iterations/neb0_image07_iter14_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.06.30 23:57:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 43 1.64 35 1.65 39 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.598 0.617- 39 1.63 94 1.63 99 1.63 51 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.652- 97 1.64 92 1.66 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.216 0.652- 95 1.63 78 1.63 96 1.65 76 1.68
31 0.591 0.506 0.717- 100 1.67 95 1.70 92 1.72 101 1.86
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.305 0.188 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.356 0.442 0.596- 10 1.63 7 1.66
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.687 0.562- 14 1.62 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.929 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.719 0.586- 28 1.65 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.668 0.575 0.658- 24 1.66 31 1.72
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.619 0.678- 117 1.05 10 1.63
95 0.563 0.341 0.697- 30 1.63 31 1.70
96 0.543 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.98 10 1.63
100 0.717 0.462 0.762- 115 0.97 31 1.67
101 0.486 0.601 0.770- 116 1.01 31 1.86
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.98
115 0.799 0.515 0.769- 100 0.97
116 0.524 0.583 0.810- 101 1.01
117 0.369 0.677 0.714- 94 1.05
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303527810 0.088832440 0.609155640
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342085080 0.349131510 0.537151030
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321593870 0.597565950 0.616895900
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341618850 0.840263260 0.538948550
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813332320 0.121870570 0.616707590
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833845860 0.353349800 0.536152400
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.816100280 0.656441430 0.652094370
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837076180 0.856165120 0.544996850
0.964477120 0.387868930 0.650689550
0.544000810 0.216208290 0.651612850
0.591034550 0.505516180 0.717420350
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304572860 0.187772550 0.552577480
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356058400 0.442065030 0.596176790
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194170950 0.406479340 0.514108470
0.262802610 0.072679470 0.356440280
0.151204490 0.073251000 0.637169060
0.009476160 0.147120430 0.336272340
0.896275910 0.230839870 0.657931210
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376028240 0.687268230 0.562023810
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373689170 0.943611690 0.591790520
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182852600 0.866213470 0.519656460
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929183840 0.541969230 0.678052120
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782640650 0.200185860 0.555888530
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917791110 0.429190760 0.586037570
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701816740 0.436530820 0.514511430
0.754273190 0.099930330 0.359976310
0.668036480 0.096589400 0.651179640
0.503729170 0.188385610 0.338070050
0.393670100 0.148261760 0.662753050
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829534730 0.718669200 0.585963840
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885908840 0.978327660 0.593461690
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689282920 0.907785770 0.519246360
0.771688900 0.624455430 0.359925960
0.667609800 0.574874510 0.657800120
0.515654500 0.683876040 0.334365410
0.398026500 0.618656160 0.678167580
0.563167980 0.340622790 0.697160900
0.542979610 0.272869800 0.585090250
0.830414380 0.780826700 0.699050390
0.121205370 0.365578130 0.672629510
0.162838480 0.647934630 0.624082030
0.716640930 0.462157590 0.762243550
0.486045410 0.601160410 0.770337380
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.614444100 0.230114600 0.561410220
0.081575500 0.016257490 0.618786080
0.768762730 0.858756130 0.695133620
0.147347920 0.268418030 0.673858490
0.113518200 0.615035490 0.657679000
0.799065550 0.515376720 0.768506540
0.524132390 0.583060200 0.809746130
0.368818200 0.676703750 0.713780280
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = 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
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= -0.217E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30352781 0.08883244 0.60915564
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34208508 0.34913151 0.53715103
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32159387 0.59756595 0.61689590
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34161885 0.84026326 0.53894855
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81333232 0.12187057 0.61670759
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83384586 0.35334980 0.53615240
