr[quadrupol] -14400.750220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005230 eV
added-field ion interaction -14.906244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56727E-01 rms(broyden)= 0.56724E-01
rms(prec ) = 0.58394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
4.2295 3.1012 2.1423 2.1423 1.5605 1.5605 1.5953 1.4515 0.9634 0.9634
1.1127 1.1127 0.9662 0.9662 0.4361 0.4361 0.7571 0.7424 0.7424 0.6351
0.4907 0.4907 0.5048 0.3275 0.3275 0.4264 0.1307 0.1585 0.1703 0.1897
0.2015 0.2122 0.3344 0.3344 0.3383 0.3383 0.2444 0.2541 0.2955 0.2955
0.2760 0.3144 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.74080762
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402715.00251989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33330032
PAW double counting = 61615.20268640 -59993.63447131
entropy T*S EENTRO = -0.00070508
eigenvalues EBANDS = -2449.70977583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34989778 eV
energy without entropy = -416.34919271 energy(sigma->0) = -416.34966276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13292
total energy-change (2. order) :-0.4667666E-01 (-0.1925129E-03)
number of electron 674.0000009 magnetization 0.3097891
augmentation part 200.1599581 magnetization 0.2856737
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.416235 electrons x Angstroem
Tr[quadrupol] -14400.683767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005068 eV
added-field ion interaction -13.431839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39858E-01 rms(broyden)= 0.39853E-01
rms(prec ) = 0.41904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
4.5714 3.0481 2.0705 2.0705 1.5671 1.5671 1.6599 1.4590 1.3251 0.9527
0.9527 0.9914 0.9914 0.8852 0.8852 0.4534 0.4534 0.8028 0.8028 0.6270
0.5040 0.5040 0.3674 0.3674 0.4938 0.1150 0.4624 0.1600 0.1600 0.3669
0.3669 0.1867 0.2029 0.2029 0.3224 0.3224 0.3262 0.3262 0.3201 0.2926
0.2761 0.2427 0.2555 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.21537394
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402713.96435454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28510027
PAW double counting = 61608.06857197 -59986.51001726
entropy T*S EENTRO = -0.00072995
eigenvalues EBANDS = -2452.21129886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39657445 eV
energy without entropy = -416.39584449 energy(sigma->0) = -416.39633113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13312
total energy-change (2. order) :-0.2867847E-01 (-0.3134691E-03)
number of electron 674.0000009 magnetization 0.2172985
augmentation part 200.1591994 magnetization 0.1954204
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.407132 electrons x Angstroem
Tr[quadrupol] -14399.931394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004849 eV
added-field ion interaction -25.285353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32007E-01 rms(broyden)= 0.31983E-01
rms(prec ) = 0.33580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
4.1715 2.1922 2.1922 1.6869 1.6869 1.3499 1.3499 1.3515 1.3515 1.0497
1.0497 1.2187 0.4398 0.4398 0.8656 0.8656 0.6764 0.6764 0.5837 0.5462
0.5462 0.5003 0.4724 0.3271 0.3271 0.4029 0.1497 0.1642 0.1642 0.3440
0.3440 0.1864 0.1973 0.2128 0.2375 0.2569 0.2569 0.2871 0.2871 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.36207936
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402712.51170416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25941407
PAW double counting = 61604.66332810 -59983.10864331
entropy T*S EENTRO = -0.00082423
eigenvalues EBANDS = -2441.80968273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42525292 eV
energy without entropy = -416.42442869 energy(sigma->0) = -416.42497818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14373
total energy-change (2. order) :-0.2414337E-01 (-0.2521125E-03)
number of electron 674.0000009 magnetization 0.1925581
augmentation part 200.1597891 magnetization 0.1880548
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.398908 electrons x Angstroem
Tr[quadrupol] -14399.628606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004655 eV
added-field ion interaction -30.725526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30268E-01 rms(broyden)= 0.30253E-01
rms(prec ) = 0.31628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7841
4.0198 1.9506 1.9506 1.7292 1.7292 1.5719 1.5719 1.3490 1.3490 1.1005
1.1005 1.2264 0.8797 0.8797 0.4363 0.4363 0.7246 0.7246 0.5942 0.5403
0.5403 0.4910 0.4910 0.4482 0.3054 0.3054 0.3694 0.1521 0.1655 0.1655
0.1753 0.1913 0.1985 0.2350 0.3254 0.3254 0.2606 0.2606 0.2870 0.2870
0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.92210068
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402714.73365485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25576084
PAW double counting = 61597.41316604 -59975.87123570
entropy T*S EENTRO = -0.00066726
eigenvalues EBANDS = -2434.15564602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44939629 eV
energy without entropy = -416.44872903 energy(sigma->0) = -416.44917387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14309
total energy-change (2. order) :-0.4805809E-01 (-0.5290268E-03)
