iterations/neb0_image06_iter56_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 20:43:58
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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.35 18 2.37
3 0.099 0.308 0.192- 4 2.36 22 2.37 1 2.37 10 2.39
4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.851 0.459 0.065- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.459 0.192- 4 2.34 28 2.35 6 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.39
11 0.319 0.655 0.521- 76 1.58 43 1.60 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.35 33 2.36 14 2.37 20 2.39
16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.105 0.542 0.827- 48 1.68 36 2.33 16 2.35 20 2.40
18 0.851 0.464 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 38 2.37 18 2.37 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.538 0.430- 43 1.69 6 2.35 27 2.35 38 2.38
27 0.609 0.539 0.309- 52 1.69 26 2.35 5 2.35 30 2.36
28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35
29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.603 0.459 0.193- 25 2.34 28 2.35 7 2.35 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.36 22 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 33 2.35 13 2.35 34 2.36 40 2.38
36 0.351 0.536 0.953- 47 1.69 17 2.33 28 2.34 37 2.35
37 0.598 0.539 0.824- 56 1.68 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.564- 40 2.36 20 2.37 23 2.37 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.691- 38 2.36 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.79
43 0.352 0.593 0.518- 11 1.60 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.69
48 0.143 0.602 0.766- 63 0.97 17 1.68
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.592 0.533- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.596 0.743- 42 1.60 37 1.68
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.048 0.619 0.723- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.937 0.621 0.517- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.430 0.755 0.657- 79 0.97
74 0.474 0.687 0.616- 80 1.49 11 1.76 42 1.79
75 0.794 0.679 0.716- 42 1.59
76 0.315 0.681 0.388- 11 1.58
77 0.535 0.683 0.864- 42 1.59
78 0.127 0.669 0.574- 11 1.61
79 0.428 0.793 0.667- 73 0.97
80 0.609 0.699 0.521- 74 1.49
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)
0.849220270 0.307700600 0.063292120
0.849820350 0.385196080 0.444276420
0.099219180 0.307552610 0.192477630
0.099255150 0.383622720 0.318310890
0.856306960 0.540175430 0.437113090
0.102071980 0.537366910 0.307092770
0.850593730 0.459023460 0.065124470
0.845365550 0.229777890 0.442073480
0.099585660 0.458619930 0.192269040
0.095231920 0.229055810 0.314053390
0.318904320 0.655299180 0.521235980
0.849494700 0.308029710 0.565315150
0.849852420 0.384219610 0.938424740
0.099528270 0.309140660 0.693774430
0.100144250 0.387581980 0.812730420
0.851305100 0.538067060 0.947814570
0.105386290 0.542085310 0.827084310
0.851094790 0.463600060 0.563555360
0.845382380 0.229026950 0.942470930
0.099861510 0.466630980 0.692645010
0.095599480 0.230115140 0.815029300
0.349141150 0.307665560 0.063286420
0.349096260 0.385712690 0.444037090
0.599103530 0.307846620 0.192570930
0.599870520 0.383971390 0.318687610
0.354660680 0.537836240 0.429965870
0.608784650 0.538529620 0.308561180
0.351648850 0.458194190 0.068740320
0.345254970 0.229756590 0.441904660
0.602732710 0.459297140 0.193331320
0.595342220 0.229326560 0.314159460
0.348921500 0.308264710 0.564669400
0.349771290 0.384264120 0.939276500
0.598944270 0.308421320 0.693089890
0.599346660 0.386272090 0.812931710
0.351410310 0.536123840 0.952880670
0.597996710 0.539113230 0.824486100
0.349238600 0.463692120 0.564195970
0.345531880 0.229001490 0.942622660
0.600208780 0.464248440 0.690922120
0.595339150 0.229735450 0.814820850
0.600953400 0.658734830 0.738253030
0.352174900 0.593060240 0.517973170
0.110904450 0.590211670 0.211913530
0.334712870 0.178191980 0.540595150
0.084342670 0.177191190 0.216190910
0.364812710 0.589187470 0.046814030
0.143187560 0.601856450 0.765846580
0.334473330 0.177309210 0.040899520
0.084698070 0.179232090 0.714438500
0.857575970 0.591955200 0.533392300
0.613555680 0.591334450 0.213592750
0.834453620 0.178268200 0.540893450
0.584683000 0.177546450 0.216065750
0.860390990 0.590445720 0.044217080
0.593248410 0.595535520 0.742715220
0.834563460 0.177325870 0.040732840
0.584617800 0.178682370 0.714741870
0.012012600 0.593139710 0.150540750
0.933468450 0.175278640 0.601330020
0.183141350 0.173879620 0.155799070
0.263960570 0.593774400 0.105597160
0.047800280 0.619325120 0.722614210
0.933385270 0.173996780 0.101109390
0.183980460 0.175792980 0.654331880
0.936949710 0.621471960 0.517319510
0.513511290 0.593715250 0.152732540
0.433682070 0.174935420 0.600950810
0.683498250 0.174230590 0.155683320
0.761524130 0.594143530 0.105239040
0.433296970 0.174067360 0.101293990
0.683760620 0.175473040 0.654436300
0.429953470 0.754683280 0.657381430
0.473837210 0.686674480 0.616368300
0.794139270 0.679472720 0.716129610
0.315377690 0.681218190 0.388166840
0.534592260 0.683396980 0.864407340
0.127499230 0.669329780 0.573568140
0.428329040 0.792682860 0.667466550
0.609424680 0.698521180 0.521205160
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)
0.84922027 0.30770060 0.06329212
0.84982035 0.38519608 0.44427642
0.09921918 0.30755261 0.19247763
0.09925515 0.38362272 0.31831089
0.85630696 0.54017543 0.43711309
0.10207198 0.53736691 0.30709277
0.85059373 0.45902346 0.06512447
0.84536555 0.22977789 0.44207348
0.09958566 0.45861993 0.19226904
0.09523192 0.22905581 0.31405339
0.31890432 0.65529918 0.52123598
0.84949470 0.30802971 0.56531515
0.84985242 0.38421961 0.93842474
0.09952827 0.30914066 0.69377443
0.10014425 0.38758198 0.81273042
0.85130510 0.53806706 0.94781457
0.10538629 0.54208531 0.82708431
0.85109479 0.46360006 0.56355536
0.84538238 0.22902695 0.94247093
0.09986151 0.46663098 0.69264501
0.09559948 0.23011514 0.81502930
0.34914115 0.30766556 0.06328642
0.34909626 0.38571269 0.44403709
0.59910353 0.30784662 0.19257093
0.59987052 0.38397139 0.31868761
0.35466068 0.53783624 0.42996587
0.60878465 0.53852962 0.30856118
0.35164885 0.45819419 0.06874032
0.34525497 0.22975659 0.44190466
0.60273271 0.45929714 0.19333132
0.59534222 0.22932656 0.31415946
0.34892150 0.30826471 0.56466940
0.34977129 0.38426412 0.93927650
0.59894427 0.30842132 0.69308989
0.59934666 0.38627209 0.81293171
0.35141031 0.53612384 0.95288067
0.59799671 0.53911323 0.82448610
0.34923860 0.46369212 0.56419597
0.34553188 0.22900149 0.94262266
0.60020878 0.46424844 0.69092212
0.59533915 0.22973545 0.81482085
0.60095340 0.65873483 0.73825303
0.35217490 0.59306024 0.51797317
0.11090445 0.59021167 0.21191353
0.33471287 0.17819198 0.54059515
0.08434267 0.17719119 0.21619091
0.36481271 0.58918747 0.04681403
0.14318756 0.60185645 0.76584658
0.33447333 0.17730921 0.04089952
0.08469807 0.17923209 0.71443850
0.85757597 0.59195520 0.53339230
0.61355568 0.59133445 0.21359275
0.83445362 0.17826820 0.54089345
0.58468300 0.17754645 0.21606575
0.86039099 0.59044572 0.04421708
0.59324841 0.59553552 0.74271522
0.83456346 0.17732587 0.04073284
0.58461780 0.17868237 0.71474187
0.01201260 0.59313971 0.15054075
0.93346845 0.17527864 0.60133002
0.18314135 0.17387962 0.15579907
0.26396057 0.59377440 0.10559716
0.04780028 0.61932512 0.72261421
0.93338527 0.17399678 0.10110939
0.18398046 0.17579298 0.65433188
0.93694971 0.62147196 0.51731951
0.51351129 0.59371525 0.15273254
0.43368207 0.17493542 0.60095081
0.68349825 0.17423059 0.15568332
0.76152413 0.59414353 0.10523904
0.43329697 0.17406736 0.10129399
0.68376062 0.17547304 0.65443630
0.42995347 0.75468328 0.65738143
0.47383721 0.68667448 0.61636830
0.79413927 0.67947272 0.71612961
0.31537769 0.68121819 0.38816684
0.53459226 0.68339698 0.86440734
0.12749923 0.66932978 0.57356814
0.42832904 0.79268286 0.66746655
0.60942468 0.69852118 0.52120516
position of ions in cartesian coordinates (Angst):
6.50765985 7.79288694 0.68591316