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81610028 0.65644143 0.65209437
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83707618 0.85616512 0.54499685
0.96447712 0.38786893 0.65068955
0.54400081 0.21620829 0.65161285
0.59103455 0.50551618 0.71742035
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30457286 0.18777255 0.55257748
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35605840 0.44206503 0.59617679
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19417095 0.40647934 0.51410847
0.26280261 0.07267947 0.35644028
0.15120449 0.07325100 0.63716906
0.00947616 0.14712043 0.33627234
0.89627591 0.23083987 0.65793121
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37602824 0.68726823 0.56202381
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37368917 0.94361169 0.59179052
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18285260 0.86621347 0.51965646
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92918384 0.54196923 0.67805212
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78264065 0.20018586 0.55588853
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91779111 0.42919076 0.58603757
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70181674 0.43653082 0.51451143
0.75427319 0.09993033 0.35997631
0.66803648 0.09658940 0.65117964
0.50372917 0.18838561 0.33807005
0.39367010 0.14826176 0.66275305
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82953473 0.71866920 0.58596384
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88590884 0.97832766 0.59346169
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68928292 0.90778577 0.51924636
0.77168890 0.62445543 0.35992596
0.66760980 0.57487451 0.65780012
0.51565450 0.68387604 0.33436541
0.39802650 0.61865616 0.67816758
0.56316798 0.34062279 0.69716090
0.54297961 0.27286980 0.58509025
0.83041438 0.78082670 0.69905039
0.12120537 0.36557813 0.67262951
0.16283848 0.64793463 0.62408203
0.71664093 0.46215759 0.76224355
0.48604541 0.60116041 0.77033738
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61444410 0.23011460 0.56141022
0.08157550 0.01625749 0.61878608
0.76876273 0.85875613 0.69513362
0.14734792 0.26841803 0.67385849
0.11351820 0.61503549 0.65767900
0.79906555 0.51537672 0.76850654
0.52413239 0.58306020 0.80974613
0.36881820 0.67670375 0.71378028
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95767211 0.86561172 14.27110340
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33338649 3.40204916 12.58420244
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13371358 5.82287384 14.45243974
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32884339 8.18779409 12.62631417
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92537039 1.18754583 14.44802807
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12526089 3.44315352 12.56080686
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.95234228 6.39657536 15.27705823
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15673816 8.34274690 12.76801180
9.39817369 3.77951897 15.24414656
5.30091797 2.10680276 15.26577733
5.75922979 4.92591142 16.80749439
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96785541 1.82971581 12.94560838
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46954699 4.30762311 13.96703906
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89206387 3.96086476 12.04436872
2.56083273 0.70821201 8.35056882
1.47338494 0.71378118 14.92739284
0.09233874 1.43358855 7.87808077
8.73359928 2.24937756 15.41380185
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66413950 6.69696156 13.16691397
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64134685 9.19485426 13.86427893
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78177425 8.44066124 12.17434525
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05426468 5.28112161 15.88518809
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62630094 1.95067508 13.02317860
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94325027 4.18217211 13.72950066
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83872690 4.25369600 12.05380914
7.34987933 0.97375311 8.43340980
6.50956123 0.94119802 15.25562823
4.90849823 1.83568967 7.92019695
3.83604743 1.44471003 15.52676637
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08325186 7.00294266 13.72777334
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63257923 9.53313778 13.90343057
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71659334 8.84575503 12.16473756
7.51958358 6.08489354 8.43223021
6.50540353 5.60176119 15.41073072
5.02470246 6.66390697 7.83340583
3.87849758 6.02838359 15.88789305
5.48768901 3.31913747 16.33286247
5.29096707 2.65893065 13.70730715
8.09182345 7.60862523 16.37712884
1.18106391 3.56231028 15.75814892
1.58675026 6.31368237 14.62079409
6.98317855 4.50341145 17.85759797
4.73618201 5.85789941 18.04721763
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.98733993 2.24231030 13.15253898
0.79489778 0.15841818 14.49672227
7.49107005 8.36799453 16.28536801
1.43580528 2.61555118 15.78694107
