vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.11.15 20:27:55
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = NH2 away from Co-OH surface bulk Co
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.16 0.73 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Co 02Aug2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Co 02Aug2007
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 O 08Apr2002
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 H 15Jun2001
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 N 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.239 65.824 0.41E-03 0.10E-02 0.11E-06
2 7 10.239 61.429 0.41E-03 0.10E-02 0.11E-06
0 8 10.239 56.174 0.42E-03 0.17E-03 0.96E-07
0 8 10.239 31.263 0.38E-03 0.16E-03 0.87E-07
1 8 10.239 19.828 0.20E-03 0.56E-03 0.13E-06
1 8 10.239 15.139 0.15E-03 0.46E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Co 02Aug2007 :
energy of atom 1 EATOM= -813.3670
kinetic energy error for atom= 0.0093 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: NH2 away from Co-OH surface bulk Co
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 0.083 0.083 0.255- 54 2.43 42 2.43 18 2.43 6 2.43 13 2.43 37 2.43 19 2.43 7 2.43
2 0.250 0.250 0.629- 55 1.89 11 2.43 23 2.43 29 2.43 5 2.43 8 2.43 14 2.43 38 2.43
20 2.43
3 0.083 0.083 0.404- 54 2.43 52 2.43 18 2.43 42 2.43 40 2.43 16 2.43 6 2.43 4 2.43
15 2.43 39 2.43 21 2.43 9 2.43
4 0.250 0.250 0.479- 5 2.43 11 2.43 23 2.43 29 2.43 21 2.43 9 2.43 27 2.43 3 2.43
16 2.43 10 2.43 22 2.43 40 2.43
5 0.083 0.083 0.554- 52 2.43 50 2.43 16 2.43 40 2.43 38 2.43 14 2.43 4 2.43 2 2.43
17 2.43 41 2.43 23 2.43 11 2.43
6 0.250 0.250 0.330- 3 2.43 9 2.43 21 2.43 27 2.43 19 2.43 7 2.43 25 2.43 1 2.43
24 2.43 12 2.43 18 2.43 42 2.43
7 0.083 0.417 0.255- 48 2.43 42 2.43 12 2.43 6 2.43 43 2.43 13 2.43 25 2.43 1 2.43
8 0.250 0.583 0.629- 56 1.89 29 2.43 11 2.43 35 2.43 17 2.43 26 2.43 44 2.43 2 2.43
14 2.43
9 0.083 0.417 0.404- 48 2.43 46 2.43 12 2.43 42 2.43 40 2.43 10 2.43 6 2.43 4 2.43
15 2.43 45 2.43 27 2.43 3 2.43
10 0.250 0.583 0.479- 11 2.43 29 2.43 27 2.43 9 2.43 17 2.43 35 2.43 33 2.43 15 2.43
28 2.43 4 2.43 46 2.43 16 2.43
11 0.083 0.417 0.554- 46 2.43 44 2.43 10 2.43 40 2.43 38 2.43 8 2.43 4 2.43 2 2.43
17 2.43 47 2.43 29 2.43 5 2.43
12 0.250 0.583 0.330- 9 2.43 27 2.43 25 2.43 7 2.43 15 2.43 33 2.43 31 2.43 13 2.43
6 2.43 30 2.43 48 2.43 18 2.43
13 0.083 0.750 0.255- 48 2.43 54 2.43 12 2.43 18 2.43 1 2.43 49 2.43 7 2.43 31 2.43
14 0.250 0.917 0.629- 57 1.89 23 2.43 5 2.43 35 2.43 17 2.43 2 2.43 50 2.43 32 2.43
8 2.43
15 0.083 0.750 0.404- 48 2.43 54 2.43 52 2.43 46 2.43 12 2.43 18 2.43 16 2.43 10 2.43
51 2.43 3 2.43 9 2.43 33 2.43
16 0.250 0.917 0.479- 5 2.43 23 2.43 21 2.43 3 2.43 17 2.43 35 2.43 33 2.43 15 2.43
34 2.43 4 2.43 52 2.43 10 2.43
17 0.083 0.750 0.554- 46 2.43 52 2.43 50 2.43 44 2.43 10 2.43 16 2.43 14 2.43 8 2.43
5 2.43 11 2.43 53 2.43 35 2.43
18 0.250 0.917 0.330- 3 2.43 21 2.43 19 2.43 1 2.43 15 2.43 33 2.43 31 2.43 13 2.43
6 2.43 36 2.43 54 2.43 12 2.43
19 0.417 0.083 0.255- 36 2.43 24 2.43 18 2.43 6 2.43 31 2.43 37 2.43 25 2.43 1 2.43
20 0.583 0.250 0.629- 58 1.89 29 2.43 23 2.43 47 2.43 41 2.43 26 2.43 2 2.43 32 2.43
38 2.43
21 0.417 0.083 0.404- 36 2.43 34 2.43 18 2.43 24 2.43 22 2.43 16 2.43 6 2.43 4 2.43
33 2.43 39 2.43 3 2.43 27 2.43
22 0.583 0.250 0.479- 23 2.43 29 2.43 27 2.43 21 2.43 41 2.43 47 2.43 45 2.43 39 2.43
4 2.43 34 2.43 28 2.43 40 2.43
23 0.417 0.083 0.554- 34 2.43 32 2.43 16 2.43 22 2.43 20 2.43 14 2.43 4 2.43 2 2.43
35 2.43 41 2.43 5 2.43 29 2.43
24 0.583 0.250 0.330- 21 2.43 27 2.43 25 2.43 19 2.43 39 2.43 45 2.43 43 2.43 37 2.43
30 2.43 36 2.43 6 2.43 42 2.43
25 0.417 0.417 0.255- 30 2.43 24 2.43 12 2.43 6 2.43 31 2.43 43 2.43 7 2.43 19 2.43
26 0.583 0.583 0.629- 59 1.89 29 2.43 47 2.43 35 2.43 53 2.43 20 2.43 8 2.43 44 2.43
32 2.43
27 0.417 0.417 0.404- 30 2.43 28 2.43 12 2.43 24 2.43 22 2.43 10 2.43 6 2.43 4 2.43
33 2.43 45 2.43 9 2.43 21 2.43
28 0.583 0.583 0.479- 29 2.43 27 2.43 35 2.43 47 2.43 45 2.43 33 2.43 53 2.43 51 2.43
10 2.43 22 2.43 46 2.43 34 2.43
29 0.417 0.417 0.554- 28 2.43 26 2.43 10 2.43 22 2.43 20 2.43 8 2.43 4 2.43 2 2.43
35 2.43 47 2.43 11 2.43 23 2.43
30 0.583 0.583 0.330- 27 2.43 25 2.43 33 2.43 45 2.43 43 2.43 31 2.43 51 2.43 49 2.43
12 2.43 24 2.43 36 2.43 48 2.43
31 0.417 0.750 0.255- 30 2.43 36 2.43 12 2.43 18 2.43 19 2.43 25 2.43 49 2.43 13 2.43
32 0.583 0.917 0.629- 60 1.89 23 2.43 41 2.43 35 2.43 53 2.43 20 2.43 14 2.43 26 2.43
50 2.43
33 0.417 0.750 0.404- 30 2.43 36 2.43 34 2.43 28 2.43 12 2.43 18 2.43 16 2.43 10 2.43
21 2.43 27 2.43 51 2.43 15 2.43
34 0.583 0.917 0.479- 23 2.43 21 2.43 35 2.43 41 2.43 39 2.43 33 2.43 53 2.43 51 2.43
22 2.43 16 2.43 52 2.43 28 2.43
35 0.417 0.750 0.554- 28 2.43 34 2.43 32 2.43 26 2.43 10 2.43 16 2.43 14 2.43 8 2.43
23 2.43 29 2.43 53 2.43 17 2.43
36 0.583 0.917 0.330- 21 2.43 19 2.43 33 2.43 39 2.43 37 2.43 31 2.43 51 2.43 49 2.43
18 2.43 24 2.43 30 2.43 54 2.43
37 0.750 0.083 0.255- 36 2.43 54 2.43 42 2.43 24 2.43 1 2.43 49 2.43 19 2.43 43 2.43
38 0.917 0.250 0.629- 61 1.89 11 2.43 5 2.43 47 2.43 41 2.43 2 2.43 50 2.43 44 2.43
20 2.43
39 0.750 0.083 0.404- 36 2.43 54 2.43 52 2.43 34 2.43 24 2.43 42 2.43 40 2.43 22 2.43
51 2.43 3 2.43 21 2.43 45 2.43
40 0.917 0.250 0.479- 5 2.43 11 2.43 9 2.43 3 2.43 41 2.43 47 2.43 45 2.43 39 2.43
46 2.43 4 2.43 52 2.43 22 2.43
41 0.750 0.083 0.554- 34 2.43 52 2.43 50 2.43 32 2.43 22 2.43 40 2.43 38 2.43 20 2.43
5 2.43 23 2.43 53 2.43 47 2.43
42 0.917 0.250 0.330- 3 2.43 9 2.43 7 2.43 1 2.43 39 2.43 45 2.43 43 2.43 37 2.43
6 2.43 48 2.43 54 2.43 24 2.43
43 0.750 0.417 0.255- 30 2.43 48 2.43 42 2.43 24 2.43 25 2.43 7 2.43 49 2.43 37 2.43
44 0.917 0.583 0.629- 62 1.89 11 2.43 47 2.43 17 2.43 53 2.43 38 2.43 8 2.43 26 2.43
50 2.43
45 0.750 0.417 0.404- 30 2.43 48 2.43 46 2.43 28 2.43 24 2.43 42 2.43 40 2.43 22 2.43
9 2.43 27 2.43 51 2.43 39 2.43
46 0.917 0.583 0.479- 11 2.43 9 2.43 17 2.43 47 2.43 45 2.43 15 2.43 53 2.43 51 2.43
10 2.43 40 2.43 52 2.43 28 2.43
47 0.750 0.417 0.554- 28 2.43 46 2.43 44 2.43 26 2.43 22 2.43 40 2.43 38 2.43 20 2.43
11 2.43 29 2.43 53 2.43 41 2.43
48 0.917 0.583 0.330- 9 2.43 7 2.43 15 2.43 45 2.43 43 2.43 13 2.43 51 2.43 49 2.43
12 2.43 42 2.43 30 2.43 54 2.43
49 0.750 0.750 0.255- 30 2.43 36 2.43 48 2.43 54 2.43 37 2.43 43 2.43 31 2.43 13 2.43
50 0.917 0.917 0.629- 63 1.89 5 2.43 41 2.43 17 2.43 53 2.43 38 2.43 14 2.43 32 2.43
44 2.43
51 0.750 0.750 0.404- 30 2.43 36 2.43 48 2.43 54 2.43 46 2.43 34 2.43 52 2.43 28 2.43
15 2.43 33 2.43 39 2.43 45 2.43
52 0.917 0.917 0.479- 5 2.43 3 2.43 17 2.43 41 2.43 39 2.43 15 2.43 53 2.43 51 2.43
40 2.43 16 2.43 34 2.43 46 2.43
53 0.750 0.750 0.554- 28 2.43 34 2.43 46 2.43 52 2.43 44 2.43 32 2.43 50 2.43 26 2.43
35 2.43 47 2.43 41 2.43 17 2.43
54 0.917 0.917 0.330- 3 2.43 1 2.43 15 2.43 39 2.43 37 2.43 13 2.43 51 2.43 49 2.43
18 2.43 42 2.43 36 2.43 48 2.43
55 0.250 0.250 0.711- 64 0.96 2 1.89
56 0.250 0.583 0.711- 65 0.96 8 1.89
57 0.250 0.917 0.711- 66 0.96 14 1.89
58 0.583 0.250 0.711- 67 0.96 20 1.89
59 0.583 0.583 0.711- 68 0.96 26 1.89
60 0.583 0.917 0.711- 69 0.96 32 1.89
61 0.917 0.250 0.711- 70 0.96 38 1.89
62 0.917 0.583 0.711- 71 0.96 44 1.89
63 0.917 0.917 0.711- 72 0.96 50 1.89
64 0.335 0.159 0.725- 55 0.96
65 0.335 0.493 0.725- 56 0.96
66 0.356 0.853 0.725- 57 0.96
67 0.681 0.174 0.725- 58 0.96
68 0.684 0.511 0.725- 59 0.96
69 0.694 0.860 0.725- 60 0.96
70 0.017 0.177 0.725- 61 0.96
71 0.006 0.497 0.725- 62 0.96
72 0.003 0.828 0.725- 63 0.96
73 0.339 0.689 0.966- 75 1.07
74 0.546 0.808 0.966- 75 1.07
75 0.485 0.675 0.966- 74 1.07 73 1.07
LATTYP: Found a simple tetragonal cell.
ALAT = 7.3021200000
C/A-ratio = 3.1497702037
Lattice vectors:
A1 = ( 7.3021200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 7.3021200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1226.3820
direct lattice vectors reciprocal lattice vectors
7.302120000 0.000000000 0.000000000 0.136946531 0.000000000 0.000000000
0.000000000 7.302120000 0.000000000 0.000000000 0.136946531 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
7.302120000 7.302120000 23.000000000 0.136946531 0.136946531 0.043478261
position of ions in fractional coordinates (direct lattice)
0.083333330 0.083333330 0.254807070
0.250000000 0.250000000 0.628964670
0.083333330 0.083333330 0.404470110
0.250000000 0.250000000 0.479301630
0.083333330 0.083333330 0.554133150
0.250000000 0.250000000 0.329638590
0.083333330 0.416666670 0.254807070
0.250000000 0.583333330 0.628964670
0.083333330 0.416666670 0.404470110
0.250000000 0.583333330 0.479301630
0.083333330 0.416666670 0.554133150
0.250000000 0.583333330 0.329638590
0.083333330 0.750000000 0.254807070
0.250000000 0.916666670 0.628964670
0.083333330 0.750000000 0.404470110
0.250000000 0.916666670 0.479301630
0.083333330 0.750000000 0.554133150
0.250000000 0.916666670 0.329638590
0.416666670 0.083333330 0.254807070
0.583333330 0.250000000 0.628964670
0.416666670 0.083333330 0.404470110
0.583333330 0.250000000 0.479301630
0.416666670 0.083333330 0.554133150
0.583333330 0.250000000 0.329638590
0.416666670 0.416666670 0.254807070
0.583333330 0.583333330 0.628964670
0.416666670 0.416666670 0.404470110
0.583333330 0.583333330 0.479301630
0.416666670 0.416666670 0.554133150
0.583333330 0.583333330 0.329638590
0.416666670 0.750000000 0.254807070
0.583333330 0.916666670 0.628964670
0.416666670 0.750000000 0.404470110
0.583333330 0.916666670 0.479301630
0.416666670 0.750000000 0.554133150
0.583333330 0.916666670 0.329638590
0.750000000 0.083333330 0.254807070
0.916666670 0.250000000 0.628964670
0.750000000 0.083333330 0.404470110
0.916666670 0.250000000 0.479301630
0.750000000 0.083333330 0.554133150
0.916666670 0.250000000 0.329638590
0.750000000 0.416666670 0.254807070
0.916666670 0.583333330 0.628964670
0.750000000 0.416666670 0.404470110
0.916666670 0.583333330 0.479301630
0.750000000 0.416666670 0.554133150
0.916666670 0.583333330 0.329638590
0.750000000 0.750000000 0.254807070
0.916666670 0.916666670 0.628964670
0.750000000 0.750000000 0.404470110
0.916666670 0.916666670 0.479301630
0.750000000 0.750000000 0.554133150
0.916666670 0.916666670 0.329638590
0.250000000 0.250000000 0.711138590
0.250000000 0.583333330 0.711138590
0.250000000 0.916666670 0.711138590
0.583333330 0.250000000 0.711138590
0.583333330 0.583333330 0.711138590
0.583333330 0.916666670 0.711138590
0.916666670 0.250000000 0.711138590
0.916666670 0.583333330 0.711138590
0.916666670 0.916666670 0.711138590
0.334607740 0.159456810 0.725072870
0.334607740 0.492790150 0.725072870
0.356226490 0.852850760 0.725072870
0.681027070 0.173760430 0.725072870
0.684055030 0.511141380 0.725072870
0.693608430 0.860134010 0.725072870
0.016511330 0.176599860 0.725072870
0.005916310 0.497362180 0.725072870
0.003104230 0.827868660 0.725072870
0.338591720 0.688565520 0.965909610
0.545873710 0.808239830 0.965909610
0.484594420 0.675030050 0.965909610
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
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.068473265 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.068473265 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043478261 0.000000000 0.000000000 1.000000000
Length of vectors
0.068473265 0.068473265 0.043478261
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.068473 0.000000 0.000000 1.000000
0.000000 0.068473 0.000000 1.000000
0.068473 0.068473 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 155520
max r-space proj IRMAX = 2429 max aug-charges IRDMAX= 5200
dimension x,y,z NGX = 36 NGY = 36 NGZ = 120
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 240
support grid NGXF= 72 NGYF= 72 NGZF= 240
ions per type = 54 9 11 1
NGX,Y,Z is equivalent to a cutoff of 8.20, 8.20, 8.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.35 a.u.
