iterations/neb0_image09_iter36_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 16:17:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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
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
POTCAR: PAW_PBE F 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-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
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.659 0.518- 76 1.62 43 1.69 80 1.70 74 1.72 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.62 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.436- 43 1.61 27 2.37 6 2.37 38 2.38
27 0.607 0.542 0.312- 52 1.67 26 2.37 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.590 0.663 0.744- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.336 0.593 0.523- 26 1.61 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.109 0.605 0.781- 63 1.00 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.744- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.109 0.626 0.704- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.533- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.752 0.650- 79 0.98
74 0.444 0.689 0.645- 42 1.68 11 1.72
75 0.787 0.680 0.721- 42 1.60
76 0.265 0.682 0.393- 11 1.62
77 0.544 0.680 0.882- 42 1.60
78 0.140 0.663 0.586- 11 1.77
79 0.436 0.791 0.661- 73 0.98
80 0.553 0.658 0.454- 11 1.70
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849551750 0.308006060 0.062492150
0.850200360 0.385331630 0.444314550
0.099508840 0.307675220 0.192486760
0.099604570 0.383631140 0.317691790
0.859985280 0.542878250 0.439744820
0.103597200 0.537815400 0.304962170
0.847437460 0.459087170 0.066594810
0.845911670 0.230034380 0.442231100
0.099387190 0.458698510 0.192346770
0.095661250 0.229238460 0.313627300
0.350328390 0.659224820 0.518000020
0.850160790 0.308268510 0.565123490
0.849428700 0.384713150 0.938957330
0.099834500 0.309631280 0.694723270
0.100582210 0.388273450 0.813176560
0.852498850 0.537558660 0.951016300
0.103722080 0.543017840 0.820767620
0.851224950 0.464434830 0.560046540
0.845955880 0.229322230 0.942554520
0.101284330 0.466625820 0.690277040
0.096152340 0.230526900 0.814912010
0.349612850 0.308018330 0.062603130
0.350156850 0.384966390 0.443427250
0.599643080 0.308232210 0.192450840
0.600724820 0.384131520 0.318138110
0.351753680 0.541261020 0.435606870
0.607026020 0.542007010 0.311981900
0.354035800 0.458947630 0.069009220
0.345506180 0.229686430 0.442087510
0.602525160 0.461190420 0.199483880
0.595788260 0.229785740 0.313868200
0.349098310 0.307939780 0.564788580
0.351234300 0.384908240 0.939742440
0.599470800 0.308763430 0.693557780
0.600209290 0.386888810 0.812151440
0.354046430 0.537139480 0.953526480
0.601004040 0.541619360 0.818789390
0.351627750 0.463963450 0.560333690
0.346197370 0.229318510 0.942687340
0.601536620 0.465010060 0.690776560
0.595995250 0.230028360 0.814598990
0.590214640 0.662817840 0.743862720
0.335590670 0.592552740 0.523022710
0.113128750 0.589486520 0.208412740
0.334858810 0.178111010 0.540298220
0.084563610 0.177496050 0.215911910
0.363864090 0.589484440 0.046737280
0.109302140 0.604504700 0.781013950
0.334858350 0.177820670 0.041059490
0.084976820 0.180005190 0.713821560
0.874289700 0.591040170 0.539978390
0.616718490 0.591477030 0.209900710
0.834602930 0.178575650 0.540737890
0.585035450 0.178133820 0.215883300
0.861499190 0.590125260 0.043782340
0.596124730 0.597095470 0.743633690
0.834870030 0.177816950 0.040895200
0.584750430 0.179236930 0.714266770
0.012959660 0.594382240 0.148998540
0.933743680 0.175337790 0.600977700
0.183568310 0.173940310 0.155799020
0.263541330 0.594153980 0.106875540
0.108662420 0.626208610 0.704104910
0.933873250 0.174135220 0.100990260
0.184548900 0.176107050 0.654122870
0.951953510 0.621968890 0.533296310
0.515120260 0.595612550 0.151265040
0.433863910 0.174730920 0.600556710
0.684004460 0.174486580 0.155757910
0.762998170 0.594524280 0.105611180
0.433854120 0.174303530 0.101204290
0.684094050 0.175674160 0.654260890
0.440504920 0.752366410 0.650037900
0.444476770 0.688723730 0.644792430
0.787319370 0.680462810 0.720528190
0.264881300 0.682094120 0.392653250
0.543696490 0.679719070 0.882007810
0.140458990 0.662663780 0.586410840
0.436234500 0.790834620 0.660777260
0.553224060 0.658423290 0.454347120
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
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 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= -0.134E-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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84955175 0.30800606 0.06249215
0.85020036 0.38533163 0.44431455
0.09950884 0.30767522 0.19248676
0.09960457 0.38363114 0.31769179
0.85998528 0.54287825 0.43974482
0.10359720 0.53781540 0.30496217
0.84743746 0.45908717 0.06659481
0.84591167 0.23003438 0.44223110
0.09938719 0.45869851 0.19234677
0.09566125 0.22923846 0.31362730
0.35032839 0.65922482 0.51800002
0.85016079 0.30826851 0.56512349
0.84942870 0.38471315 0.93895733
0.09983450 0.30963128 0.69472327
0.10058221 0.38827345 0.81317656
0.85249885 0.53755866 0.95101630
0.10372208 0.54301784 0.82076762
0.85122495 0.46443483 0.56004654
0.84595588 0.22932223 0.94255452
0.10128433 0.46662582 0.69027704
0.09615234 0.23052690 0.81491201
0.34961285 0.30801833 0.06260313
0.35015685 0.38496639 0.44342725
0.59964308 0.30823221 0.19245084
0.60072482 0.38413152 0.31813811
0.35175368 0.54126102 0.43560687
0.60702602 0.54200701 0.31198190
0.35403580 0.45894763 0.06900922
0.34550618 0.22968643 0.44208751
0.60252516 0.46119042 0.19948388
0.59578826 0.22978574 0.31386820
0.34909831 0.30793978 0.56478858
0.35123430 0.38490824 0.93974244
0.59947080 0.30876343 0.69355778
0.60020929 0.38688881 0.81215144
0.35404643 0.53713948 0.95352648
0.60100404 0.54161936 0.81878939
0.35162775 0.46396345 0.56033369
0.34619737 0.22931851 0.94268734
0.60153662 0.46501006 0.69077656
0.59599525 0.23002836 0.81459899
0.59021464 0.66281784 0.74386272
0.33559067 0.59255274 0.52302271
0.11312875 0.58948652 0.20841274
0.33485881 0.17811101 0.54029822
0.08456361 0.17749605 0.21591191
0.36386409 0.58948444 0.04673728
0.10930214 0.60450470 0.78101395
0.33485835 0.17782067 0.04105949
0.08497682 0.18000519 0.71382156
0.87428970 0.59104017 0.53997839
0.61671849 0.59147703 0.20990071
0.83460293 0.17857565 0.54073789