1.10615767 5.99310263 15.40789315
7.78635042 5.02199568 18.00432530
5.10731373 5.68152517 18.97047321
3.59388256 6.59401789 16.72221599
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228019E+04 (-0.2385037E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -76149.95201615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15568008
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00970302
eigenvalues EBANDS = -1919.20555301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.01885649 eV
energy without entropy = 4228.00915347 energy(sigma->0) = 4228.01562215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.4651232E+04 (-0.4553497E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -76149.95201615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15568008
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01997694
eigenvalues EBANDS = -6570.44765995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.21297654 eV
energy without entropy = -423.23295347 energy(sigma->0) = -423.21963551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5180583E+03 (-0.5157127E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -76149.95201615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15568008
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186367
eigenvalues EBANDS = -7088.49789345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.27132330 eV
energy without entropy = -941.28318697 energy(sigma->0) = -941.27527786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1252202E+02 (-0.1247327E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -76149.95201615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15568008
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01183103
eigenvalues EBANDS = -7101.01988138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.79334387 eV
energy without entropy = -953.80517490 energy(sigma->0) = -953.79728754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4136593E+00 (-0.4130867E+00)
number of electron 560.0000458 magnetization
augmentation part 51.8421788 magnetization
Broyden mixing:
rms(total) = 0.80883E+01 rms(broyden)= 0.80827E+01
rms(prec ) = 0.84011E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -76149.95201615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15568008
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01182258
eigenvalues EBANDS = -7101.43353217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.20700312 eV
energy without entropy = -954.21882569 energy(sigma->0) = -954.21094398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077716E+03 (-0.4704213E+02)
number of electron 560.0000387 magnetization
augmentation part 42.1758920 magnetization
Broyden mixing:
rms(total) = 0.37434E+01 rms(broyden)= 0.37410E+01
rms(prec ) = 0.37764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -77464.53058331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.82681997
PAW double counting = 45705.59111228 -45308.83266373
entropy T*S EENTRO = 0.01271717
eigenvalues EBANDS = -5739.17107750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43537798 eV
energy without entropy = -846.44809515 energy(sigma->0) = -846.43961704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4617105E+00 (-0.1439234E+01)
number of electron 560.0000384 magnetization
augmentation part 41.5173273 magnetization
Broyden mixing:
rms(total) = 0.14576E+01 rms(broyden)= 0.14574E+01
rms(prec ) = 0.14862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.2729 1.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -77677.54907876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.63122726
PAW double counting = 65012.86369227 -64615.69755068
entropy T*S EENTRO = 0.01173926
eigenvalues EBANDS = -5536.90199398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97366750 eV
energy without entropy = -845.98540676 energy(sigma->0) = -845.97758058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3548795E+00 (-0.9439675E-01)
number of electron 560.0000386 magnetization
augmentation part 41.7207885 magnetization
Broyden mixing:
rms(total) = 0.59946E+00 rms(broyden)= 0.59944E+00
rms(prec ) = 0.61753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
1.0839 1.0839 2.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -77783.56908697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.57644664
PAW double counting = 74840.25870327 -74443.14138008
entropy T*S EENTRO = 0.01206436
eigenvalues EBANDS = -5434.42383236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61878801 eV
energy without entropy = -845.63085237 energy(sigma->0) = -845.62280946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7106232E-01 (-0.4275212E-01)
number of electron 560.0000385 magnetization
augmentation part 41.6497939 magnetization
Broyden mixing:
rms(total) = 0.88107E-01 rms(broyden)= 0.88062E-01
rms(prec ) = 0.10112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
2.5139 1.3622 1.0312 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -77919.77618961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.46662608