number of electron 674.0000009 magnetization 0.1038186
augmentation part 200.1600116 magnetization 0.0970022
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.411880 electrons x Angstroem
Tr[quadrupol] -14399.603399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004963 eV
added-field ion interaction -32.953534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15217E-01 rms(broyden)= 0.15160E-01
rms(prec ) = 0.15775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
3.9334 2.6891 2.2056 2.0075 2.0075 1.2139 1.2139 1.3148 1.3148 1.2505
1.2505 1.2156 0.9011 0.9011 0.4349 0.4349 0.7206 0.7206 0.6020 0.6020
0.5398 0.5398 0.5092 0.4557 0.3110 0.3110 0.4084 0.3443 0.3290 0.3290
0.1496 0.1664 0.1664 0.1721 0.1941 0.1941 0.2198 0.2871 0.2871 0.2763
0.2618 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.69378463
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402715.60304660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19898280
PAW double counting = 61596.16117033 -59974.62766746
entropy T*S EENTRO = -0.00075906
eigenvalues EBANDS = -2431.04069900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49745438 eV
energy without entropy = -416.49669532 energy(sigma->0) = -416.49720136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13975
total energy-change (2. order) :-0.5778374E-01 (-0.2670101E-03)
number of electron 674.0000009 magnetization 0.0874109
augmentation part 200.1639684 magnetization 0.0897978
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.409659 electrons x Angstroem
Tr[quadrupol] -14399.602337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004910 eV
added-field ion interaction -31.553626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16229E-01 rms(broyden)= 0.16209E-01
rms(prec ) = 0.16713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
3.9056 2.9903 2.2152 1.9831 1.9831 1.2097 1.2097 1.4849 1.2794 1.2794
1.2701 1.1119 1.0211 1.0211 0.4346 0.4346 0.7095 0.7095 0.7701 0.5964
0.5315 0.5315 0.5388 0.4504 0.4504 0.3204 0.3204 0.3780 0.3294 0.3294
0.3237 0.2887 0.2887 0.2638 0.2638 0.2643 0.2186 0.1498 0.1667 0.1667
0.1711 0.1970 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.09374603
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402714.61050162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13884909
PAW double counting = 61596.62435662 -59975.10092510
entropy T*S EENTRO = -0.00068995
eigenvalues EBANDS = -2433.42085315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55523811 eV
energy without entropy = -416.55454816 energy(sigma->0) = -416.55500813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.1834064E-01 (-0.4005336E-04)
number of electron 674.0000009 magnetization 0.1129285
augmentation part 200.1636703 magnetization 0.1130838
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.401693 electrons x Angstroem
Tr[quadrupol] -14399.633801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004720 eV
added-field ion interaction -29.741529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10996E-01 rms(broyden)= 0.10993E-01
rms(prec ) = 0.11875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
4.2397 2.8972 2.2944 1.9270 1.9270 1.9480 1.2071 1.2071 1.2207 1.2207
1.3114 1.2070 1.1050 1.1050 0.7820 0.7820 0.4345 0.4345 0.7587 0.5962
0.5317 0.5317 0.3229 0.3229 0.4658 0.4658 0.4788 0.4527 0.1560 0.1560
0.1688 0.1719 0.1972 0.1876 0.2171 0.3569 0.3291 0.3291 0.2936 0.2936
0.3059 0.2748 0.2605 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.90603215
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402714.75074548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12543702
PAW double counting = 61593.45258199 -59971.93308855
entropy T*S EENTRO = -0.00070969
eigenvalues EBANDS = -2435.09386619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57357876 eV
energy without entropy = -416.57286907 energy(sigma->0) = -416.57334220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9867
total energy-change (2. order) :-0.6219063E-02 (-0.6131230E-04)
number of electron 674.0000009 magnetization 0.1042090
augmentation part 200.1625214 magnetization 0.0970582
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.396764 electrons x Angstroem
Tr[quadrupol] -14399.671461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004605 eV
added-field ion interaction -28.192788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48201E-02 rms(broyden)= 0.48007E-02
rms(prec ) = 0.51962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
2.9294 2.5145 2.2127 2.2127 2.1713 1.4732 1.4732 1.3647 1.3647 1.2595
1.0005 1.0005 0.4596 0.4596 0.7351 0.7351 0.6609 0.6351 0.5396 0.5396
0.4923 0.4923 0.4330 0.3250 0.3250 0.1296 0.3888 0.3698 0.3257 0.3257
0.2955 0.2829 0.2829 0.2553 0.2355 0.1633 0.2053 0.2011 0.1727 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.45488847
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402714.96796209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12429640
PAW double counting = 61590.86445699 -59969.34632541
entropy T*S EENTRO = -0.00068874
eigenvalues EBANDS = -2436.42924342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57979782 eV