0.58503545 0.17813382 0.21588330
0.86149919 0.59012526 0.04378234
0.59612473 0.59709547 0.74363369
0.83487003 0.17781695 0.04089520
0.58475043 0.17923693 0.71426677
0.01295966 0.59438224 0.14899854
0.93374368 0.17533779 0.60097770
0.18356831 0.17394031 0.15579902
0.26354133 0.59415398 0.10687554
0.10866242 0.62620861 0.70410491
0.93387325 0.17413522 0.10099026
0.18454890 0.17610705 0.65412287
0.95195351 0.62196889 0.53329631
0.51512026 0.59561255 0.15126504
0.43386391 0.17473092 0.60055671
0.68400446 0.17448658 0.15575791
0.76299817 0.59452428 0.10561118
0.43385412 0.17430353 0.10120429
0.68409405 0.17567416 0.65426089
0.44050492 0.75236641 0.65003790
0.44447677 0.68872373 0.64479243
0.78731937 0.68046281 0.72052819
0.26488130 0.68209412 0.39265325
0.54369649 0.67971907 0.88200781
0.14045899 0.66266378 0.58641084
0.43623450 0.79083462 0.66077726
0.55322406 0.65842329 0.45434712
position of ions in cartesian coordinates (Angst):
6.51020002 7.80062308 0.67724368
6.51517038 9.75898593 4.81515230
0.76254619 7.79224416 2.08602906
0.76327978 9.71591898 3.44290853
6.59015320 13.74904314 4.76562895
0.79387570 13.62082038 3.30495433
6.49399800 11.62693348 0.72170527
6.48230572 5.82589671 4.79257341
0.76161398 11.61709020 2.08451196
0.73306172 5.80573909 3.39886059
2.68460149 16.69565964 5.61370090
6.51486715 7.80726994 6.12439019
6.50925707 9.74332218 10.17572471
0.76504176 7.84178372 7.52889671
0.77077153 9.83349105 8.81260581
6.53278394 13.61431813 10.30641091
0.79483267 13.75257842 8.89487210
6.52302191 11.76236939 6.06936997
6.48264450 5.80786066 10.21470840
0.77615195 11.81785884 7.48071175
0.73682500 5.83837037 8.83141333
2.67911823 7.80093383 0.67844640
2.68328696 9.74973579 4.80553640
4.59512489 7.80635060 2.08563979
4.60341437 9.72859170 3.44774541
2.69552363 13.70808484 4.72078491
4.65170109 13.72697794 3.38102897
2.71301174 11.62339947 0.74787086
2.64764841 5.81708446 4.79101729
4.61721055 11.68020082 2.16185867
4.56558502 5.81959961 3.40147129
2.67517526 7.79894446 6.12076069
2.69154356 9.74826307 10.18423316
4.59380469 7.81980438 7.51626599
4.59946381 9.79842338 8.80149631
2.71309320 13.60370190 10.33361438
4.60555406 13.71716024 8.87343350
2.69455861 11.75043113 6.07248189
2.65294507 5.80776645 10.21614780
4.60963527 11.77693778 7.48612518
4.56717120 5.82574425 8.82802105
4.52287381 16.78665718 8.06143370
2.57166486 15.00710920 5.66813309
0.86691692 14.92945350 2.25862305
2.56605655 4.51087506 5.85535229
0.64801940 4.49530046 2.33989351
2.78832691 14.92940082 0.50650406
0.83759323 15.30980693 8.46405124
2.56605302 4.50352185 0.44497237
0.65118587 4.55884744 7.73586984
6.69976940 14.96880155 5.85188621
4.72597546 14.97986556 2.27474857
6.39564571 4.52264263 5.86011711
4.48318516 4.51145275 2.33958345
6.60175444 14.94563036 0.47448060
4.56816342 15.12215929 8.05895164
6.39769253 4.50342764 0.44319192
4.48100102 4.53939034 7.74069470
0.09931117 15.05344349 1.61473592
7.15537119 4.44063994 6.51295159
1.40670232 4.40524708 1.68843449
2.01954357 15.04766253 1.15823801
0.83269099 15.85948450 7.63056798
7.15636410 4.41018341 1.09445771
1.41421668 4.46012237 7.08889961
7.29491494 15.75210850 5.77947077
3.94741806 15.08460256 1.63929857
3.32474253 4.42527023 6.50838921
5.24159458 4.41908202 1.68798897
5.84693128 15.05704082 1.14453582
3.32466751 4.41444606 1.09677720
5.24228111 4.44915891 7.09039537
3.37563325 19.05458217 7.04462973
3.40606994 17.44275493 6.98778321
6.03330706 17.23353722 7.80855133
2.02981189 17.27485210 4.25528536
4.16640057 17.21470111 9.55854796
1.07635129 16.78275543 6.35508674
3.34290860 20.02883575 7.16101497
4.23941129 16.67535993 4.92387787
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097695E+04 (-0.1161212E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38339.75163993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31603801
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00076498
eigenvalues EBANDS = -539.47216020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.69534939 eV
energy without entropy = 2097.69458440 energy(sigma->0) = 2097.69509439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240335E+04 (-0.2150644E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38339.75163993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31603801
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01524269
eigenvalues EBANDS = -2779.82144024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63945294 eV
energy without entropy = -142.65469563 energy(sigma->0) = -142.64453384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3238425E+03 (-0.3205135E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38339.75163993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31603801
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01477886
eigenvalues EBANDS = -3103.63395368
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.48198794 eV
energy without entropy = -466.46720907 energy(sigma->0) = -466.47706165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1277560E+02 (-0.1272658E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38339.75163993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31603801
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01611904
eigenvalues EBANDS = -3116.40821473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.25758916 eV
energy without entropy = -479.24147012 energy(sigma->0) = -479.25221615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4592271E+00 (-0.4589909E+00)
number of electron 325.9999815 magnetization
augmentation part 12.2115935 magnetization
Broyden mixing:
rms(total) = 0.42772E+01 rms(broyden)= 0.42739E+01
rms(prec ) = 0.44607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38339.75163993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31603801
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01615580
eigenvalues EBANDS = -3116.86740507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.71681626 eV
energy without entropy = -479.70066046 energy(sigma->0) = -479.71143100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3256554E+02 (-0.1429728E+02)
number of electron 325.9999848 magnetization
augmentation part 9.4503506 magnetization
Broyden mixing:
rms(total) = 0.27124E+01 rms(broyden)= 0.27105E+01