6.51225832 9.75555296 4.81473908
0.76032650 7.78913891 2.08593012
0.76060214 9.71570573 3.44961788
6.56196587 13.68059098 4.73710821
0.78218779 13.60946184 3.32804419
6.51818481 11.62531995 0.70577081
6.47812075 5.81940080 4.79086524
0.76313487 11.61510007 2.08366958
0.72977173 5.80111326 3.40347824
2.44379569 16.59623809 5.64876984
6.50976284 7.80122204 6.12646726
6.51250408 9.73082269 10.16995290
0.76269509 7.82935818 7.51861388
0.76741540 9.81597874 8.80777087
6.52363611 13.62719397 10.27171293
0.80758568 13.72896098 8.96332771
6.52202449 11.74122784 6.10739596
6.47824972 5.80038234 10.21380251
0.76524874 11.81798953 7.50637406
0.73258838 5.82794206 8.83268443
2.67550355 7.79199951 0.68585139
2.67515955 9.76863673 4.81214539
4.59099026 7.79658507 2.08694124
4.59686778 9.72453622 3.45370049
2.71780026 13.62134818 4.65965192
4.66517765 13.63890886 3.34395773
2.69472030 11.60431769 0.74495672
2.64572336 5.81886135 4.78903570
4.61880103 11.63225123 2.09518178
4.56216697 5.80797032 3.40462775
2.67382035 7.80717370 6.11946910
2.68033237 9.73194996 10.17918364
4.58976984 7.81114003 7.51119534
4.59285339 9.78280421 8.80995230
2.69289235 13.57797960 10.32661557
4.58250859 13.65368949 8.93517023
2.67625032 11.74355937 6.11433842
2.64784535 5.79973754 10.21544685
4.59945990 11.75764884 7.48770265
4.56214344 5.81832595 8.83042540
4.60516600 16.68325005 8.00064003
2.69875148 15.01996225 5.61340992
0.84987189 14.94781880 2.29656202
2.56493819 4.51292572 5.85857020
0.64632631 4.48757952 2.34291710
2.79559628 14.92187970 0.50733581
1.09726059 15.24273682 8.29967851
2.56310258 4.49056851 0.44323873
0.64904978 4.53926776 7.74255578
6.57169042 14.99197579 5.78051104
4.70173853 14.97625455 2.31476017
6.39450154 4.51485609 5.86180295
4.48048430 4.49657690 2.34156071
6.59326220 14.95374639 0.47919199
4.54612189 15.08265169 8.04899795
6.39534325 4.49099045 0.44143238
4.47998466 4.52534544 7.74584348
0.09205376 15.02197492 1.63144925
7.15326208 4.43914189 6.51676977
1.40343048 4.40371003 1.68843503
2.02275624 15.03804921 1.14438388
0.36629833 15.68515185 7.83115807
7.15262466 4.40667725 1.09574875
1.40986066 4.45216817 7.09116471
7.17993932 15.73952315 5.60632603
3.93508837 15.03655116 1.65520225
3.32334907 4.43044943 6.51266018
5.23771544 4.41259877 1.68718062
5.83563556 15.04739787 1.14050284
3.32039801 4.40846477 1.09774931
5.23972601 4.44406531 7.09229634
3.29477644 19.11325969 7.12421348
3.63106192 17.39085522 6.67974352
6.08556864 17.20846200 7.76088278
2.41677078 17.25266812 4.20666497
4.09663395 17.30784859 9.36780709
0.97703935 16.95157987 6.21590706
3.28232827 20.07564465 7.23350854
4.67008227 17.69088711 5.64843583
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2363
Maximum index for augmentation-charges 4208 (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 : 1696
total energy-change (2. order) : 0.2101026E+04 (-0.1160373E+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 = 23441.91157519
-Hartree energ DENC = -37618.97631961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32031748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02483438
eigenvalues EBANDS = -532.29168952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.02640205 eV
energy without entropy = 2101.05123642 energy(sigma->0) = 2101.03468017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2237638E+04 (-0.2149308E+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 = 23441.91157519
-Hartree energ DENC = -37618.97631961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32031748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00605501
eigenvalues EBANDS = -2769.96028091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.61129996 eV
energy without entropy = -136.61735497 energy(sigma->0) = -136.61331830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3257775E+03 (-0.3225205E+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 = 23441.91157519
-Hartree energ DENC = -37618.97631961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32031748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326503
eigenvalues EBANDS = -3095.73503388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.38884291 eV
energy without entropy = -462.39210794 energy(sigma->0) = -462.38993126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1243936E+02 (-0.1237936E+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 = 23441.91157519
-Hartree energ DENC = -37618.97631961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32031748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00345242
eigenvalues EBANDS = -3108.17457703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.82819866 eV
energy without entropy = -474.83165108 energy(sigma->0) = -474.82934947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4352769E+00 (-0.4348736E+00)
number of electron 326.0000139 magnetization
augmentation part 11.8108802 magnetization
Broyden mixing:
rms(total) = 0.42120E+01 rms(broyden)= 0.42079E+01
rms(prec ) = 0.43660E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -37618.97631961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.32031748
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00346074
eigenvalues EBANDS = -3108.60986222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.26347554 eV
energy without entropy = -475.26693628 energy(sigma->0) = -475.26462912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2922937E+02 (-0.1258201E+02)
number of electron 326.0000130 magnetization
augmentation part 9.4755084 magnetization
Broyden mixing:
rms(total) = 0.24847E+01 rms(broyden)= 0.24838E+01
rms(prec ) = 0.25113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38010.56317595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16702315
PAW double counting = 19895.43255762 -19225.96111554
entropy T*S EENTRO = 0.00386042
eigenvalues EBANDS = -2706.90670294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03410384 eV
energy without entropy = -446.03796425 energy(sigma->0) = -446.03539064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1556722E+00 (-0.1575228E+01)
number of electron 326.0000130 magnetization
augmentation part 8.9184879 magnetization
Broyden mixing:
rms(total) = 0.10504E+01 rms(broyden)= 0.10502E+01
rms(prec ) = 0.10754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
1.1970 1.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38078.33115033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.01488129
PAW double counting = 28248.28348049 -27578.86974946
entropy T*S EENTRO = 0.00330442
eigenvalues EBANDS = -2645.08399186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.18977605 eV
energy without entropy = -446.19308047 energy(sigma->0) = -446.19087753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5012777E+00 (-0.1836407E+00)
number of electron 326.0000130 magnetization
augmentation part 9.1392082 magnetization
Broyden mixing:
rms(total) = 0.44830E+00 rms(broyden)= 0.44826E+00
rms(prec ) = 0.46174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
1.0394 1.0394 2.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38092.97833199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95026225
PAW double counting = 31604.74388753 -30935.08437619
entropy T*S EENTRO = 0.00317140
eigenvalues EBANDS = -2632.11656072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68849832 eV
energy without entropy = -445.69166973 energy(sigma->0) = -445.68955546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5103344E-01 (-0.5124939E-01)
number of electron 326.0000130 magnetization
augmentation part 9.1972554 magnetization
Broyden mixing:
rms(total) = 0.84610E-01 rms(broyden)= 0.84575E-01
rms(prec ) = 0.89930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
2.5007 1.0908 1.0908 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38139.53967463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08918390
PAW double counting = 34642.11263268 -33972.65129712
entropy T*S EENTRO = 0.00319409