energy without entropy = -416.57910908 energy(sigma->0) = -416.57956824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7149
total energy-change (2. order) :-0.1582060E-01 (-0.3790910E-05)
number of electron 674.0000009 magnetization 0.0831525
augmentation part 200.1624337 magnetization 0.0752587
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.395520 electrons x Angstroem
Tr[quadrupol] -14399.736476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004577 eV
added-field ion interaction -26.924286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40747E-02 rms(broyden)= 0.40742E-02
rms(prec ) = 0.43286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
3.3200 2.3353 2.3353 2.1693 2.0133 1.5079 1.5079 1.4152 1.4152 1.3438
0.9241 0.9241 0.9418 0.4668 0.4668 0.7080 0.7080 0.6432 0.6153 0.5658
0.5658 0.4810 0.4810 0.1256 0.4307 0.3244 0.3244 0.3890 0.1635 0.1727
0.1759 0.1989 0.2061 0.2358 0.3318 0.3318 0.2547 0.2791 0.2912 0.2912
0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.72341869
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402715.72794127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11139556
PAW double counting = 61589.76414355 -59968.24515294
entropy T*S EENTRO = -0.00070528
eigenvalues EBANDS = -2436.94155672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59561842 eV
energy without entropy = -416.59491314 energy(sigma->0) = -416.59538333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7841
total energy-change (2. order) :-0.1399035E-01 (-0.8367150E-05)
number of electron 674.0000009 magnetization 0.0658589
augmentation part 200.1626878 magnetization 0.0596518
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.390943 electrons x Angstroem
Tr[quadrupol] -14399.777387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004471 eV
added-field ion interaction -25.446300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71317E-02 rms(broyden)= 0.71311E-02
rms(prec ) = 0.73144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
3.7812 2.3698 2.3698 2.2306 1.9961 1.4980 1.4980 1.5653 1.5653 1.3892
1.1266 0.9735 0.9735 0.4661 0.4661 0.6956 0.6956 0.6476 0.6476 0.5803
0.5803 0.4772 0.4772 0.1283 0.3258 0.3258 0.4088 0.4088 0.3911 0.3329
0.3329 0.2968 0.2925 0.2339 0.2806 0.2546 0.2674 0.1637 0.2020 0.1997
0.1729 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.20151013
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.12863033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09918441
PAW double counting = 61588.43641443 -59966.91834570
entropy T*S EENTRO = -0.00070212
eigenvalues EBANDS = -2438.01981958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60960877 eV
energy without entropy = -416.60890665 energy(sigma->0) = -416.60937473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7758
total energy-change (2. order) :-0.7397541E-02 (-0.1246648E-04)
number of electron 674.0000009 magnetization 0.0484788
augmentation part 200.1624479 magnetization 0.0429015
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.387391 electrons x Angstroem
Tr[quadrupol] -14399.815838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004390 eV
added-field ion interaction -24.059321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52439E-02 rms(broyden)= 0.52429E-02
rms(prec ) = 0.53133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8290
4.0867 2.4667 2.4667 2.3003 1.8438 1.8438 1.4778 1.4778 1.4550 1.4550
1.1469 1.0520 1.0520 0.4597 0.4597 0.7408 0.7408 0.6929 0.6929 0.6521
0.5282 0.5282 0.4602 0.4602 0.1210 0.4343 0.3272 0.3272 0.3843 0.1637
0.1749 0.1734 0.2023 0.1990 0.2278 0.3469 0.3169 0.3096 0.3096 0.2531
0.2634 0.2827 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.58857055
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.09976588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09352208
PAW double counting = 61587.99340082 -59966.47552780
entropy T*S EENTRO = -0.00070076
eigenvalues EBANDS = -2439.43728530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61700631 eV
energy without entropy = -416.61630555 energy(sigma->0) = -416.61677273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7001
total energy-change (2. order) :-0.4226594E-02 (-0.1770451E-05)
number of electron 674.0000009 magnetization 0.0326508
augmentation part 200.1623800 magnetization 0.0285932
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.384346 electrons x Angstroem
Tr[quadrupol] -14399.853402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004322 eV
added-field ion interaction -22.723431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62620E-02 rms(broyden)= 0.62619E-02
rms(prec ) = 0.63205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
4.2653 2.3895 2.3895 2.5274 1.8698 1.8698 1.4627 1.4627 1.4787 1.4787
1.2100 1.2100 1.1404 0.4478 0.4478 0.7465 0.7465 0.7478 0.7478 0.6598
0.5161 0.5161 0.5433 0.5433 0.1210 0.4305 0.4305 0.3184 0.3184 0.3616
0.1634 0.1749 0.1734 0.2023 0.1973 0.2194 0.3294 0.3294 0.2536 0.2633
0.3052 0.3052 0.2807 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.92452929
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.08521831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08897642