rms(prec ) = 0.27728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38745.45835393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56603658
PAW double counting = 19914.53495581 -19245.56762469
entropy T*S EENTRO = 0.00964867
eigenvalues EBANDS = -2698.63281005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15127978 eV
energy without entropy = -447.16092845 energy(sigma->0) = -447.15449600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1871394E+01 (-0.7373666E+01)
number of electron 325.9999858 magnetization
augmentation part 9.1135837 magnetization
Broyden mixing:
rms(total) = 0.13652E+01 rms(broyden)= 0.13634E+01
rms(prec ) = 0.14321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
1.1995 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38800.41180269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58342643
PAW double counting = 26920.13371454 -26251.20244591
entropy T*S EENTRO = -0.01442230
eigenvalues EBANDS = -2649.50801164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.02267372 eV
energy without entropy = -449.00825142 energy(sigma->0) = -449.01786628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2740097E+01 (-0.8057021E+00)
number of electron 325.9999853 magnetization
augmentation part 9.0791520 magnetization
Broyden mixing:
rms(total) = 0.88226E+00 rms(broyden)= 0.88040E+00
rms(prec ) = 0.93920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
1.4436 1.1678 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38808.85909254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.15785233
PAW double counting = 30873.22613752 -30203.89208343
entropy T*S EENTRO = -0.02118954
eigenvalues EBANDS = -2641.29106882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28257662 eV
energy without entropy = -446.26138709 energy(sigma->0) = -446.27551345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5669621E+00 (-0.1620760E+01)
number of electron 325.9999854 magnetization
augmentation part 9.4185915 magnetization
Broyden mixing:
rms(total) = 0.49823E+00 rms(broyden)= 0.49507E+00
rms(prec ) = 0.57658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.1956 0.9665 0.9665 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38827.68824788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.77467618
PAW double counting = 33174.85955053 -32505.39090153
entropy T*S EENTRO = -0.00671712
eigenvalues EBANDS = -2624.79476676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84953873 eV
energy without entropy = -446.84282162 energy(sigma->0) = -446.84729970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.8731037E+00 (-0.6824164E-01)
number of electron 325.9999851 magnetization
augmentation part 9.2127160 magnetization
Broyden mixing:
rms(total) = 0.29439E+00 rms(broyden)= 0.29201E+00
rms(prec ) = 0.32257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
2.2679 1.0717 1.0717 0.8664 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.10205754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60384078
PAW double counting = 35019.50748593 -34350.29480700
entropy T*S EENTRO = -0.05537730
eigenvalues EBANDS = -2599.03238778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97643506 eV
energy without entropy = -445.92105776 energy(sigma->0) = -445.95797596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8803945E-01 (-0.1888942E+00)
number of electron 325.9999856 magnetization
augmentation part 9.3209554 magnetization
Broyden mixing:
rms(total) = 0.37322E+00 rms(broyden)= 0.37106E+00
rms(prec ) = 0.43684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.2897 1.5226 0.9501 0.9501 0.5401 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38860.05302038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04321042
PAW double counting = 35079.63529795 -34410.36984291
entropy T*S EENTRO = -0.00354455
eigenvalues EBANDS = -2594.71344289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06447451 eV
energy without entropy = -446.06092996 energy(sigma->0) = -446.06329299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4494913E-01 (-0.2160121E+00)
number of electron 325.9999852 magnetization
augmentation part 9.1257072 magnetization
Broyden mixing:
rms(total) = 0.34944E+00 rms(broyden)= 0.34634E+00
rms(prec ) = 0.39508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.3254 2.3254 0.9491 0.9491 0.9407 0.5047 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38858.60230371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21826336
PAW double counting = 35055.98225735 -34386.67262205
entropy T*S EENTRO = -0.04172706
eigenvalues EBANDS = -2596.30026111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01952538 eV
energy without entropy = -445.97779832 energy(sigma->0) = -446.00561636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.4030344E-01 (-0.2072102E+00)
number of electron 325.9999856 magnetization
augmentation part 9.3375571 magnetization
Broyden mixing:
rms(total) = 0.38991E+00 rms(broyden)= 0.38733E+00
rms(prec ) = 0.45014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.3965 2.3965 0.9579 0.9579 0.9188 0.6387 0.4590 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38856.75879838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96686908
PAW double counting = 34741.34252053 -34071.88200747
entropy T*S EENTRO = -0.00657351
eigenvalues EBANDS = -2598.11870691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05982882 eV
energy without entropy = -446.05325531 energy(sigma->0) = -446.05763765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1119963E+00 (-0.2340331E-01)
number of electron 325.9999854 magnetization
augmentation part 9.2537553 magnetization
Broyden mixing:
rms(total) = 0.66980E-01 rms(broyden)= 0.64793E-01
rms(prec ) = 0.76622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
2.4854 2.4854 1.0555 0.9842 0.9842 0.6501 0.6501 0.4722 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.83977065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06094963
PAW double counting = 34738.21360497 -34068.75040227
entropy T*S EENTRO = -0.07373684
eigenvalues EBANDS = -2598.95534522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94783255 eV
energy without entropy = -445.87409570 energy(sigma->0) = -445.92325360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6502234E-02 (-0.3303201E-02)
number of electron 325.9999853 magnetization
augmentation part 9.2366068 magnetization