eigenvalues EBANDS = -2589.44495321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63746489 eV
energy without entropy = -445.64065897 energy(sigma->0) = -445.63852958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8858492E-02 (-0.1252880E-01)
number of electron 326.0000130 magnetization
augmentation part 9.1535282 magnetization
Broyden mixing:
rms(total) = 0.49890E-01 rms(broyden)= 0.49850E-01
rms(prec ) = 0.53590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
2.4098 1.7437 0.9789 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38150.32845970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84655974
PAW double counting = 35030.20457701 -34360.70458180
entropy T*S EENTRO = 0.00318617
eigenvalues EBANDS = -2579.46105420
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64632338 eV
energy without entropy = -445.64950955 energy(sigma->0) = -445.64738544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4252777E-02 (-0.1972746E-02)
number of electron 326.0000130 magnetization
augmentation part 9.1669512 magnetization
Broyden mixing:
rms(total) = 0.18728E-01 rms(broyden)= 0.18711E-01
rms(prec ) = 0.22469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.5235 1.9618 0.9757 1.0818 1.0433 1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38149.34042474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72587090
PAW double counting = 34888.84611356 -34219.22186518
entropy T*S EENTRO = 0.00317288
eigenvalues EBANDS = -2580.45689298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65057616 eV
energy without entropy = -445.65374904 energy(sigma->0) = -445.65163378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2395823E-02 (-0.5549697E-03)
number of electron 326.0000130 magnetization
augmentation part 9.1700585 magnetization
Broyden mixing:
rms(total) = 0.11616E-01 rms(broyden)= 0.11611E-01
rms(prec ) = 0.14873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.7966 2.4588 0.9380 1.1037 1.1037 1.0434 1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38151.81120086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88217290
PAW double counting = 34886.95509299 -34217.32961387
entropy T*S EENTRO = 0.00317160
eigenvalues EBANDS = -2578.14604414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65297198 eV
energy without entropy = -445.65614358 energy(sigma->0) = -445.65402918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2482002E-02 (-0.3378281E-03)
number of electron 326.0000130 magnetization
augmentation part 9.1639460 magnetization
Broyden mixing:
rms(total) = 0.69151E-02 rms(broyden)= 0.69080E-02
rms(prec ) = 0.92875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.6887 2.3520 1.0271 1.0271 1.0762 1.0762 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.74276999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98869844
PAW double counting = 34866.70143196 -34197.06963628
entropy T*S EENTRO = 0.00316768
eigenvalues EBANDS = -2576.32979519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65545398 eV
energy without entropy = -445.65862166 energy(sigma->0) = -445.65650988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7891944E-03 (-0.5174762E-04)
number of electron 326.0000130 magnetization
augmentation part 9.1665184 magnetization
Broyden mixing:
rms(total) = 0.48844E-02 rms(broyden)= 0.48822E-02
rms(prec ) = 0.74115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
2.7791 2.2197 1.6253 1.0338 1.0338 1.1252 1.1252 0.9686 0.7428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.54386801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97857316
PAW double counting = 34860.42177107 -34190.79181583
entropy T*S EENTRO = 0.00316770
eigenvalues EBANDS = -2576.51752066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65624318 eV
energy without entropy = -445.65941088 energy(sigma->0) = -445.65729908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2031082E-02 (-0.5158524E-04)
number of electron 326.0000130 magnetization
augmentation part 9.1668104 magnetization
Broyden mixing:
rms(total) = 0.30919E-02 rms(broyden)= 0.30891E-02
rms(prec ) = 0.50227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
3.3872 2.4260 2.2468 0.9945 0.9945 1.0652 1.0652 1.1124 0.8933 0.7440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.92614320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00527144
PAW double counting = 34851.11044010 -34181.49138464
entropy T*S EENTRO = 0.00316756
eigenvalues EBANDS = -2576.15307492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.65827426 eV
energy without entropy = -445.66144182 energy(sigma->0) = -445.65933011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2355496E-02 (-0.4193930E-04)
number of electron 326.0000130 magnetization
augmentation part 9.1673127 magnetization
Broyden mixing:
rms(total) = 0.29649E-02 rms(broyden)= 0.29638E-02
rms(prec ) = 0.36926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
3.8166 2.5312 2.4703 1.0095 1.0095 1.0542 1.0542 1.0784 1.0784 0.9721
0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38154.01693806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01360934
PAW double counting = 34839.02884316 -34169.41105596
entropy T*S EENTRO = 0.00316626
eigenvalues EBANDS = -2576.07170389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66062976 eV
energy without entropy = -445.66379602 energy(sigma->0) = -445.66168518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1087998E-02 (-0.3026687E-04)
number of electron 326.0000130 magnetization
augmentation part 9.1687020 magnetization
Broyden mixing:
rms(total) = 0.19769E-02 rms(broyden)= 0.19749E-02
rms(prec ) = 0.23799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
4.2548 2.5534 2.4634 1.2569 1.2569 1.0188 1.0188 0.9822 0.9822 0.9922
0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.79810619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01007439
PAW double counting = 34844.82806710 -34175.20874179
entropy T*S EENTRO = 0.00316608
eigenvalues EBANDS = -2576.28962673
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66171775 eV
energy without entropy = -445.66488383 energy(sigma->0) = -445.66277311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5445829E-03 (-0.1403591E-04)
number of electron 326.0000130 magnetization
augmentation part 9.1681221 magnetization
Broyden mixing:
rms(total) = 0.20490E-02 rms(broyden)= 0.20473E-02
rms(prec ) = 0.22626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
5.2281 2.7499 2.1664 2.1664 1.0012 1.0012 1.0005 1.0005 1.0788 1.0788
1.0074 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.62817824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01177193
PAW double counting = 34854.73608529 -34185.11678277
entropy T*S EENTRO = 0.00316620
eigenvalues EBANDS = -2576.46177414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66226234 eV
energy without entropy = -445.66542854 energy(sigma->0) = -445.66331774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2375317E-03 (-0.3994484E-05)
number of electron 326.0000130 magnetization
augmentation part 9.1678755 magnetization
Broyden mixing:
rms(total) = 0.14302E-02 rms(broyden)= 0.14299E-02
rms(prec ) = 0.15658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
6.5402 3.0118 2.3713 2.3713 1.0616 1.0616 0.9530 0.9530 1.0083 1.0083
1.0156 1.0156 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.44611391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00813117
PAW double counting = 34856.95868170 -34187.33870563
entropy T*S EENTRO = 0.00316632
eigenvalues EBANDS = -2576.64110890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66249987 eV
energy without entropy = -445.66566619 energy(sigma->0) = -445.66355531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1255413E-03 (-0.4967329E-05)
number of electron 326.0000130 magnetization
augmentation part 9.1679847 magnetization
Broyden mixing:
rms(total) = 0.56406E-03 rms(broyden)= 0.56244E-03
rms(prec ) = 0.65077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