PAW double counting = 61587.76200641 -59966.24446128
entropy T*S EENTRO = -0.00069495
eigenvalues EBANDS = -2440.78715047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62123290 eV
energy without entropy = -416.62053795 energy(sigma->0) = -416.62100125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6992
total energy-change (2. order) :-0.1900843E-02 (-0.3111294E-05)
number of electron 674.0000009 magnetization 0.0265134
augmentation part 200.1622107 magnetization 0.0240702
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.381478 electrons x Angstroem
Tr[quadrupol] -14399.833011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004257 eV
added-field ion interaction -22.553900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55499E-02 rms(broyden)= 0.55490E-02
rms(prec ) = 0.56138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
3.6211 2.7114 2.0762 2.0762 2.0940 2.0940 1.1625 1.1625 1.2780 1.2780
1.0409 0.9565 0.9565 0.4502 0.4502 0.7022 0.6246 0.6246 0.5684 0.5684
0.5458 0.4634 0.4475 0.3287 0.3287 0.3688 0.3445 0.3445 0.1455 0.1629
0.1874 0.1776 0.1764 0.2148 0.2033 0.3164 0.2618 0.3005 0.2750 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.09412423
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402715.99434290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08748378
PAW double counting = 61587.83443387 -59966.31682273
entropy T*S EENTRO = -0.00070500
eigenvalues EBANDS = -2441.04808497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62313375 eV
energy without entropy = -416.62242875 energy(sigma->0) = -416.62289875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6571
total energy-change (2. order) :-0.1964994E-03 (-0.1339512E-05)
number of electron 674.0000009 magnetization 0.0141179
augmentation part 200.1621500 magnetization 0.0129259
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.379340 electrons x Angstroem
Tr[quadrupol] -14399.882122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004210 eV
added-field ion interaction -21.295664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47324E-02 rms(broyden)= 0.47318E-02
rms(prec ) = 0.47775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
4.5497 3.2751 2.0632 2.0632 1.9004 1.9004 1.2688 1.2688 1.5108 1.1628
1.1628 1.0118 0.9477 0.9477 0.4575 0.4575 0.6318 0.6318 0.5776 0.5776
0.5272 0.5272 0.4624 0.4611 0.3233 0.3233 0.3565 0.3371 0.3371 0.1438
0.1592 0.1723 0.1803 0.1803 0.2038 0.2133 0.3233 0.2600 0.2960 0.2738
0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.35240783
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.04019120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08848311
PAW double counting = 61588.44728188 -59966.92896013
entropy T*S EENTRO = -0.00070646
eigenvalues EBANDS = -2442.26242527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62333025 eV
energy without entropy = -416.62262379 energy(sigma->0) = -416.62309476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6745
total energy-change (2. order) :-0.1814130E-02 (-0.3342693E-05)
number of electron 674.0000009 magnetization 0.0039197
augmentation part 200.1620385 magnetization 0.0035839
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.379140 electrons x Angstroem
Tr[quadrupol] -14399.876429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004205 eV
added-field ion interaction -21.284446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24645E-02 rms(broyden)= 0.24627E-02
rms(prec ) = 0.25205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
6.8244 3.4085 2.0499 2.0499 2.0535 1.7516 1.7516 1.2597 1.2597 1.1994
1.1994 1.0655 0.9556 0.9556 0.4634 0.4634 0.6385 0.6385 0.6081 0.5386
0.5386 0.5750 0.4823 0.4605 0.3258 0.3258 0.1435 0.3616 0.3381 0.3381
0.1590 0.1728 0.1803 0.1803 0.2045 0.2133 0.3229 0.3229 0.2948 0.2621
0.2700 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.36362978
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.10695574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08671735
PAW double counting = 61589.27328489 -59967.75481064
entropy T*S EENTRO = -0.00070587
eigenvalues EBANDS = -2442.20708413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62514438 eV
energy without entropy = -416.62443850 energy(sigma->0) = -416.62490909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6211
total energy-change (2. order) :-0.1048354E-02 (-0.6557912E-06)
number of electron 674.0000009 magnetization 0.0016586
augmentation part 200.1619468 magnetization 0.0021294
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.377864 electrons x Angstroem
Tr[quadrupol] -14399.927382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004177 eV
added-field ion interaction -20.085436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17591E-02 rms(broyden)= 0.17582E-02
rms(prec ) = 0.18139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
7.6219 3.4442 2.0779 2.0779 2.0233 1.7486 1.7486 1.2670 1.2670 1.2089
1.2028 1.2028 0.9696 0.9696 0.4736 0.4736 0.6386 0.6386 0.6227 0.6227
0.5358 0.5358 0.5757 0.4589 0.4264 0.3179 0.3179 0.1430 0.3444 0.3444