SYSTEM = NH2 away from Co-OH surface bulk Co
POSCAR = NH2 away from Co-OH surface bulk Co
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 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. 11.91 11.91 37.51*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 = 0.13E+47 mass= -0.122E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 58.93 16.00 1.00 14.00
Ionic Valenz
ZVAL = 9.00 6.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 0.73 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 556.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.35 110.35
Fermi-wavevector in a.u.,A,eV,Ry = 1.257644 2.376603 21.519917 1.581669
Thomas-Fermi vector in A = 2.391293
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 = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 58
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1226.38
direct lattice vectors reciprocal lattice vectors
7.302120000 0.000000000 0.000000000 0.136946531 0.000000000 0.000000000
0.000000000 7.302120000 0.000000000 0.000000000 0.136946531 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
7.302120000 7.302120000 23.000000000 0.136946531 0.136946531 0.043478261
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06847327 0.00000000 0.00000000 0.250
0.00000000 0.06847327 0.00000000 0.250
0.06847327 0.06847327 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08333333 0.08333333 0.25480707
0.25000000 0.25000000 0.62896467
0.08333333 0.08333333 0.40447011
0.25000000 0.25000000 0.47930163
0.08333333 0.08333333 0.55413315
0.25000000 0.25000000 0.32963859
0.08333333 0.41666667 0.25480707
0.25000000 0.58333333 0.62896467
0.08333333 0.41666667 0.40447011
0.25000000 0.58333333 0.47930163
0.08333333 0.41666667 0.55413315
0.25000000 0.58333333 0.32963859
0.08333333 0.75000000 0.25480707
0.25000000 0.91666667 0.62896467
0.08333333 0.75000000 0.40447011
0.25000000 0.91666667 0.47930163
0.08333333 0.75000000 0.55413315
0.25000000 0.91666667 0.32963859
0.41666667 0.08333333 0.25480707
0.58333333 0.25000000 0.62896467
0.41666667 0.08333333 0.40447011
0.58333333 0.25000000 0.47930163
0.41666667 0.08333333 0.55413315
0.58333333 0.25000000 0.32963859
0.41666667 0.41666667 0.25480707
0.58333333 0.58333333 0.62896467
0.41666667 0.41666667 0.40447011
0.58333333 0.58333333 0.47930163
0.41666667 0.41666667 0.55413315
0.58333333 0.58333333 0.32963859
0.41666667 0.75000000 0.25480707
0.58333333 0.91666667 0.62896467
0.41666667 0.75000000 0.40447011
0.58333333 0.91666667 0.47930163
0.41666667 0.75000000 0.55413315
0.58333333 0.91666667 0.32963859
0.75000000 0.08333333 0.25480707
0.91666667 0.25000000 0.62896467
0.75000000 0.08333333 0.40447011
0.91666667 0.25000000 0.47930163
0.75000000 0.08333333 0.55413315
0.91666667 0.25000000 0.32963859
0.75000000 0.41666667 0.25480707
0.91666667 0.58333333 0.62896467
0.75000000 0.41666667 0.40447011
0.91666667 0.58333333 0.47930163
0.75000000 0.41666667 0.55413315
0.91666667 0.58333333 0.32963859
0.75000000 0.75000000 0.25480707
0.91666667 0.91666667 0.62896467
0.75000000 0.75000000 0.40447011
0.91666667 0.91666667 0.47930163
0.75000000 0.75000000 0.55413315
0.91666667 0.91666667 0.32963859
0.25000000 0.25000000 0.71113859
0.25000000 0.58333333 0.71113859
0.25000000 0.91666667 0.71113859
0.58333333 0.25000000 0.71113859
0.58333333 0.58333333 0.71113859
0.58333333 0.91666667 0.71113859
0.91666667 0.25000000 0.71113859
0.91666667 0.58333333 0.71113859
0.91666667 0.91666667 0.71113859
0.33460774 0.15945681 0.72507287
0.33460774 0.49279015 0.72507287
0.35622649 0.85285076 0.72507287
0.68102707 0.17376043 0.72507287
0.68405503 0.51114138 0.72507287
0.69360843 0.86013401 0.72507287
0.01651133 0.17659986 0.72507287
0.00591631 0.49736218 0.72507287
0.00310423 0.82786866 0.72507287
0.33859172 0.68856552 0.96590961
0.54587371 0.80823983 0.96590961
0.48459442 0.67503005 0.96590961
position of ions in cartesian coordinates (Angst):
0.60850998 0.60850998 5.86056261
1.82553000 1.82553000 14.46618741
0.60850998 0.60850998 9.30281253
1.82553000 1.82553000 11.02393749
0.60850998 0.60850998 12.74506245
1.82553000 1.82553000 7.58168757
0.60850998 3.04255002 5.86056261
1.82553000 4.25956998 14.46618741
0.60850998 3.04255002 9.30281253
1.82553000 4.25956998 11.02393749
0.60850998 3.04255002 12.74506245
1.82553000 4.25956998 7.58168757
0.60850998 5.47659000 5.86056261
1.82553000 6.69361002 14.46618741
0.60850998 5.47659000 9.30281253
1.82553000 6.69361002 11.02393749
0.60850998 5.47659000 12.74506245
1.82553000 6.69361002 7.58168757
3.04255002 0.60850998 5.86056261
4.25956998 1.82553000 14.46618741
3.04255002 0.60850998 9.30281253
4.25956998 1.82553000 11.02393749
3.04255002 0.60850998 12.74506245
4.25956998 1.82553000 7.58168757
3.04255002 3.04255002 5.86056261
4.25956998 4.25956998 14.46618741
3.04255002 3.04255002 9.30281253
4.25956998 4.25956998 11.02393749
3.04255002 3.04255002 12.74506245
4.25956998 4.25956998 7.58168757
3.04255002 5.47659000 5.86056261
4.25956998 6.69361002 14.46618741
3.04255002 5.47659000 9.30281253
4.25956998 6.69361002 11.02393749
3.04255002 5.47659000 12.74506245
4.25956998 6.69361002 7.58168757
5.47659000 0.60850998 5.86056261
6.69361002 1.82553000 14.46618741
5.47659000 0.60850998 9.30281253
6.69361002 1.82553000 11.02393749
5.47659000 0.60850998 12.74506245
6.69361002 1.82553000 7.58168757
5.47659000 3.04255002 5.86056261
6.69361002 4.25956998 14.46618741
5.47659000 3.04255002 9.30281253
6.69361002 4.25956998 11.02393749
5.47659000 3.04255002 12.74506245
6.69361002 4.25956998 7.58168757
5.47659000 5.47659000 5.86056261
6.69361002 6.69361002 14.46618741
5.47659000 5.47659000 9.30281253
6.69361002 6.69361002 11.02393749
5.47659000 5.47659000 12.74506245
6.69361002 6.69361002 7.58168757
1.82553000 1.82553000 16.35618757
1.82553000 4.25956998 16.35618757
1.82553000 6.69361002 16.35618757
4.25956998 1.82553000 16.35618757
4.25956998 4.25956998 16.35618757
4.25956998 6.69361002 16.35618757
6.69361002 1.82553000 16.35618757
6.69361002 4.25956998 16.35618757
6.69361002 6.69361002 16.35618757
2.44334587 1.16437276 16.67667601
2.44334587 3.59841281 16.67667601
2.60120858 6.22761859 16.67667601
4.97294139 1.26881951 16.67667601
4.99505192 3.73241569 16.67667601
5.06481199 6.28080176 16.67667601
0.12056771 1.28955337 16.67667601
0.04320161 3.63179832 16.67667601
0.02266746 6.04519630 16.67667601
2.47243737 5.02798805 22.21592103
3.98603534 5.90186423 22.21592103
3.53856661 4.92915043 22.21592103
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 22199
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 22328
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 22328
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 22312
maximum and minimum number of plane-waves per node : 22328 22199
maximum number of plane-waves: 22328
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 37
IXMIN= -12 IYMIN= -12 IZMIN= -37
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 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 212259. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 15183. kBytes
fftplans : 11138. kBytes
grid : 28781. kBytes
one-center: 1166. kBytes
wavefun : 125991. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 75
(NGX = 72 NGY = 72 NGZ =240)
gives a total of 39675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 556.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2313
Maximum index for augmentation-charges 1188 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.166
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) : 0.4874941E+04 (-0.2096015E+05)
number of electron 556.0000000 magnetization
augmentation part 556.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -227225.72639654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1198.91007812
PAW double counting = 42281.96142527 -45163.05582597
entropy T*S EENTRO = 0.01301420
eigenvalues EBANDS = 5360.45689359
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4874.94141400 eV
energy without entropy = 4874.92839980 energy(sigma->0) = 4874.93707594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.4528872E+04 (-0.4354170E+04)
number of electron 556.0000000 magnetization
augmentation part 556.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -227225.72639654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1198.91007812
PAW double counting = 42281.96142527 -45163.05582597
entropy T*S EENTRO = -0.02212542
eigenvalues EBANDS = 831.61953633
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 346.06891712 eV
energy without entropy = 346.09104254 energy(sigma->0) = 346.07629226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.7022247E+03 (-0.6166333E+03)
number of electron 556.0000000 magnetization
augmentation part 556.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -227225.72639654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1198.91007812
PAW double counting = 42281.96142527 -45163.05582597
entropy T*S EENTRO = -0.00453037
eigenvalues EBANDS = 129.37725315
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.15577101 eV
energy without entropy = -356.15124064 energy(sigma->0) = -356.15426089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.1638451E+03 (-0.1499234E+03)
number of electron 556.0000000 magnetization
augmentation part 556.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -227225.72639654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1198.91007812
PAW double counting = 42281.96142527 -45163.05582597
entropy T*S EENTRO = 0.05409895
eigenvalues EBANDS = -34.52649960
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.00089445 eV
energy without entropy = -520.05499339 energy(sigma->0) = -520.01892743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.3146518E+02 (-0.2894024E+02)
number of electron 556.0003232 magnetization
augmentation part 251.5597366 magnetization
Broyden mixing:
rms(total) = 0.87614E+01 rms(broyden)= 0.87588E+01
rms(prec ) = 0.93553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -227225.72639654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1198.91007812
PAW double counting = 42281.96142527 -45163.05582597
entropy T*S EENTRO = -0.04390909
eigenvalues EBANDS = -65.89367209
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -551.46607497 eV
energy without entropy = -551.42216588 energy(sigma->0) = -551.45143861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.2869655E+03 (-0.1314271E+03)
number of electron 556.0003509 magnetization
augmentation part 289.1375450 magnetization
Broyden mixing:
rms(total) = 0.19656E+02 rms(broyden)= 0.19653E+02
rms(prec ) = 0.23131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1904
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226635.60651134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1156.76975819
PAW double counting = 47131.04542657 -49698.75662018
entropy T*S EENTRO = 0.01094274
eigenvalues EBANDS = -1214.27677363
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.43155232 eV
energy without entropy = -838.44249506 energy(sigma->0) = -838.43519990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.2270578E+03 (-0.7559345E+02)
number of electron 556.0003707 magnetization
augmentation part 308.6802924 magnetization
Broyden mixing:
rms(total) = 0.13930E+02 rms(broyden)= 0.13928E+02
rms(prec ) = 0.15902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
0.2282 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226135.60814963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1157.38402022
PAW double counting = 47987.75622015 -50603.34359984
entropy T*S EENTRO = -0.25209230
eigenvalues EBANDS = -1439.69238163
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -611.37375770 eV
energy without entropy = -611.12166541 energy(sigma->0) = -611.28972694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.7904173E+02 (-0.6833381E+02)
number of electron 556.0003577 magnetization
augmentation part 288.1908024 magnetization
Broyden mixing:
rms(total) = 0.10489E+02 rms(broyden)= 0.10484E+02
rms(prec ) = 0.13853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
0.5260 0.2886 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226769.20808411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1161.45914849
PAW double counting = 49133.68216533 -51851.40205182
entropy T*S EENTRO = -0.10078261
eigenvalues EBANDS = -629.14464563
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.33202502 eV
energy without entropy = -532.23124242 energy(sigma->0) = -532.29843082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.3965770E+03 (-0.1030740E+03)
number of electron 556.0003515 magnetization
augmentation part 283.0127922 magnetization
Broyden mixing:
rms(total) = 0.19073E+02 rms(broyden)= 0.19072E+02
rms(prec ) = 0.29126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2934
0.7210 0.2524 0.1290 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226885.69777382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1165.17559461
PAW double counting = 50275.21843795 -53065.18359154
entropy T*S EENTRO = -0.22603563
eigenvalues EBANDS = -840.57786552
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -928.90900862 eV
energy without entropy = -928.68297299 energy(sigma->0) = -928.83366341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.4103382E+03 (-0.5724091E+02)
number of electron 556.0003461 magnetization
augmentation part 275.9998450 magnetization
Broyden mixing:
rms(total) = 0.91728E+01 rms(broyden)= 0.91720E+01
rms(prec ) = 0.13083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3273
0.7709 0.5022 0.1447 0.1447 0.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -227321.23273061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1167.24548968
PAW double counting = 51455.43286181 -54307.73255297
entropy T*S EENTRO = 0.17872676
eigenvalues EBANDS = 65.15519785
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.57078216 eV
energy without entropy = -518.74950892 energy(sigma->0) = -518.63035775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.2159491E+02 (-0.3828124E+02)
number of electron 556.0003673 magnetization
augmentation part 280.0366492 magnetization
Broyden mixing:
rms(total) = 0.10845E+02 rms(broyden)= 0.10843E+02
rms(prec ) = 0.13249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3548
1.1031 0.3607 0.3607 0.1123 0.1123 0.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226881.08715093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1168.47703649
PAW double counting = 52154.97324502 -55010.68871826
entropy T*S EENTRO = -0.08804206