Broyden mixing:
rms(total) = 0.26962E-01 rms(broyden)= 0.25514E-01
rms(prec ) = 0.29406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.5875 2.5875 1.1734 0.8901 0.8901 0.7604 0.7604 0.6402 0.4772 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.80956055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08949187
PAW double counting = 34726.85344395 -34057.38157524
entropy T*S EENTRO = -0.07890789
eigenvalues EBANDS = -2599.02409477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95433478 eV
energy without entropy = -445.87542689 energy(sigma->0) = -445.92803215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2412511E-02 (-0.3566842E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2347494 magnetization
Broyden mixing:
rms(total) = 0.17032E-01 rms(broyden)= 0.16960E-01
rms(prec ) = 0.20334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.8081 2.2587 1.7421 0.9788 0.9788 0.8806 0.6753 0.6753 0.6070 0.4654
0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.82359507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12731385
PAW double counting = 34691.71149683 -34022.23089931
entropy T*S EENTRO = -0.07843367
eigenvalues EBANDS = -2599.05949776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95674729 eV
energy without entropy = -445.87831361 energy(sigma->0) = -445.93060273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2198437E-02 (-0.1596862E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2278545 magnetization
Broyden mixing:
rms(total) = 0.27358E-01 rms(broyden)= 0.27324E-01
rms(prec ) = 0.31883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.9481 2.1910 2.1910 0.9493 0.9493 0.7554 0.7554 0.8356 0.6453 0.6453
0.4751 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38856.06252513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17155157
PAW double counting = 34693.89864750 -34024.42520681
entropy T*S EENTRO = -0.07874429
eigenvalues EBANDS = -2598.85953641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95894573 eV
energy without entropy = -445.88020144 energy(sigma->0) = -445.93269763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1942641E-02 (-0.1665146E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2397237 magnetization
Broyden mixing:
rms(total) = 0.19599E-01 rms(broyden)= 0.19343E-01
rms(prec ) = 0.23279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
3.2552 2.3844 2.0224 1.2754 0.9117 0.9117 0.9059 0.7894 0.7894 0.7173
0.7173 0.4727 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.88596381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16672260
PAW double counting = 34676.14968287 -34006.67661660
entropy T*S EENTRO = -0.07882794
eigenvalues EBANDS = -2599.03275334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96088837 eV
energy without entropy = -445.88206043 energy(sigma->0) = -445.93461239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2714102E-02 (-0.1748006E-03)
number of electron 325.9999853 magnetization
augmentation part 9.2300351 magnetization
Broyden mixing:
rms(total) = 0.24182E-01 rms(broyden)= 0.24028E-01
rms(prec ) = 0.27672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
3.2197 2.5029 2.5029 1.3579 1.0449 1.0449 0.8991 0.8991 0.7576 0.7576
0.6526 0.6526 0.4746 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.26319767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15722380
PAW double counting = 34662.76849864 -33993.29363790
entropy T*S EENTRO = -0.07850598
eigenvalues EBANDS = -2599.65085120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96360247 eV
energy without entropy = -445.88509649 energy(sigma->0) = -445.93743381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1587850E-02 (-0.9676096E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2389975 magnetization
Broyden mixing:
rms(total) = 0.74355E-02 rms(broyden)= 0.72203E-02
rms(prec ) = 0.86683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
3.8732 2.5394 2.2940 2.0625 0.9609 0.9609 1.0370 1.0370 0.2912 0.7404
0.7404 0.4742 0.7095 0.7095 0.6413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.13015596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15449595
PAW double counting = 34669.98184943 -34000.50723055
entropy T*S EENTRO = -0.07831398
eigenvalues EBANDS = -2599.78270305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96519032 eV
energy without entropy = -445.88687634 energy(sigma->0) = -445.93908566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1152296E-02 (-0.4014165E-04)
number of electron 325.9999853 magnetization
augmentation part 9.2369548 magnetization
Broyden mixing:
rms(total) = 0.26268E-02 rms(broyden)= 0.26135E-02
rms(prec ) = 0.30200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
4.6019 2.7562 2.3519 1.5901 1.2286 1.2286 0.9813 0.9813 0.7524 0.7524
0.2912 0.4743 0.7437 0.7437 0.7237 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.00418683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15888813
PAW double counting = 34669.57872747 -34000.10333813
entropy T*S EENTRO = -0.07846138
eigenvalues EBANDS = -2599.91483972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96634262 eV
energy without entropy = -445.88788124 energy(sigma->0) = -445.94018882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5449970E-03 (-0.2245990E-04)
number of electron 325.9999854 magnetization
augmentation part 9.2383926 magnetization
Broyden mixing:
rms(total) = 0.10958E-01 rms(broyden)= 0.10930E-01
rms(prec ) = 0.12536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
4.8872 2.8741 2.4285 1.5085 1.2486 1.2486 0.9698 0.9698 0.2912 0.8594
0.8594 0.7677 0.7677 0.4744 0.6997 0.6997 0.6395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38855.04975114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16317795
PAW double counting = 34673.97039544 -34004.49747795
entropy T*S EENTRO = -0.07859357
eigenvalues EBANDS = -2599.87150619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96688761 eV
energy without entropy = -445.88829404 energy(sigma->0) = -445.94068976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1630444E-03 (-0.9538332E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2360110 magnetization
Broyden mixing:
rms(total) = 0.15447E-02 rms(broyden)= 0.14137E-02
rms(prec ) = 0.15793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