0.3528 0.1598 0.1737 0.1796 0.1796 0.2047 0.2112 0.3144 0.3144 0.2572
0.2941 0.2734 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.56266857
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.22636460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08591036
PAW double counting = 61589.49103083 -59967.97266161
entropy T*S EENTRO = -0.00070399
eigenvalues EBANDS = -2443.28685227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62619273 eV
energy without entropy = -416.62548874 energy(sigma->0) = -416.62595807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4330
total energy-change (2. order) :-0.2095890E-03 (-0.2098376E-06)
number of electron 674.0000009 magnetization 0.0007834
augmentation part 200.1618249 magnetization 0.0014190
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.377226 electrons x Angstroem
Tr[quadrupol] -14399.924363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004163 eV
added-field ion interaction -20.051523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12803E-02 rms(broyden)= 0.12799E-02
rms(prec ) = 0.13058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
8.1287 3.4732 2.1062 2.1062 2.0216 1.8054 1.8054 1.2652 1.2652 1.4369
1.2129 1.2129 0.9379 0.9379 0.5008 0.5008 0.6423 0.6423 0.6911 0.6911
0.5407 0.5407 0.5765 0.4926 0.4511 0.3204 0.3204 0.4154 0.1429 0.1595
0.1728 0.1797 0.1797 0.2014 0.2106 0.3354 0.3354 0.3503 0.3257 0.2582
0.2738 0.2738 0.2929 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.59659524
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.29440948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08568034
PAW double counting = 61589.58504835 -59968.06657359
entropy T*S EENTRO = -0.00070734
eigenvalues EBANDS = -2443.25281583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62640232 eV
energy without entropy = -416.62569498 energy(sigma->0) = -416.62616654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4525
total energy-change (2. order) :-0.2108485E-03 (-0.1740693E-06)
number of electron 674.0000009 magnetization -0.0016571
augmentation part 200.1617032 magnetization -0.0012349
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.376560 electrons x Angstroem
Tr[quadrupol] -14399.980625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004148 eV
added-field ion interaction -18.892613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10360E-02 rms(broyden)= 0.10354E-02
rms(prec ) = 0.10861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
8.1884 3.0086 2.0073 1.7545 1.7545 1.6865 1.0902 1.0902 1.2714 1.1037
1.1037 0.8358 0.8358 0.8808 0.5414 0.5414 0.6601 0.6390 0.6390 0.5463
0.5463 0.4737 0.3350 0.3350 0.1375 0.1628 0.1774 0.1774 0.1820 0.3831
0.3681 0.3401 0.3401 0.2147 0.2195 0.3097 0.3097 0.2582 0.2723 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.75552009
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.40750512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08544480
PAW double counting = 61589.50511812 -59967.98648300
entropy T*S EENTRO = -0.00070776
eigenvalues EBANDS = -2444.29878029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62661317 eV
energy without entropy = -416.62590541 energy(sigma->0) = -416.62637725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.8883022E-04 (-0.1459641E-06)
number of electron 674.0000009 magnetization -0.0017224
augmentation part 200.1616687 magnetization -0.0010394
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.376101 electrons x Angstroem
Tr[quadrupol] -14399.978177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004138 eV
added-field ion interaction -18.869555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38518E-03 rms(broyden)= 0.38366E-03
rms(prec ) = 0.40872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
8.3528 3.1574 2.0512 1.7925 1.7925 1.7926 1.3424 1.0813 1.0813 1.1077
1.1077 0.8970 0.8970 0.8983 0.5391 0.5391 0.7222 0.6444 0.6444 0.5434
0.5434 0.4874 0.3311 0.3311 0.1295 0.4198 0.3932 0.1626 0.1759 0.1801
0.1801 0.2115 0.2191 0.3527 0.3391 0.3391 0.3111 0.3111 0.2567 0.2723
0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.77858792
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.44672697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08547359
PAW double counting = 61589.63581806 -59968.11733702
entropy T*S EENTRO = -0.00070843
eigenvalues EBANDS = -2444.28258912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62670200 eV
energy without entropy = -416.62599357 energy(sigma->0) = -416.62646585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4431
total energy-change (2. order) :-0.4986285E-04 (-0.1627016E-06)
number of electron 674.0000009 magnetization -0.0016535
augmentation part 200.1616473 magnetization -0.0010629
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.375736 electrons x Angstroem
Tr[quadrupol] -14399.978493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004130 eV
added-field ion interaction -18.851239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44155E-03 rms(broyden)= 0.44022E-03
rms(prec ) = 0.47724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
8.4176 3.2170 2.0993 1.7758 1.7758 1.8379 1.4922 1.0852 1.0852 1.2411