eigenvalues EBANDS = -394.13428892
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -540.16569333 eV
energy without entropy = -540.07765128 energy(sigma->0) = -540.13634598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2258394E+02 (-0.1913189E+02)
number of electron 556.0003596 magnetization
augmentation part 283.0529568 magnetization
Broyden mixing:
rms(total) = 0.11097E+02 rms(broyden)= 0.11096E+02
rms(prec ) = 0.14474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3667
1.3647 0.3870 0.3870 0.1102 0.1102 0.0763 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226813.58848354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1167.90607764
PAW double counting = 53249.27742447 -56117.82060155
entropy T*S EENTRO = 0.08988253
eigenvalues EBANDS = -425.82828103
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.58175616 eV
energy without entropy = -517.67163868 energy(sigma->0) = -517.61171700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.4744622E+02 (-0.8152021E+01)
number of electron 556.0003476 magnetization
augmentation part 279.7118455 magnetization
Broyden mixing:
rms(total) = 0.65165E+01 rms(broyden)= 0.65133E+01
rms(prec ) = 0.78095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3430
1.3740 0.3704 0.3704 0.2346 0.1181 0.1181 0.0876 0.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226841.69604528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1167.77557445
PAW double counting = 54153.26637740 -57037.60106920
entropy T*S EENTRO = 0.16013019
eigenvalues EBANDS = -334.42273333
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.13554046 eV
energy without entropy = -470.29567064 energy(sigma->0) = -470.18891718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.3914049E+01 (-0.3502778E+01)
number of electron 556.0003497 magnetization
augmentation part 280.6921719 magnetization
Broyden mixing:
rms(total) = 0.56052E+01 rms(broyden)= 0.56034E+01
rms(prec ) = 0.72224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3402
1.3389 0.4428 0.4428 0.3740 0.1136 0.1136 0.1063 0.0724 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226821.01115632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1167.41811333
PAW double counting = 54193.89079736 -57076.03916166
entropy T*S EENTRO = 0.03714457
eigenvalues EBANDS = -352.89945417
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.22149157 eV
energy without entropy = -466.25863614 energy(sigma->0) = -466.23387309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.4610474E+01 (-0.1848186E+01)
number of electron 556.0003477 magnetization
augmentation part 279.7354673 magnetization
Broyden mixing:
rms(total) = 0.44123E+01 rms(broyden)= 0.44106E+01
rms(prec ) = 0.59656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3210
1.3303 0.4799 0.4799 0.3484 0.1158 0.1158 0.1317 0.0775 0.0775 0.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226850.95847990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.51100386
PAW double counting = 54198.47416401 -57074.24240729
entropy T*S EENTRO = 0.09092672
eigenvalues EBANDS = -323.86845042
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.61101771 eV
energy without entropy = -461.70194443 energy(sigma->0) = -461.64132661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.4059514E+01 (-0.1119045E+01)
number of electron 556.0003446 magnetization
augmentation part 279.4897765 magnetization
Broyden mixing:
rms(total) = 0.23411E+01 rms(broyden)= 0.23401E+01
rms(prec ) = 0.26806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3270
1.3573 0.5317 0.5317 0.3220 0.3220 0.1156 0.1156 0.1027 0.0734 0.0734
0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226863.99473904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.00111115
PAW double counting = 54200.48678680 -57073.14538558
entropy T*S EENTRO = -0.00879279
eigenvalues EBANDS = -309.27270956
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.55150370 eV
energy without entropy = -457.54271091 energy(sigma->0) = -457.54857277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1301763E+01 (-0.3531057E+00)
number of electron 556.0003469 magnetization
augmentation part 281.8826260 magnetization
Broyden mixing:
rms(total) = 0.21455E+01 rms(broyden)= 0.21413E+01
rms(prec ) = 0.27455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3099
1.3594 0.5328 0.5328 0.3463 0.3463 0.1149 0.1149 0.1048 0.0737 0.0710
0.0710 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226833.00438311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1165.28714094
PAW double counting = 54203.59523131 -57071.84741068
entropy T*S EENTRO = 0.05166101
eigenvalues EBANDS = -342.71420578
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.24974099 eV
energy without entropy = -456.30140200 energy(sigma->0) = -456.26696132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.6046293E+00 (-0.1801341E+00)
number of electron 556.0003461 magnetization
augmentation part 280.6866993 magnetization
Broyden mixing:
rms(total) = 0.17523E+01 rms(broyden)= 0.17494E+01
rms(prec ) = 0.24262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3024
1.3334 0.5535 0.5535 0.3467 0.3467 0.1827 0.1156 0.1156 0.1059 0.0850
0.0755 0.0657 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226851.52295715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1165.11519359
PAW double counting = 54208.84467614 -57076.96936849
entropy T*S EENTRO = 0.04376244
eigenvalues EBANDS = -323.53864355
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.64511169 eV
energy without entropy = -455.68887412 energy(sigma->0) = -455.65969917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.1950625E+00 (-0.7976192E-01)
number of electron 556.0003474 magnetization
augmentation part 280.6079591 magnetization
Broyden mixing:
rms(total) = 0.14969E+01 rms(broyden)= 0.14967E+01
rms(prec ) = 0.17708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3018
1.3075 0.6115 0.6115 0.3564 0.3564 0.2703 0.1154 0.1154 0.1084 0.1084
0.0509 0.0731 0.0705 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226854.80624341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1164.87201282
PAW double counting = 54139.86951669 -57007.32415066
entropy T*S EENTRO = 0.01500900
eigenvalues EBANDS = -320.45841890
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.45004914 eV
energy without entropy = -455.46505815 energy(sigma->0) = -455.45505214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.5100412E-01 (-0.7106170E-01)
number of electron 556.0003483 magnetization
augmentation part 280.7531743 magnetization
Broyden mixing:
rms(total) = 0.14846E+01 rms(broyden)= 0.14843E+01
rms(prec ) = 0.17175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
1.2813 0.7597 0.7597 0.3922 0.3922 0.2754 0.2754 0.1154 0.1154 0.1063
0.0747 0.0729 0.0729 0.0510 0.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226856.01360096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1164.64364863
PAW double counting = 54066.77177233 -56933.13999666
entropy T*S EENTRO = -0.00198416
eigenvalues EBANDS = -320.04110953
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.39904502 eV
energy without entropy = -455.39706086 energy(sigma->0) = -455.39838363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.2207798E+00 (-0.1440693E+00)
number of electron 556.0003478 magnetization
augmentation part 280.7893846 magnetization
Broyden mixing:
rms(total) = 0.17711E+01 rms(broyden)= 0.17705E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3623
1.1661 1.1437 1.1437 0.4789 0.4789 0.3207 0.3207 0.1154 0.1154 0.1058
0.0796 0.0796 0.0739 0.0724 0.0513 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226858.22608196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1164.24360178
PAW double counting = 53967.55907849 -56831.17821210
entropy T*S EENTRO = 0.03100359
eigenvalues EBANDS = -320.43143997
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.61982484 eV
energy without entropy = -455.65082843 energy(sigma->0) = -455.63015937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.1358236E+00 (-0.3629850E+00)
number of electron 556.0003474 magnetization
augmentation part 283.9109661 magnetization
Broyden mixing:
rms(total) = 0.19302E+01 rms(broyden)= 0.19256E+01
rms(prec ) = 0.22095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3662
1.3558 1.3558 1.0152 0.5063 0.5063 0.3280 0.3280 0.1154 0.1154 0.1089
0.1013 0.0854 0.0736 0.0736 0.0570 0.0510 0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226824.57491937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.42307031
PAW double counting = 53723.45870832 -56578.82228180
entropy T*S EENTRO = 0.00817436
eigenvalues EBANDS = -361.63062560
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.75564846 eV
energy without entropy = -455.76382282 energy(sigma->0) = -455.75837325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.2360994E+00 (-0.2087000E+00)
number of electron 556.0003469 magnetization
augmentation part 284.6235150 magnetization
Broyden mixing:
rms(total) = 0.14501E+01 rms(broyden)= 0.14497E+01
rms(prec ) = 0.17942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3788
1.6305 1.6305 0.7383 0.5641 0.5641 0.3448 0.3448 0.2060 0.1154 0.1154
0.1055 0.0872 0.0746 0.0746 0.0652 0.0586 0.0509 0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226818.14097612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.19043120
PAW double counting = 53615.16484336 -56467.78777136
entropy T*S EENTRO = -0.01344541
eigenvalues EBANDS = -370.31485608
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.51954908 eV
energy without entropy = -455.50610367 energy(sigma->0) = -455.51506728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) : 0.2836238E+00 (-0.6740387E-01)
number of electron 556.0003472 magnetization
augmentation part 284.4714740 magnetization
Broyden mixing:
rms(total) = 0.12343E+01 rms(broyden)= 0.12342E+01
rms(prec ) = 0.16230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3787
1.7748 1.7748 0.6123 0.6123 0.5681 0.3591 0.3591 0.2507 0.1154 0.1154
0.1063 0.0926 0.0761 0.0761 0.0744 0.0744 0.0560 0.0509 0.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226825.84136869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.15922927
PAW double counting = 53514.26097968 -56366.27297483
entropy T*S EENTRO = -0.01662942
eigenvalues EBANDS = -362.90738666
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.23592532 eV
energy without entropy = -455.21929590 energy(sigma->0) = -455.23038218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1638854E+00 (-0.4719329E-01)
number of electron 556.0003474 magnetization
augmentation part 284.2681716 magnetization
Broyden mixing:
rms(total) = 0.11559E+01 rms(broyden)= 0.11558E+01
rms(prec ) = 0.14997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3846
1.8916 1.8916 0.6426 0.6426 0.4898 0.3806 0.3806 0.2529 0.2529 0.1155
0.1155 0.1052 0.0835 0.0835 0.0742 0.0742 0.0588 0.0588 0.0509 0.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226836.74531438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.20915942
PAW double counting = 53469.44431949 -56322.10944605
entropy T*S EENTRO = -0.00161728
eigenvalues EBANDS = -351.25136640
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.07203987 eV
energy without entropy = -455.07042259 energy(sigma->0) = -455.07150078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.3665463E-01 (-0.4883788E-01)
number of electron 556.0003469 magnetization
augmentation part 284.1471635 magnetization
Broyden mixing:
rms(total) = 0.14240E+01 rms(broyden)= 0.14239E+01
rms(prec ) = 0.17035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3871
1.9629 1.9629 0.6649 0.6649 0.5308 0.4030 0.4030 0.2928 0.2928 0.1154
0.1154 0.1048 0.0921 0.0921 0.0745 0.0745 0.0644 0.0644 0.0555 0.0509
0.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226859.26317698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.38268746
PAW double counting = 53435.85485301 -56291.00012103
entropy T*S EENTRO = 0.00111138
eigenvalues EBANDS = -326.46627367
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.10869450 eV
energy without entropy = -455.10980588 energy(sigma->0) = -455.10906496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1973513E+00 (-0.5587104E-01)
number of electron 556.0003467 magnetization
augmentation part 284.1795149 magnetization
Broyden mixing:
rms(total) = 0.12151E+01 rms(broyden)= 0.12150E+01
rms(prec ) = 0.14597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3919
1.9835 1.9835 0.7047 0.7047 0.6454 0.4312 0.4312 0.3183 0.3183 0.1723
0.1154 0.1154 0.1055 0.0884 0.0759 0.0759 0.0708 0.0708 0.0477 0.0509
0.0558 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226867.51120565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.49202369
PAW double counting = 53432.30903686 -56289.08330411
entropy T*S EENTRO = -0.02281121
eigenvalues EBANDS = -316.47730808
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.91134316 eV
energy without entropy = -454.88853195 energy(sigma->0) = -454.90373943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) :-0.1205291E+00 (-0.5282933E-01)
number of electron 556.0003463 magnetization
augmentation part 284.4556221 magnetization
Broyden mixing:
rms(total) = 0.11658E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.14071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
1.8826 1.8826 0.8795 0.8795 0.8436 0.4899 0.4899 0.3341 0.3341 0.2186
0.1154 0.1154 0.1053 0.0890 0.0890 0.0748 0.0748 0.0708 0.0676 0.0477
0.0509 0.0570 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226863.71687883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.50563231
PAW double counting = 53451.92680575 -56309.52857591
entropy T*S EENTRO = -0.03119602
eigenvalues EBANDS = -319.56988486
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.03187224 eV
energy without entropy = -455.00067622 energy(sigma->0) = -455.02147356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4936
total energy-change (2. order) : 0.1298614E+00 (-0.4342869E-01)
number of electron 556.0003465 magnetization
augmentation part 284.3931949 magnetization
Broyden mixing:
rms(total) = 0.10459E+01 rms(broyden)= 0.10459E+01
rms(prec ) = 0.12838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4078
2.2847 1.3605 1.3605 0.8871 0.8871 0.5046 0.5046 0.3392 0.3392 0.2294
0.1154 0.1154 0.1048 0.0920 0.0920 0.0759 0.0759 0.0767 0.0669 0.0669
0.0477 0.0509 0.0568 0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226871.32951095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.63607654