5.9215 2.8884 2.2904 1.8089 1.8089 1.1564 1.1564 0.9672 0.9672 0.2912
0.7642 0.7642 0.8847 0.8847 0.4744 0.6913 0.6913 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.94154095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16033735
PAW double counting = 34675.34794076 -34005.87460758
entropy T*S EENTRO = -0.07866495
eigenvalues EBANDS = -2599.97738314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96705066 eV
energy without entropy = -445.88838571 energy(sigma->0) = -445.94082901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2540417E-03 (-0.5998491E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2367253 magnetization
Broyden mixing:
rms(total) = 0.14439E-02 rms(broyden)= 0.14422E-02
rms(prec ) = 0.16794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
6.2996 3.1276 2.2973 2.2973 1.3268 1.3268 1.0999 1.0999 0.9503 0.9503
0.2912 0.7655 0.7655 0.8780 0.8780 0.4744 0.7087 0.7087 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.86367431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15684206
PAW double counting = 34674.50166101 -34005.02762605
entropy T*S EENTRO = -0.07866598
eigenvalues EBANDS = -2600.05270928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96730470 eV
energy without entropy = -445.88863872 energy(sigma->0) = -445.94108271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1328291E-03 (-0.1862586E-05)
number of electron 325.9999853 magnetization
augmentation part 9.2355850 magnetization
Broyden mixing:
rms(total) = 0.27577E-02 rms(broyden)= 0.27395E-02
rms(prec ) = 0.31834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
7.0779 3.0876 2.5184 2.5184 1.1614 1.1614 1.3964 1.3964 0.2912 0.9568
0.9568 0.7639 0.7639 0.8654 0.8654 0.4744 0.8018 0.6896 0.6896 0.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.87015625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15905940
PAW double counting = 34676.27477864 -34006.80146634
entropy T*S EENTRO = -0.07864805
eigenvalues EBANDS = -2600.04787278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96743753 eV
energy without entropy = -445.88878947 energy(sigma->0) = -445.94122151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6002074E-04 (-0.8017092E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2356724 magnetization
Broyden mixing:
rms(total) = 0.17743E-02 rms(broyden)= 0.17742E-02
rms(prec ) = 0.20696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
7.1470 3.2166 2.4778 2.4778 1.1459 1.1459 1.1746 1.1746 0.9923 0.9923
0.2912 0.9491 0.9491 0.7715 0.7715 0.8280 0.8280 0.4744 0.6857 0.6857
0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.86862920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15950706
PAW double counting = 34676.13936252 -34006.66595795
entropy T*S EENTRO = -0.07864051
eigenvalues EBANDS = -2600.05000731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96749755 eV
energy without entropy = -445.88885704 energy(sigma->0) = -445.94128404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1590373E-04 (-0.4045557E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2363555 magnetization
Broyden mixing:
rms(total) = 0.71289E-03 rms(broyden)= 0.68759E-03
rms(prec ) = 0.78361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
7.4057 2.9149 2.9149 2.4091 1.7406 1.7406 1.1594 1.1594 1.1060 1.1060
1.0056 1.0056 0.2912 0.8562 0.8562 0.7687 0.7687 0.4744 0.7480 0.6877
0.6877 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.86681266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15903438
PAW double counting = 34676.14811324 -34006.67464526
entropy T*S EENTRO = -0.07864086
eigenvalues EBANDS = -2600.05143014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96751345 eV
energy without entropy = -445.88887259 energy(sigma->0) = -445.94129983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3507969E-04 (-0.2625424E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2361954 magnetization
Broyden mixing:
rms(total) = 0.22656E-03 rms(broyden)= 0.22503E-03
rms(prec ) = 0.26409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
7.6025 3.8566 2.8106 2.2028 2.2028 1.5063 1.1382 1.1382 1.0282 1.0282
0.2912 0.9843 0.9843 0.9337 0.9337 0.7669 0.7669 0.8321 0.8321 0.4744
0.6863 0.6863 0.6096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.85146857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15884086
PAW double counting = 34675.62410769 -34006.15077890
entropy T*S EENTRO = -0.07864384
eigenvalues EBANDS = -2600.06647362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96754853 eV
energy without entropy = -445.88890469 energy(sigma->0) = -445.94133392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1920294E-04 (-0.1858633E-06)
number of electron 325.9999853 magnetization
augmentation part 9.2361253 magnetization
Broyden mixing:
rms(total) = 0.55423E-03 rms(broyden)= 0.55342E-03
rms(prec ) = 0.62705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
7.6415 3.9264 2.9126 2.3175 2.3175 1.1842 1.1842 1.0114 1.0114 1.1683
1.1683 1.0265 1.0265 0.2912 0.7687 0.7687 0.8319 0.8319 0.9010 0.4744
0.6852 0.6852 0.6108 0.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.84570910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15875940
PAW double counting = 34675.83289262 -34006.35959554
entropy T*S EENTRO = -0.07863866
eigenvalues EBANDS = -2600.07214430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96756773 eV
energy without entropy = -445.88892907 energy(sigma->0) = -445.94135485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3713529E-05 (-0.4076351E-07)
number of electron 325.9999853 magnetization
augmentation part 9.2361253 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24166.51499364
-Hartree energ DENC = -38854.84602785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15882564
PAW double counting = 34675.82014334 -34006.34673247
entropy T*S EENTRO = -0.07864247
eigenvalues EBANDS = -2600.07200548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96757145 eV
energy without entropy = -445.88892898 energy(sigma->0) = -445.94135729
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9324 2 -89.9393 3 -89.9270 4 -89.9191 5 -90.0709
6 -90.0833 7 -89.8105 8 -90.2794 9 -89.8039 10 -90.2715
11 -89.7481 12 -89.9016 13 -89.9387 14 -89.9303 15 -90.0244
16 -90.2340 17 -90.2029 18 -89.9167 19 -90.2628 20 -89.9803