PAW double counting = 82678.86003709 -82282.27917496
entropy T*S EENTRO = 0.01229234
eigenvalues EBANDS = -5303.49961376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54772569 eV
energy without entropy = -845.56001803 energy(sigma->0) = -845.55182314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5450647E-02 (-0.6699900E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6096606 magnetization
Broyden mixing:
rms(total) = 0.57574E-01 rms(broyden)= 0.57544E-01
rms(prec ) = 0.68855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
2.5594 1.6911 1.0223 1.0223 0.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -77946.57943668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98236855
PAW double counting = 82207.35627961 -81810.74037162
entropy T*S EENTRO = 0.01237039
eigenvalues EBANDS = -5277.24178243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54227504 eV
energy without entropy = -845.55464543 energy(sigma->0) = -845.54639850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7084680E-02 (-0.7725281E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6210468 magnetization
Broyden mixing:
rms(total) = 0.30559E-01 rms(broyden)= 0.30554E-01
rms(prec ) = 0.42892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.5075 2.2517 1.0168 1.0168 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -77963.75143998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15167304
PAW double counting = 81981.11414974 -81584.40622351
entropy T*S EENTRO = 0.01279120
eigenvalues EBANDS = -5260.32443800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53519036 eV
energy without entropy = -845.54798156 energy(sigma->0) = -845.53945409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6023417E-02 (-0.6736826E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6215483 magnetization
Broyden mixing:
rms(total) = 0.12662E-01 rms(broyden)= 0.12647E-01
rms(prec ) = 0.24721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.9992 2.5073 1.1680 1.1680 0.9425 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -77985.52146232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29853392
PAW double counting = 81680.60254866 -81283.82996320
entropy T*S EENTRO = 0.01424212
eigenvalues EBANDS = -5238.76136326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52916694 eV
energy without entropy = -845.54340906 energy(sigma->0) = -845.53391432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1179572E-02 (-0.5641113E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6270098 magnetization
Broyden mixing:
rms(total) = 0.15891E-01 rms(broyden)= 0.15865E-01
rms(prec ) = 0.21454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
3.0543 2.5206 0.9945 0.9945 1.2719 1.1124 0.9639 0.7250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78006.10943574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40181165
PAW double counting = 81579.65445951 -81182.82981305
entropy T*S EENTRO = 0.01784702
eigenvalues EBANDS = -5218.33115390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52798737 eV
energy without entropy = -845.54583439 energy(sigma->0) = -845.53393638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1085327E-02 (-0.4697236E-03)
number of electron 560.0000386 magnetization
augmentation part 41.6262184 magnetization
Broyden mixing:
rms(total) = 0.19504E-01 rms(broyden)= 0.19419E-01
rms(prec ) = 0.25051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
3.0805 2.5333 1.1242 1.1242 1.2709 1.0852 1.0051 0.8523 0.5622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78014.87690368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42437017
PAW double counting = 81626.37449239 -81229.55515961
entropy T*S EENTRO = 0.02469409
eigenvalues EBANDS = -5209.58886319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52907270 eV
energy without entropy = -845.55376679 energy(sigma->0) = -845.53730406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.8051388E-03 (-0.1440592E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6262314 magnetization
Broyden mixing:
rms(total) = 0.16757E-01 rms(broyden)= 0.16741E-01
rms(prec ) = 0.21058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
3.1218 2.5379 0.7780 1.3154 1.1069 1.1069 1.0999 0.8690 0.8690 0.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78014.34763263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42343802
PAW double counting = 81625.31517199 -81228.49727935
entropy T*S EENTRO = 0.02014889
eigenvalues EBANDS = -5210.11202191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52987784 eV
energy without entropy = -845.55002673 energy(sigma->0) = -845.53659413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.7057240E-03 (-0.6806068E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6248944 magnetization
Broyden mixing:
rms(total) = 0.14116E-01 rms(broyden)= 0.14105E-01
rms(prec ) = 0.18087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
3.3638 2.5336 0.9935 1.9593 1.0197 1.0197 1.0083 1.0083 0.8323 0.8660