1.2411 0.8594 0.8594 0.8988 0.5347 0.5347 0.7879 0.6793 0.6353 0.6353
0.5213 0.5213 0.4690 0.1192 0.3350 0.3350 0.1631 0.1770 0.1791 0.1791
0.4031 0.2104 0.2185 0.2563 0.3557 0.3557 0.2669 0.3331 0.3331 0.2776
0.3034 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.79691203
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.52186283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08558874
PAW double counting = 61589.52616981 -59968.00774041
entropy T*S EENTRO = -0.00070853
eigenvalues EBANDS = -2444.22589065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62675186 eV
energy without entropy = -416.62604333 energy(sigma->0) = -416.62651568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3421
total energy-change (2. order) :-0.2994097E-04 (-0.8175006E-07)
number of electron 674.0000009 magnetization -0.0012167
augmentation part 200.1616075 magnetization -0.0007682
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.375483 electrons x Angstroem
Tr[quadrupol] -14400.036462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004125 eV
added-field ion interaction -17.718245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24915E-03 rms(broyden)= 0.24674E-03
rms(prec ) = 0.30150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
8.4180 3.3037 2.2386 2.0547 1.8084 1.8084 1.5522 1.1295 1.1295 1.2639
1.0817 0.8311 0.8311 0.9567 0.5470 0.5470 0.8142 0.6857 0.6857 0.6925
0.5278 0.5278 0.4975 0.3328 0.3328 0.1154 0.4434 0.3756 0.3756 0.1621
0.3371 0.3371 0.3193 0.3193 0.2921 0.2711 0.2711 0.2542 0.2099 0.2189
0.1751 0.1790 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.92991147
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.59502641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08576880
PAW double counting = 61589.54940432 -59968.03092427
entropy T*S EENTRO = -0.00070909
eigenvalues EBANDS = -2445.28598660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62678180 eV
energy without entropy = -416.62607271 energy(sigma->0) = -416.62654544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3467
total energy-change (2. order) :-0.1705007E-04 (-0.6824152E-07)
number of electron 674.0000009 magnetization -0.0007232
augmentation part 200.1615933 magnetization -0.0004370
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.375272 electrons x Angstroem
Tr[quadrupol] -14400.037433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004120 eV
added-field ion interaction -17.708287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15507E-03 rms(broyden)= 0.15132E-03
rms(prec ) = 0.16589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
8.4229 3.8375 2.4441 2.1071 1.8175 1.8175 1.5926 1.1724 1.1724 1.3234
0.8784 0.8784 1.0066 1.0066 0.5537 0.5537 0.8280 0.7774 0.6969 0.5535
0.5535 0.5789 0.3638 0.3638 0.5168 0.4940 0.1105 0.4146 0.3783 0.3783
0.1621 0.1758 0.1766 0.1807 0.2072 0.2145 0.3322 0.3322 0.3145 0.3145
0.2582 0.2734 0.2734 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93987496
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.66342334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08598800
PAW double counting = 61589.58216666 -59968.06367176
entropy T*S EENTRO = -0.00070963
eigenvalues EBANDS = -2445.22780374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62679885 eV
energy without entropy = -416.62608922 energy(sigma->0) = -416.62656231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.6404080E-05 (-0.6205287E-07)
number of electron 674.0000009 magnetization -0.0007232
augmentation part 200.1615933 magnetization -0.0004370
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.374898 electrons x Angstroem
Tr[quadrupol] -14400.095153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004112 eV
added-field ion interaction -16.572116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.07605371
Ewald energy TEWEN = 352731.77014667
-Hartree energ DENC = -402716.73958387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08624126
PAW double counting = 61589.53768445 -59968.01924793
entropy T*S EENTRO = -0.00070914
eigenvalues EBANDS = -2446.28802372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62680526 eV
energy without entropy = -416.62609612 energy(sigma->0) = -416.62656888
--------------------------------------------------------------------------------------------------------
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 -73.7163 2 -73.7054 3 -73.7116 4 -73.7116 5 -73.7209
6 -73.7174 7 -73.7169 8 -73.7213 9 -73.7161 10 -73.7057
11 -73.7132 12 -73.6998 13 -73.7130 14 -73.7010 15 -73.7224
16 -73.7152 17 -74.2249 18 -74.2402 19 -74.2299 20 -74.2280
21 -74.2195 22 -74.2379 23 -74.2294 24 -74.2509 25 -74.2354
26 -74.2272 27 -74.2260 28 -74.2232 29 -74.2346 30 -74.2290
31 -74.2265 32 -74.2439 33 -74.2730 34 -74.2242 35 -74.2569
36 -74.2341 37 -74.2149 38 -74.2160 39 -74.2250 40 -74.2201
41 -74.2397 42 -74.2303 43 -74.2350 44 -74.2364 45 -74.2189
46 -74.2323 47 -74.2425 48 -74.2183 49 -73.8219 50 -73.6758
51 -73.7400 52 -73.7000 53 -73.7412 54 -73.7030 55 -73.7325
56 -73.7192 57 -73.7039 58 -73.7202 59 -73.7101 60 -73.7265
61 -73.7375 62 -73.7532 63 -73.7146 64 -73.7174 65 -39.7702