21 -90.2785 22 -89.9330 23 -89.9474 24 -89.9326 25 -89.9092
26 -89.9944 27 -90.1490 28 -89.8118 29 -90.2812 30 -89.8346
31 -90.2748 32 -89.9030 33 -89.9480 34 -89.9126 35 -89.9848
36 -90.2128 37 -90.3163 38 -89.9189 39 -90.2642 40 -89.9743
41 -90.2752 42 -90.0303 43 -76.0943 44 -76.8493 45 -77.0504
46 -77.0508 47 -76.8067 48 -76.2579 49 -77.0526 50 -77.0596
51 -76.3672 52 -76.8261 53 -77.0441 54 -77.0511 55 -76.8429
56 -76.5536 57 -77.0529 58 -77.0480 59 -40.0467 60 -40.3592
61 -40.3875 62 -39.9252 63 -39.4226 64 -40.3841 65 -40.3626
66 -39.9252 67 -39.9964 68 -40.3695 69 -40.3844 70 -39.9441
71 -40.3864 72 -40.3552 73 -37.4261 74 -67.9156 75 -80.2298
76 -79.4921 77 -80.2375 78 -79.6726 79 -77.7414 80 -79.1641
E-fermi : -0.9578 XC(G=0): -5.5289 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6699 2.00000
2 -24.1612 2.00000
3 -24.0728 2.00000
4 -23.3695 2.00000
5 -22.9469 2.00000
6 -21.9843 2.00000
7 -21.7902 2.00000
8 -21.7468 2.00000
9 -21.6723 2.00000
10 -21.2611 2.00000
11 -21.2597 2.00000
12 -21.2580 2.00000
13 -21.2537 2.00000
14 -21.0899 2.00000
15 -21.0498 2.00000
16 -20.8222 2.00000
17 -20.7621 2.00000
18 -20.6209 2.00000
19 -20.5513 2.00000
20 -20.4903 2.00000
21 -20.3596 2.00000
22 -20.1172 2.00000
23 -14.9030 2.00000
24 -12.4417 2.00000
25 -11.7478 2.00000
26 -11.4379 2.00000
27 -11.3693 2.00000
28 -11.0060 2.00000
29 -10.9496 2.00000
30 -10.8163 2.00000
31 -10.6372 2.00000
32 -10.4870 2.00000
33 -10.4794 2.00000
34 -10.3688 2.00000
35 -10.3569 2.00000
36 -10.2372 2.00000
37 -10.1779 2.00000
38 -10.1331 2.00000
39 -10.1169 2.00000
40 -10.0713 2.00000
41 -9.7423 2.00000
42 -9.7228 2.00000
43 -9.6907 2.00000
44 -9.6341 2.00000
45 -9.5597 2.00000
46 -9.3666 2.00000
47 -9.2818 2.00000
48 -9.2401 2.00000
49 -9.1162 2.00000
50 -8.9062 2.00000
51 -8.8933 2.00000
52 -8.7460 2.00000
53 -8.6998 2.00000
54 -8.5425 2.00000
55 -8.3510 2.00000
56 -8.1555 2.00000
57 -7.9279 2.00000
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60 -7.7765 2.00000
61 -7.7200 2.00000
62 -7.6370 2.00000
63 -7.4983 2.00000
64 -7.2966 2.00000
65 -7.1892 2.00000
66 -7.0798 2.00000
67 -7.0323 2.00000
68 -6.9891 2.00000
69 -6.9244 2.00000
70 -6.9197 2.00000
71 -6.8282 2.00000
72 -6.6942 2.00000
73 -6.5866 2.00000
74 -6.5350 2.00000
75 -6.3616 2.00000
76 -6.3322 2.00000
77 -6.2886 2.00000
78 -6.2657 2.00000
79 -6.1261 2.00000
80 -5.9364 2.00000
81 -5.9048 2.00000
82 -5.8825 2.00000
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84 -5.7749 2.00000
85 -5.6543 2.00000
86 -5.5925 2.00000
87 -5.5568 2.00000
88 -5.5150 2.00000
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90 -5.1936 2.00000
91 -5.1364 2.00000
92 -5.0976 2.00000
93 -5.0812 2.00000
94 -5.0719 2.00000
95 -5.0591 2.00000
96 -4.9852 2.00000
97 -4.9414 2.00000
98 -4.8535 2.00000
99 -4.8218 2.00000
100 -4.8031 2.00000
101 -4.7800 2.00000
102 -4.7337 2.00000
103 -4.7215 2.00000
104 -4.6754 2.00000
105 -4.6707 2.00000
106 -4.6143 2.00000
107 -4.5799 2.00000
108 -4.5271 2.00000
109 -4.5015 2.00000
110 -4.4833 2.00000
111 -4.4436 2.00000
112 -4.3003 2.00000
113 -4.2842 2.00000
114 -4.2144 2.00000
115 -4.1992 2.00000
116 -4.1850 2.00000
117 -4.1357 2.00000
118 -4.1188 2.00000
119 -4.0720 2.00000
120 -3.9997 2.00000
121 -3.9574 2.00000
122 -3.8860 2.00000
123 -3.8314 2.00000
124 -3.7957 2.00000
125 -3.7306 2.00000
126 -3.6925 2.00000
127 -3.6165 2.00000
128 -3.6083 2.00000
129 -3.5677 2.00000
130 -3.5582 2.00000
131 -3.5342 2.00000
132 -3.4674 2.00000
133 -3.4081 2.00000
134 -3.2991 2.00000
135 -3.2369 2.00000
136 -3.2323 2.00000
137 -2.9730 2.00000
138 -2.6862 2.00000
139 -2.6775 2.00000
140 -2.6137 2.00000
141 -2.5076 2.00000
142 -2.4310 2.00000
143 -2.4151 2.00000
144 -2.3775 2.00000
145 -2.3712 2.00000
146 -2.3230 2.00000
147 -2.3035 2.00000
148 -2.2904 2.00000
149 -2.2645 2.00000
150 -2.1556 2.00000
151 -2.0855 2.00000
152 -2.0445 2.00000
153 -2.0303 2.00000
154 -1.9784 2.00000
155 -1.9386 2.00000
156 -1.9151 2.00000
157 -1.8500 2.00000
158 -1.7459 2.00000
159 -1.6566 2.00001
160 -1.5223 2.00049
161 -1.0954 1.91124
162 -0.9985 1.33676
163 -0.9801 1.18754
164 -0.6597 -0.05614
165 0.2278 -0.00000
166 0.5546 -0.00000
167 0.5618 -0.00000
168 0.6199 -0.00000
169 0.6220 -0.00000
170 0.6300 -0.00000
171 0.8087 -0.00000
172 0.8422 -0.00000
173 0.8887 -0.00000
174 0.9043 -0.00000
175 0.9967 -0.00000
176 1.0960 -0.00000
177 1.1473 -0.00000
178 1.2841 -0.00000
179 1.5307 -0.00000
180 1.5399 -0.00000
181 1.6333 -0.00000
182 1.6498 -0.00000
183 1.9808 -0.00000
184 1.9939 -0.00000
185 2.0515 -0.00000
186 2.1354 -0.00000
187 2.1914 -0.00000
188 2.2324 -0.00000
189 2.3176 -0.00000
190 2.3519 -0.00000
191 2.3840 -0.00000
192 2.4016 -0.00000
193 2.4571 -0.00000
194 2.4899 -0.00000
195 2.5468 -0.00000
196 2.7067 -0.00000
197 2.7237 -0.00000
198 2.7736 -0.00000
199 2.9190 -0.00000
200 2.9952 -0.00000
201 3.0933 -0.00000
202 3.1005 -0.00000
203 3.1093 -0.00000
204 3.1437 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6688 2.00000
2 -24.1604 2.00000
3 -24.0727 2.00000
4 -23.3702 2.00000
5 -22.9453 2.00000
6 -21.9834 2.00000
7 -21.6343 2.00000
8 -21.6310 2.00000
9 -21.6006 2.00000
10 -21.5980 2.00000
11 -21.5055 2.00000
12 -21.4844 2.00000
13 -20.9427 2.00000
14 -20.9398 2.00000
15 -20.9039 2.00000
16 -20.9002 2.00000
17 -20.6695 2.00000
18 -20.6533 2.00000
19 -20.6180 2.00000
20 -20.5363 2.00000
21 -20.3638 2.00000
22 -20.1173 2.00000
23 -14.9019 2.00000
24 -11.9139 2.00000
25 -11.9055 2.00000
26 -11.2702 2.00000
27 -11.2555 2.00000
28 -11.0277 2.00000
29 -11.0192 2.00000
30 -10.9066 2.00000
31 -10.8989 2.00000
32 -10.7239 2.00000
33 -10.7047 2.00000
34 -10.5905 2.00000
35 -10.5580 2.00000
36 -10.3778 2.00000
37 -10.3701 2.00000
38 -10.3426 2.00000
39 -10.3300 2.00000
40 -9.7830 2.00000
41 -9.7561 2.00000
42 -9.6483 2.00000
43 -9.6360 2.00000
44 -9.5952 2.00000
45 -9.4773 2.00000
46 -9.4714 2.00000
47 -9.4314 2.00000
48 -9.3533 2.00000
49 -9.2838 2.00000
50 -8.7499 2.00000
51 -8.7141 2.00000
52 -8.5832 2.00000
53 -8.5446 2.00000
54 -8.5242 2.00000
55 -8.4399 2.00000
56 -8.2731 2.00000
57 -8.0989 2.00000
58 -7.7212 2.00000
59 -7.6518 2.00000
60 -7.6195 2.00000
61 -7.6036 2.00000
62 -7.5170 2.00000
63 -7.4094 2.00000
64 -7.2789 2.00000
65 -7.0265 2.00000
66 -6.9479 2.00000
67 -6.8427 2.00000
68 -6.7591 2.00000
69 -6.7239 2.00000
70 -6.5924 2.00000
71 -6.5066 2.00000
72 -6.4182 2.00000