0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78015.81976427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43567996
PAW double counting = 81636.15989291 -81239.34376395
entropy T*S EENTRO = 0.01842819
eigenvalues EBANDS = -5208.64935354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53058356 eV
energy without entropy = -845.54901175 energy(sigma->0) = -845.53672629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.4234597E-02 (-0.1855275E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6237689 magnetization
Broyden mixing:
rms(total) = 0.82537E-02 rms(broyden)= 0.82190E-02
rms(prec ) = 0.10769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
4.6445 2.7224 2.4982 1.0989 0.9564 0.9564 1.1254 1.1254 0.9892 0.9892
0.9017 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78024.03421991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46009628
PAW double counting = 81719.71830566 -81322.90725896
entropy T*S EENTRO = 0.01534818
eigenvalues EBANDS = -5200.45538655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53481816 eV
energy without entropy = -845.55016634 energy(sigma->0) = -845.53993422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.4310387E-02 (-0.2598339E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6208466 magnetization
Broyden mixing:
rms(total) = 0.12979E-01 rms(broyden)= 0.12965E-01
rms(prec ) = 0.14336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
4.7393 2.6887 2.5001 1.1237 0.9639 0.9639 1.1467 1.1467 1.0137 1.0137
0.9017 0.8037 0.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78029.36290207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47983768
PAW double counting = 81761.03435067 -81364.23026137
entropy T*S EENTRO = 0.01300718
eigenvalues EBANDS = -5195.14145778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53912855 eV
energy without entropy = -845.55213573 energy(sigma->0) = -845.54346427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1202488E-02 (-0.1211047E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6213551 magnetization
Broyden mixing:
rms(total) = 0.16642E-01 rms(broyden)= 0.16640E-01
rms(prec ) = 0.18163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
4.6426 2.6685 2.4979 1.1455 0.9675 0.9675 1.1462 1.1462 1.0053 1.0053
0.9065 0.8284 0.5185 0.5185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78028.68448627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47604819
PAW double counting = 81751.97853218 -81355.17304614
entropy T*S EENTRO = 0.01236691
eigenvalues EBANDS = -5195.81804304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54033103 eV
energy without entropy = -845.55269795 energy(sigma->0) = -845.54445334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1687102E-03 (-0.2471081E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6214215 magnetization
Broyden mixing:
rms(total) = 0.17982E-01 rms(broyden)= 0.17981E-01
rms(prec ) = 0.19536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
4.6670 2.6669 2.5064 1.1418 0.9698 0.9698 1.1475 1.1475 1.0032 1.0032
0.9010 0.8228 0.5480 0.5480 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78028.46234019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47600423
PAW double counting = 81751.27982647 -81354.47440008
entropy T*S EENTRO = 0.01227901
eigenvalues EBANDS = -5196.04016634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54049974 eV
energy without entropy = -845.55277876 energy(sigma->0) = -845.54459275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.3612329E-04 (-0.1130964E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6214359 magnetization
Broyden mixing:
rms(total) = 0.18265E-01 rms(broyden)= 0.18265E-01
rms(prec ) = 0.19779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
4.8685 2.6753 2.5041 1.2366 1.2366 0.9897 0.9897 1.1468 1.1468 1.0302
1.0302 0.8626 0.8626 0.6577 0.6577 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78028.71530922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47643964
PAW double counting = 81753.33408476 -81356.52849029
entropy T*S EENTRO = 0.01234118
eigenvalues EBANDS = -5195.78782683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54046362 eV
energy without entropy = -845.55280480 energy(sigma->0) = -845.54457735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1241345E-02 (-0.1073044E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6219707 magnetization
Broyden mixing:
rms(total) = 0.17671E-01 rms(broyden)= 0.17667E-01
rms(prec ) = 0.18908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
5.1153 2.6911 2.5207 1.4771 1.4771 0.9728 0.9728 1.1466 1.1466 1.0371
1.0371 0.8229 0.8229 0.6984 0.6984 0.6678 0.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78031.60162086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47852055
PAW double counting = 81759.23634548 -81362.42803835
entropy T*S EENTRO = 0.01456667
eigenvalues EBANDS = -5192.90729291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53922228 eV