PAW double counting = 53572.20035369 -56433.27777501
entropy T*S EENTRO = -0.01830413
eigenvalues EBANDS = -308.49507633
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.90201086 eV
energy without entropy = -454.88370673 energy(sigma->0) = -454.89590948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.4169730E+00 (-0.2162868E-01)
number of electron 556.0003467 magnetization
augmentation part 283.5777174 magnetization
Broyden mixing:
rms(total) = 0.47791E+00 rms(broyden)= 0.47537E+00
rms(prec ) = 0.60627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4011
2.3375 1.4314 1.4314 0.8552 0.8552 0.5065 0.5065 0.3398 0.3398 0.2184
0.1154 0.1154 0.1092 0.1092 0.1033 0.0887 0.0755 0.0755 0.0703 0.0703
0.0621 0.0477 0.0509 0.0578 0.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226889.90418888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.79867922
PAW double counting = 53700.39886835 -56565.43918936
entropy T*S EENTRO = -0.07086716
eigenvalues EBANDS = -285.65056538
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.48503788 eV
energy without entropy = -454.41417072 energy(sigma->0) = -454.46141549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.3122372E-01 (-0.1837075E-01)
number of electron 556.0003463 magnetization
augmentation part 283.0346234 magnetization
Broyden mixing:
rms(total) = 0.39328E+00 rms(broyden)= 0.39032E+00
rms(prec ) = 0.49361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3927
2.1397 1.2408 1.2408 1.0289 1.0289 0.5260 0.5260 0.3637 0.3637 0.3009
0.3009 0.1154 0.1154 0.1053 0.0914 0.0914 0.0769 0.0769 0.0735 0.0689
0.0689 0.0477 0.0509 0.0580 0.0569 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226895.21174220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.79342835
PAW double counting = 53727.80622362 -56593.68198986
entropy T*S EENTRO = -0.06813450
eigenvalues EBANDS = -279.53627234
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.51626160 eV
energy without entropy = -454.44812710 energy(sigma->0) = -454.49355010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.3798107E-01 (-0.3234077E-01)
number of electron 556.0003466 magnetization
augmentation part 283.3729016 magnetization
Broyden mixing:
rms(total) = 0.52317E+00 rms(broyden)= 0.52173E+00
rms(prec ) = 0.66028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3835
2.0638 1.1788 1.1788 1.1146 1.1146 0.5454 0.5454 0.3684 0.3684 0.3220
0.3220 0.1154 0.1154 0.1061 0.1021 0.0924 0.0803 0.0803 0.0726 0.0726
0.0657 0.0657 0.0477 0.0509 0.0561 0.0561 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226892.69111377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.69732624
PAW double counting = 53721.39413604 -56586.59276666
entropy T*S EENTRO = -0.06584850
eigenvalues EBANDS = -282.67820134
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.55424267 eV
energy without entropy = -454.48839417 energy(sigma->0) = -454.53229317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.3193783E-01 (-0.4527273E-02)
number of electron 556.0003465 magnetization
augmentation part 283.2698026 magnetization
Broyden mixing:
rms(total) = 0.48759E+00 rms(broyden)= 0.48757E+00
rms(prec ) = 0.65447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3923
2.0998 1.2953 1.2953 1.0435 1.0435 0.5937 0.5937 0.4462 0.4462 0.3329
0.3329 0.2436 0.1154 0.1154 0.1052 0.0885 0.0885 0.0842 0.0749 0.0749
0.0702 0.0702 0.0647 0.0477 0.0509 0.0581 0.0557 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226894.67343253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.69441269
PAW double counting = 53731.92536593 -56597.16500059
entropy T*S EENTRO = -0.07529006
eigenvalues EBANDS = -280.61058561
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.52230484 eV
energy without entropy = -454.44701478 energy(sigma->0) = -454.49720815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) : 0.2501959E-01 (-0.3894777E-02)
number of electron 556.0003466 magnetization
augmentation part 283.0799340 magnetization
Broyden mixing:
rms(total) = 0.36824E+00 rms(broyden)= 0.36793E+00
rms(prec ) = 0.49500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
2.1513 1.3742 1.3742 1.2087 0.8602 0.6652 0.6652 0.4878 0.4878 0.3400
0.3400 0.2506 0.1154 0.1154 0.1052 0.0913 0.0873 0.0873 0.0762 0.0762
0.0701 0.0701 0.0689 0.0477 0.0509 0.0603 0.0535 0.0577 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226898.20634935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.71154961
PAW double counting = 53762.77355776 -56628.40726998
entropy T*S EENTRO = -0.07553730
eigenvalues EBANDS = -276.67546132
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.49728525 eV
energy without entropy = -454.42174795 energy(sigma->0) = -454.47210615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.1541054E-01 (-0.2177596E-02)
number of electron 556.0003466 magnetization
augmentation part 283.0272069 magnetization
Broyden mixing:
rms(total) = 0.22406E+00 rms(broyden)= 0.22389E+00
rms(prec ) = 0.30612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3931
2.1516 1.3977 1.3977 1.2563 0.8502 0.6923 0.6923 0.4886 0.4886 0.3396
0.3396 0.2424 0.1722 0.1154 0.1154 0.1052 0.0912 0.0912 0.0788 0.0767
0.0767 0.0687 0.0687 0.0691 0.0477 0.0509 0.0594 0.0594 0.0537 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226900.33708471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.69871162
PAW double counting = 53779.29221990 -56644.99899148
entropy T*S EENTRO = -0.07590469
eigenvalues EBANDS = -274.44305068
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.48187471 eV
energy without entropy = -454.40597001 energy(sigma->0) = -454.45657314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) :-0.4757210E-02 (-0.7831448E-03)
number of electron 556.0003467 magnetization
augmentation part 282.9988980 magnetization
Broyden mixing:
rms(total) = 0.21352E+00 rms(broyden)= 0.21349E+00
rms(prec ) = 0.29605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4127
2.1226 1.5146 1.5146 1.5406 0.7919 0.7919 0.8147 0.5070 0.5070 0.3733
0.3462 0.3462 0.2627 0.1154 0.1154 0.1052 0.0907 0.0907 0.0840 0.0790
0.0750 0.0750 0.0697 0.0697 0.0660 0.0477 0.0509 0.0584 0.0584 0.0551
0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226901.57175268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.70345542
PAW double counting = 53786.81375631 -56652.57727421
entropy T*S EENTRO = -0.07504243
eigenvalues EBANDS = -273.16199965
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.48663192 eV
energy without entropy = -454.41158949 energy(sigma->0) = -454.46161778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1958695E-02 (-0.6234594E-03)
number of electron 556.0003468 magnetization
augmentation part 283.0194948 magnetization
Broyden mixing:
rms(total) = 0.19821E+00 rms(broyden)= 0.19817E+00
rms(prec ) = 0.26299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4092
2.0949 1.6494 1.5665 1.5665 0.8057 0.8057 0.7964 0.5094 0.5094 0.3840
0.3468 0.3468 0.2631 0.1154 0.1154 0.1052 0.0990 0.0921 0.0850 0.0850
0.0769 0.0769 0.0721 0.0697 0.0697 0.0477 0.0632 0.0509 0.0581 0.0581
0.0536 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226904.70216753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.72536377
PAW double counting = 53802.38360885 -56668.15564574
entropy T*S EENTRO = -0.07372146
eigenvalues EBANDS = -270.04433644
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.48467322 eV
energy without entropy = -454.41095177 energy(sigma->0) = -454.46009941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4784
total energy-change (2. order) : 0.3927800E-02 (-0.4582595E-03)
number of electron 556.0003468 magnetization
augmentation part 283.0176480 magnetization
Broyden mixing:
rms(total) = 0.18228E+00 rms(broyden)= 0.18228E+00
rms(prec ) = 0.24190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4205
1.9343 1.9343 1.6692 1.6692 0.8434 0.8434 0.7857 0.5197 0.5197 0.3930
0.3930 0.3452 0.3452 0.2541 0.1154 0.1154 0.1052 0.0905 0.0890 0.0890
0.0786 0.0761 0.0761 0.0690 0.0690 0.0678 0.0477 0.0509 0.0629 0.0536
0.0551 0.0581 0.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226905.78037525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.73180227
PAW double counting = 53807.21151505 -56672.98051795
entropy T*S EENTRO = -0.07354671
eigenvalues EBANDS = -268.97184817
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.48074542 eV
energy without entropy = -454.40719872 energy(sigma->0) = -454.45622986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) : 0.1866357E-02 (-0.5405337E-03)
number of electron 556.0003468 magnetization
augmentation part 282.9459135 magnetization
Broyden mixing:
rms(total) = 0.17266E+00 rms(broyden)= 0.17263E+00
rms(prec ) = 0.22321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4274
2.0557 2.0557 1.7379 1.7379 0.8731 0.8731 0.7430 0.5285 0.5285 0.4751
0.4751 0.3434 0.3434 0.2565 0.1154 0.1154 0.1052 0.0922 0.0904 0.0904
0.0807 0.0776 0.0751 0.0751 0.0691 0.0691 0.0664 0.0477 0.0509 0.0536
0.0595 0.0553 0.0577 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226909.08164738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.75563414
PAW double counting = 53822.31683921 -56688.21117631
entropy T*S EENTRO = -0.07396085
eigenvalues EBANDS = -265.56679322
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47887907 eV
energy without entropy = -454.40491822 energy(sigma->0) = -454.45422545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) : 0.3569315E-02 (-0.4311522E-03)
number of electron 556.0003469 magnetization
augmentation part 282.8767251 magnetization
Broyden mixing:
rms(total) = 0.12106E+00 rms(broyden)= 0.12099E+00
rms(prec ) = 0.16053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4253
2.0812 2.0812 1.7502 1.7502 0.8911 0.8911 0.7445 0.5335 0.5335 0.4917
0.4917 0.3421 0.3421 0.2531 0.2080 0.1154 0.1154 0.1052 0.0899 0.0899
0.0887 0.0833 0.0759 0.0759 0.0737 0.0691 0.0691 0.0655 0.0477 0.0509
0.0588 0.0588 0.0536 0.0551 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226911.93228568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.77429231
PAW double counting = 53834.99894414 -56701.00904291
entropy T*S EENTRO = -0.07359050
eigenvalues EBANDS = -262.61585245
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47530975 eV
energy without entropy = -454.40171926 energy(sigma->0) = -454.45077959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.5361926E-03 (-0.3015924E-03)
number of electron 556.0003469 magnetization
augmentation part 282.8313177 magnetization
Broyden mixing:
rms(total) = 0.10710E+00 rms(broyden)= 0.10703E+00
rms(prec ) = 0.13869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4353
2.2056 2.2056 1.7218 1.7218 0.9512 0.9512 0.6964 0.6551 0.6551 0.5193
0.5193 0.3439 0.3439 0.3652 0.2587 0.1154 0.1154 0.1052 0.0900 0.0900
0.0904 0.0835 0.0759 0.0759 0.0750 0.0693 0.0693 0.0662 0.0477 0.0509
0.0597 0.0582 0.0582 0.0550 0.0537 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226913.23281442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.78601415
PAW double counting = 53841.73433151 -56707.86647133
entropy T*S EENTRO = -0.07259762
eigenvalues EBANDS = -261.20653356
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47584595 eV
energy without entropy = -454.40324833 energy(sigma->0) = -454.45164674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.1597825E-02 (-0.2844384E-03)
number of electron 556.0003469 magnetization
augmentation part 282.7681721 magnetization
Broyden mixing:
rms(total) = 0.57005E-01 rms(broyden)= 0.56851E-01
rms(prec ) = 0.72503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4290
2.2162 2.2162 1.7158 1.7158 0.9628 0.9628 0.7283 0.6739 0.6739 0.5177
0.5177 0.3440 0.3440 0.3699 0.2588 0.1154 0.1154 0.1052 0.1004 0.0934
0.0891 0.0891 0.0816 0.0756 0.0756 0.0758 0.0691 0.0691 0.0660 0.0477
0.0509 0.0587 0.0587 0.0581 0.0551 0.0536 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226915.76693808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.81484532
PAW double counting = 53854.96496566 -56721.33919903
entropy T*S EENTRO = -0.06974561
eigenvalues EBANDS = -258.46040170
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47424812 eV
energy without entropy = -454.40450251 energy(sigma->0) = -454.45099958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.1915930E-03 (-0.1269713E-03)
number of electron 556.0003469 magnetization
augmentation part 282.7560598 magnetization
Broyden mixing:
rms(total) = 0.44946E-01 rms(broyden)= 0.44933E-01
rms(prec ) = 0.56086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4422
2.2891 2.2891 1.6668 1.6668 1.1152 0.9512 0.9512 0.7462 0.7462 0.5165
0.5165 0.3860 0.3860 0.3447 0.3447 0.2577 0.1154 0.1154 0.1052 0.0914
0.0899 0.0899 0.0828 0.0757 0.0757 0.0774 0.0725 0.0692 0.0692 0.0477
0.0659 0.0509 0.0536 0.0551 0.0587 0.0587 0.0577 0.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226916.26168643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.82038757
PAW double counting = 53857.29497733 -56723.71541045
entropy T*S EENTRO = -0.06935098
eigenvalues EBANDS = -257.92519888
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47405653 eV
energy without entropy = -454.40470555 energy(sigma->0) = -454.45093953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.1672798E-03 (-0.9817532E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7448377 magnetization
Broyden mixing:
rms(total) = 0.41973E-01 rms(broyden)= 0.41950E-01
rms(prec ) = 0.48177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
2.4349 2.4349 1.6336 1.6336 1.5658 0.9161 0.9161 0.7514 0.7514 0.5174
0.5174 0.4247 0.3926 0.3445 0.3445 0.2578 0.1154 0.1154 0.1052 0.0922
0.0900 0.0900 0.0833 0.0795 0.0759 0.0759 0.0759 0.0477 0.0690 0.0690
0.0662 0.0662 0.0509 0.0536 0.0551 0.0586 0.0586 0.0578 0.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226917.78192639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.83718319
PAW double counting = 53863.24136957 -56729.75250107
entropy T*S EENTRO = -0.06912463
eigenvalues EBANDS = -256.33144980
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47422381 eV
energy without entropy = -454.40509918 energy(sigma->0) = -454.45118226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.8510309E-04 (-0.7912529E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7489468 magnetization
Broyden mixing:
rms(total) = 0.25778E-01 rms(broyden)= 0.25721E-01
rms(prec ) = 0.31137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4508