66 -39.3358 67 -39.4833 68 -39.7740 69 -76.5060 70 -76.0071
71 -77.2914 72 -77.0851 73 -95.2191
E-fermi : -0.0629 XC(G=0): -5.1599 alpha+bet : -5.4084
Fermi energy: -0.0629121819
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6777 1.00000
2 -21.4952 1.00000
3 -20.6510 1.00000
4 -20.4558 1.00000
5 -11.0605 1.00000
6 -9.6659 1.00000
7 -9.0228 1.00000
8 -8.4696 1.00000
9 -8.2994 1.00000
10 -7.8299 1.00000
11 -7.8279 1.00000
12 -7.8263 1.00000
13 -7.8213 1.00000
14 -7.8189 1.00000
15 -7.8171 1.00000
16 -7.3060 1.00000
17 -7.1900 1.00000
18 -7.1405 1.00000
19 -7.0732 1.00000
20 -7.0214 1.00000
21 -6.8953 1.00000
22 -6.8929 1.00000
23 -6.8927 1.00000
24 -6.7530 1.00000
25 -6.7516 1.00000
26 -6.7501 1.00000
27 -6.7434 1.00000
28 -6.7385 1.00000
29 -6.7332 1.00000
30 -6.7290 1.00000
31 -6.7282 1.00000
32 -6.7268 1.00000
33 -6.2929 1.00000
34 -6.2902 1.00000
35 -6.2883 1.00000
36 -6.0095 1.00000
37 -5.9981 1.00000
38 -5.9932 1.00000
39 -5.9914 1.00000
40 -5.9868 1.00000
41 -5.9838 1.00000
42 -5.9813 1.00000
43 -5.9776 1.00000
44 -5.9765 1.00000
45 -5.9748 1.00000
46 -5.9736 1.00000
47 -5.9723 1.00000
48 -5.9710 1.00000
49 -5.9659 1.00000
50 -5.9651 1.00000
51 -5.8976 1.00000
52 -5.8835 1.00000
53 -5.8805 1.00000
54 -5.8323 1.00000
55 -5.8237 1.00000
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spin component 2
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338 -0.2095 1.00014
339 -0.2022 1.00029
340 -0.1900 1.00096
341 -0.1837 1.00167
342 -0.1666 1.00627
343 -0.1202 1.03442
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345 0.0516 -0.00281
346 0.0556 -0.00202
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348 0.0639 -0.00098
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380 2.7494 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.634 0.000 -0.000 -0.012 -0.000 -6.733 0.000 -0.000
0.000 -6.516 -0.001 0.000 -0.011 0.000 -6.618 -0.001
-0.000 -0.001 -6.508 0.001 -0.000 -0.000 -0.001 -6.610
-0.012 0.000 0.001 -6.517 0.001 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.001 -6.634 -0.000 -0.011 -0.000
-6.733 0.000 -0.000 -0.012 -0.000 -6.815 0.000 -0.000
0.000 -6.618 -0.001 0.000 -0.011 0.000 -6.703 -0.001
-0.000 -0.001 -6.610 0.001 -0.000 -0.000 -0.001 -6.696
-0.012 0.000 0.001 -6.619 0.001 -0.011 0.000 0.001
-0.000 -0.011 -0.000 0.001 -6.733 -0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.054 -0.000 0.000 -0.000 0.000 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.634 0.000 -0.000 -0.012 -0.000 -6.733 0.000 -0.000
0.000 -6.516 -0.001 0.000 -0.011 0.000 -6.618 -0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70326
E6 (eV) : -19.9348
E8 (eV) : -17.7684
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388380.41301387618.55966************ -486.05946 -136.59272 22.72128
Hartree398662.95309398051.78501************ -299.77729 -95.46149 74.09068
E(xc) -2990.17997 -2990.63345 -3009.68556 -0.75335 -0.21525 -0.24218
Local ************************805067.88701 762.12136 236.74445 -99.00032
n-local 307.50902 307.46346 244.38626 -0.44004 -0.13665 -0.70150
augment 3335.74199 3335.63256 3451.78121 1.07457 -0.42284 -0.19580
Kinetic 9844.53937 9846.89707 10187.75633 24.95835 -5.77167 3.38053
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67410 -39.61754 -26.67290 0.02580 0.01629 -0.01956
-------------------------------------------------------------------------------------
Total -68.57226 -69.48383 3.80406 1.14994 -1.83988 0.03313
in kB -35.52434 -35.99659 1.97072 0.59574 -0.95316 0.01716
external pressure = -23.18 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.300E+02 -.284E+02 -.262E+04 0.301E+02 0.285E+02 0.262E+04 -.392E-01 -.420E-01 0.893E+00 -.664E-03 0.796E-03 0.915E-03
-.557E+02 0.686E+02 -.282E+03 0.593E+02 -.725E+02 0.282E+03 -.434E+01 0.552E+01 -.372E+00 0.116E-03 0.382E-04 -.101E-04
-.449E+02 -.694E+02 -.279E+03 0.471E+02 0.728E+02 0.277E+03 -.283E+01 -.482E+01 0.252E+01 0.298E-04 0.138E-03 -.412E-04
-.426E+02 0.251E+02 -.303E+03 0.503E+02 -.276E+02 0.304E+03 -.760E+01 0.274E+01 -.886E+00 -.562E-04 0.102E-03 0.383E-04
0.168E+02 -.948E+02 -.312E+03 -.169E+02 0.103E+03 0.312E+03 0.491E-01 -.812E+01 -.525E+00 -.131E-04 0.796E-04 0.555E-04
-.611E+01 -.337E+02 -.173E+04 -.267E+02 0.369E+02 0.174E+04 0.335E+02 -.322E+01 -.160E+02 0.201E-03 0.769E-03 -.424E-03
0.171E+03 0.853E+01 -.183E+04 -.207E+03 -.349E+02 0.182E+04 0.362E+02 0.262E+02 0.386E+01 -.228E-03 0.419E-03 0.408E-03
-.298E+03 0.100E+03 -.156E+04 0.341E+03 -.108E+03 0.154E+04 -.425E+02 0.757E+01 0.206E+02 0.223E-02 0.433E-03 0.730E-03
0.171E+03 -.186E+03 -.158E+04 -.202E+03 0.219E+03 0.158E+04 0.329E+02 -.340E+02 0.299E+01 -.568E-03 0.207E-02 0.990E-03
0.353E+02 0.170E+03 -.166E+04 -.386E+02 -.179E+03 0.167E+04 0.197E+01 0.821E+01 -.638E+01 0.129E-02 0.158E-02 0.199E-02
-----------------------------------------------------------------------------------------------
-.477E+02 -.716E+00 -.617E+01 0.199E-12 -.114E-12 -.236E-10 0.477E+02 0.712E+00 0.597E+01 0.294E-02 0.545E-02 0.190E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00408 6.36735 0.01853 0.003776 -0.002211 -0.009849
9.62011 8.76706 0.01289 0.003028 -0.004051 0.000299