energy without entropy = -845.55378895 energy(sigma->0) = -845.54407783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4326978E-03 (-0.1269972E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6219526 magnetization
Broyden mixing:
rms(total) = 0.17632E-01 rms(broyden)= 0.17623E-01
rms(prec ) = 0.18935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
5.5093 2.4908 2.7640 1.2873 2.4991 0.7413 0.7413 0.9650 0.9650 1.1272
1.1272 1.0266 1.0266 0.8566 0.8566 0.7987 0.7987 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78033.16725721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48085588
PAW double counting = 81760.40818065 -81363.60024917
entropy T*S EENTRO = 0.01698324
eigenvalues EBANDS = -5191.34560011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53878958 eV
energy without entropy = -845.55577282 energy(sigma->0) = -845.54445066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.1407308E-02 (-0.6978570E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6224838 magnetization
Broyden mixing:
rms(total) = 0.28920E-01 rms(broyden)= 0.28861E-01
rms(prec ) = 0.31960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
5.5075 2.5250 2.7649 2.4990 1.2860 0.7415 0.7415 0.9639 0.9639 1.1268
1.1268 1.0254 1.0254 0.8584 0.8584 0.8032 0.8032 0.6361 0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78035.93436298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48002921
PAW double counting = 81758.18776025 -81361.37961442
entropy T*S EENTRO = 0.02438244
eigenvalues EBANDS = -5188.58387391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53738227 eV
energy without entropy = -845.56176471 energy(sigma->0) = -845.54550975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.6757125E-03 (-0.7945813E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6221681 magnetization
Broyden mixing:
rms(total) = 0.19687E-01 rms(broyden)= 0.19683E-01
rms(prec ) = 0.21903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
5.6247 1.9796 1.3451 2.7334 2.5273 0.5807 0.6955 0.6955 0.9662 0.9662
1.0825 1.0825 1.1958 1.1558 0.9786 0.9786 0.8130 0.8130 0.5652 0.5652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78035.00145019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47902446
PAW double counting = 81756.16851787 -81359.36013419
entropy T*S EENTRO = 0.02120582
eigenvalues EBANDS = -5189.51351890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53805798 eV
energy without entropy = -845.55926380 energy(sigma->0) = -845.54512659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.1727266E-02 (-0.3977562E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6218984 magnetization
Broyden mixing:
rms(total) = 0.15072E-01 rms(broyden)= 0.15043E-01
rms(prec ) = 0.16348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
6.6837 3.0637 2.5975 2.4117 1.4018 1.4018 1.1876 0.6938 0.6938 0.9107
0.9107 1.1247 1.1247 1.0384 1.0384 1.0116 0.8328 0.8146 0.8146 0.6179
0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78034.21325279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47529079
PAW double counting = 81749.44342728 -81352.63321759
entropy T*S EENTRO = 0.01742849
eigenvalues EBANDS = -5190.29775856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53978525 eV
energy without entropy = -845.55721373 energy(sigma->0) = -845.54559474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.2403302E-02 (-0.1102886E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6223582 magnetization
Broyden mixing:
rms(total) = 0.12419E-01 rms(broyden)= 0.12385E-01
rms(prec ) = 0.13365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
6.8476 3.2310 2.6030 2.3880 1.3493 1.3493 1.2074 1.4481 0.6926 0.6926
0.8843 0.8843 0.9318 0.9318 1.0489 1.0489 0.9658 0.9658 0.7818 0.7818
0.6149 0.6149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78032.58361758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45956400
PAW double counting = 81730.80032159 -81333.98570574
entropy T*S EENTRO = 0.01370811
eigenvalues EBANDS = -5191.91475607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54218855 eV
energy without entropy = -845.55589666 energy(sigma->0) = -845.54675792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.1185241E-02 (-0.1532242E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6223268 magnetization
Broyden mixing:
rms(total) = 0.14314E-01 rms(broyden)= 0.14307E-01
rms(prec ) = 0.15876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
6.8334 3.2336 2.6124 2.3514 1.2115 1.3296 1.3296 1.4914 0.6985 0.6985
1.0505 1.0505 0.9684 0.9684 0.9269 0.9269 0.8255 0.8255 0.7730 0.7159
0.7159 0.5936 0.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78030.27974687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45948661
PAW double counting = 81729.29289531 -81332.47961177
entropy T*S EENTRO = 0.01223457
eigenvalues EBANDS = -5194.21692880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54337379 eV
energy without entropy = -845.55560837 energy(sigma->0) = -845.54745198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5701170E-03 (-0.1023426E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6223655 magnetization