6.7185 3.0358 2.3740 2.3740 1.0502 1.0502 0.9868 0.9868 1.0059 1.0059
1.0553 1.0553 0.9437 0.8794 0.6974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.26376411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00525101
PAW double counting = 34858.03359831 -34188.41284104
entropy T*S EENTRO = 0.00316653
eigenvalues EBANDS = -2576.82148550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66262541 eV
energy without entropy = -445.66579194 energy(sigma->0) = -445.66368092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3903806E-04 (-0.6775253E-06)
number of electron 326.0000130 magnetization
augmentation part 9.1677677 magnetization
Broyden mixing:
rms(total) = 0.45763E-03 rms(broyden)= 0.45749E-03
rms(prec ) = 0.52959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
6.9293 3.1010 2.4708 2.2715 1.0564 1.0564 1.2443 1.2443 0.9620 0.9620
0.9423 0.9423 0.8879 0.8879 0.8949 0.8949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.20549731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00540774
PAW double counting = 34857.25322911 -34187.63269851
entropy T*S EENTRO = 0.00316651
eigenvalues EBANDS = -2576.87972137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66266445 eV
energy without entropy = -445.66583095 energy(sigma->0) = -445.66371995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3920570E-04 (-0.3159888E-06)
number of electron 326.0000130 magnetization
augmentation part 9.1677506 magnetization
Broyden mixing:
rms(total) = 0.30207E-03 rms(broyden)= 0.30199E-03
rms(prec ) = 0.36184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
7.3697 3.1275 2.4090 2.4090 1.8281 1.0373 1.0373 0.9872 0.9872 1.1655
1.1655 1.0379 1.0379 0.9383 0.9383 0.8015 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.12083222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00483340
PAW double counting = 34856.15301812 -34186.53226836
entropy T*S EENTRO = 0.00316647
eigenvalues EBANDS = -2576.96407045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66270365 eV
energy without entropy = -445.66587013 energy(sigma->0) = -445.66375914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3514354E-04 (-0.1984130E-06)
number of electron 326.0000130 magnetization
augmentation part 9.1677556 magnetization
Broyden mixing:
rms(total) = 0.19324E-03 rms(broyden)= 0.19316E-03
rms(prec ) = 0.23191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7485
7.6201 3.5899 2.6316 2.3091 2.3091 1.0635 1.0635 1.2215 1.2215 0.9636
0.9636 1.0098 1.0098 0.9537 0.9537 0.9509 0.8187 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38153.02324379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00423632
PAW double counting = 34854.42073367 -34184.80002400
entropy T*S EENTRO = 0.00316643
eigenvalues EBANDS = -2577.06105682
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66273880 eV
energy without entropy = -445.66590522 energy(sigma->0) = -445.66379427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1985587E-04 (-0.2341297E-06)
number of electron 326.0000130 magnetization
augmentation part 9.1677876 magnetization
Broyden mixing:
rms(total) = 0.11301E-03 rms(broyden)= 0.11284E-03
rms(prec ) = 0.13345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7582
7.8254 3.9664 2.8841 2.3052 2.3052 1.0514 1.0514 1.2262 1.2262 0.9876
0.9876 1.1183 1.1183 0.9213 0.9213 0.9320 0.9150 0.8313 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38152.94447020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00355682
PAW double counting = 34853.98514706 -34184.36461279
entropy T*S EENTRO = 0.00316641
eigenvalues EBANDS = -2577.13899534
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66275865 eV
energy without entropy = -445.66592506 energy(sigma->0) = -445.66381412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8225819E-05 (-0.1216163E-06)
number of electron 326.0000130 magnetization
augmentation part 9.1677876 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23441.91157519
-Hartree energ DENC = -38152.91214986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00374001
PAW double counting = 34854.20430541 -34184.58377485
entropy T*S EENTRO = 0.00316640
eigenvalues EBANDS = -2577.17150339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66276688 eV
energy without entropy = -445.66593328 energy(sigma->0) = -445.66382235
--------------------------------------------------------------------------------------------------------
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 -89.3080 2 -89.3438 3 -89.3043 4 -89.3245 5 -89.6513
6 -89.6089 7 -89.2235 8 -89.6602 9 -89.2212 10 -89.6543
11 -91.4956 12 -89.2661 13 -89.3174 14 -89.2855 15 -89.3820
16 -89.5985 17 -89.5921 18 -89.3487 19 -89.6539 20 -89.3756
21 -89.6647 22 -89.3008 23 -89.3690 24 -89.3095 25 -89.3276
26 -89.8343 27 -89.6041 28 -89.1862 29 -89.6638 30 -89.2212
31 -89.6548 32 -89.2766 33 -89.3240 34 -89.2788 35 -89.3720
36 -89.5169 37 -89.8350 38 -89.3843 39 -89.6490 40 -89.3998
41 -89.6620 42 -91.3507 43 -77.0021 44 -76.5051 45 -76.4740
46 -76.4753 47 -76.4442 48 -76.4054 49 -76.4746 50 -76.4791
51 -76.4997 52 -76.4762 53 -76.4662 54 -76.4746 55 -76.4896
56 -76.9054 57 -76.4791 58 -76.4701 59 -39.7098 60 -39.7847
61 -39.8139 62 -39.6972 63 -40.4084 64 -39.8155 65 -39.7882
66 -40.5442 67 -39.6361 68 -39.7942 69 -39.8125 70 -39.6994
71 -39.8128 72 -39.7814 73 -39.2200 74 -71.1136 75 -81.4867
76 -81.4315 77 -81.3112 78 -81.8856 79 -79.0513 80 -81.8639
E-fermi : -0.0665 XC(G=0): -5.5287 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2543 2.00000
2 -26.0657 2.00000
3 -25.7954 2.00000
4 -25.4876 2.00000
5 -25.3355 2.00000
6 -23.3540 2.00000
7 -21.2766 2.00000
8 -21.2060 2.00000
9 -21.1628 2.00000
10 -21.0937 2.00000
11 -20.9393 2.00000
12 -20.7766 2.00000
13 -20.6986 2.00000
14 -20.6849 2.00000
15 -20.6777 2.00000
16 -20.6751 2.00000
17 -20.6739 2.00000
18 -20.6701 2.00000
19 -20.6617 2.00000
20 -20.2387 2.00000
21 -20.1782 2.00000
22 -20.1371 2.00000
23 -16.5877 2.00000
24 -11.8919 2.00000
25 -11.2780 2.00000
26 -11.0899 2.00000
27 -10.8266 2.00000
28 -10.7744 2.00000
29 -10.6221 2.00000
30 -10.3778 2.00000
31 -10.3137 2.00000
32 -10.2113 2.00000
33 -10.0806 2.00000
34 -9.9033 2.00000
35 -9.8914 2.00000
36 -9.7574 2.00000
37 -9.7466 2.00000
38 -9.6722 2.00000
39 -9.6351 2.00000
40 -9.6100 2.00000
41 -9.5170 2.00000
42 -9.3537 2.00000
43 -9.1872 2.00000
44 -9.1782 2.00000
45 -9.1357 2.00000
46 -9.0869 2.00000
47 -8.9441 2.00000
48 -8.8829 2.00000
49 -8.8445 2.00000
50 -8.6440 2.00000
51 -8.6273 2.00000
52 -8.5638 2.00000
53 -8.3474 2.00000
54 -8.3378 2.00000
55 -8.1931 2.00000
56 -8.1366 2.00000
57 -8.1156 2.00000
58 -7.9866 2.00000
59 -7.8266 2.00000
60 -7.7464 2.00000
61 -7.6712 2.00000
62 -7.5455 2.00000
63 -7.4218 2.00000
64 -7.4083 2.00000
65 -7.3408 2.00000
66 -7.2785 2.00000
67 -7.1686 2.00000
68 -7.1393 2.00000
69 -7.1112 2.00000
70 -6.8168 2.00000
71 -6.7355 2.00000
72 -6.6544 2.00000
73 -6.6125 2.00000
74 -6.5618 2.00000
75 -6.4874 2.00000
76 -6.4318 2.00000
77 -6.3736 2.00000
78 -6.3430 2.00000
79 -6.3204 2.00000
80 -6.2998 2.00000
81 -6.2641 2.00000
82 -6.1718 2.00000
83 -6.1229 2.00000
84 -6.0528 2.00000
85 -6.0240 2.00000
86 -5.9061 2.00000
87 -5.8616 2.00000
88 -5.7718 2.00000
89 -5.6688 2.00000
90 -5.6022 2.00000
91 -5.4594 2.00000
92 -5.3710 2.00000
93 -5.3367 2.00000
94 -5.2301 2.00000
95 -5.2107 2.00000
96 -5.1575 2.00000
97 -5.0974 2.00000
98 -5.0654 2.00000
99 -4.9393 2.00000
100 -4.8356 2.00000
101 -4.7947 2.00000
102 -4.7325 2.00000
103 -4.6158 2.00000
104 -4.5336 2.00000
105 -4.5076 2.00000
106 -4.4956 2.00000
107 -4.4794 2.00000
108 -4.3758 2.00000
109 -4.3219 2.00000
110 -4.2742 2.00000
111 -4.2360 2.00000
112 -4.2057 2.00000
113 -4.1694 2.00000
114 -4.1646 2.00000
115 -4.1564 2.00000
116 -4.0817 2.00000
117 -4.0579 2.00000
118 -4.0292 2.00000
119 -3.9803 2.00000
120 -3.8954 2.00000
121 -3.8774 2.00000
122 -3.7351 2.00000
123 -3.6811 2.00000
124 -3.6171 2.00000
125 -3.5976 2.00000
126 -3.4011 2.00000