73 -6.3151 2.00000
74 -6.1978 2.00000
75 -6.1142 2.00000
76 -6.0517 2.00000
77 -6.0279 2.00000
78 -5.9980 2.00000
79 -5.8927 2.00000
80 -5.8453 2.00000
81 -5.8436 2.00000
82 -5.6988 2.00000
83 -5.6383 2.00000
84 -5.5402 2.00000
85 -5.5365 2.00000
86 -5.4565 2.00000
87 -5.4511 2.00000
88 -5.4273 2.00000
89 -5.3687 2.00000
90 -5.3197 2.00000
91 -5.2992 2.00000
92 -5.2491 2.00000
93 -5.1967 2.00000
94 -5.1462 2.00000
95 -5.1074 2.00000
96 -5.0590 2.00000
97 -5.0340 2.00000
98 -5.0150 2.00000
99 -4.9761 2.00000
100 -4.9580 2.00000
101 -4.8871 2.00000
102 -4.8134 2.00000
103 -4.7714 2.00000
104 -4.7370 2.00000
105 -4.6367 2.00000
106 -4.6095 2.00000
107 -4.5929 2.00000
108 -4.5686 2.00000
109 -4.5328 2.00000
110 -4.4661 2.00000
111 -4.4425 2.00000
112 -4.3986 2.00000
113 -4.3697 2.00000
114 -4.3217 2.00000
115 -4.2716 2.00000
116 -4.2241 2.00000
117 -4.1997 2.00000
118 -4.1412 2.00000
119 -4.1183 2.00000
120 -4.0496 2.00000
121 -4.0199 2.00000
122 -3.9864 2.00000
123 -3.9532 2.00000
124 -3.9246 2.00000
125 -3.8759 2.00000
126 -3.8314 2.00000
127 -3.7976 2.00000
128 -3.7592 2.00000
129 -3.6888 2.00000
130 -3.6148 2.00000
131 -3.4564 2.00000
132 -3.4143 2.00000
133 -3.3835 2.00000
134 -3.3715 2.00000
135 -3.3159 2.00000
136 -3.3028 2.00000
137 -3.2458 2.00000
138 -3.1772 2.00000
139 -3.1364 2.00000
140 -3.1071 2.00000
141 -3.0619 2.00000
142 -2.9922 2.00000
143 -2.9608 2.00000
144 -2.9218 2.00000
145 -2.6391 2.00000
146 -2.5548 2.00000
147 -2.4156 2.00000
148 -2.4107 2.00000
149 -2.3005 2.00000
150 -2.2829 2.00000
151 -2.2153 2.00000
152 -2.2127 2.00000
153 -2.1225 2.00000
154 -2.1123 2.00000
155 -1.9969 2.00000
156 -1.9781 2.00000
157 -1.9447 2.00000
158 -1.9372 2.00000
159 -1.8943 2.00000
160 -1.8635 2.00000
161 -1.8030 2.00000
162 -1.7379 2.00000
163 -1.6621 2.00001
164 -0.9845 1.22349
165 0.3096 -0.00000
166 0.3248 -0.00000
167 0.7642 -0.00000
168 0.7737 -0.00000
169 1.4352 -0.00000
170 1.4899 -0.00000
171 1.5461 -0.00000
172 1.5577 -0.00000
173 1.5734 -0.00000
174 1.5875 -0.00000
175 1.7024 -0.00000
176 1.7140 -0.00000
177 1.8814 -0.00000
178 1.9100 -0.00000
179 2.1214 -0.00000
180 2.1521 -0.00000
181 2.1591 -0.00000
182 2.1845 -0.00000
183 2.2785 -0.00000
184 2.2897 -0.00000
185 2.2978 -0.00000
186 2.3257 -0.00000
187 2.3386 -0.00000
188 2.3641 -0.00000
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190 2.5321 -0.00000
191 2.5568 -0.00000
192 2.5916 -0.00000
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195 3.2226 -0.00000
196 3.2385 -0.00000
197 3.3267 -0.00000
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200 3.4157 -0.00000
201 3.4627 -0.00000
202 3.4699 -0.00000
203 3.5520 -0.00000
204 3.6090 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6694 2.00000
2 -24.1608 2.00000
3 -24.0724 2.00000
4 -23.3691 2.00000
5 -22.9463 2.00000
6 -21.9838 2.00000
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10 -21.2604 2.00000
11 -21.2597 2.00000
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106 -4.6048 2.00000
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112 -4.3408 2.00000
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128 -3.5080 2.00000
129 -3.4943 2.00000
130 -3.4924 2.00000
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135 -3.2086 2.00000
136 -3.0517 2.00000
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138 -2.9942 2.00000
139 -2.8998 2.00000
140 -2.8145 2.00000
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145 -2.3423 2.00000
146 -2.2985 2.00000
147 -2.2826 2.00000
148 -2.2189 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30365.67723-36111.66973 29912.44169 36.56378 97.77902 -0.90001
Hartree 34765.00816-29733.53807 33823.37371 0.84075 90.47308 12.48216
E(xc) -1328.28454 -1329.85316 -1327.64041 0.26645 -0.12406 -0.25386
Local -69388.33251 61578.05895-67957.16028 -36.82832 -192.80275 -19.30990
n-local 889.06146 907.68752 908.19453 -1.33174 0.79575 4.16472
augment -22.38845 -20.66807 -24.10833 -0.06004 -0.00206 0.85737
Kinetic 4567.38389 4546.77537 4503.48310 -0.21097 3.91634 2.20891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3181200 -18.6505469 -16.8593237 -0.7600886 0.0353366 -0.7506026
in kB -5.5746306 -14.2071883 -12.8427111 -0.5790030 0.0269179 -0.5717769
external PRESSURE = -10.8748433 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.312E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 0.250E-04 0.554E-04 -.504E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.870E+00 0.470E+01 0.244E-04 -.803E-04 -.199E-04
0.399E+02 -.856E+02 -.277E+02 -.448E+02 0.867E+02 0.320E+02 0.496E+01 -.105E+01 -.432E+01 -.965E-04 -.124E-04 0.110E-03
0.937E+01 -.100E+03 0.177E+02 -.930E+01 0.104E+03 -.237E+02 0.586E-01 -.419E+01 0.589E+01 0.468E-04 0.198E-03 -.139E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.892E+00 -.469E+01 0.226E-05 -.746E-04 0.185E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.528E+01 0.922E+00 0.463E+01 0.204E-04 0.546E-04 -.156E-05
-.244E+02 -.125E+03 0.246E+02 0.291E+02 0.131E+03 -.250E+02 -.464E+01 -.636E+01 0.356E+00 0.673E-04 0.161E-03 0.313E-04
0.379E+02 -.843E+02 0.309E+02 -.431E+02 0.853E+02 -.353E+02 0.520E+01 -.971E+00 0.437E+01 0.459E-04 -.265E-04 0.961E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.836E+00 -.469E+01 0.310E-04 0.485E-04 -.128E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 0.215E-04 -.809E-04 -.234E-04
0.327E+02 -.854E+02 -.320E+02 -.376E+02 0.864E+02 0.364E+02 0.485E+01 -.993E+00 -.441E+01 -.168E-03 -.271E-04 0.153E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.862E+00 -.470E+01 0.197E-04 -.799E-04 0.311E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.863E+00 0.465E+01 0.229E-04 0.542E-04 -.104E-04
-.132E+00 -.563E+02 0.707E+01 0.275E+00 0.497E+02 -.781E+01 -.216E+00 0.670E+01 0.831E+00 -.660E-07 -.384E-03 -.194E-04
0.250E+02 -.595E+03 -.567E+02 -.299E+02 0.609E+03 0.566E+02 0.496E+01 -.136E+02 0.524E-01 -.216E-05 0.250E-03 0.948E-04
-.207E+03 -.823E+03 -.550E+02 0.251E+03 0.837E+03 0.473E+02 -.448E+02 -.146E+02 0.766E+01 -.135E-03 0.742E-03 -.863E-03
0.124E+03 -.865E+03 0.339E+03 -.141E+03 0.882E+03 -.377E+03 0.177E+02 -.171E+02 0.378E+02 0.279E-03 0.148E-03 0.100E-02
0.448E+02 -.805E+03 -.325E+03 -.559E+02 0.819E+03 0.369E+03 0.111E+02 -.144E+02 -.438E+02 -.461E-03 0.440E-03 -.988E-03