Broyden mixing:
rms(total) = 0.17992E-01 rms(broyden)= 0.17990E-01
rms(prec ) = 0.19791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
6.8303 3.2096 2.5561 2.3508 1.2139 1.3126 1.3126 1.3880 0.7190 0.7190
0.7857 0.7857 0.9340 0.9340 1.0608 1.0608 0.9889 0.9889 0.7720 0.7720
0.7375 0.5855 0.5855 0.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78029.45225143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46013464
PAW double counting = 81729.45977186 -81332.64682057
entropy T*S EENTRO = 0.01200459
eigenvalues EBANDS = -5195.04508014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54394391 eV
energy without entropy = -845.55594850 energy(sigma->0) = -845.54794544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9316806E-04 (-0.1004066E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6222899 magnetization
Broyden mixing:
rms(total) = 0.18677E-01 rms(broyden)= 0.18677E-01
rms(prec ) = 0.20503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
6.8105 3.1972 2.5615 2.3358 1.2153 1.2942 1.2942 1.4182 0.8764 0.8764
0.7178 0.7178 0.9503 0.9503 1.0585 1.0585 0.9794 0.9794 0.7830 0.7830
0.7483 0.5942 0.5942 0.4219 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78029.30394175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46040460
PAW double counting = 81729.37493103 -81332.56206234
entropy T*S EENTRO = 0.01197287
eigenvalues EBANDS = -5195.19363863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54403708 eV
energy without entropy = -845.55600995 energy(sigma->0) = -845.54802803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.2613590E-03 (-0.2026222E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6222377 magnetization
Broyden mixing:
rms(total) = 0.19009E-01 rms(broyden)= 0.19009E-01
rms(prec ) = 0.20967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
6.8270 3.1748 2.5600 2.3235 1.2186 1.2113 1.2113 1.3006 1.3006 1.4376
0.6957 0.6957 0.9208 0.9208 1.0610 1.0610 0.9919 0.9919 0.7889 0.7707
0.7707 0.6311 0.6311 0.5411 0.4579 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78028.83533429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46070701
PAW double counting = 81728.94998429 -81332.13693332
entropy T*S EENTRO = 0.01189301
eigenvalues EBANDS = -5195.66291228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54429844 eV
energy without entropy = -845.55619144 energy(sigma->0) = -845.54826277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4218
total energy-change (2. order) :-0.1149762E-02 (-0.3643601E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6220101 magnetization
Broyden mixing:
rms(total) = 0.21367E-01 rms(broyden)= 0.21367E-01
rms(prec ) = 0.23875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
6.9090 3.1762 2.5574 2.3235 1.2162 1.2509 1.2509 1.1693 1.1693 1.4125
0.4920 0.7023 0.7023 0.9427 0.9427 1.0603 1.0603 0.9842 0.9842 0.7935
0.7720 0.7720 0.6569 0.6569 0.5625 0.4564 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.16357235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46031461
PAW double counting = 81728.50272782 -81331.68893558
entropy T*S EENTRO = 0.01171602
eigenvalues EBANDS = -5197.33599586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54544820 eV
energy without entropy = -845.55716422 energy(sigma->0) = -845.54935354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) : 0.3670405E-03 (-0.1459828E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6221282 magnetization
Broyden mixing:
rms(total) = 0.21713E-01 rms(broyden)= 0.21713E-01
rms(prec ) = 0.24092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
6.8417 3.1439 2.5484 2.2949 1.2164 1.2277 1.2277 1.3641 1.3641 0.6666
1.4444 0.6992 0.6992 0.9155 0.9155 1.0567 1.0567 0.9701 0.9701 0.7927
0.7927 0.8032 0.6593 0.6593 0.5411 0.4850 0.4850 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.65752223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46075372
PAW double counting = 81728.17737316 -81331.36384366
entropy T*S EENTRO = 0.01175410
eigenvalues EBANDS = -5196.84189339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54508116 eV
energy without entropy = -845.55683526 energy(sigma->0) = -845.54899919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.2350531E-03 (-0.4567209E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6220382 magnetization
Broyden mixing:
rms(total) = 0.21049E-01 rms(broyden)= 0.21049E-01
rms(prec ) = 0.23584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
6.8482 3.1459 2.5496 2.2971 1.2167 1.2306 1.2306 1.3501 1.3501 1.4496
0.5923 0.6995 0.6995 0.9150 0.9150 1.0559 1.0559 0.9694 0.9694 0.8051
0.8051 0.8043 0.1430 0.6470 0.6470 0.5587 0.4723 0.4723 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.17164001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46113975
PAW double counting = 81726.55869337 -81329.74523418
entropy T*S EENTRO = 0.01172641
eigenvalues EBANDS = -5197.32829869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54531621 eV