2.5197 2.5197 1.6351 1.6351 1.6596 0.9224 0.9224 0.7449 0.7449 0.5171
0.5171 0.4060 0.4060 0.3446 0.3446 0.2568 0.2335 0.1154 0.1154 0.1052
0.0900 0.0900 0.0899 0.0860 0.0825 0.0757 0.0757 0.0748 0.0692 0.0692
0.0664 0.0645 0.0477 0.0587 0.0587 0.0577 0.0551 0.0536 0.0509 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226918.51595674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.84490640
PAW double counting = 53865.81350421 -56732.34839658
entropy T*S EENTRO = -0.06938907
eigenvalues EBANDS = -255.58103225
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47413870 eV
energy without entropy = -454.40474963 energy(sigma->0) = -454.45100901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) :-0.2121346E-03 (-0.3393467E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7447390 magnetization
Broyden mixing:
rms(total) = 0.29530E-01 rms(broyden)= 0.29528E-01
rms(prec ) = 0.34913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
2.7546 2.7546 1.7706 1.6548 1.6548 0.9468 0.9468 0.7483 0.7483 0.5185
0.5185 0.4797 0.4797 0.3440 0.3440 0.3726 0.2581 0.1154 0.1154 0.1052
0.0897 0.0897 0.0892 0.0892 0.0823 0.0757 0.0757 0.0752 0.0692 0.0692
0.0700 0.0657 0.0477 0.0605 0.0584 0.0584 0.0577 0.0551 0.0536 0.0509
0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226918.90702537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.84675108
PAW double counting = 53866.45145076 -56732.97034038
entropy T*S EENTRO = -0.06944029
eigenvalues EBANDS = -255.20797196
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47435084 eV
energy without entropy = -454.40491055 energy(sigma->0) = -454.45120408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.1447099E-03 (-0.2533720E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7391484 magnetization
Broyden mixing:
rms(total) = 0.24070E-01 rms(broyden)= 0.24064E-01
rms(prec ) = 0.29696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
2.8102 2.8102 1.7580 1.6598 1.6598 0.9533 0.9533 0.7527 0.7527 0.5189
0.5189 0.4890 0.4890 0.3440 0.3440 0.3722 0.2581 0.1154 0.1154 0.1216
0.1052 0.0923 0.0900 0.0900 0.0831 0.0825 0.0758 0.0758 0.0755 0.0692
0.0692 0.0661 0.0661 0.0477 0.0592 0.0592 0.0583 0.0576 0.0551 0.0536
0.0509 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226919.70163078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.84954209
PAW double counting = 53867.20535897 -56733.67015165
entropy T*S EENTRO = -0.06964035
eigenvalues EBANDS = -254.47019915
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47449555 eV
energy without entropy = -454.40485520 energy(sigma->0) = -454.45128210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) :-0.4817573E-04 (-0.1138043E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7380518 magnetization
Broyden mixing:
rms(total) = 0.21278E-01 rms(broyden)= 0.21277E-01
rms(prec ) = 0.26501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
3.0224 3.0224 1.6710 1.6710 1.5861 0.9994 0.9994 0.8019 0.8019 0.5898
0.5898 0.5200 0.5200 0.3443 0.3443 0.3934 0.3934 0.2579 0.1154 0.1154
0.1052 0.0917 0.0900 0.0900 0.0862 0.0827 0.0786 0.0758 0.0758 0.0746
0.0692 0.0692 0.0477 0.0672 0.0655 0.0509 0.0536 0.0551 0.0587 0.0584
0.0584 0.0574 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226919.95073278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.85050574
PAW double counting = 53867.03443910 -56733.47917252
entropy T*S EENTRO = -0.06959833
eigenvalues EBANDS = -254.24221026
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47454373 eV
energy without entropy = -454.40494540 energy(sigma->0) = -454.45134428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.1610673E-03 (-0.1339206E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7336148 magnetization
Broyden mixing:
rms(total) = 0.13808E-01 rms(broyden)= 0.13796E-01
rms(prec ) = 0.15703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4724
3.1200 3.1200 1.6668 1.6668 1.4499 1.0514 1.0514 0.8368 0.8368 0.6348
0.6348 0.5194 0.5194 0.3443 0.3443 0.4098 0.3898 0.2579 0.1154 0.1154
0.1052 0.0968 0.0903 0.0903 0.0881 0.0881 0.0821 0.0756 0.0756 0.0751
0.0751 0.0692 0.0692 0.0477 0.0658 0.0650 0.0509 0.0536 0.0551 0.0587
0.0587 0.0577 0.0574 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226920.85818397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.85488078
PAW double counting = 53865.71157486 -56732.08000317
entropy T*S EENTRO = -0.06875985
eigenvalues EBANDS = -253.41643878
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47470479 eV
energy without entropy = -454.40594494 energy(sigma->0) = -454.45178484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.3709820E-04 (-0.1013018E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7323956 magnetization
Broyden mixing:
rms(total) = 0.87462E-02 rms(broyden)= 0.87406E-02
rms(prec ) = 0.97533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4266
2.7080 2.2060 2.2060 1.2816 1.2816 1.2919 0.8607 0.8607 0.6315 0.4302
0.4302 0.4291 0.3762 0.1888 0.1301 0.1301 0.0913 0.0894 0.0894 0.0886
0.0620 0.0620 0.0825 0.0825 0.0761 0.0761 0.0483 0.0483 0.0714 0.0695
0.0665 0.0655 0.0605 0.0605 0.0511 0.0525 0.0553 0.0553 0.0570 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226921.19024367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.85635537
PAW double counting = 53865.16731852 -56731.50997364
entropy T*S EENTRO = -0.06845343
eigenvalues EBANDS = -253.11197037
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47474189 eV
energy without entropy = -454.40628846 energy(sigma->0) = -454.45192408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2044950E-03 (-0.1130202E-04)
number of electron 556.0003470 magnetization
augmentation part 282.7320892 magnetization
Broyden mixing:
rms(total) = 0.12541E-01 rms(broyden)= 0.12538E-01
rms(prec ) = 0.13946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4276
2.6855 2.1682 2.1682 1.5393 1.3019 1.3019 0.9049 0.9049 0.7167 0.4313
0.4313 0.4485 0.3768 0.1911 0.1296 0.1296 0.0905 0.0905 0.0919 0.0897
0.0618 0.0618 0.0836 0.0836 0.0777 0.0777 0.0481 0.0481 0.0730 0.0730
0.0688 0.0511 0.0665 0.0650 0.0527 0.0605 0.0605 0.0554 0.0554 0.0570
0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226922.03979583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.86075146
PAW double counting = 53865.09958119 -56731.41048408
entropy T*S EENTRO = -0.06855773
eigenvalues EBANDS = -252.29866671
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47494639 eV
energy without entropy = -454.40638866 energy(sigma->0) = -454.45209381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) : 0.1581097E-04 (-0.9074326E-05)
number of electron 556.0003470 magnetization
augmentation part 282.7315917 magnetization
Broyden mixing:
rms(total) = 0.59276E-02 rms(broyden)= 0.59258E-02
rms(prec ) = 0.74150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4287
2.6721 2.1138 2.1138 1.7908 1.3031 1.3031 0.9215 0.9215 0.7252 0.4361
0.4361 0.4637 0.3755 0.2861 0.1898 0.1328 0.1328 0.0919 0.0900 0.0883
0.0883 0.0845 0.0813 0.0619 0.0619 0.0459 0.0464 0.0781 0.0752 0.0730
0.0730 0.0674 0.0666 0.0647 0.0511 0.0601 0.0601 0.0527 0.0551 0.0551
0.0571 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226922.13274635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.86052913
PAW double counting = 53864.53330605 -56730.82460721
entropy T*S EENTRO = -0.06863380
eigenvalues EBANDS = -252.22500372
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47493057 eV
energy without entropy = -454.40629677 energy(sigma->0) = -454.45205264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3053371E-04 (-0.3185613E-05)
number of electron 556.0003470 magnetization
augmentation part 282.7317408 magnetization
Broyden mixing:
rms(total) = 0.79610E-02 rms(broyden)= 0.79605E-02
rms(prec ) = 0.97631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4345
2.6638 2.1467 2.0799 2.0799 1.3058 1.3058 0.9458 0.9458 0.6863 0.6116
0.4511 0.4511 0.4100 0.3798 0.1907 0.1323 0.1323 0.0932 0.0906 0.0877
0.0877 0.0446 0.0867 0.0822 0.0822 0.0617 0.0617 0.0468 0.0748 0.0748
0.0723 0.0723 0.0668 0.0664 0.0644 0.0511 0.0601 0.0601 0.0527 0.0551
0.0551 0.0571 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226922.19846114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.86057603
PAW double counting = 53864.25938588 -56730.54325730
entropy T*S EENTRO = -0.06867868
eigenvalues EBANDS = -252.16675122
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47496111 eV
energy without entropy = -454.40628242 energy(sigma->0) = -454.45206821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1224221E-04 (-0.2232714E-05)
number of electron 556.0003470 magnetization
augmentation part 282.7330416 magnetization
Broyden mixing:
rms(total) = 0.43280E-02 rms(broyden)= 0.43272E-02
rms(prec ) = 0.57177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
2.6663 2.1120 2.1120 2.1048 1.3106 1.3106 0.9537 0.9537 0.6607 0.6607
0.4638 0.4638 0.4115 0.3798 0.2250 0.1573 0.1321 0.1321 0.0926 0.0901
0.0886 0.0886 0.0851 0.0813 0.0813 0.0816 0.0610 0.0610 0.0465 0.0465
0.0740 0.0723 0.0696 0.0511 0.0666 0.0666 0.0644 0.0528 0.0601 0.0601
0.0550 0.0550 0.0571 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226922.29716689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.86065144
PAW double counting = 53863.84765019 -56730.12206812
entropy T*S EENTRO = -0.06876697
eigenvalues EBANDS = -252.07749832
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47497335 eV
energy without entropy = -454.40620638 energy(sigma->0) = -454.45205103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1348171E-04 (-0.1013129E-05)
number of electron 556.0003470 magnetization
augmentation part 282.7359670 magnetization
Broyden mixing:
rms(total) = 0.38350E-02 rms(broyden)= 0.38299E-02
rms(prec ) = 0.46723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3770
2.4351 2.1594 2.1594 1.4856 1.3540 0.7798 0.7798 0.7314 0.4193 0.3804
0.2621 0.1767 0.0862 0.0862 0.0379 0.0977 0.0929 0.0475 0.0908 0.0868
0.0868 0.0818 0.0818 0.0819 0.0511 0.0550 0.0550 0.0537 0.0571 0.0573
0.0578 0.0617 0.0617 0.0750 0.0702 0.0702 0.0716 0.0641 0.0671 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226922.33222917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.86087016
PAW double counting = 53863.58090566 -56729.85240165
entropy T*S EENTRO = -0.06878335
eigenvalues EBANDS = -252.04557381
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47498683 eV
energy without entropy = -454.40620348 energy(sigma->0) = -454.45205905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2686671E-04 (-0.1039385E-05)
number of electron 556.0003470 magnetization
augmentation part 282.7363740 magnetization
Broyden mixing:
rms(total) = 0.28671E-02 rms(broyden)= 0.28643E-02
rms(prec ) = 0.35331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3729
2.4668 2.1416 2.1416 1.4856 1.3349 0.7929 0.7929 0.7403 0.4170 0.3811
0.2911 0.2514 0.1291 0.0779 0.0779 0.0371 0.0959 0.0927 0.0909 0.0473
0.0849 0.0849 0.0834 0.0819 0.0704 0.0704 0.0768 0.0747 0.0509 0.0533
0.0533 0.0694 0.0667 0.0667 0.0671 0.0540 0.0641 0.0606 0.0561 0.0573
0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226922.42878725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.86242524
PAW double counting = 53862.59698693 -56728.87712718
entropy T*S EENTRO = -0.06871094
eigenvalues EBANDS = -251.94202583
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47501370 eV
energy without entropy = -454.40630276 energy(sigma->0) = -454.45211005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2893481E-05 (-0.6631375E-06)
number of electron 556.0003470 magnetization
augmentation part 282.7363740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.62718055
Ewald energy TEWEN = 178940.32867730
-Hartree energ DENC = -226922.42873083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1163.86218104
PAW double counting = 53862.63615964 -56728.91418634
entropy T*S EENTRO = -0.06872215
eigenvalues EBANDS = -251.94394328
atomic energy EATOM = 48213.42636748
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.47501659 eV
energy without entropy = -454.40629444 energy(sigma->0) = -454.45210921
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0452 0.7215 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -85.6933 2 -86.0348 3 -86.0368 4 -86.0211 5 -86.0761
6 -86.0744 7 -85.6928 8 -86.0376 9 -86.0362 10 -86.0206
11 -86.0767 12 -86.0745 13 -85.6938 14 -86.0407 15 -86.0363
16 -86.0214 17 -86.0771 18 -86.0744 19 -85.6928 20 -86.0326
21 -86.0362 22 -86.0195 23 -86.0759 24 -86.0745 25 -85.6929
26 -86.0339 27 -86.0352 28 -86.0190 29 -86.0750 30 -86.0739
31 -85.6933 32 -86.0329 33 -86.0357 34 -86.0208 35 -86.0756
36 -86.0743 37 -85.6936 38 -86.0366 39 -86.0361 40 -86.0207
41 -86.0764 42 -86.0739 43 -85.6926 44 -86.0348 45 -86.0357
46 -86.0210 47 -86.0747 48 -86.0743 49 -85.6925 50 -86.0358
51 -86.0361 52 -86.0216 53 -86.0753 54 -86.0744 55 -72.7281
56 -72.6904 57 -72.6489 58 -72.7390 59 -72.7310 60 -72.7323
61 -72.6995 62 -72.7338 63 -72.6851 64 -36.3343 65 -36.2532
66 -36.2089 67 -36.3248 68 -36.2763 69 -36.2697 70 -36.2873
71 -36.3323 72 -36.2718 73 -34.6323 74 -34.6311 75 -65.1048
E-fermi : 2.5398 XC(G=0): -8.2344 alpha+bet : -9.3373
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.5456 2.00000
2 -16.7106 2.00000
3 -16.6805 2.00000
4 -16.5829 2.00000
5 -16.5481 2.00000
6 -15.8516 2.00000
7 -15.8029 2.00000
8 -15.7839 2.00000
9 -15.7755 2.00000
10 -11.5738 2.00000
11 -6.2835 2.00000
12 -5.3834 2.00000
13 -4.4383 2.00000
14 -4.2342 2.00000
15 -4.1585 2.00000
16 -4.1398 2.00000
17 -4.0591 2.00000
18 -3.9542 2.00000
19 -3.8902 2.00000
20 -3.7881 2.00000
21 -3.7295 2.00000
22 -3.6006 2.00000
23 -3.5955 2.00000
24 -3.5786 2.00000
25 -3.5480 2.00000
26 -3.1626 2.00000
27 -3.0480 2.00000
28 -3.0429 2.00000
29 -3.0309 2.00000
30 -3.0162 2.00000
31 -2.7621 2.00000
32 -2.4666 2.00000
33 -2.3838 2.00000
34 -2.3777 2.00000
35 -2.3695 2.00000
36 -2.3601 2.00000
37 -2.2502 2.00000
38 -2.2493 2.00000
39 -2.2483 2.00000
40 -2.2468 2.00000
41 -2.1818 2.00000
42 -2.0845 2.00000
43 -1.8145 2.00000
44 -1.8048 2.00000
45 -1.7865 2.00000
46 -1.7766 2.00000
47 -1.7027 2.00000
48 -1.6996 2.00000
49 -1.6979 2.00000
50 -1.6900 2.00000
51 -1.5064 2.00000
52 -1.4769 2.00000
53 -1.4704 2.00000
54 -1.4427 2.00000
55 -1.4370 2.00000
56 -1.4240 2.00000
57 -1.4239 2.00000
58 -1.4204 2.00000
59 -1.4185 2.00000
60 -1.3172 2.00000
61 -1.2969 2.00000
62 -1.1837 2.00000
63 -1.1815 2.00000
64 -1.1707 2.00000
65 -1.1435 2.00000
66 -1.1326 2.00000
67 -1.0979 2.00000