127 -3.3286 2.00000
128 -3.2611 2.00000
129 -3.2560 2.00000
130 -3.2240 2.00000
131 -3.1806 2.00000
132 -3.1611 2.00000
133 -3.1371 2.00000
134 -3.1006 2.00000
135 -3.0490 2.00000
136 -3.0160 2.00000
137 -2.9880 2.00000
138 -2.8039 2.00000
139 -2.7123 2.00000
140 -2.6807 2.00000
141 -2.2686 2.00000
142 -2.2408 2.00000
143 -2.1263 2.00000
144 -2.0081 2.00000
145 -1.8955 2.00000
146 -1.8821 2.00000
147 -1.8355 2.00000
148 -1.8301 2.00000
149 -1.7715 2.00000
150 -1.7620 2.00000
151 -1.7385 2.00000
152 -1.7217 2.00000
153 -1.7037 2.00000
154 -1.6831 2.00000
155 -1.4854 2.00000
156 -1.4411 2.00000
157 -1.4168 2.00000
158 -1.3305 2.00000
159 -1.2216 2.00000
160 -1.0056 2.00000
161 -0.8865 2.00000
162 -0.5594 2.00271
163 -0.2336 1.99714
164 0.7657 -0.00000
165 1.0921 -0.00000
166 1.1086 -0.00000
167 1.1139 -0.00000
168 1.1555 -0.00000
169 1.1708 -0.00000
170 1.2073 -0.00000
171 1.3129 -0.00000
172 1.3440 -0.00000
173 1.3648 -0.00000
174 1.4668 -0.00000
175 1.4888 -0.00000
176 1.6585 -0.00000
177 1.6925 -0.00000
178 1.8412 -0.00000
179 1.9286 -0.00000
180 1.9964 -0.00000
181 2.1257 -0.00000
182 2.1410 -0.00000
183 2.5146 -0.00000
184 2.5251 -0.00000
185 2.6195 -0.00000
186 2.6297 -0.00000
187 2.7276 -0.00000
188 2.7309 -0.00000
189 2.8208 -0.00000
190 2.8775 -0.00000
191 2.9046 -0.00000
192 2.9402 -0.00000
193 2.9447 -0.00000
194 2.9542 -0.00000
195 3.0010 -0.00000
196 3.2762 -0.00000
197 3.2935 -0.00000
198 3.3517 -0.00000
199 3.4283 -0.00000
200 3.5357 -0.00000
201 3.5980 -0.00000
202 3.6552 -0.00000
203 3.6851 -0.00000
204 3.7093 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.2443 2.00000
2 -26.0815 2.00000
3 -25.7869 2.00000
4 -25.4869 2.00000
5 -25.3360 2.00000
6 -23.3531 2.00000
7 -21.1164 2.00000
8 -21.1088 2.00000
9 -21.0732 2.00000
10 -21.0494 2.00000
11 -21.0475 2.00000
12 -21.0163 2.00000
13 -21.0144 2.00000
14 -20.9394 2.00000
15 -20.7783 2.00000
16 -20.6613 2.00000
17 -20.3585 2.00000
18 -20.3571 2.00000
19 -20.3193 2.00000
20 -20.3165 2.00000
21 -20.3068 2.00000
22 -20.2812 2.00000
23 -16.5864 2.00000
24 -11.3929 2.00000
25 -11.3523 2.00000
26 -11.0489 2.00000
27 -10.8930 2.00000
28 -10.7355 2.00000
29 -10.5103 2.00000
30 -10.4051 2.00000
31 -10.3896 2.00000
32 -10.3364 2.00000
33 -10.2658 2.00000
34 -10.1822 2.00000
35 -10.1052 2.00000
36 -10.0283 2.00000
37 -9.8798 2.00000
38 -9.8277 2.00000
39 -9.7923 2.00000
40 -9.7207 2.00000
41 -9.5617 2.00000
42 -9.2663 2.00000
43 -9.2200 2.00000
44 -9.1800 2.00000
45 -9.0447 2.00000
46 -8.9947 2.00000
47 -8.9874 2.00000
48 -8.9191 2.00000
49 -8.8754 2.00000
50 -8.8730 2.00000
51 -8.7072 2.00000
52 -8.5012 2.00000
53 -8.2764 2.00000
54 -8.2051 2.00000
55 -8.1661 2.00000
56 -7.9893 2.00000
57 -7.9823 2.00000
58 -7.9277 2.00000
59 -7.8654 2.00000
60 -7.7570 2.00000
61 -7.6530 2.00000
62 -7.6386 2.00000
63 -7.5553 2.00000
64 -7.4193 2.00000
65 -7.2038 2.00000
66 -7.0766 2.00000
67 -7.0167 2.00000
68 -7.0145 2.00000
69 -7.0031 2.00000
70 -6.9831 2.00000
71 -6.6631 2.00000
72 -6.6185 2.00000
73 -6.4570 2.00000
74 -6.3831 2.00000
75 -6.3238 2.00000
76 -6.2988 2.00000
77 -6.2902 2.00000
78 -6.1850 2.00000
79 -6.1551 2.00000
80 -6.0941 2.00000
81 -6.0497 2.00000
82 -5.9722 2.00000
83 -5.8506 2.00000
84 -5.7326 2.00000
85 -5.6591 2.00000
86 -5.5745 2.00000
87 -5.5331 2.00000
88 -5.5249 2.00000
89 -5.4429 2.00000
90 -5.4332 2.00000
91 -5.4257 2.00000
92 -5.2925 2.00000
93 -5.2767 2.00000
94 -5.1573 2.00000
95 -5.1163 2.00000
96 -4.9854 2.00000
97 -4.9537 2.00000
98 -4.9434 2.00000
99 -4.8769 2.00000
100 -4.8680 2.00000
101 -4.8472 2.00000
102 -4.8044 2.00000
103 -4.7038 2.00000
104 -4.6748 2.00000
105 -4.6023 2.00000
106 -4.5435 2.00000
107 -4.4970 2.00000
108 -4.4698 2.00000
109 -4.4334 2.00000
110 -4.4108 2.00000
111 -4.3947 2.00000
112 -4.3417 2.00000
113 -4.2975 2.00000
114 -4.2419 2.00000
115 -4.1697 2.00000
116 -4.1040 2.00000
117 -3.9993 2.00000
118 -3.9917 2.00000
119 -3.9463 2.00000
120 -3.9130 2.00000
121 -3.8749 2.00000
122 -3.8367 2.00000
123 -3.7366 2.00000
124 -3.6951 2.00000
125 -3.5210 2.00000
126 -3.5141 2.00000
127 -3.4991 2.00000
128 -3.4809 2.00000
129 -3.3874 2.00000
130 -3.3640 2.00000
131 -3.2629 2.00000
132 -3.2077 2.00000
133 -3.1798 2.00000
134 -3.1604 2.00000
135 -3.0747 2.00000
136 -3.0242 2.00000
137 -2.9541 2.00000
138 -2.9014 2.00000
139 -2.8299 2.00000
140 -2.8076 2.00000
141 -2.7587 2.00000
142 -2.6539 2.00000
143 -2.6270 2.00000
144 -2.6221 2.00000
145 -2.5901 2.00000
146 -2.4992 2.00000
147 -2.4522 2.00000
148 -2.3193 2.00000
149 -2.2541 2.00000
150 -1.8734 2.00000
151 -1.8524 2.00000
152 -1.7860 2.00000
153 -1.7758 2.00000
154 -1.7437 2.00000
155 -1.7237 2.00000
156 -1.5973 2.00000
157 -1.5569 2.00000
158 -1.4938 2.00000
159 -1.4811 2.00000
160 -1.4580 2.00000
161 -1.4214 2.00000
162 -1.2873 2.00000
163 -1.2777 2.00000
164 0.8201 -0.00000
165 0.8335 -0.00000
166 1.1220 -0.00000
167 1.3059 -0.00000
168 1.3227 -0.00000
169 1.9544 -0.00000
170 1.9935 -0.00000
171 2.0304 -0.00000
172 2.0642 -0.00000
173 2.0790 -0.00000
174 2.1119 -0.00000
175 2.2559 -0.00000
176 2.2675 -0.00000
177 2.4438 -0.00000
178 2.4682 -0.00000
179 2.5931 -0.00000
180 2.6002 -0.00000
181 2.7061 -0.00000
182 2.7228 -0.00000
183 2.8172 -0.00000
184 2.8354 -0.00000
185 2.8436 -0.00000
186 2.8641 -0.00000
187 2.8648 -0.00000
188 2.8791 -0.00000
189 3.0368 -0.00000
190 3.0580 -0.00000
191 3.1093 -0.00000
192 3.1206 -0.00000
193 3.2670 -0.00000
194 3.3079 -0.00000
195 3.7691 -0.00000
196 3.8021 -0.00000
197 3.8276 -0.00000
198 3.8430 -0.00000
199 3.8887 -0.00000
200 3.9186 -0.00000
201 3.9385 -0.00000
202 3.9465 -0.00000
203 4.0406 -0.00000
204 4.1046 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -26.2538 2.00000
2 -26.0652 2.00000
3 -25.7950 2.00000
4 -25.4872 2.00000
5 -25.3351 2.00000
6 -23.3536 2.00000
7 -21.2750 2.00000
8 -21.1890 2.00000
9 -21.1806 2.00000
10 -21.0967 2.00000
11 -20.9379 2.00000
12 -20.7770 2.00000
13 -20.6986 2.00000
14 -20.6848 2.00000
15 -20.6772 2.00000
16 -20.6746 2.00000
17 -20.6744 2.00000
18 -20.6703 2.00000
19 -20.6597 2.00000
20 -20.2162 2.00000
21 -20.1989 2.00000
22 -20.1374 2.00000
23 -16.5876 2.00000
24 -11.6475 2.00000
25 -11.6184 2.00000
26 -11.1253 2.00000
27 -11.0690 2.00000
28 -10.8011 2.00000
29 -10.5097 2.00000
30 -10.3060 2.00000
31 -10.1943 2.00000
32 -9.8834 2.00000
33 -9.8641 2.00000
34 -9.8143 2.00000
35 -9.7588 2.00000
36 -9.7326 2.00000
37 -9.7110 2.00000
38 -9.6428 2.00000
39 -9.6276 2.00000
40 -9.6207 2.00000
41 -9.6192 2.00000
42 -9.5140 2.00000
43 -9.3579 2.00000
44 -9.2111 2.00000
45 -9.2024 2.00000
46 -9.1041 2.00000
47 -9.0821 2.00000
48 -8.9451 2.00000
49 -8.8371 2.00000
50 -8.7826 2.00000
51 -8.7716 2.00000
52 -8.5713 2.00000
53 -8.3313 2.00000
54 -8.3156 2.00000
55 -8.2389 2.00000
56 -8.1787 2.00000
57 -8.1079 2.00000
58 -7.9614 2.00000
59 -7.7821 2.00000
60 -7.7615 2.00000
61 -7.7511 2.00000
62 -7.6765 2.00000
63 -7.6139 2.00000
64 -7.3672 2.00000
65 -7.3220 2.00000
66 -7.2632 2.00000
67 -7.0956 2.00000
68 -7.0548 2.00000
69 -6.7719 2.00000
70 -6.7565 2.00000
71 -6.6581 2.00000
72 -6.5908 2.00000
73 -6.4852 2.00000
74 -6.3836 2.00000
75 -6.3535 2.00000
76 -6.3383 2.00000
77 -6.3260 2.00000
78 -6.3213 2.00000
79 -6.3115 2.00000
80 -6.2659 2.00000
81 -6.2056 2.00000
82 -6.1878 2.00000
83 -6.1398 2.00000
84 -6.1187 2.00000
85 -5.9952 2.00000
86 -5.9633 2.00000
87 -5.9396 2.00000
88 -5.6867 2.00000
89 -5.6682 2.00000
90 -5.6499 2.00000
91 -5.6210 2.00000
92 -5.5005 2.00000
93 -5.3868 2.00000
94 -5.3079 2.00000
95 -5.1797 2.00000
96 -5.0416 2.00000
97 -4.9669 2.00000
98 -4.9494 2.00000
99 -4.9200 2.00000
100 -4.9135 2.00000
101 -4.8984 2.00000
102 -4.8814 2.00000
103 -4.7859 2.00000
104 -4.7706 2.00000
105 -4.7008 2.00000
106 -4.5968 2.00000
107 -4.5741 2.00000
108 -4.5149 2.00000
109 -4.4003 2.00000
110 -4.3283 2.00000
111 -4.2829 2.00000
112 -4.2791 2.00000
113 -4.2541 2.00000
114 -4.2041 2.00000
115 -4.1076 2.00000
116 -4.0698 2.00000
117 -4.0498 2.00000
118 -4.0164 2.00000
119 -3.9730 2.00000