0.189E+03 -.760E+03 -.345E+02 -.212E+03 0.770E+03 0.421E+02 0.228E+02 -.106E+02 -.762E+01 0.174E-03 0.111E-02 0.505E-03
0.134E+02 -.823E+03 -.270E+02 -.152E+02 0.869E+03 0.325E+02 0.178E+01 -.458E+02 -.556E+01 -.624E-04 -.818E-03 -.380E-04
-.238E+03 -.695E+03 0.233E+03 0.270E+03 0.698E+03 -.247E+03 -.322E+02 -.242E+01 0.142E+02 0.713E-04 0.714E-03 0.125E-02
-----------------------------------------------------------------------------------------------
-.800E+02 0.691E+02 0.398E+02 -.568E-13 0.000E+00 -.227E-12 0.800E+02 -.691E+02 -.397E+02 -.407E-03 0.547E-02 0.742E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51020 7.80062 0.67724 0.003791 -0.002107 0.002139
6.51517 9.75899 4.81515 0.004547 -0.007249 0.002455
0.76255 7.79224 2.08603 0.002444 0.000033 0.001580
0.76328 9.71592 3.44291 0.008770 -0.002288 0.004083
6.59015 13.74904 4.76563 0.033512 0.048768 0.020757
0.79388 13.62082 3.30495 0.015739 0.016237 -0.006277
6.49400 11.62693 0.72171 0.028314 -0.008236 -0.013758
6.48231 5.82590 4.79257 0.001483 -0.001360 0.001959
0.76161 11.61709 2.08451 0.008541 0.005643 0.015491
0.73306 5.80574 3.39886 -0.000465 -0.000817 -0.001606
2.68460 16.69566 5.61370 0.054243 -0.069645 -0.044143
6.51487 7.80727 6.12439 0.000570 -0.002876 0.004144
6.50926 9.74332 10.17572 0.005282 -0.010054 -0.008399
0.76504 7.84178 7.52890 0.004969 0.005687 -0.003371
0.77077 9.83349 8.81261 0.009139 0.014543 -0.014081
6.53278 13.61432 10.30641 -0.014948 0.020754 -0.000362
0.79483 13.75258 8.89487 0.008128 0.257830 -0.066972
6.52302 11.76237 6.06937 0.001144 -0.016371 0.025972
6.48264 5.80786 10.21471 0.001992 -0.000545 0.000764
0.77615 11.81786 7.48071 0.005094 0.011752 -0.006738
0.73682 5.83837 8.83141 0.001984 -0.000650 0.003602
2.67912 7.80093 0.67845 -0.000743 0.002231 0.001873
2.68329 9.74974 4.80554 -0.003100 0.038817 0.028903
4.59512 7.80635 2.08564 0.000044 -0.007563 -0.001576
4.60341 9.72859 3.44775 -0.007201 -0.000376 0.002999
2.69552 13.70808 4.72078 -0.005180 -0.068393 -0.062705
4.65170 13.72698 3.38103 0.046087 0.009318 -0.027391
2.71301 11.62340 0.74787 -0.008184 -0.009627 -0.004910
2.64765 5.81708 4.79102 0.001639 0.009304 0.002720
4.61721 11.68020 2.16186 0.000180 -0.011703 -0.013877
4.56559 5.81960 3.40147 0.002865 -0.004743 -0.000171
2.67518 7.79894 6.12076 0.001030 0.020103 -0.007651
2.69154 9.74826 10.18423 -0.005032 -0.006314 -0.002245
4.59380 7.81980 7.51627 -0.001809 -0.001108 -0.000606
4.59946 9.79842 8.80150 -0.004412 -0.002912 0.006362
2.71309 13.60370 10.33361 0.006469 0.006649 -0.001662
4.60555 13.71716 8.87343 0.003922 0.016956 -0.006087
2.69456 11.75043 6.07248 -0.000235 0.002583 -0.003408
2.65295 5.80777 10.21615 0.003906 -0.000174 0.001379
4.60964 11.77694 7.48613 -0.011066 0.018081 -0.002423
4.56717 5.82574 8.82802 0.001640 -0.000637 -0.000808
4.52287 16.78666 8.06143 -0.026628 0.005171 0.058713
2.57166 15.00711 5.66813 -0.129935 -0.215544 0.183957
0.86692 14.92945 2.25862 -0.003519 -0.005558 0.000015
2.56606 4.51088 5.85535 0.002438 0.007846 0.001393
0.64802 4.49530 2.33989 0.002713 -0.000004 0.000047
2.78833 14.92940 0.50650 -0.000517 -0.012810 0.004256
0.83759 15.30981 8.46405 -0.017430 -0.267641 0.151287
2.56605 4.50352 0.44497 0.002232 0.001417 0.000362
0.65119 4.55885 7.73587 0.002339 0.003059 0.000802
6.69977 14.96880 5.85189 0.015310 -0.111899 -0.016261
4.72598 14.97987 2.27475 0.013906 -0.019373 -0.020164
6.39565 4.52264 5.86012 0.002146 -0.001240 0.000088
4.48319 4.51145 2.33958 0.001166 -0.002026 -0.002212
6.60175 14.94563 0.47448 -0.002281 -0.000129 0.020610
4.56816 15.12216 8.05895 -0.063622 0.010547 0.007153
6.39769 4.50343 0.44319 0.002125 0.001197 -0.000230
4.48100 4.53939 7.74069 0.003696 0.000716 0.000401
0.09931 15.05344 1.61474 -0.007492 -0.000847 -0.005075
7.15537 4.44064 6.51295 0.000946 -0.000894 -0.001316
1.40670 4.40525 1.68843 0.001099 -0.001225 0.000521
2.01954 15.04766 1.15824 0.004329 0.008163 0.000384
0.83269 15.85948 7.63057 0.130597 0.041741 -0.138415
7.15636 4.41018 1.09446 0.001196 -0.001205 -0.001561
1.41422 4.46012 7.08890 0.000667 -0.000070 0.000834
7.29491 15.75211 5.77947 0.002062 0.069027 -0.035577
3.94742 15.08460 1.63930 -0.002747 0.016348 0.012055
3.32474 4.42527 6.50839 0.002481 0.001308 -0.001729
5.24159 4.41908 1.68799 0.001448 -0.000650 0.000116
5.84693 15.05704 1.14454 -0.013958 0.012919 0.003832
3.32467 4.41445 1.09678 0.001248 -0.001062 -0.000642
5.24228 4.44916 7.09040 0.001334 -0.002845 0.001036
3.37563 19.05458 7.04463 -0.073165 0.100110 0.089372
3.40607 17.44275 6.98778 0.028902 0.064812 0.003414
6.03331 17.23354 7.80855 -0.060219 0.068436 -0.051009
2.02981 17.27485 4.25529 -0.022113 0.170398 -0.022436
4.16640 17.21470 9.55855 0.013931 -0.032763 0.093136
1.07635 16.78276 6.35509 -0.022338 -0.092268 0.039130
3.34291 20.02884 7.16101 0.020159 0.049624 -0.032153
4.23941 16.67536 4.92388 -0.017601 -0.132328 -0.170087
-----------------------------------------------------------------------------------
total drift: 0.016515 -0.010800 0.068780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9675714481 eV
energy without entropy= -445.8889289799 energy(sigma->0) = -445.94135729
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.917 0.172 1.794
6 0.714 0.919 0.153 1.785
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.899 0.464 1.961
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.708 0.902 0.181 1.792
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.928 0.186 1.820
27 0.714 0.904 0.153 1.771
28 0.727 0.939 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.903 0.176 1.785
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.952 0.482 2.064
43 1.242 2.962 0.006 4.210
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.953 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.134 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.009 2.080 0.006 3.096
75 1.475 3.749 0.006 5.229
76 1.473 3.753 0.005 5.231
77 1.474 3.749 0.006 5.229
78 1.471 3.741 0.003 5.215
79 1.471 3.742 0.006 5.219
80 1.476 3.727 0.004 5.207
--------------------------------------------------
tot 61.80 110.36 5.05 177.20
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 803.604
User time (sec): 801.705
System time (sec): 1.900
Elapsed time (sec): 803.688
Maximum memory used (kb): 1583736.
Average memory used (kb): N/A
Minor page faults: 179679
Major page faults: 0
Voluntary context switches: 8607