68 -1.0926 2.00000
69 -1.0615 2.00000
70 -1.0602 2.00000
71 -1.0595 2.00000
72 -1.0584 2.00000
73 -1.0377 2.00000
74 -1.0359 2.00000
75 -1.0275 2.00000
76 -1.0273 2.00000
77 -1.0245 2.00000
78 -1.0233 2.00000
79 -0.9423 2.00000
80 -0.9397 2.00000
81 -0.9185 2.00000
82 -0.9167 2.00000
83 -0.9145 2.00000
84 -0.9122 2.00000
85 -0.9110 2.00000
86 -0.9090 2.00000
87 -0.9081 2.00000
88 -0.9063 2.00000
89 -0.9036 2.00000
90 -0.9021 2.00000
91 -0.9002 2.00000
92 -0.8908 2.00000
93 -0.7357 2.00000
94 -0.7324 2.00000
95 -0.6587 2.00000
96 -0.6320 2.00000
97 -0.6306 2.00000
98 -0.6281 2.00000
99 -0.6273 2.00000
100 -0.6187 2.00000
101 -0.6115 2.00000
102 -0.5665 2.00000
103 -0.5602 2.00000
104 -0.5361 2.00000
105 -0.5226 2.00000
106 -0.3367 2.00000
107 -0.3350 2.00000
108 -0.3244 2.00000
109 -0.3226 2.00000
110 -0.1725 2.00000
111 -0.1659 2.00000
112 -0.1610 2.00000
113 -0.1575 2.00000
114 -0.1552 2.00000
115 -0.1522 2.00000
116 -0.1215 2.00000
117 -0.1116 2.00000
118 -0.1079 2.00000
119 -0.0832 2.00000
120 -0.0759 2.00000
121 -0.0505 2.00000
122 -0.0474 2.00000
123 0.0496 2.00000
124 0.0502 2.00000
125 0.0505 2.00000
126 0.0507 2.00000
127 0.1190 2.00000
128 0.2982 2.00000
129 0.3203 2.00000
130 0.3216 2.00000
131 0.3346 2.00000
132 0.3389 2.00000
133 0.3580 2.00000
134 0.3624 2.00000
135 0.3681 2.00000
136 0.3736 2.00000
137 0.3879 2.00000
138 0.3894 2.00000
139 0.4032 2.00000
140 0.4127 2.00000
141 0.4237 2.00000
142 0.4252 2.00000
143 0.4271 2.00000
144 0.4278 2.00000
145 0.4961 2.00000
146 0.4964 2.00000
147 0.4971 2.00000
148 0.4974 2.00000
149 0.5631 2.00000
150 0.6479 2.00000
151 0.6494 2.00000
152 0.6499 2.00000
153 0.6514 2.00000
154 0.6915 2.00000
155 0.7286 2.00000
156 0.7300 2.00000
157 0.7310 2.00000
158 0.7389 2.00000
159 0.7407 2.00000
160 0.7435 2.00000
161 0.7450 2.00000
162 0.7460 2.00000
163 0.7468 2.00000
164 0.7795 2.00000
165 0.7844 2.00000
166 0.7923 2.00000
167 0.7964 2.00000
168 0.8313 2.00000
169 0.8327 2.00000
170 0.8350 2.00000
171 0.8359 2.00000
172 0.8467 2.00000
173 0.8468 2.00000
174 0.8471 2.00000
175 0.8473 2.00000
176 0.8943 2.00000
177 0.8944 2.00000
178 0.8946 2.00000
179 0.8946 2.00000
180 0.9584 2.00000
181 0.9684 2.00000
182 0.9698 2.00000
183 1.0219 2.00000
184 1.0362 2.00000
185 1.0405 2.00000
186 1.0473 2.00000
187 1.0620 2.00000
188 1.0709 2.00000
189 1.0853 2.00000
190 1.1481 2.00000
191 1.1483 2.00000
192 1.1511 2.00000
193 1.1514 2.00000
194 1.2264 2.00000
195 1.2264 2.00000
196 1.2267 2.00000
197 1.2269 2.00000
198 1.3053 2.00000
199 1.3369 2.00000
200 1.3582 2.00000
201 1.3865 2.00000
202 1.4042 2.00000
203 1.4227 2.00000
204 1.4372 2.00000
205 1.5456 2.00000
206 1.5788 2.00000
207 1.5887 2.00000
208 1.5996 2.00000
209 1.6069 2.00000
210 1.6187 2.00000
211 1.7105 2.00000
212 1.7108 2.00000
213 1.7110 2.00000
214 1.7115 2.00000
215 1.7337 2.00000
216 1.8361 2.00001
217 1.8382 2.00001
218 1.8392 2.00001
219 1.8394 2.00001
220 1.8593 2.00002
221 1.8710 2.00002
222 1.8901 2.00004
223 1.8914 2.00005
224 1.8946 2.00005
225 1.8955 2.00005
226 1.8955 2.00005
227 1.8967 2.00005
228 1.8967 2.00005
229 1.9099 2.00008
230 1.9104 2.00008
231 1.9129 2.00009
232 1.9169 2.00010
233 1.9288 2.00014
234 1.9375 2.00018
235 1.9422 2.00020
236 1.9497 2.00025
237 1.9598 2.00032
238 1.9836 2.00060
239 1.9854 2.00063
240 2.0489 2.00283
241 2.0510 2.00296
242 2.0730 2.00471
243 2.0842 2.00589
244 2.0886 2.00643
245 2.0943 2.00717
246 2.0997 2.00794
247 2.1584 2.02135
248 2.1587 2.02145
249 2.1645 2.02336
250 2.1647 2.02342
251 2.2146 2.04373
252 2.2182 2.04540
253 2.2534 2.06111
254 2.2542 2.06142
255 2.2697 2.06684
256 2.2700 2.06692
257 2.3729 1.99657
258 2.3731 1.99625
259 2.3733 1.99570
260 2.3735 1.99522
261 2.3903 1.95051
262 2.3904 1.95021
263 2.3907 1.94935
264 2.3909 1.94893
265 2.4085 1.88717
266 2.4245 1.81814
267 2.4443 1.71447
268 2.4537 1.65869
269 2.4643 1.59122
270 2.4659 1.58025
271 2.4670 1.57321
272 2.4695 1.55603
273 2.4746 1.52039
274 2.4876 1.42554
275 2.4879 1.42327
276 2.4885 1.41863
277 2.4887 1.41668
278 2.5023 1.31126
279 2.5024 1.31005
280 2.5029 1.30606
281 2.5031 1.30416
282 2.5073 1.27094
283 2.5293 1.08833
284 2.5482 0.92840
285 2.5509 0.90556
286 2.5774 0.68740
287 2.5856 0.62322
288 2.6779 0.08668
289 2.6786 0.08434
290 2.6798 0.08012
291 2.6802 0.07884
292 2.7130 -0.01029
293 2.7155 -0.01500
294 2.7198 -0.02286
295 2.7284 -0.03642
296 2.7291 -0.03739
297 2.7292 -0.03744
298 2.7299 -0.03847
299 2.7331 -0.04266
300 2.7374 -0.04772
301 2.7380 -0.04834
302 2.7408 -0.05134
303 2.7419 -0.05242
304 2.7573 -0.06400
305 2.7698 -0.06902
306 2.7940 -0.07029
307 2.7968 -0.06988
308 2.8026 -0.06874
309 2.8090 -0.06709
310 2.8605 -0.04579
311 2.9036 -0.02742
312 2.9181 -0.02231
313 2.9209 -0.02141
314 2.9269 -0.01958
315 2.9273 -0.01946
316 2.9274 -0.01943
317 2.9281 -0.01923
318 2.9321 -0.01807
319 2.9397 -0.01601
320 2.9571 -0.01197
321 2.9993 -0.00545
322 3.0048 -0.00488
323 3.0066 -0.00470
324 3.0103 -0.00436
325 3.0106 -0.00433
326 3.0344 -0.00261
327 3.0451 -0.00205
328 3.0458 -0.00202
329 3.0468 -0.00197
330 3.0512 -0.00179
331 3.1495 -0.00014
332 4.0603 -0.00000
333 4.0617 -0.00000
334 4.0630 -0.00000
335 4.0643 -0.00000
336 4.1367 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -17.2872 2.00000
2 -17.2264 2.00000
3 -16.4744 2.00000
4 -16.4315 2.00000
5 -16.3713 2.00000
6 -16.3446 2.00000
7 -16.1909 2.00000
8 -15.4728 2.00000
9 -15.4465 2.00000
10 -11.5739 2.00000
11 -5.5438 2.00000
12 -5.5435 2.00000
13 -5.1151 2.00000
14 -4.7119 2.00000
15 -4.7093 2.00000
16 -4.5068 2.00000
17 -4.3692 2.00000
18 -3.9772 2.00000
19 -3.7973 2.00000
20 -3.7025 2.00000
21 -3.6738 2.00000
22 -3.6656 2.00000
23 -3.5087 2.00000
24 -3.0737 2.00000
25 -3.0688 2.00000
26 -3.0655 2.00000
27 -3.0555 2.00000
28 -2.9365 2.00000
29 -2.9333 2.00000
30 -2.7638 2.00000
31 -2.5056 2.00000
32 -2.4993 2.00000
33 -2.4959 2.00000
34 -2.4834 2.00000
35 -2.2282 2.00000
36 -2.2133 2.00000
37 -2.0812 2.00000
38 -2.0787 2.00000
39 -1.9258 2.00000
40 -1.9128 2.00000
41 -1.9104 2.00000
42 -1.8768 2.00000
43 -1.8709 2.00000
44 -1.8662 2.00000
45 -1.8611 2.00000
46 -1.8568 2.00000
47 -1.8564 2.00000
48 -1.8558 2.00000
49 -1.7706 2.00000
50 -1.7695 2.00000
51 -1.6663 2.00000
52 -1.6303 2.00000
53 -1.6301 2.00000
54 -1.5366 2.00000
55 -1.5346 2.00000
56 -1.4559 2.00000
57 -1.4445 2.00000
58 -1.4329 2.00000
59 -1.4110 2.00000
60 -1.4104 2.00000
61 -1.3978 2.00000
62 -1.3099 2.00000
63 -1.2959 2.00000
64 -1.2323 2.00000
65 -1.2314 2.00000
66 -1.2310 2.00000
67 -1.2276 2.00000
68 -1.1860 2.00000
69 -1.1757 2.00000
70 -1.1717 2.00000
71 -1.1684 2.00000
72 -1.1604 2.00000
73 -1.1500 2.00000
74 -1.1215 2.00000
75 -1.0373 2.00000
76 -1.0332 2.00000
77 -0.9306 2.00000
78 -0.9287 2.00000
79 -0.9250 2.00000
80 -0.9038 2.00000
81 -0.8891 2.00000
82 -0.8865 2.00000
83 -0.8801 2.00000
84 -0.8740 2.00000
85 -0.8354 2.00000
86 -0.7370 2.00000
87 -0.7323 2.00000
88 -0.7295 2.00000
89 -0.7269 2.00000
90 -0.7222 2.00000
91 -0.7201 2.00000
92 -0.6702 2.00000
93 -0.6620 2.00000
94 -0.6531 2.00000
95 -0.6339 2.00000
96 -0.4630 2.00000
97 -0.4604 2.00000
98 -0.4562 2.00000
99 -0.4541 2.00000
100 -0.4462 2.00000
101 -0.4456 2.00000
102 -0.4194 2.00000
103 -0.4142 2.00000
104 -0.4113 2.00000
105 -0.3983 2.00000
106 -0.3911 2.00000
107 -0.3875 2.00000
108 -0.3192 2.00000
109 -0.3135 2.00000
110 -0.3085 2.00000
111 -0.3042 2.00000
112 -0.2805 2.00000
113 -0.2677 2.00000
114 -0.2116 2.00000
115 -0.2010 2.00000
116 -0.1360 2.00000
117 -0.1332 2.00000
118 -0.0950 2.00000
119 -0.0932 2.00000
120 -0.0385 2.00000
121 -0.0247 2.00000
122 -0.0113 2.00000
123 -0.0105 2.00000
124 0.0979 2.00000
125 0.1001 2.00000
126 0.1047 2.00000
127 0.1303 2.00000
128 0.1336 2.00000
129 0.1347 2.00000
130 0.1384 2.00000
131 0.1449 2.00000
132 0.1647 2.00000
133 0.1851 2.00000
134 0.1928 2.00000
135 0.1948 2.00000
136 0.2222 2.00000
137 0.2240 2.00000
138 0.2659 2.00000
139 0.2685 2.00000
140 0.2732 2.00000
141 0.2735 2.00000
142 0.3720 2.00000
143 0.3930 2.00000
144 0.4018 2.00000
145 0.4334 2.00000
146 0.5112 2.00000
147 0.5123 2.00000
148 0.5318 2.00000
149 0.5323 2.00000
150 0.5377 2.00000
151 0.5405 2.00000
152 0.5869 2.00000
153 0.5918 2.00000
154 0.6501 2.00000
155 0.6691 2.00000
156 0.6714 2.00000
157 0.6829 2.00000
158 0.6894 2.00000
159 0.6910 2.00000
160 0.6944 2.00000
161 0.6985 2.00000
162 0.7003 2.00000
163 0.7030 2.00000
164 0.7059 2.00000
165 0.7295 2.00000
166 0.7818 2.00000
167 0.7835 2.00000
168 0.7858 2.00000
169 0.7865 2.00000
170 0.8187 2.00000
171 0.8214 2.00000
172 0.8297 2.00000
173 0.8316 2.00000
174 0.8511 2.00000
175 0.8520 2.00000
176 0.9252 2.00000
177 0.9335 2.00000
178 0.9458 2.00000
179 1.0233 2.00000
180 1.0809 2.00000
181 1.0857 2.00000
182 1.0991 2.00000
183 1.1263 2.00000
184 1.1290 2.00000
185 1.1324 2.00000
186 1.1336 2.00000
187 1.1792 2.00000
188 1.1824 2.00000
189 1.2026 2.00000
190 1.2045 2.00000
191 1.2204 2.00000
192 1.2266 2.00000
193 1.2319 2.00000
194 1.2346 2.00000
195 1.2504 2.00000
196 1.2595 2.00000
197 1.2943 2.00000
198 1.2949 2.00000
199 1.3046 2.00000
200 1.3285 2.00000
201 1.3307 2.00000
202 1.3334 2.00000
203 1.3394 2.00000
204 1.3732 2.00000
205 1.3778 2.00000
206 1.4165 2.00000
207 1.4184 2.00000
208 1.4353 2.00000
209 1.4412 2.00000
210 1.4463 2.00000
211 1.4520 2.00000
212 1.4564 2.00000
213 1.4735 2.00000
214 1.4871 2.00000
215 1.6423 2.00000
216 1.6425 2.00000
217 1.6451 2.00000
218 1.6496 2.00000
219 1.6762 2.00000
220 1.6796 2.00000
221 1.6898 2.00000
222 1.6953 2.00000
223 1.7371 2.00000
224 1.7422 2.00000
225 1.7567 2.00000
226 1.7646 2.00000
227 1.7760 2.00000
228 1.8703 2.00002
229 1.8704 2.00002
230 1.8843 2.00004
231 1.8854 2.00004
232 1.9180 2.00010
233 1.9229 2.00012
234 1.9377 2.00018
235 1.9379 2.00018
236 1.9783 2.00053
237 1.9788 2.00053
238 2.0200 2.00147
239 2.0248 2.00165
240 2.0483 2.00279
241 2.0507 2.00295
242 2.0710 2.00452
243 2.0772 2.00513
244 2.1257 2.01266
245 2.1261 2.01275
246 2.1416 2.01646
247 2.1466 2.01782
248 2.1486 2.01841
249 2.1500 2.01881
250 2.1535 2.01985
251 2.1621 2.02256
252 2.1889 2.03251
253 2.1927 2.03406
254 2.2180 2.04530
255 2.2185 2.04554
256 2.2413 2.05600
257 2.2498 2.05963
258 2.2600 2.06364
259 2.2608 2.06393
260 2.2633 2.06481
261 2.3315 2.05780
262 2.3345 2.05525
263 2.3397 2.05036
264 2.3439 2.04572
265 2.3485 2.03994
266 2.4175 1.85004
267 2.4227 1.82665
268 2.4428 1.72321
269 2.4459 1.70578
270 2.4464 1.70273
271 2.4477 1.69491
272 2.4528 1.66435
273 2.4536 1.65923
274 2.4613 1.61090
275 2.5182 1.18156
276 2.5216 1.15305
277 2.5286 1.09454
278 2.5301 1.08164
279 2.5341 1.04808
280 2.5368 1.02522
281 2.5437 0.96703
282 2.5491 0.92062
283 2.5727 0.72522
284 2.5735 0.71872
285 2.6372 0.27424
286 2.6376 0.27164
287 2.6419 0.24806
288 2.6422 0.24639
289 2.6492 0.21008
290 2.6935 0.03674
291 2.6967 0.02801
292 2.7452 -0.05545
293 2.7466 -0.05666
294 2.7556 -0.06303
295 2.7747 -0.07008
296 2.7759 -0.07028
297 2.7856 -0.07091
298 2.7877 -0.07085
299 2.8452 -0.05284
300 2.8581 -0.04690
301 2.8612 -0.04544
302 2.8629 -0.04466
303 2.8637 -0.04433
304 2.8654 -0.04352
305 2.8791 -0.03739
306 2.9004 -0.02861
307 2.9010 -0.02838
308 2.9338 -0.01758
309 2.9342 -0.01746
310 2.9423 -0.01534
311 2.9427 -0.01524
312 2.9672 -0.01002
313 2.9932 -0.00615
314 3.0113 -0.00427
315 3.0211 -0.00348
316 3.0256 -0.00316
317 3.0283 -0.00298
318 3.0303 -0.00285
319 3.0370 -0.00247
320 3.0383 -0.00239
321 3.0747 -0.00102
322 3.0751 -0.00101
323 3.1376 -0.00020
324 3.1407 -0.00018
325 3.4053 -0.00000
326 3.4076 -0.00000
327 3.5616 -0.00000
328 3.6020 -0.00000
329 3.8409 -0.00000
330 3.8421 -0.00000
331 3.8608 -0.00000
332 3.8614 -0.00000
333 4.2818 -0.00000
334 4.3892 -0.00000
335 4.5140 -0.00000
336 4.5178 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.3055 2.00000
2 -17.2523 2.00000
3 -16.4208 2.00000
4 -16.3530 2.00000
5 -16.3442 2.00000
6 -16.3151 2.00000
7 -16.2680 2.00000
8 -15.5116 2.00000
9 -15.4876 2.00000
10 -11.5740 2.00000
11 -5.5436 2.00000
12 -5.5433 2.00000
13 -4.7119 2.00000
14 -4.7093 2.00000
15 -4.5442 2.00000
16 -4.3492 2.00000
17 -4.2125 2.00000
18 -4.1663 2.00000
19 -4.0302 2.00000
20 -3.9732 2.00000
21 -3.9134 2.00000
22 -3.6467 2.00000
23 -3.6386 2.00000
24 -3.0798 2.00000
25 -3.0777 2.00000
26 -3.0750 2.00000
27 -3.0730 2.00000
28 -2.9001 2.00000
29 -2.8835 2.00000
30 -2.7627 2.00000
31 -2.5156 2.00000
32 -2.5115 2.00000
33 -2.5081 2.00000
34 -2.5040 2.00000
35 -2.2325 2.00000
36 -2.2122 2.00000
37 -2.0670 2.00000
38 -2.0627 2.00000
39 -1.9469 2.00000
40 -1.9081 2.00000
41 -1.9045 2.00000
42 -1.8901 2.00000
43 -1.8843 2.00000
44 -1.8809 2.00000
45 -1.8719 2.00000
46 -1.8585 2.00000
47 -1.8571 2.00000
48 -1.8563 2.00000
49 -1.7692 2.00000
50 -1.7672 2.00000
51 -1.7018 2.00000
52 -1.6300 2.00000
53 -1.6296 2.00000
54 -1.5613 2.00000
55 -1.5475 2.00000
56 -1.4676 2.00000
57 -1.4510 2.00000
58 -1.4365 2.00000
59 -1.4226 2.00000
60 -1.4164 2.00000
61 -1.4085 2.00000
62 -1.3925 2.00000
63 -1.3676 2.00000
64 -1.2419 2.00000
65 -1.2369 2.00000
66 -1.2316 2.00000
67 -1.2313 2.00000
68 -1.2012 2.00000
69 -1.1950 2.00000
70 -1.1699 2.00000
71 -1.1659 2.00000
72 -1.1587 2.00000
73 -1.1460 2.00000
74 -1.1211 2.00000
75 -1.0520 2.00000
76 -1.0465 2.00000
77 -0.9810 2.00000
78 -0.9697 2.00000
79 -0.9254 2.00000
80 -0.9243 2.00000
81 -0.8858 2.00000
82 -0.8845 2.00000
83 -0.8806 2.00000
84 -0.8757 2.00000
85 -0.8627 2.00000
86 -0.7298 2.00000
87 -0.7287 2.00000
88 -0.7277 2.00000
89 -0.7257 2.00000
90 -0.7231 2.00000
91 -0.7224 2.00000
92 -0.6750 2.00000
93 -0.6703 2.00000
94 -0.5343 2.00000
95 -0.5085 2.00000
96 -0.4559 2.00000
97 -0.4537 2.00000
98 -0.4489 2.00000
99 -0.4468 2.00000
100 -0.4337 2.00000
101 -0.4275 2.00000
102 -0.4162 2.00000
103 -0.4072 2.00000
104 -0.4013 2.00000
105 -0.3959 2.00000
106 -0.3913 2.00000
107 -0.3894 2.00000
108 -0.3063 2.00000
109 -0.3060 2.00000
110 -0.3021 2.00000
111 -0.2991 2.00000
112 -0.2973 2.00000
113 -0.2883 2.00000
114 -0.1810 2.00000
115 -0.1750 2.00000
116 -0.1236 2.00000
117 -0.1198 2.00000
118 -0.0947 2.00000
119 -0.0940 2.00000
120 -0.0113 2.00000
121 -0.0101 2.00000
122 0.0422 2.00000
123 0.0493 2.00000
124 0.1002 2.00000
125 0.1014 2.00000
126 0.1056 2.00000
127 0.1342 2.00000
128 0.1429 2.00000
129 0.1440 2.00000
130 0.1520 2.00000
131 0.1543 2.00000
132 0.1647 2.00000
133 0.1858 2.00000
134 0.2040 2.00000
135 0.2058 2.00000
136 0.2221 2.00000
137 0.2238 2.00000
138 0.2730 2.00000
139 0.2732 2.00000
140 0.3024 2.00000
141 0.3069 2.00000
142 0.3995 2.00000
143 0.4318 2.00000
144 0.4507 2.00000