120 -3.9511 2.00000
121 -3.9067 2.00000
122 -3.8676 2.00000
123 -3.7005 2.00000
124 -3.6034 2.00000
125 -3.1835 2.00000
126 -3.1767 2.00000
127 -3.1603 2.00000
128 -3.1436 2.00000
129 -3.1222 2.00000
130 -3.1136 2.00000
131 -3.0260 2.00000
132 -2.9978 2.00000
133 -2.9636 2.00000
134 -2.9620 2.00000
135 -2.9566 2.00000
136 -2.9194 2.00000
137 -2.8006 2.00000
138 -2.7317 2.00000
139 -2.6893 2.00000
140 -2.5008 2.00000
141 -2.4676 2.00000
142 -2.4233 2.00000
143 -2.3335 2.00000
144 -2.3039 2.00000
145 -2.2585 2.00000
146 -2.2253 2.00000
147 -2.2001 2.00000
148 -1.8285 2.00000
149 -1.7959 2.00000
150 -1.7746 2.00000
151 -1.7661 2.00000
152 -1.6578 2.00000
153 -1.6506 2.00000
154 -1.5105 2.00000
155 -1.4835 2.00000
156 -1.2421 2.00000
157 -1.1980 2.00000
158 -1.1377 2.00000
159 -1.1281 2.00000
160 -0.7965 2.00000
161 -0.7567 2.00001
162 -0.7060 2.00006
163 -0.6981 2.00008
164 0.7799 -0.00000
165 0.8599 -0.00000
166 1.1470 -0.00000
167 1.4059 -0.00000
168 1.4191 -0.00000
169 1.4683 -0.00000
170 1.4733 -0.00000
171 1.4856 -0.00000
172 1.5200 -0.00000
173 1.5395 -0.00000
174 1.5653 -0.00000
175 1.5834 -0.00000
176 1.6030 -0.00000
177 1.6308 -0.00000
178 1.6649 -0.00000
179 1.9151 -0.00000
180 1.9544 -0.00000
181 2.0937 -0.00000
182 2.1235 -0.00000
183 2.2152 -0.00000
184 2.2343 -0.00000
185 2.2983 -0.00000
186 2.3287 -0.00000
187 2.4145 -0.00000
188 2.4676 -0.00000
189 2.5381 -0.00000
190 2.5674 -0.00000
191 2.7924 -0.00000
192 2.8741 -0.00000
193 2.8961 -0.00000
194 2.9244 -0.00000
195 2.9483 -0.00000
196 2.9776 -0.00000
197 3.0390 -0.00000
198 3.0536 -0.00000
199 3.4020 -0.00000
200 3.4640 -0.00000
201 3.5664 -0.00000
202 3.5946 -0.00000
203 3.6312 -0.00000
204 3.6505 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -26.2443 2.00000
2 -26.0820 2.00000
3 -25.7871 2.00000
4 -25.4871 2.00000
5 -25.3362 2.00000
6 -23.3533 2.00000
7 -21.1102 2.00000
8 -21.1056 2.00000
9 -21.0853 2.00000
10 -21.0368 2.00000
11 -21.0336 2.00000
12 -21.0313 2.00000
13 -21.0288 2.00000
14 -20.9381 2.00000
15 -20.7792 2.00000
16 -20.6594 2.00000
17 -20.3446 2.00000
18 -20.3431 2.00000
19 -20.3328 2.00000
20 -20.3286 2.00000
21 -20.3070 2.00000
22 -20.2812 2.00000
23 -16.5864 2.00000
24 -11.2186 2.00000
25 -11.1791 2.00000
26 -11.1163 2.00000
27 -11.0870 2.00000
28 -10.9236 2.00000
29 -10.7588 2.00000
30 -10.5712 2.00000
31 -10.5572 2.00000
32 -10.4321 2.00000
33 -10.1805 2.00000
34 -10.0088 2.00000
35 -9.9969 2.00000
36 -9.8903 2.00000
37 -9.6611 2.00000
38 -9.4710 2.00000
39 -9.4148 2.00000
40 -9.3729 2.00000
41 -9.3611 2.00000
42 -9.3468 2.00000
43 -9.3318 2.00000
44 -9.3234 2.00000
45 -9.2479 2.00000
46 -9.0592 2.00000
47 -9.0115 2.00000
48 -8.9460 2.00000
49 -8.8857 2.00000
50 -8.8598 2.00000
51 -8.8575 2.00000
52 -8.8263 2.00000
53 -8.6484 2.00000
54 -8.4936 2.00000
55 -8.2504 2.00000
56 -7.8816 2.00000
57 -7.8207 2.00000
58 -7.7354 2.00000
59 -7.7214 2.00000
60 -7.7085 2.00000
61 -7.7033 2.00000
62 -7.6985 2.00000
63 -7.6334 2.00000
64 -7.5849 2.00000
65 -7.4652 2.00000
66 -7.3523 2.00000
67 -6.8210 2.00000
68 -6.6829 2.00000
69 -6.6267 2.00000
70 -6.5615 2.00000
71 -6.5406 2.00000
72 -6.4648 2.00000
73 -6.4172 2.00000
74 -6.3778 2.00000
75 -6.3716 2.00000
76 -6.3210 2.00000
77 -6.2516 2.00000
78 -6.2251 2.00000
79 -6.1809 2.00000
80 -6.1284 2.00000
81 -6.0850 2.00000
82 -6.0094 2.00000
83 -6.0003 2.00000
84 -5.9766 2.00000
85 -5.8768 2.00000
86 -5.7352 2.00000
87 -5.6719 2.00000
88 -5.6414 2.00000
89 -5.5821 2.00000
90 -5.4279 2.00000
91 -5.4053 2.00000
92 -5.2877 2.00000
93 -5.1688 2.00000
94 -5.1309 2.00000
95 -5.0491 2.00000
96 -5.0468 2.00000
97 -5.0023 2.00000
98 -4.9972 2.00000
99 -4.8714 2.00000
100 -4.8248 2.00000
101 -4.7447 2.00000
102 -4.6889 2.00000
103 -4.6698 2.00000
104 -4.6554 2.00000
105 -4.6458 2.00000
106 -4.6163 2.00000
107 -4.5977 2.00000
108 -4.5431 2.00000
109 -4.4932 2.00000
110 -4.4436 2.00000
111 -4.3879 2.00000
112 -4.3118 2.00000
113 -4.1897 2.00000
114 -3.9834 2.00000
115 -3.8846 2.00000
116 -3.8605 2.00000
117 -3.8419 2.00000
118 -3.8415 2.00000
119 -3.8101 2.00000
120 -3.8026 2.00000
121 -3.6647 2.00000
122 -3.6450 2.00000
123 -3.6140 2.00000
124 -3.6092 2.00000
125 -3.5733 2.00000
126 -3.5558 2.00000
127 -3.5393 2.00000
128 -3.5238 2.00000
129 -3.4533 2.00000
130 -3.4453 2.00000
131 -3.3815 2.00000
132 -3.3517 2.00000
133 -3.1824 2.00000
134 -3.1805 2.00000
135 -3.1791 2.00000
136 -3.1613 2.00000
137 -3.1540 2.00000
138 -3.1456 2.00000
139 -2.9589 2.00000
140 -2.8832 2.00000
141 -2.8463 2.00000
142 -2.8175 2.00000
143 -2.7367 2.00000
144 -2.4797 2.00000
145 -2.4613 2.00000
146 -2.4013 2.00000
147 -2.3956 2.00000
148 -2.1293 2.00000
149 -2.1168 2.00000
150 -2.0597 2.00000
151 -2.0287 2.00000
152 -1.9988 2.00000
153 -1.9879 2.00000
154 -1.9741 2.00000
155 -1.9466 2.00000
156 -1.5031 2.00000
157 -1.4854 2.00000
158 -1.3967 2.00000
159 -1.3826 2.00000
160 -1.3066 2.00000
161 -1.2851 2.00000
162 -1.2744 2.00000
163 -1.2532 2.00000
164 1.1253 -0.00000
165 1.5919 -0.00000
166 1.6137 -0.00000
167 1.6341 -0.00000
168 1.6523 -0.00000
169 1.6606 -0.00000
170 1.6736 -0.00000
171 1.6791 -0.00000
172 1.6884 -0.00000
173 1.7920 -0.00000
174 1.7949 -0.00000
175 1.8507 -0.00000
176 1.8586 -0.00000
177 2.2043 -0.00000
178 2.2228 -0.00000
179 2.2426 -0.00000
180 2.2583 -0.00000
181 2.5786 -0.00000
182 2.5859 -0.00000
183 2.5918 -0.00000
184 2.6119 -0.00000
185 3.0882 -0.00000
186 3.1078 -0.00000
187 3.1561 -0.00000
188 3.1717 -0.00000
189 3.1862 -0.00000
190 3.2059 -0.00000
191 3.2377 -0.00000
192 3.3259 -0.00000
193 3.5774 -0.00000
194 3.6101 -0.00000
195 3.6175 -0.00000
196 3.6312 -0.00000
197 3.7191 -0.00000
198 3.7667 -0.00000
199 3.7792 -0.00000
200 3.8086 -0.00000
201 4.1943 -0.00000
202 4.2317 -0.00000
203 4.2592 -0.00000
204 4.2862 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.130 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.252 0.002 0.001 0.000 0.004 0.002 0.000
0.002 0.002 4.286 -0.000 -0.000 7.992 -0.001 -0.000
0.001 0.001 -0.000 4.286 -0.000 -0.001 7.992 -0.000
0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.992
0.003 0.004 7.992 -0.001 -0.000 14.912 -0.001 -0.000
0.001 0.002 -0.001 7.992 -0.000 -0.001 14.912 -0.000
0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
total augmentation occupancy for first ion, spin component: 1
5.535 -2.065 -0.005 0.030 -0.003 0.005 -0.009 0.001
-2.065 0.883 -0.015 -0.031 0.002 0.001 0.007 -0.001
-0.005 -0.015 2.966 0.007 0.006 -0.663 0.003 -0.002
0.030 -0.031 0.007 2.892 0.007 0.003 -0.649 -0.002
-0.003 0.002 0.006 0.007 2.899 -0.002 -0.002 -0.642
0.005 0.001 -0.663 0.003 -0.002 0.157 -0.001 0.001
-0.009 0.007 0.003 -0.649 -0.002 -0.001 0.153 0.001
0.001 -0.001 -0.002 -0.002 -0.642 0.001 0.001 0.151
------------------------ 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 29673.17948-35094.68768 28863.35418 74.49981 -38.21256 -46.18817
Hartree 34062.87093-28786.94303 32876.88790 19.77647 -1.67532 14.38450
E(xc) -1328.72871 -1329.91624 -1327.50752 0.25215 -0.07189 -0.19347
Local -67993.27575 59611.20030-65966.73298 -90.53998 30.18361 12.54446
n-local 904.46152 905.84979 906.26791 0.30484 -1.91487 -1.29327
augment -25.38777 -19.52300 -23.40690 -0.53131 0.85605 2.97838
Kinetic 4562.53996 4550.46965 4506.30873 -4.27875 10.46800 17.20272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2163257 -18.9935614 -20.2720149 -0.5167770 -0.3669865 -0.5648390
in kB 0.1647877 -14.4684820 -15.4423532 -0.3936586 -0.2795546 -0.4302702
external PRESSURE = -9.9153492 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.260E+00 0.144E+03 0.319E+01 0.248E+00 -.145E+03 -.344E+01 0.131E-01 0.595E+00 0.279E+00 -.201E-05 -.117E-03 0.310E-04
-.631E-01 0.861E+02 -.230E+01 0.422E-01 -.865E+02 0.177E+01 0.149E-01 0.396E+00 0.503E+00 -.139E-05 -.505E-04 -.251E-04
-.163E+00 0.145E+03 -.249E+01 0.139E+00 -.145E+03 0.277E+01 0.246E-01 0.535E+00 -.289E+00 -.171E-05 -.131E-03 0.870E-05
0.421E+00 0.908E+02 -.192E+00 -.459E+00 -.905E+02 0.375E+00 0.288E-01 -.316E+00 -.137E+00 -.467E-05 -.298E-04 -.494E-05