8.23474 6.36760 0.01664 -0.003881 -0.004649 -0.029928
6.84623 8.76843 0.02003 -0.001847 -0.003623 -0.017769
12.38966 3.96521 0.02063 0.006242 -0.005468 -0.014726
11.00658 1.56314 0.02839 -0.001587 -0.002926 -0.008927
9.62042 3.96486 0.02007 -0.000949 -0.005040 -0.022888
2.69251 1.56659 0.02384 0.000380 0.005937 0.000568
15.16080 8.76705 0.02344 0.003765 -0.002344 -0.009906
13.77305 6.36763 0.01447 0.001956 -0.000993 -0.007476
12.38926 8.76562 0.01927 0.001941 -0.004938 0.001911
5.45957 6.36747 0.01129 0.000483 -0.004294 -0.016353
8.23256 1.56145 0.02438 0.001112 -0.000768 -0.007770
6.84840 3.96334 0.01602 -0.002791 -0.001563 -0.014833
5.46144 1.56403 0.02821 0.000951 -0.001363 0.001213
4.07491 3.96361 0.02059 0.001520 -0.001579 -0.015873
12.39055 7.16279 2.31704 0.002858 -0.002602 0.001740
11.00889 4.76007 2.31389 0.003203 0.001579 -0.023933
9.62252 7.16584 2.31116 -0.000803 0.004683 -0.011656
13.77729 4.76205 2.30981 0.013373 0.003224 0.006644
11.00722 9.56199 2.32116 -0.001244 0.001499 0.004086
4.08583 2.36634 2.33136 0.006684 0.012835 -0.000704
8.23910 9.57012 2.31082 -0.000495 0.005380 -0.007156
12.40076 2.36207 2.32288 0.003186 0.010124 0.000660
8.23656 4.76017 2.30466 -0.001056 0.008861 -0.024897
6.84651 7.16445 2.30186 0.006729 0.005054 -0.006408
5.46324 4.75998 2.30431 -0.002265 0.009483 0.003480
15.16102 7.16172 2.30869 0.004815 -0.000354 -0.002505
9.62202 2.35806 2.31651 0.000800 0.005488 -0.010069
13.77497 9.56283 2.32340 0.007196 0.002049 -0.008244
6.84838 2.36203 2.32216 0.000531 0.003696 -0.009794
16.55004 9.56297 2.32500 0.003841 0.000391 -0.008691
5.47020 3.16257 4.58927 -0.006448 0.006940 -0.033235
4.07241 5.55826 4.55225 0.018195 0.008908 0.002156
2.69523 3.15859 4.58530 0.031487 0.015561 0.015424
12.38950 5.55433 4.57112 0.003019 0.009821 -0.017395
6.84641 0.75851 4.58713 0.007151 0.011143 -0.015257
11.00575 7.96120 4.58093 0.005603 0.014311 -0.024662
4.07853 0.76418 4.58541 0.002602 0.004026 -0.012692
13.77840 7.96696 4.57319 0.003493 -0.003493 -0.009633
9.62997 5.55861 4.55754 0.003180 0.008136 -0.041027
8.24545 3.15295 4.56033 -0.024941 0.026347 -0.008163
6.85499 5.56596 4.53961 0.006800 -0.015703 0.000731
11.01812 3.14541 4.56996 -0.006678 0.024125 -0.026238
8.23364 7.98383 4.55126 0.005493 0.004528 -0.027776
1.30855 0.76399 4.58635 0.006235 0.000686 -0.023859
5.46320 7.96900 4.56766 0.001514 -0.000459 -0.029427
9.62346 0.75839 4.58601 -0.002274 0.009473 -0.024754
6.84550 3.95311 6.82488 0.047750 0.073303 0.140645
5.45635 1.54647 6.89199 0.018548 0.022894 -0.003665
4.05147 3.96420 6.86753 0.061265 0.045474 0.054768
8.23616 1.55049 6.87791 0.011001 0.036049 0.002891
5.46477 6.37877 6.81266 0.025082 0.014415 -0.032826
15.16003 8.76246 6.88742 0.013394 0.003933 -0.015683
13.76324 6.36970 6.84530 0.012457 0.010107 0.014617
12.39057 8.76038 6.88792 0.004285 0.013189 -0.012047
2.68660 1.55477 6.89303 0.009922 0.006399 -0.013105
12.38816 3.95693 6.88173 0.005021 0.014751 -0.024018
11.00678 1.55365 6.89240 0.000980 0.015142 -0.027017
9.65004 3.95549 6.83573 -0.042546 0.016422 -0.020029
9.62408 8.76925 6.88263 -0.004335 -0.002396 -0.030974
8.26234 6.39822 6.80143 -0.030926 -0.078760 0.115504
6.85221 8.76892 6.88069 0.004196 -0.007581 -0.035012
11.01098 6.36327 6.88095 0.001674 0.006829 -0.041174
8.24326 3.81043 9.29783 -0.749513 1.610682 -0.470576
8.09506 5.39590 8.80900 -0.632585 -1.353064 0.575727
5.56549 4.79769 9.47387 0.049201 0.233706 -0.017435
4.66324 6.07816 9.42745 0.045670 -0.123334 0.007074
7.59463 4.59901 9.26030 0.691451 0.011780 -1.897135
4.63793 5.10168 9.36523 -0.134971 -0.186408 0.099062
8.76568 3.73639 11.07705 0.233199 0.229599 0.866688
6.52550 5.01623 11.61856 1.548978 -0.807884 0.115071
7.49589 3.91013 11.76748 -1.305083 0.038883 1.194213
-----------------------------------------------------------------------------------
total drift: 0.000390 0.001050 -0.000684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3300699843 eV
energy without entropy= -454.3293608449 energy(sigma->0) = -454.32983360
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.376 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 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.838
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.198 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.219 7.206 7.788
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.206 7.781
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.793
60 0.377 0.218 7.214 7.809
61 0.377 0.217 7.200 7.794
62 0.384 0.226 7.218 7.827
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.112 0.595 0.327 2.035
66 1.092 0.584 0.299 1.975
67 1.162 0.646 0.348 2.156
68 1.174 0.626 0.348 2.148
69 0.149 0.634 0.000 0.783
70 0.148 0.638 0.000 0.786
71 0.156 0.623 0.000 0.779
72 0.156 0.617 0.000 0.774
73 0.525 0.687 0.108 1.319
--------------------------------------------------
tot 29.37 21.28 462.29 512.94
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): 15522.207
User time (sec): 12270.219
System time (sec): 3251.988
Elapsed time (sec): 15551.860
Maximum memory used (kb): 223356.
Average memory used (kb): N/A
Minor page faults: 496927
Major page faults: 4
Voluntary context switches: 5820