145 0.4607 2.00000
146 0.5244 2.00000
147 0.5292 2.00000
148 0.5299 2.00000
149 0.5349 2.00000
150 0.5392 2.00000
151 0.5436 2.00000
152 0.5783 2.00000
153 0.5818 2.00000
154 0.6388 2.00000
155 0.6723 2.00000
156 0.6796 2.00000
157 0.6822 2.00000
158 0.6856 2.00000
159 0.6892 2.00000
160 0.6936 2.00000
161 0.6964 2.00000
162 0.6970 2.00000
163 0.7061 2.00000
164 0.7076 2.00000
165 0.7276 2.00000
166 0.7839 2.00000
167 0.7850 2.00000
168 0.7917 2.00000
169 0.7988 2.00000
170 0.8124 2.00000
171 0.8160 2.00000
172 0.8427 2.00000
173 0.8451 2.00000
174 0.8524 2.00000
175 0.8534 2.00000
176 0.9003 2.00000
177 0.9121 2.00000
178 0.9302 2.00000
179 1.0221 2.00000
180 1.0719 2.00000
181 1.0747 2.00000
182 1.0958 2.00000
183 1.1335 2.00000
184 1.1357 2.00000
185 1.1361 2.00000
186 1.1375 2.00000
187 1.1901 2.00000
188 1.1936 2.00000
189 1.2079 2.00000
190 1.2082 2.00000
191 1.2175 2.00000
192 1.2233 2.00000
193 1.2566 2.00000
194 1.2594 2.00000
195 1.2794 2.00000
196 1.2830 2.00000
197 1.2889 2.00000
198 1.2917 2.00000
199 1.2950 2.00000
200 1.3243 2.00000
201 1.3257 2.00000
202 1.3323 2.00000
203 1.3381 2.00000
204 1.3974 2.00000
205 1.4022 2.00000
206 1.4218 2.00000
207 1.4250 2.00000
208 1.4309 2.00000
209 1.4322 2.00000
210 1.4347 2.00000
211 1.4551 2.00000
212 1.4769 2.00000
213 1.4863 2.00000
214 1.4875 2.00000
215 1.6267 2.00000
216 1.6297 2.00000
217 1.6475 2.00000
218 1.6477 2.00000
219 1.6693 2.00000
220 1.6743 2.00000
221 1.6804 2.00000
222 1.6904 2.00000
223 1.6942 2.00000
224 1.7668 2.00000
225 1.7696 2.00000
226 1.7861 2.00000
227 1.7926 2.00000
228 1.8704 2.00002
229 1.8706 2.00002
230 1.8845 2.00004
231 1.8857 2.00004
232 1.9146 2.00009
233 1.9216 2.00011
234 1.9383 2.00018
235 1.9386 2.00018
236 1.9786 2.00053
237 1.9792 2.00054
238 2.0097 2.00115
239 2.0146 2.00130
240 2.0406 2.00236
241 2.0452 2.00262
242 2.0660 2.00408
243 2.0726 2.00468
244 2.1261 2.01274
245 2.1272 2.01299
246 2.1277 2.01310
247 2.1380 2.01553
248 2.1422 2.01663
249 2.1477 2.01814
250 2.1486 2.01840
251 2.1507 2.01900
252 2.1761 2.02746
253 2.1823 2.02986
254 2.2179 2.04527
255 2.2188 2.04569
256 2.2335 2.05247
257 2.2410 2.05583
258 2.2410 2.05588
259 2.2692 2.06670
260 2.2714 2.06733
261 2.3007 2.07064
262 2.3434 2.04624
263 2.3441 2.04539
264 2.3589 2.02423
265 2.3631 2.01677
266 2.4287 1.79811
267 2.4310 1.78618
268 2.4351 1.76520
269 2.4392 1.74345
270 2.4457 1.70640
271 2.4461 1.70449
272 2.4525 1.66643
273 2.4531 1.66252
274 2.4621 1.60560
275 2.5055 1.28507
276 2.5142 1.21435
277 2.5299 1.08338
278 2.5347 1.04273
279 2.5491 0.92132
280 2.5499 0.91442
281 2.5666 0.77549
282 2.5718 0.73227
283 2.5741 0.71388
284 2.5754 0.70395
285 2.6370 0.27502
286 2.6373 0.27368
287 2.6432 0.24125
288 2.6434 0.24001
289 2.6471 0.22077
290 2.6837 0.06692
291 2.6886 0.05137
292 2.7131 -0.01036
293 2.7515 -0.06037
294 2.7534 -0.06167
295 2.7806 -0.07078
296 2.7812 -0.07082
297 2.7928 -0.07043
298 2.7947 -0.07020
299 2.8148 -0.06528
300 2.8286 -0.06010
301 2.8648 -0.04380
302 2.8654 -0.04355
303 2.8705 -0.04120
304 2.8731 -0.04005
305 2.8788 -0.03749
306 2.8888 -0.03325
307 2.9014 -0.02825
308 2.9016 -0.02814
309 2.9337 -0.01761
310 2.9341 -0.01750
311 2.9406 -0.01577
312 2.9412 -0.01561
313 2.9772 -0.00834
314 2.9823 -0.00758
315 3.0199 -0.00356
316 3.0203 -0.00354
317 3.0281 -0.00299
318 3.0300 -0.00287
319 3.0406 -0.00227
320 3.0422 -0.00219
321 3.0751 -0.00101
322 3.0753 -0.00101
323 3.1371 -0.00020
324 3.1387 -0.00019
325 3.4000 -0.00000
326 3.4014 -0.00000
327 3.5706 -0.00000
328 3.5987 -0.00000
329 3.8400 -0.00000
330 3.8406 -0.00000
331 3.8608 -0.00000
332 3.8615 -0.00000
333 4.2801 -0.00000
334 4.3992 -0.00000
335 4.5142 -0.00000
336 4.5182 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -17.0609 2.00000
2 -17.0298 2.00000
3 -16.9884 2.00000
4 -16.8931 2.00000
5 -16.1099 2.00000
6 -16.0270 2.00000
7 -15.9986 2.00000
8 -15.9350 2.00000
9 -15.1761 2.00000
10 -11.5740 2.00000
11 -4.9893 2.00000
12 -4.8453 2.00000
13 -4.8447 2.00000
14 -4.8429 2.00000
15 -4.8421 2.00000
16 -4.7378 2.00000
17 -4.4186 2.00000
18 -4.3750 2.00000
19 -4.1350 2.00000
20 -4.0928 2.00000
21 -4.0871 2.00000
22 -4.0790 2.00000
23 -4.0507 2.00000
24 -3.3736 2.00000
25 -3.3581 2.00000
26 -3.2883 2.00000
27 -3.2675 2.00000
28 -2.7636 2.00000
29 -2.5925 2.00000
30 -2.5854 2.00000
31 -2.5508 2.00000
32 -2.5382 2.00000
33 -2.1642 2.00000
34 -2.1243 2.00000
35 -1.7923 2.00000
36 -1.7802 2.00000
37 -1.7726 2.00000
38 -1.7709 2.00000
39 -1.7632 2.00000
40 -1.7629 2.00000
41 -1.7623 2.00000
42 -1.7619 2.00000
43 -1.7217 2.00000
44 -1.7049 2.00000
45 -1.6864 2.00000
46 -1.6758 2.00000
47 -1.6644 2.00000
48 -1.6592 2.00000
49 -1.6489 2.00000
50 -1.6396 2.00000
51 -1.6367 2.00000
52 -1.6238 2.00000
53 -1.6103 2.00000
54 -1.5452 2.00000
55 -1.5447 2.00000
56 -1.5431 2.00000
57 -1.5423 2.00000
58 -1.5336 2.00000
59 -1.5318 2.00000
60 -1.5273 2.00000
61 -1.5256 2.00000
62 -1.5185 2.00000
63 -1.4238 2.00000
64 -1.4102 2.00000
65 -1.4093 2.00000
66 -1.4073 2.00000
67 -1.4043 2.00000
68 -1.1956 2.00000
69 -1.1952 2.00000
70 -1.1905 2.00000
71 -1.1892 2.00000
72 -1.0960 2.00000
73 -1.0732 2.00000
74 -1.0730 2.00000
75 -1.0730 2.00000
76 -1.0728 2.00000
77 -1.0098 2.00000
78 -0.9708 2.00000
79 -0.9659 2.00000
80 -0.9230 2.00000
81 -0.9227 2.00000
82 -0.9222 2.00000
83 -0.9219 2.00000
84 -0.8589 2.00000
85 -0.8398 2.00000
86 -0.8139 2.00000
87 -0.8041 2.00000
88 -0.7087 2.00000
89 -0.6958 2.00000
90 -0.6949 2.00000
91 -0.6940 2.00000
92 -0.6935 2.00000
93 -0.6900 2.00000
94 -0.5711 2.00000
95 -0.5468 2.00000
96 -0.4759 2.00000
97 -0.4379 2.00000
98 -0.4364 2.00000
99 -0.4343 2.00000
100 -0.4333 2.00000
101 -0.3677 2.00000
102 -0.3676 2.00000
103 -0.3645 2.00000
104 -0.3644 2.00000
105 -0.3298 2.00000
106 -0.3220 2.00000
107 -0.3146 2.00000
108 -0.3112 2.00000
109 -0.2548 2.00000
110 -0.2198 2.00000
111 -0.1494 2.00000
112 -0.1483 2.00000
113 -0.1417 2.00000
114 -0.1402 2.00000
115 -0.1034 2.00000
116 -0.1033 2.00000
117 -0.0990 2.00000
118 -0.0989 2.00000
119 -0.0687 2.00000
120 -0.0636 2.00000
121 -0.0591 2.00000
122 -0.0560 2.00000
123 -0.0137 2.00000
124 -0.0136 2.00000
125 -0.0122 2.00000
126 -0.0121 2.00000
127 0.1254 2.00000
128 0.1524 2.00000
129 0.2493 2.00000
130 0.2576 2.00000
131 0.2702 2.00000
132 0.2713 2.00000
133 0.2822 2.00000
134 0.2832 2.00000
135 0.2958 2.00000
136 0.2996 2.00000
137 0.3428 2.00000
138 0.3432 2.00000
139 0.3435 2.00000
140 0.3436 2.00000
141 0.3580 2.00000
142 0.3598 2.00000
143 0.3617 2.00000
144 0.3626 2.00000
145 0.3705 2.00000
146 0.3732 2.00000
147 0.3978 2.00000
148 0.4129 2.00000
149 0.4202 2.00000
150 0.4278 2.00000
151 0.4299 2.00000
152 0.4407 2.00000
153 0.4672 2.00000
154 0.4680 2.00000
155 0.4834 2.00000
156 0.4867 2.00000
157 0.5157 2.00000
158 0.5343 2.00000
159 0.6253 2.00000
160 0.6278 2.00000
161 0.6282 2.00000
162 0.6283 2.00000
163 0.6290 2.00000
164 0.6544 2.00000
165 0.6581 2.00000
166 0.6689 2.00000
167 0.6744 2.00000
168 0.6862 2.00000
169 0.7569 2.00000
170 0.7573 2.00000
171 0.7731 2.00000
172 0.7755 2.00000
173 0.9187 2.00000
174 0.9190 2.00000
175 0.9215 2.00000
176 0.9216 2.00000
177 0.9336 2.00000
178 0.9337 2.00000
179 0.9406 2.00000
180 0.9421 2.00000
181 0.9618 2.00000
182 0.9687 2.00000
183 1.0849 2.00000
184 1.0851 2.00000
185 1.0852 2.00000
186 1.0856 2.00000
187 1.1248 2.00000
188 1.1278 2.00000
189 1.1325 2.00000
190 1.1352 2.00000
191 1.1607 2.00000
192 1.1616 2.00000
193 1.2187 2.00000
194 1.2188 2.00000
195 1.2193 2.00000
196 1.2199 2.00000
197 1.2253 2.00000
198 1.2254 2.00000
199 1.2701 2.00000
200 1.2705 2.00000
201 1.2712 2.00000
202 1.2718 2.00000
203 1.2936 2.00000
204 1.2993 2.00000
205 1.3574 2.00000
206 1.3614 2.00000
207 1.3723 2.00000
208 1.3844 2.00000
209 1.4217 2.00000
210 1.4309 2.00000
211 1.4321 2.00000
212 1.4827 2.00000
213 1.4861 2.00000
214 1.5630 2.00000
215 1.5647 2.00000
216 1.5727 2.00000
217 1.5733 2.00000
218 1.5735 2.00000
219 1.5744 2.00000
220 1.5764 2.00000
221 1.5776 2.00000
222 1.5941 2.00000
223 1.5947 2.00000
224 1.5983 2.00000
225 1.5988 2.00000
226 1.6694 2.00000
227 1.6798 2.00000
228 1.7004 2.00000
229 1.7008 2.00000
230 1.7042 2.00000
231 1.7045 2.00000
232 1.7139 2.00000
233 1.7254 2.00000
234 1.7426 2.00000
235 1.7628 2.00000
236 1.7662 2.00000
237 1.7745 2.00000
238 1.8498 2.00001
239 1.8674 2.00002
240 2.0126 2.00124
241 2.0129 2.00124
242 2.0136 2.00127
243 2.0151 2.00131
244 2.0906 2.00668
245 2.1117 2.00990
246 2.1128 2.01009
247 2.1195 2.01136
248 2.1214 2.01176
249 2.1428 2.01679
250 2.1460 2.01768
251 2.1960 2.03548
252 2.1979 2.03629
253 2.2005 2.03741
254 2.2059 2.03980
255 2.2069 2.04027
256 2.2393 2.05509
257 2.2394 2.05515
258 2.2429 2.05668
259 2.2434 2.05690
260 2.2499 2.05967
261 2.2502 2.05979
262 2.2504 2.05988
263 2.2505 2.05994
264 2.2734 2.06788
265 2.2743 2.06810
266 2.3241 2.06290
267 2.3247 2.06257
268 2.3336 2.05611
269 2.3358 2.05412
270 2.4020 1.91176
271 2.4051 1.90027
272 2.4085 1.88724
273 2.4119 1.87380
274 2.5307 1.07619
275 2.5325 1.06102
276 2.5843 0.63305
277 2.5884 0.60161
278 2.5896 0.59256
279 2.5922 0.57266
280 2.6060 0.47213
281 2.6084 0.45540
282 2.6120 0.43057
283 2.6209 0.37203
284 2.6603 0.15747
285 2.6626 0.14746
286 2.6915 0.04242
287 2.7275 -0.03501
288 2.7289 -0.03708
289 2.7363 -0.04645
290 2.7624 -0.06646
291 2.7970 -0.06984
292 2.7977 -0.06972
293 2.7992 -0.06945
294 2.7998 -0.06933
295 2.8234 -0.06217
296 2.8839 -0.03530
297 2.8853 -0.03472
298 2.8912 -0.03226
299 2.8937 -0.03124
300 2.9363 -0.01689
301 2.9365 -0.01683
302 2.9369 -0.01674
303 2.9371 -0.01669
304 3.0110 -0.00430
305 3.0116 -0.00424
306 3.0310 -0.00281
307 3.0312 -0.00280
308 3.1008 -0.00053
309 3.1012 -0.00053
310 3.1225 -0.00030
311 3.1240 -0.00029
312 3.1311 -0.00024
313 3.1435 -0.00017
314 3.1879 -0.00005
315 3.1911 -0.00004
316 3.2580 -0.00000
317 3.2613 -0.00000
318 3.2667 -0.00000
319 3.2689 -0.00000
320 3.3556 -0.00000
321 3.4748 -0.00000
322 3.4862 -0.00000
323 3.9669 -0.00000
324 3.9671 -0.00000
325 3.9847 -0.00000
326 3.9856 -0.00000
327 4.8852 -0.00000
328 4.8856 -0.00000
329 4.8866 -0.00000
330 4.8869 -0.00000
331 4.9205 -0.00000
332 4.9212 -0.00000
333 4.9218 -0.00000
334 4.9225 -0.00000
335 5.0552 -0.00000
336 5.0556 -0.00000
--------------------------------------------------------------------------------------------------------
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
pseudopotential strength for first ion, spin component: 1
-5.011 -0.000 -0.001 0.000 0.000 -5.491 -0.000 -0.001
-0.000 -4.956 0.000 0.002 0.000 -0.000 -5.438 0.000
-0.001 0.000 -4.894 -0.000 -0.000 -0.001 0.000 -5.379
0.000 0.002 -0.000 -4.956 -0.000 0.000 0.002 -0.000
0.000 0.000 -0.000 -0.000 -5.020 0.000 0.000 -0.000
-5.491 -0.000 -0.001 0.000 0.000 -5.917 -0.000 -0.001
-0.000 -5.438 0.000 0.002 0.000 -0.000 -5.867 0.000
-0.001 0.000 -5.379 -0.000 -0.000 -0.001 0.000 -5.810
0.000 0.002 -0.000 -5.438 -0.000 0.000 0.002 -0.000
0.000 0.000 -0.000 -0.000 -5.500 0.000 0.000 -0.000
-0.000 0.000 -0.013 0.000 -0.000 -0.000 0.000 -0.012
-0.001 0.000 -0.022 0.000 -0.000 -0.000 0.000 -0.021
-0.000 -0.010 -0.000 -0.000 -0.000 -0.000 -0.010 -0.000
-0.000 0.000 -0.011 -0.000 0.000 -0.000 0.000 -0.010
0.000 -0.000 0.000 -0.010 -0.000 0.000 -0.000 0.000
-0.000 -0.010 -0.000 -0.000 -0.000 -0.000 -0.009 -0.000
-0.000 0.000 -0.010 -0.000 0.000 -0.000 0.000 -0.010
0.000 -0.000 0.000 -0.010 -0.000 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
2.510 -0.001 0.006 0.000 0.001 -1.117 0.000 -0.003 -0.000 -0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000
-0.001 1.963 -0.000 0.013 0.000 0.000 -0.699 0.000 -0.007 -0.000 -0.001 -0.000 -0.262 0.000 -0.000 0.011
0.006 -0.000 2.944 -0.001 -0.000 -0.003 0.000 -1.251 0.000 0.000 0.282 -0.002 -0.001 -0.133 0.001 0.000
0.000 0.013 -0.001 1.961 0.001 -0.000 -0.007 0.000 -0.697 -0.000 0.001 0.000 -0.001 -0.000 -0.262 -0.000
0.001 0.000 -0.000 0.001 1.685 -0.000 -0.000 0.000 -0.000 -0.617 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-1.117 0.000 -0.003 -0.000 -0.000 1.253 -0.000 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.000
0.000 -0.699 0.000 -0.007 -0.000 -0.000 0.961 -0.000 0.004 0.000 0.000 0.000 0.300 -0.000 0.000 -0.031
-0.003 0.000 -1.251 0.000 0.000 0.001 -0.000 1.232 -0.000 -0.000 -0.343 0.021 0.000 0.219 -0.000 -0.000
-0.000 -0.007 0.000 -0.697 -0.000 0.000 0.004 -0.000 0.961 0.000 -0.000 -0.000 0.000 0.000 0.300 0.000
-0.000 -0.000 0.000 -0.000 -0.617 0.000 0.000 -0.000 0.000 1.115 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.002 -0.001 0.282 0.001 -0.000 -0.001 0.000 -0.343 -0.000 -0.000 2.058 -0.205 -0.000 0.262 0.000 0.000
-0.000 -0.000 -0.002 0.000 -0.000 -0.000 0.000 0.021 -0.000 0.000 -0.205 0.027 0.000 -0.040 0.000 -0.000
-0.001 -0.262 -0.001 -0.001 -0.000 0.001 0.300 0.000 0.000 0.000 -0.000 0.000 0.258 0.000 0.000 -0.022
-0.001 0.000 -0.133 -0.000 0.000 0.000 -0.000 0.219 0.000 -0.000 0.262 -0.040 0.000 0.169 -0.000 -0.000
0.001 -0.000 0.001 -0.262 -0.000 -0.000 0.000 -0.000 0.300 0.000 0.000 0.000 0.000 -0.000 0.258 -0.000
0.000 0.011 0.000 -0.000 -0.000 -0.000 -0.031 -0.000 0.000 -0.000 0.000 -0.000 -0.022 -0.000 -0.000 0.002
-0.000 0.000 -0.009 -0.000 -0.000 0.000 0.000 -0.019 -0.000 0.000 -0.041 0.005 0.000 -0.018 -0.000 -0.000
-0.000 -0.000 -0.000 0.011 -0.000 0.000 0.000 0.000 -0.031 -0.000 -0.000 0.000 -0.000 0.000 -0.022 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1268.62718 1268.62718 1268.62718
Ewald 208329.65585208128.47713************ -205.51760 -143.40490 164.11823
Hartree221200.09143221153.77373************ -25.14473 -24.26609 25.64221
E(xc) -2799.32854 -2800.47081 -2801.10934 -1.02897 -0.70309 0.78917
Local ************************441120.34707 170.26363 127.57966 -140.54863
n-local -547.45567 -543.25911 -552.77755 9.60992 0.49592 -0.74489
augment 8442.05214 8442.23593 8385.88616 -2.49795 3.32207 -4.20635
Kinetic 5531.40263 5561.68361 5478.29373 46.64812 34.12198 -41.27407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.0339122 5.8962687 -52.6764447 -7.6675834 -2.8544523 3.7756752
in kB 13.1085638 7.7030388 -68.8178769 -10.0171303 -3.7291307 4.9326402
external PRESSURE = -16.0020914 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1226.38
direct lattice vectors reciprocal lattice vectors
7.302120000 0.000000000 0.000000000 0.136946531 0.000000000 0.000000000
0.000000000 7.302120000 0.000000000 0.000000000 0.136946531 0.000000000
0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261
length of vectors
7.302120000 7.302120000 23.000000000 0.136946531 0.136946531 0.043478261