0.289E+01 -.332E+02 0.568E+02 -.212E+01 0.325E+02 -.590E+02 -.764E+00 0.666E+00 0.207E+01 0.114E-05 -.271E-05 0.315E-04
0.123E+02 -.395E+02 -.293E+02 -.124E+02 0.381E+02 0.311E+02 0.166E+00 0.146E+01 -.184E+01 0.490E-05 -.577E-04 0.841E-04
-.688E+00 0.280E+02 0.208E+01 0.668E+00 -.277E+02 -.244E+01 0.227E-01 -.287E+00 0.336E+00 -.941E-05 0.160E-04 0.120E-04
-.279E+01 0.212E+03 0.510E+02 0.278E+01 -.211E+03 -.526E+02 0.133E-01 -.111E+01 0.162E+01 -.429E-05 0.729E-04 -.129E-03
0.232E+01 0.300E+02 -.362E+00 -.222E+01 -.295E+02 0.744E+00 -.109E+00 -.508E+00 -.453E+00 0.546E-05 0.257E-04 0.261E-05
-.271E+01 0.214E+03 -.495E+02 0.271E+01 -.213E+03 0.511E+02 -.196E-02 -.133E+01 -.162E+01 0.358E-05 0.378E-04 -.228E-04
0.546E+01 -.339E+03 0.256E+02 -.430E+01 0.336E+03 -.267E+02 -.140E+01 0.264E+01 0.113E+01 -.275E-03 0.275E-04 0.135E-03
-.425E+00 0.144E+03 0.296E+01 0.401E+00 -.144E+03 -.310E+01 0.312E-01 0.207E+00 0.168E+00 -.188E-05 -.577E-04 -.301E-04
-.360E+00 0.900E+02 0.758E+00 0.383E+00 -.896E+02 -.908E+00 -.209E-01 -.432E+00 0.952E-01 -.138E-05 -.151E-04 0.135E-04
-.235E+00 0.142E+03 -.448E+01 0.207E+00 -.143E+03 0.446E+01 0.346E-01 0.406E+00 -.128E-01 -.236E-05 -.464E-04 -.153E-04
0.311E+00 0.830E+02 0.297E+01 -.364E+00 -.835E+02 -.224E+01 0.448E-01 0.457E+00 -.686E+00 -.979E-06 -.341E-04 0.203E-04
-.397E+01 -.435E+02 0.343E+02 0.403E+01 0.423E+02 -.361E+02 -.771E-01 0.114E+01 0.178E+01 0.152E-05 -.507E-04 -.808E-04
0.213E+02 -.261E+02 -.352E+02 -.208E+02 0.261E+02 0.381E+02 -.417E+00 0.123E+00 -.294E+01 0.367E-04 0.115E-03 -.696E-04
-.598E+00 0.294E+02 0.827E+00 0.725E+00 -.288E+02 -.929E+00 -.136E+00 -.592E+00 0.144E+00 0.179E-05 0.938E-04 -.534E-05
-.277E+01 0.215E+03 0.500E+02 0.277E+01 -.213E+03 -.516E+02 0.922E-03 -.136E+01 0.163E+01 -.403E-05 0.111E-03 0.833E-04
0.262E+01 0.225E+02 -.415E+01 -.265E+01 -.222E+02 0.410E+01 0.142E-01 -.369E+00 0.456E-01 0.135E-06 0.847E-04 -.143E-04
-.276E+01 0.212E+03 -.515E+02 0.277E+01 -.211E+03 0.533E+02 -.490E-02 -.108E+01 -.176E+01 0.618E-06 0.175E-03 0.103E-03
-.196E+00 0.145E+03 0.315E+01 0.171E+00 -.145E+03 -.343E+01 0.293E-01 0.520E+00 0.311E+00 0.120E-05 -.116E-03 0.290E-04
-.104E-01 0.867E+02 -.209E+01 -.708E-02 -.871E+02 0.158E+01 0.336E-01 0.338E+00 0.441E+00 0.176E-05 -.468E-04 -.250E-04
-.387E+00 0.144E+03 -.256E+01 0.354E+00 -.145E+03 0.283E+01 0.354E-01 0.577E+00 -.284E+00 -.113E-05 -.131E-03 0.745E-05
-.160E+00 0.904E+02 -.141E+00 0.255E+00 -.901E+02 0.317E+00 -.775E-01 -.324E+00 -.137E+00 0.471E-05 -.234E-04 -.953E-05
-.292E+01 -.516E+01 0.488E+02 0.309E+01 0.284E+01 -.525E+02 -.202E+00 0.240E+01 0.366E+01 0.120E-05 -.766E-04 -.466E-04
-.930E+01 -.432E+02 -.322E+02 0.921E+01 0.419E+02 0.340E+02 0.213E-01 0.134E+01 -.176E+01 -.463E-05 -.703E-04 0.902E-04
0.527E+00 0.330E+02 0.394E+00 -.539E+00 -.322E+02 -.106E+01 0.317E-01 -.829E+00 0.717E+00 0.922E-05 0.284E-04 0.845E-05
-.263E+01 0.212E+03 0.507E+02 0.261E+01 -.211E+03 -.524E+02 0.123E-01 -.109E+01 0.169E+01 0.317E-05 0.885E-04 -.151E-03
-.183E+01 0.291E+02 -.179E+01 0.181E+01 -.287E+02 0.208E+01 0.323E-01 -.387E+00 -.321E+00 -.306E-05 0.221E-04 -.237E-05
-.271E+01 0.213E+03 -.496E+02 0.269E+01 -.212E+03 0.512E+02 0.132E-01 -.131E+01 -.162E+01 -.271E-05 0.173E-04 -.340E-04
-.158E+00 0.144E+03 0.334E+01 0.118E+00 -.145E+03 -.339E+01 0.376E-01 0.246E+00 0.896E-01 0.520E-06 -.626E-04 -.262E-04
0.526E+00 0.904E+02 0.998E+00 -.509E+00 -.901E+02 -.112E+01 -.185E-01 -.323E+00 0.652E-01 0.247E-05 -.144E-04 0.153E-04
-.250E+00 0.143E+03 -.393E+01 0.234E+00 -.144E+03 0.399E+01 0.159E-01 0.372E+00 -.948E-01 0.106E-06 -.507E-04 -.130E-04
-.418E+00 0.854E+02 0.216E+01 0.439E+00 -.858E+02 -.152E+01 -.758E-02 0.444E+00 -.579E+00 -.225E-06 -.341E-04 0.233E-04
0.834E+01 -.310E+02 0.289E+02 -.892E+01 0.297E+02 -.307E+02 0.664E+00 0.136E+01 0.186E+01 -.380E-05 0.312E-04 -.411E-04
-.849E+01 -.628E+01 -.455E+02 0.867E+01 0.399E+01 0.493E+02 -.118E+00 0.228E+01 -.381E+01 -.785E-05 -.115E-03 0.702E-04
0.142E+01 0.321E+02 -.323E-01 -.140E+01 -.317E+02 0.340E-01 -.852E-02 -.292E+00 0.338E-01 0.103E-05 0.798E-04 -.268E-05
-.278E+01 0.215E+03 0.500E+02 0.277E+01 -.213E+03 -.516E+02 0.108E-01 -.137E+01 0.163E+01 0.293E-05 0.101E-03 0.863E-04
-.242E+01 0.298E+02 -.179E+01 0.238E+01 -.296E+02 0.168E+01 0.520E-01 -.173E+00 0.101E+00 0.132E-05 0.783E-04 -.829E-05
-.271E+01 0.213E+03 -.515E+02 0.269E+01 -.212E+03 0.532E+02 0.162E-01 -.114E+01 -.167E+01 -.274E-05 0.172E-03 0.975E-04
0.135E+02 -.337E+03 -.517E+02 -.134E+02 0.335E+03 0.529E+02 -.183E+00 0.199E+01 -.121E+01 0.182E-03 0.234E-04 -.171E-03
-.125E+02 -.175E+03 0.256E+02 0.186E+02 0.163E+03 -.934E+01 -.621E+01 0.109E+02 -.165E+02 -.947E-04 0.131E-03 0.401E-04
0.172E+01 -.449E+03 0.532E+00 0.203E+02 0.470E+03 0.642E+01 -.221E+02 -.215E+02 -.692E+01 0.467E-04 -.317E-03 0.223E-03
0.259E+02 0.626E+03 0.501E+02 -.494E+02 -.647E+03 -.566E+02 0.236E+02 0.210E+02 0.657E+01 0.591E-04 0.708E-03 -.412E-03
0.261E+02 0.628E+03 -.500E+02 -.499E+02 -.649E+03 0.567E+02 0.238E+02 0.210E+02 -.672E+01 0.106E-04 0.969E-04 0.520E-04
-.836E+01 -.435E+03 0.714E+01 0.313E+02 0.455E+03 -.143E+02 -.230E+02 -.205E+02 0.718E+01 -.840E-05 -.263E-03 -.220E-03
-.122E+02 -.372E+03 -.109E+03 0.464E+02 0.383E+03 0.116E+03 -.343E+02 -.109E+02 -.743E+01 0.190E-03 0.512E-04 -.127E-03
0.262E+02 0.628E+03 0.506E+02 -.500E+02 -.648E+03 -.572E+02 0.238E+02 0.210E+02 0.661E+01 -.556E-05 0.226E-03 0.240E-03
0.258E+02 0.621E+03 -.504E+02 -.494E+02 -.642E+03 0.564E+02 0.237E+02 0.204E+02 -.607E+01 0.359E-04 0.849E-03 0.118E-03
0.222E+02 -.278E+03 0.348E+02 -.464E+02 0.274E+03 -.865E+01 0.243E+02 0.485E+01 -.261E+02 0.558E-05 -.624E-05 0.152E-03
-.471E+02 -.454E+03 -.157E+02 0.685E+02 0.476E+03 0.225E+02 -.214E+02 -.223E+02 -.683E+01 -.425E-04 -.315E-03 0.208E-03
0.258E+02 0.626E+03 0.502E+02 -.493E+02 -.647E+03 -.568E+02 0.235E+02 0.211E+02 0.652E+01 0.390E-04 0.741E-03 -.409E-03
0.260E+02 0.627E+03 -.498E+02 -.498E+02 -.648E+03 0.565E+02 0.237E+02 0.209E+02 -.665E+01 -.184E-04 0.894E-04 0.635E-04
-.398E+02 -.458E+03 0.932E+01 0.620E+02 0.479E+03 -.162E+02 -.222E+02 -.208E+02 0.692E+01 -.244E-04 -.310E-03 -.242E-03
-.861E+01 -.193E+03 -.354E+02 0.670E+01 0.183E+03 0.202E+02 0.187E+01 0.991E+01 0.152E+02 0.367E-04 0.816E-04 -.347E-04
0.260E+02 0.627E+03 0.508E+02 -.498E+02 -.648E+03 -.574E+02 0.238E+02 0.209E+02 0.660E+01 -.149E-04 0.267E-03 0.241E-03
0.260E+02 0.624E+03 -.506E+02 -.496E+02 -.644E+03 0.568E+02 0.236E+02 0.207E+02 -.617E+01 0.340E-04 0.876E-03 0.112E-03
0.399E+02 -.832E+02 0.328E+02 -.449E+02 0.840E+02 -.373E+02 0.504E+01 -.730E+00 0.456E+01 -.228E-06 -.836E-04 0.462E-06
-.412E+02 0.109E+03 -.312E+02 0.465E+02 -.110E+03 0.359E+02 -.527E+01 0.757E+00 -.469E+01 -.118E-04 0.156E-03 -.512E-04
-.416E+02 0.110E+03 0.314E+02 0.469E+02 -.111E+03 -.361E+02 -.529E+01 0.820E+00 0.472E+01 0.474E-04 0.377E-04 -.179E-04
0.428E+02 -.852E+02 -.291E+02 -.481E+02 0.862E+02 0.336E+02 0.523E+01 -.103E+01 -.444E+01 0.494E-04 -.759E-04 -.443E-04
0.558E+02 -.984E+02 0.112E+02 -.619E+02 0.102E+03 -.152E+02 0.605E+01 -.397E+01 0.400E+01 0.305E-04 -.172E-04 -.364E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.529E+01 0.823E+00 -.471E+01 0.217E-04 0.498E-04 0.559E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.835E+00 0.466E+01 0.838E-05 0.156E-03 -.215E-04
-.344E+02 -.121E+03 0.342E+02 0.391E+02 0.127E+03 -.354E+02 -.490E+01 -.630E+01 0.122E+01 0.780E-04 0.258E-04 0.524E-04
0.364E+02 -.799E+02 0.308E+02 -.415E+02 0.806E+02 -.352E+02 0.504E+01 -.636E+00 0.445E+01 -.385E-04 -.652E-04 -.256E-04
-.413E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.807E+00 -.469E+01 0.132E-04 0.148E-03 -.316E-04
-.415E+02 0.110E+03 0.313E+02 0.468E+02 -.110E+03 -.360E+02 -.529E+01 0.820E+00 0.472E+01 0.285E-04 0.387E-04 -.584E-05
0.354E+02 -.843E+02 -.332E+02 -.405E+02 0.852E+02 0.377E+02 0.506E+01 -.869E+00 -.455E+01 -.243E-04 -.754E-04 -.276E-05