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.374E+00 -.422E+00 0.340E+04 -.371E+00 0.391E+00 -.340E+04 -.639E-03 0.370E-03 -.193E+01 -.176E-02 0.303E-01 0.276E-01
0.228E+00 -.159E+01 -.249E+04 -.736E-01 0.145E+01 0.250E+04 -.166E+00 0.145E+00 -.903E+00 -.277E-02 0.141E-01 -.311E-02
0.461E-02 -.265E-01 0.104E+04 -.143E-01 0.193E-01 -.104E+04 0.799E-03 -.760E-03 0.236E-01 0.119E-01 0.578E-02 0.521E-01
-.379E-01 -.248E-01 -.167E+03 0.245E-01 0.294E-01 0.167E+03 -.250E-02 -.576E-02 -.665E-01 0.498E-02 0.508E-02 0.200E-01
-.501E-01 0.719E-01 -.137E+04 0.755E-01 -.104E+00 0.137E+04 0.212E-02 0.136E-01 0.193E+00 -.117E-01 0.200E-01 0.106E-01
0.148E+00 0.358E-01 0.224E+04 -.136E+00 -.515E-01 -.224E+04 -.520E-02 0.201E-02 -.317E+00 -.108E-01 0.162E-01 0.626E-01
0.419E+00 0.620E+00 0.340E+04 -.407E+00 -.601E+00 -.340E+04 0.263E-03 -.142E-02 -.193E+01 -.105E-01 -.170E-01 0.347E-01
-.632E-02 -.209E+01 -.250E+04 0.167E+00 0.191E+01 0.250E+04 -.179E+00 0.208E+00 -.947E+00 0.153E-01 -.183E-01 0.144E-02
-.142E-02 0.226E-01 0.104E+04 -.139E-01 -.246E-01 -.104E+04 0.544E-02 0.283E-03 0.193E-01 0.144E-01 0.170E-02 0.425E-01
-.586E-01 -.136E-02 -.167E+03 0.329E-01 0.102E-01 0.167E+03 -.260E-02 -.186E-02 -.630E-01 0.197E-01 -.430E-02 0.949E-02
-.129E+00 -.151E+00 -.137E+04 0.149E+00 0.153E+00 0.137E+04 -.114E-01 0.144E-02 0.191E+00 0.167E-02 -.167E-01 0.150E-01
0.137E+00 0.118E+00 0.224E+04 -.154E+00 -.992E-01 -.224E+04 -.216E-02 0.326E-02 -.318E+00 0.170E-01 -.199E-01 0.818E-01
0.476E+00 -.196E+00 0.340E+04 -.463E+00 0.210E+00 -.339E+04 0.324E-02 -.130E-02 -.193E+01 -.159E-01 -.133E-01 0.342E-01
0.161E+01 0.633E+00 -.249E+04 -.139E+01 -.746E+00 0.250E+04 -.232E+00 0.130E+00 -.962E+00 0.120E-01 0.413E-02 0.113E-02
-.804E-03 0.150E-02 0.104E+04 -.138E-01 0.525E-02 -.104E+04 0.330E-02 0.222E-02 0.198E-01 0.161E-01 -.747E-02 0.514E-01
-.345E-01 0.477E-01 -.167E+03 0.145E-01 -.392E-01 0.167E+03 -.192E-02 -.470E-02 -.681E-01 0.122E-01 -.757E-03 0.995E-02
-.221E+00 0.814E-01 -.137E+04 0.222E+00 -.814E-01 0.137E+04 -.240E-02 -.597E-03 0.188E+00 0.504E-03 -.332E-02 0.127E-02
0.143E+00 -.154E+00 0.224E+04 -.148E+00 0.151E+00 -.224E+04 -.343E-02 0.176E-02 -.317E+00 0.655E-02 0.367E-02 0.857E-01
0.225E+00 -.501E+00 0.340E+04 -.215E+00 0.481E+00 -.339E+04 0.424E-02 0.388E-02 -.193E+01 -.141E-01 0.152E-01 0.258E-01
0.159E+01 -.196E+01 -.249E+04 -.140E+01 0.185E+01 0.250E+04 -.210E+00 0.138E+00 -.906E+00 0.147E-01 -.261E-02 -.117E-02
0.209E-01 -.185E-01 0.104E+04 -.121E-01 0.219E-01 -.104E+04 0.183E-02 -.193E-02 0.182E-01 -.102E-01 -.429E-02 0.597E-01
0.181E-01 -.396E-01 -.167E+03 -.213E-01 0.389E-01 0.167E+03 0.315E-02 -.900E-02 -.572E-01 -.718E-02 0.834E-02 0.236E-01
-.232E-01 -.297E-01 -.137E+04 0.160E-01 -.405E-02 0.137E+04 -.399E-02 0.616E-02 0.190E+00 0.111E-01 0.656E-02 0.117E-01
-.832E-01 0.222E-01 0.224E+04 0.869E-01 -.528E-01 -.224E+04 -.104E-02 0.185E-02 -.318E+00 -.440E-02 0.304E-01 0.671E-01
0.218E+00 0.736E+00 0.340E+04 -.226E+00 -.741E+00 -.339E+04 0.494E-02 -.100E-02 -.194E+01 0.272E-02 0.627E-02 0.363E-01
0.226E+01 -.105E+01 -.250E+04 -.206E+01 0.907E+00 0.250E+04 -.208E+00 0.158E+00 -.923E+00 -.411E-02 -.223E-02 -.500E-02
0.144E-01 0.312E-02 0.104E+04 -.110E-01 -.256E-01 -.104E+04 0.153E-02 0.134E-02 0.129E-01 -.426E-02 0.204E-01 0.478E-01
0.427E-01 0.101E-01 -.167E+03 -.360E-01 -.561E-02 0.167E+03 -.145E-02 -.443E-02 -.623E-01 -.125E-01 0.180E-02 0.147E-01
-.935E-01 -.224E+00 -.137E+04 0.861E-01 0.210E+00 0.137E+04 -.365E-02 0.595E-03 0.182E+00 0.429E-02 0.333E-02 0.138E-01
-.993E-01 0.103E+00 0.224E+04 0.982E-01 -.104E+00 -.224E+04 -.433E-02 0.140E-02 -.317E+00 0.197E-02 0.950E-04 0.680E-01
0.237E+00 -.235E+00 0.340E+04 -.263E+00 0.260E+00 -.339E+04 0.356E-02 -.408E-02 -.194E+01 0.232E-01 -.214E-01 0.433E-01
0.166E+01 0.233E+00 -.249E+04 -.151E+01 -.325E+00 0.250E+04 -.188E+00 0.116E+00 -.900E+00 0.160E-01 0.477E-02 -.447E-03
0.101E-01 0.118E-01 0.104E+04 -.136E-01 0.374E-02 -.104E+04 -.135E-03 -.666E-03 0.148E-01 0.412E-02 -.161E-01 0.493E-01
0.289E-01 0.525E-01 -.167E+03 -.277E-01 -.330E-01 0.167E+03 -.103E-02 -.316E-02 -.638E-01 -.827E-02 -.102E-01 0.188E-01
0.269E-01 0.252E+00 -.137E+04 -.399E-01 -.237E+00 0.137E+04 0.681E-02 0.388E-02 0.185E+00 0.188E-01 -.988E-02 0.643E-02
-.920E-01 -.127E+00 0.224E+04 0.937E-01 0.157E+00 -.224E+04 -.555E-02 0.340E-02 -.316E+00 -.177E-02 -.305E-01 0.809E-01
-.602E+00 -.438E+00 0.340E+04 0.585E+00 0.426E+00 -.340E+04 0.422E-03 0.262E-02 -.193E+01 0.159E-01 0.986E-02 0.180E-01
0.140E+01 -.841E+00 -.249E+04 -.123E+01 0.724E+00 0.250E+04 -.180E+00 0.149E+00 -.910E+00 -.119E-01 -.605E-02 -.141E-02
-.238E-01 -.228E-01 0.104E+04 0.264E-01 0.219E-01 -.104E+04 0.256E-02 0.258E-02 0.185E-01 -.163E-02 -.259E-02 0.595E-01
-.103E-01 -.108E-01 -.167E+03 -.353E-02 0.209E-01 0.166E+03 0.159E-02 -.112E-01 -.599E-01 0.223E-02 0.807E-03 0.315E-01
0.779E-01 -.545E-01 -.137E+04 -.599E-01 0.395E-01 0.137E+04 0.119E-02 0.101E-01 0.181E+00 0.604E-03 0.547E-02 0.336E-01
-.668E-01 0.279E-01 0.224E+04 0.495E-01 -.471E-01 -.224E+04 -.281E-02 -.230E-03 -.320E+00 0.152E-01 0.199E-01 0.480E-01
-.640E+00 0.629E+00 0.340E+04 0.633E+00 -.647E+00 -.340E+04 -.965E-03 -.125E-02 -.194E+01 0.778E-02 0.203E-01 0.281E-01
0.850E+00 -.117E+01 -.249E+04 -.711E+00 0.106E+01 0.250E+04 -.154E+00 0.150E+00 -.899E+00 -.111E-01 -.171E-01 0.804E-03
-.107E-01 0.121E-01 0.104E+04 0.249E-01 -.261E-01 -.104E+04 0.121E-03 -.154E-02 0.146E-01 -.102E-01 0.161E-01 0.445E-01
-.788E-02 0.845E-02 -.167E+03 0.276E-02 0.272E-02 0.167E+03 0.302E-02 -.381E-02 -.645E-01 -.722E-02 -.535E-02 0.200E-01
0.222E+00 -.913E-01 -.137E+04 -.203E+00 0.981E-01 0.137E+04 0.810E-02 0.961E-02 0.184E+00 -.595E-02 -.889E-02 0.228E-01
-.382E-01 0.108E+00 0.224E+04 0.554E-01 -.924E-01 -.224E+04 -.142E-02 0.496E-02 -.318E+00 -.190E-01 -.172E-01 0.538E-01
-.715E+00 -.189E+00 0.340E+04 0.726E+00 0.222E+00 -.339E+04 -.259E-02 -.312E-02 -.194E+01 -.726E-02 -.301E-01 0.338E-01
-.559E-01 -.112E+01 -.249E+04 0.222E+00 0.924E+00 0.250E+04 -.155E+00 0.185E+00 -.943E+00 -.279E-01 0.230E-01 0.207E-02
-.550E-02 0.105E-01 0.104E+04 0.274E-01 0.421E-02 -.104E+04 0.356E-02 -.707E-03 0.170E-01 -.202E-01 -.135E-01 0.435E-01
-.196E-01 0.273E-01 -.167E+03 0.129E-01 -.233E-01 0.166E+03 0.214E-02 -.523E-02 -.629E-01 -.386E-02 0.453E-02 0.239E-01
0.197E+00 0.163E+00 -.137E+04 -.152E+00 -.169E+00 0.137E+04 0.135E-01 0.143E-01 0.183E+00 -.194E-01 0.348E-02 0.172E-01
-.522E-01 -.138E+00 0.224E+04 0.542E-01 0.140E+00 -.224E+04 -.233E-03 0.268E-02 -.319E+00 -.478E-02 -.269E-02 0.666E-01
0.209E+02 -.265E+02 -.223E+04 -.432E+02 0.508E+02 0.223E+04 0.214E+02 -.235E+02 -.430E+01 -.822E-03 0.414E-02 -.165E-01
0.212E+02 -.293E+02 -.223E+04 -.440E+02 0.548E+02 0.223E+04 0.218E+02 -.245E+02 -.495E+01 0.348E-02 -.549E-02 -.202E-01
0.320E+02 -.145E+02 -.223E+04 -.614E+02 0.311E+02 0.223E+04 0.281E+02 -.160E+02 -.480E+01 0.277E-02 0.128E-02 -.413E-02
0.279E+02 -.242E+02 -.223E+04 -.548E+02 0.452E+02 0.223E+04 0.257E+02 -.203E+02 -.479E+01 0.499E-02 -.133E-02 -.269E-01
0.297E+02 -.221E+02 -.223E+04 -.574E+02 0.424E+02 0.223E+04 0.263E+02 -.195E+02 -.503E+01 -.480E-03 -.127E-02 -.225E-01
0.292E+02 -.153E+02 -.222E+04 -.579E+02 0.305E+02 0.223E+04 0.272E+02 -.147E+02 -.433E+01 0.543E-02 0.236E-02 -.286E-01
0.276E+02 -.201E+02 -.223E+04 -.541E+02 0.399E+02 0.223E+04 0.254E+02 -.191E+02 -.446E+01 -.395E-02 -.210E-02 -.319E-01
0.229E+02 -.245E+02 -.223E+04 -.464E+02 0.478E+02 0.223E+04 0.225E+02 -.225E+02 -.434E+01 -.292E-02 -.501E-02 -.110E-01
0.177E+02 -.276E+02 -.223E+04 -.393E+02 0.523E+02 0.223E+04 0.207E+02 -.238E+02 -.429E+01 -.823E-02 0.679E-02 -.178E-01
-.417E+02 0.430E+02 -.397E+03 0.483E+02 -.499E+02 0.400E+03 -.562E+01 0.600E+01 -.301E+01 0.520E-03 0.819E-03 -.265E-02
-.417E+02 0.430E+02 -.396E+03 0.483E+02 -.500E+02 0.400E+03 -.563E+01 0.602E+01 -.302E+01 0.219E-03 -.191E-03 -.346E-02
-.467E+02 0.344E+02 -.397E+03 0.551E+02 -.393E+02 0.400E+03 -.700E+01 0.426E+01 -.301E+01 0.165E-02 -.396E-03 -.212E-02
-.450E+02 0.382E+02 -.397E+03 0.527E+02 -.439E+02 0.400E+03 -.647E+01 0.506E+01 -.301E+01 0.489E-03 -.975E-04 -.428E-02
-.454E+02 0.371E+02 -.396E+03 0.533E+02 -.426E+02 0.400E+03 -.665E+01 0.480E+01 -.301E+01 -.453E-03 -.491E-03 -.345E-02
-.472E+02 0.309E+02 -.397E+03 0.560E+02 -.352E+02 0.400E+03 -.721E+01 0.375E+01 -.298E+01 -.461E-03 0.796E-03 -.398E-02
-.455E+02 0.378E+02 -.397E+03 0.533E+02 -.435E+02 0.400E+03 -.660E+01 0.488E+01 -.300E+01 -.119E-02 0.614E-03 -.369E-02
-.431E+02 0.419E+02 -.397E+03 0.500E+02 -.484E+02 0.400E+03 -.593E+01 0.571E+01 -.301E+01 0.131E-03 -.128E-02 -.255E-02
-.427E+02 0.428E+02 -.397E+03 0.494E+02 -.496E+02 0.400E+03 -.576E+01 0.591E+01 -.301E+01 -.105E-02 0.599E-03 -.211E-02
0.606E+02 -.280E+01 -.132E+02 -.654E+02 0.349E+01 0.132E+02 0.613E+01 -.250E+00 0.783E-02 -.413E-02 0.306E-03 -.267E-02
-.279E+02 -.539E+02 -.133E+02 0.297E+02 0.585E+02 0.132E+02 -.285E+01 -.543E+01 0.790E-02 0.186E-02 0.363E-02 -.267E-02
-.205E+02 0.356E+02 -.661E+02 0.357E+02 -.620E+02 0.661E+02 -.155E+02 0.268E+02 0.964E-01 0.144E-02 -.239E-02 -.133E-01
-----------------------------------------------------------------------------------------------
-.148E+03 0.115E+03 0.928E+02 0.117E-11 0.284E-12 -.550E-11 0.148E+03 -.115E+03 -.955E+02 -.475E-03 0.116E-02 0.142E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.60851 0.60851 5.86056 0.000750 -0.000449 0.595631
1.82553 1.82553 14.46619 -0.014464 0.023054 1.152335
0.60851 0.60851 9.30281 0.002910 -0.002108 0.037734
1.82553 1.82553 11.02394 -0.010938 0.003971 -0.147822
0.60851 0.60851 12.74506 0.015793 0.001547 0.507749
1.82553 1.82553 7.58169 -0.004746 0.002587 -0.658595
0.60851 3.04255 5.86056 0.001572 0.000910 0.594119
1.82553 4.25957 14.46619 -0.002510 0.009085 1.340070
0.60851 3.04255 9.30281 0.004566 0.000025 0.030839
1.82553 4.25957 11.02394 -0.008625 0.002706 -0.135943
0.60851 3.04255 12.74506 0.009770 -0.012967 0.508197
1.82553 4.25957 7.58169 -0.001771 0.001996 -0.662183
0.60851 5.47659 5.86056 0.001163 -0.000915 0.594808
1.82553 6.69361 14.46619 0.003856 0.021125 1.278293
0.60851 5.47659 9.30281 0.004762 0.001559 0.033434
1.82553 6.69361 11.02394 -0.009781 0.003001 -0.146318
0.60851 5.47659 12.74506 -0.001230 -0.003850 0.501759
1.82553 6.69361 7.58169 -0.001444 0.002410 -0.662125
3.04255 0.60851 5.86056 0.000097 -0.000668 0.594239
4.25957 1.82553 14.46619 -0.010097 0.026057 1.289332
3.04255 0.60851 9.30281 0.000447 -0.002828 0.030471
4.25957 1.82553 11.02394 -0.007258 -0.001320 -0.132988
3.04255 0.60851 12.74506 -0.000080 -0.021027 0.506637
4.25957 1.82553 7.58169 -0.001739 0.001726 -0.660649
3.04255 3.04255 5.86056 -0.000268 0.000064 0.592422
4.25957 4.25957 14.46619 -0.012069 0.012664 1.365135
3.04255 3.04255 9.30281 0.000599 -0.000726 0.025744
4.25957 4.25957 11.02394 -0.007346 0.001907 -0.136300
3.04255 3.04255 12.74506 -0.006718 -0.009840 0.500774
4.25957 4.25957 7.58169 -0.003499 0.000789 -0.658829
3.04255 5.47659 5.86056 0.000302 -0.000179 0.591532
4.25957 6.69361 14.46619 -0.020190 0.029088 1.199361
3.04255 5.47659 9.30281 0.000518 -0.001160 0.028311
4.25957 6.69361 11.02394 -0.008190 0.006282 -0.143037
3.04255 5.47659 12.74506 0.012625 0.009509 0.501181
4.25957 6.69361 7.58169 -0.005672 0.002954 -0.658163
5.47659 0.60851 5.86056 -0.000017 0.000417 0.594140
6.69361 1.82553 14.46619 -0.021133 0.026263 1.212290
5.47659 0.60851 9.30281 0.003548 -0.000921 0.033070
6.69361 1.82553 11.02394 -0.009996 -0.000254 -0.140295
5.47659 0.60851 12.74506 0.019762 0.000560 0.494849
6.69361 1.82553 7.58169 -0.004888 0.000580 -0.662664
5.47659 3.04255 5.86056 0.000037 0.000470 0.591942
6.69361 4.25957 14.46619 -0.025225 0.020717 1.166898
5.47659 3.04255 9.30281 0.004074 0.000615 0.029055
6.69361 4.25957 11.02394 -0.009331 0.002067 -0.143809
5.47659 3.04255 12.74506 0.021088 0.007605 0.499277
6.69361 4.25957 7.58169 -0.003222 0.003743 -0.659190
5.47659 5.47659 5.86056 0.001283 -0.000272 0.593418
6.69361 6.69361 14.46619 -0.016615 0.013062 1.161368
5.47659 5.47659 9.30281 0.005160 0.000599 0.029455
6.69361 6.69361 11.02394 -0.008434 0.003413 -0.142149
5.47659 5.47659 12.74506 0.038584 0.011891 0.506259
6.69361 6.69361 7.58169 -0.003106 0.001555 -0.662930
1.82553 1.82553 16.35619 -0.869989 0.898777 -1.849199
1.82553 4.25957 16.35619 -0.972426 0.996487 -2.109798
1.82553 6.69361 16.35619 -1.309658 0.574499 -2.042417
4.25957 1.82553 16.35619 -1.219405 0.749567 -2.036564
4.25957 4.25957 16.35619 -1.346118 0.745007 -2.152858
4.25957 6.69361 16.35619 -1.559801 0.488617 -1.979539
6.69361 1.82553 16.35619 -1.203758 0.673240 -1.931989
6.69361 4.25957 16.35619 -0.948286 0.826037 -1.857161
6.69361 6.69361 16.35619 -0.961056 0.831663 -1.868545
2.44335 1.16437 16.67668 0.937279 -0.897111 0.379742
2.44335 3.59841 16.67668 0.989501 -0.964390 0.427964
2.60121 6.22762 16.67668 1.371822 -0.710373 0.420299
4.97294 1.26882 16.67668 1.209677 -0.674684 0.414077
4.99505 3.73242 16.67668 1.275702 -0.688168 0.444609
5.06481 6.28080 16.67668 1.540180 -0.556800 0.436121
0.12057 1.28955 16.67668 1.185067 -0.751233 0.384887
0.04320 3.63180 16.67668 0.978343 -0.856691 0.377258
0.02267 6.04520 16.67668 0.993156 -0.882922 0.385391
2.47244 5.02799 22.21592 1.297773 0.436330 -0.005294
3.98604 5.90186 22.21592 -1.033211 -0.899442 -0.004517
3.53857 4.92915 22.21592 -0.267456 0.462500 0.069392
-----------------------------------------------------------------------------------
total drift: 0.001874 -0.003841 -1.323618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4750165925 eV
energy without entropy= -454.4062944437 energy(sigma->0) = -454.45210921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1158127E+01 (-0.1102802E+03)
number of electron 556.0004593 magnetization
augmentation part 275.5120092 magnetization
free energy = -0.455633140338E+03 energy without entropy= -0.455617105476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.2854587E+03 (-0.2754678E+02)
number of electron 556.0004822 magnetization
augmentation part 293.4104527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0754
0.0754
free energy = -0.741091855590E+03 energy without entropy= -0.740924468641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.2021442E+03 (-0.1747115E+02)
number of electron 556.0005422 magnetization
augmentation part 294.3336935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0750
0.0945 0.0555
free energy = -0.538947686867E+03 energy without entropy= -0.538883102855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------