-.416E+02 0.110E+03 -.313E+02 0.469E+02 -.110E+03 0.360E+02 -.529E+01 0.807E+00 -.472E+01 0.215E-04 0.448E-04 0.563E-04
-.411E+02 0.109E+03 0.307E+02 0.464E+02 -.110E+03 -.353E+02 -.526E+01 0.795E+00 0.467E+01 0.379E-05 0.160E-03 -.225E-04
0.119E+02 -.476E+02 -.269E+01 -.119E+02 0.406E+02 0.183E+01 -.713E-01 0.752E+01 0.845E+00 0.109E-04 -.183E-03 -.162E-04
0.968E+02 -.522E+03 -.828E+02 -.109E+03 0.533E+03 0.955E+02 0.131E+02 -.113E+02 -.130E+02 -.738E-04 -.453E-03 0.257E-04
-.236E+03 -.781E+03 -.115E+03 0.280E+03 0.799E+03 0.108E+03 -.443E+02 -.178E+02 0.746E+01 0.343E-03 -.736E-03 -.271E-03
0.467E+02 -.808E+03 0.358E+03 -.477E+02 0.829E+03 -.403E+03 0.123E+01 -.212E+02 0.454E+02 0.370E-04 -.876E-03 0.571E-03
0.659E+02 -.799E+03 -.342E+03 -.816E+02 0.819E+03 0.385E+03 0.155E+02 -.199E+02 -.429E+02 -.147E-03 -.750E-03 -.256E-03
0.178E+03 -.762E+03 -.696E+01 -.217E+03 0.776E+03 0.230E+02 0.393E+02 -.140E+02 -.160E+02 -.297E-03 -.464E-03 0.320E-03
0.366E+02 -.818E+03 -.521E+02 -.372E+02 0.868E+03 0.576E+02 0.553E+00 -.504E+02 -.557E+01 0.807E-04 -.828E-03 -.910E-04
-.226E+03 -.826E+03 0.309E+03 0.254E+03 0.838E+03 -.336E+03 -.281E+02 -.118E+02 0.267E+02 0.105E-03 -.935E-03 0.211E-03
-----------------------------------------------------------------------------------------------
-.608E+02 0.434E+02 0.265E+02 0.000E+00 -.227E-11 0.568E-13 0.608E+02 -.433E+02 -.264E+02 0.468E-03 -.175E-02 0.428E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50766 7.79289 0.68591 0.000983 0.011068 0.026005
6.51226 9.75555 4.81474 -0.006494 -0.015177 -0.031708
0.76033 7.78914 2.08593 -0.000114 -0.005212 -0.012920
0.76060 9.71571 3.44962 -0.010111 -0.007165 0.044960
6.56197 13.68059 4.73711 0.007294 -0.041011 -0.045110
0.78219 13.60946 3.32804 0.050411 0.007748 0.031917
6.51818 11.62532 0.70577 0.001586 0.025859 -0.027220
6.47812 5.81940 4.79087 0.002645 -0.004309 -0.013569
0.76313 11.61510 2.08367 -0.011657 -0.022666 -0.072076
0.72977 5.80111 3.40348 0.002155 0.008458 0.014403
2.44380 16.59624 5.64877 -0.244457 0.256957 0.040907
6.50976 7.80122 6.12647 0.006473 -0.009993 0.028927
6.51250 9.73082 10.16995 0.001315 -0.003618 -0.055828
0.76270 7.82936 7.51861 0.005889 -0.007055 -0.034120
0.76742 9.81598 8.80777 -0.009171 -0.033045 0.041041
6.52364 13.62719 10.27171 -0.018891 0.017539 0.008559
0.80759 13.72896 8.96333 0.076347 0.049654 -0.044422
6.52202 11.74123 6.10740 -0.010279 -0.000105 0.040265
6.47825 5.80038 10.21380 0.004453 0.007190 -0.010253
0.76525 11.81799 7.50637 -0.014017 -0.061442 -0.000263
0.73259 5.82794 8.83268 0.004295 0.009340 0.010425
2.67550 7.79200 0.68585 0.003922 -0.012374 0.032216
2.67516 9.76864 4.81215 0.015525 -0.068394 -0.073654
4.59099 7.79659 2.08694 0.001023 0.002494 -0.012677
4.59687 9.72454 3.45370 0.016498 0.003029 0.038889
2.71780 13.62135 4.65965 -0.035729 0.081488 0.040125
4.66518 13.63891 3.34396 -0.067570 0.021924 0.081646
2.69472 11.60432 0.74496 0.019448 -0.011069 0.047889
2.64572 5.81886 4.78904 -0.002315 0.003809 -0.015304
4.61880 11.63225 2.09518 0.020818 -0.005162 -0.026539
4.56217 5.80797 3.40463 0.000868 0.005992 0.007539
2.67382 7.80717 6.11947 -0.002637 -0.033237 0.036320
2.68033 9.73195 10.17918 -0.001849 -0.013211 -0.056673
4.58977 7.81114 7.51120 -0.000250 -0.006837 -0.036436
4.59285 9.78280 8.80995 0.012929 -0.013632 0.058140
2.69289 13.57798 10.32662 0.082829 0.039834 -0.003007
4.58251 13.65369 8.93517 0.061913 -0.008418 0.028151
2.67625 11.74356 6.11434 0.008481 0.032894 0.034831
2.64785 5.79974 10.21545 0.000235 -0.002021 -0.011923
4.59946 11.75765 7.48770 0.009989 0.022479 -0.001469
4.56214 5.81833 8.83043 0.000302 -0.005123 0.016519
4.60517 16.68325 8.00064 -0.092622 0.106635 0.032582
2.69875 15.01996 5.61341 -0.088154 -0.208134 -0.203351
0.84987 14.94782 2.29656 -0.011510 -0.049975 0.027823
2.56494 4.51293 5.85857 -0.002880 0.023050 0.008306
0.64633 4.48758 2.34292 0.002237 0.019263 -0.002638
2.79560 14.92188 0.50734 0.021793 -0.020698 0.034810
1.09726 15.24274 8.29968 -0.166545 -0.288961 -0.003189
2.56310 4.49057 0.44324 0.001764 0.010056 0.003174
0.64905 4.53927 7.74256 0.000869 0.021800 -0.001772
6.57169 14.99198 5.78051 0.130287 0.122385 -0.016077
4.70174 14.97625 2.31476 0.023642 -0.051709 0.016193
6.39450 4.51486 5.86180 0.001771 0.009684 0.003933
4.48048 4.49658 2.34156 0.001936 0.015130 -0.001308
6.59326 14.95375 0.47919 0.016767 0.009225 -0.013116
4.54612 15.08265 8.04900 -0.045548 -0.063935 0.024669
6.39534 4.49099 0.44143 0.003678 0.014082 0.000075
4.47998 4.52535 7.74584 0.002668 0.012617 -0.002666
0.09205 15.02197 1.63145 -0.021706 0.037735 0.005184
7.15326 4.43914 6.51677 0.002843 -0.001749 -0.000330
1.40343 4.40371 1.68844 0.001850 0.002724 0.003522
2.02276 15.03805 1.14438 -0.005923 0.008524 0.010669
0.36630 15.68515 7.83116 -0.063166 0.067009 0.021376
7.15262 4.40668 1.09575 0.000033 0.000725 -0.002440
1.40986 4.45217 7.09116 0.002727 0.004700 0.002571
7.17994 15.73952 5.60633 -0.213710 -0.087036 -0.018007
3.93509 15.03655 1.65520 -0.008872 0.017513 -0.000195
3.32335 4.43045 6.51266 0.003995 0.006982 -0.000336
5.23772 4.41260 1.68718 -0.000073 -0.000046 0.002356
5.83564 15.04740 1.14050 -0.020403 0.002934 0.007972
3.32040 4.40846 1.09775 0.001372 0.000452 -0.002013
5.23973 4.44407 7.09230 0.002857 -0.001606 0.002266
3.29478 19.11326 7.12421 0.015236 0.555590 -0.021315
3.63106 17.39086 6.67974 0.518247 0.105948 -0.195035
6.08557 17.20846 7.76088 0.139280 -0.062377 0.128785
2.41677 17.25267 4.20666 0.216577 0.017610 -0.040911
4.09663 17.30785 9.36781 -0.145342 0.022426 -0.047686
0.97704 16.95158 6.21591 0.114688 -0.066966 0.004709
3.28233 20.07564 7.23351 -0.048523 -0.509634 -0.008384
4.67008 17.69089 5.64844 -0.275225 -0.019452 0.115286
-----------------------------------------------------------------------------------
total drift: 0.047083 0.046522 0.052292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6627668784 eV
energy without entropy= -445.6659332825 energy(sigma->0) = -445.66382235
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.926 0.057 1.706
2 0.722 0.931 0.062 1.715
3 0.723 0.927 0.057 1.707
4 0.722 0.935 0.063 1.720
5 0.705 0.925 0.156 1.785
6 0.707 0.932 0.150 1.790
7 0.724 0.942 0.060 1.726
8 0.706 0.915 0.147 1.768
9 0.723 0.947 0.061 1.731
10 0.706 0.916 0.147 1.770
11 0.630 0.956 0.488 2.075
12 0.724 0.929 0.058 1.711
13 0.722 0.933 0.062 1.718
14 0.724 0.924 0.057 1.706
15 0.722 0.921 0.060 1.704
16 0.709 0.926 0.149 1.784
17 0.706 0.924 0.154 1.785
18 0.723 0.929 0.057 1.709
19 0.706 0.917 0.148 1.771
20 0.724 0.920 0.056 1.699
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.708
23 0.722 0.930 0.061 1.713
24 0.723 0.925 0.057 1.706
25 0.722 0.933 0.062 1.718
26 0.709 0.910 0.147 1.766
27 0.708 0.928 0.150 1.786
28 0.723 0.951 0.061 1.735
29 0.706 0.915 0.147 1.768
30 0.723 0.944 0.060 1.728
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.709
35 0.722 0.927 0.061 1.709
36 0.708 0.939 0.151 1.798
37 0.706 0.909 0.151 1.766
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.148 1.769
42 0.627 0.954 0.490 2.071
43 1.239 2.969 0.006 4.213
44 1.248 2.931 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.930 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.250 2.929 0.010 4.189
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.934 0.010 4.190
52 1.248 2.931 0.009 4.188
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.973 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.143
74 1.004 2.029 0.017 3.050
75 1.474 3.753 0.006 5.233
76 1.475 3.749 0.006 5.230
77 1.476 3.747 0.006 5.229
78 1.473 3.754 0.005 5.232
79 1.472 3.741 0.007 5.220
80 1.495 3.627 0.008 5.131
--------------------------------------------------
tot 61.81 110.45 4.99 177.25
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 714.001
User time (sec): 712.425
System time (sec): 1.576
Elapsed time (sec): 714.083
Maximum memory used (kb): 1562836.
Average memory used (kb): N/A
Minor page faults: 153376
Major page faults: 0
Voluntary context switches: 7481