energy without entropy = -845.55704262 energy(sigma->0) = -845.54922501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2394199E-04 (-0.1080969E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6220133 magnetization
Broyden mixing:
rms(total) = 0.21064E-01 rms(broyden)= 0.21064E-01
rms(prec ) = 0.23631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
6.9682 3.2337 2.5725 2.2907 1.2174 1.2354 1.2354 1.4877 1.4877 0.7568
0.7568 1.4176 0.7001 0.7001 0.9518 0.9518 1.0569 1.0569 0.9938 0.9938
0.7067 0.7067 0.8060 0.7627 0.7627 0.6027 0.6027 0.4834 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.10086361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46121729
PAW double counting = 81726.25692021 -81329.44349200
entropy T*S EENTRO = 0.01172359
eigenvalues EBANDS = -5197.39914278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54534015 eV
energy without entropy = -845.55706374 energy(sigma->0) = -845.54924801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2285810E-04 (-0.1045857E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6218978 magnetization
Broyden mixing:
rms(total) = 0.20560E-01 rms(broyden)= 0.20560E-01
rms(prec ) = 0.23143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
6.9502 3.2388 2.5642 2.2438 1.2191 1.2497 1.2497 1.0189 1.0189 1.5297
1.5297 1.4561 0.7006 0.7006 0.9457 0.9457 1.0595 1.0595 0.9881 0.9881
0.6810 0.6810 0.8102 0.7623 0.7623 0.6290 0.6290 0.5539 0.4237 0.4237
0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.08685486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46203720
PAW double counting = 81725.52736744 -81328.71421638
entropy T*S EENTRO = 0.01172544
eigenvalues EBANDS = -5197.41367327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54531729 eV
energy without entropy = -845.55704274 energy(sigma->0) = -845.54922577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1136608E-03 (-0.3491835E-06)
number of electron 560.0000385 magnetization
augmentation part 41.6218592 magnetization
Broyden mixing:
rms(total) = 0.20958E-01 rms(broyden)= 0.20958E-01
rms(prec ) = 0.23563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
7.0854 3.3262 2.0561 2.0561 2.5794 1.2233 2.2930 1.1691 1.1691 1.5575
1.5575 1.5696 0.7036 0.7036 0.8851 0.8851 0.8130 0.8130 1.0588 1.0588
0.9265 0.9265 0.9691 0.9691 0.8087 0.7681 0.7681 0.6021 0.6021 0.4609
0.4219 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.02028376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46253508
PAW double counting = 81726.95455950 -81330.14126978
entropy T*S EENTRO = 0.01171701
eigenvalues EBANDS = -5197.48098616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54543095 eV
energy without entropy = -845.55714797 energy(sigma->0) = -845.54933662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.2209909E-03 (-0.6368000E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6224223 magnetization
Broyden mixing:
rms(total) = 0.28821E-01 rms(broyden)= 0.28820E-01
rms(prec ) = 0.31094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
7.0825 3.3285 2.0733 2.0733 2.5833 2.2894 1.2233 1.1691 1.1691 1.5663
1.5663 1.5786 0.7037 0.7037 0.8103 0.8103 0.8817 0.8817 1.0590 1.0590
0.9727 0.9727 0.9164 0.9164 0.8094 0.7677 0.7677 0.6016 0.6016 0.0487
0.4610 0.4219 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78028.03751651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46125455
PAW double counting = 81741.15918675 -81344.34323819
entropy T*S EENTRO = 0.01173309
eigenvalues EBANDS = -5196.46536877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54565195 eV
energy without entropy = -845.55738504 energy(sigma->0) = -845.54956298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1709867E-03 (-0.2809663E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6223493 magnetization
Broyden mixing:
rms(total) = 0.29360E-01 rms(broyden)= 0.29360E-01
rms(prec ) = 0.31693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
7.0860 3.3279 2.5876 2.1091 2.1091 2.2813 1.6007 1.5741 1.5741 1.2234
1.1691 1.1691 1.0565 1.0565 0.9674 0.9674 0.9266 0.9266 0.8885 0.8885
0.8067 0.8067 0.7037 0.7037 0.8078 0.7681 0.7681 0.6002 0.6002 0.4606
0.4222 0.4222 0.1692 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.92232939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46105785
PAW double counting = 81742.34066412 -81345.52447131
entropy T*S EENTRO = 0.01172078
eigenvalues EBANDS = -5196.58076213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54582293 eV
energy without entropy = -845.55754371 energy(sigma->0) = -845.54972986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.6891722E-04 (-0.1812418E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6223976 magnetization
Broyden mixing:
rms(total) = 0.30112E-01 rms(broyden)= 0.30112E-01
rms(prec ) = 0.32469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
7.0868 3.3316 2.1159 2.1159 2.5934 2.2579 1.2234 1.6772 1.5597 1.5597
1.1695 1.1695 0.7037 0.7037 0.8952 0.8952 1.0547 1.0547 0.9497 0.9497
0.9570 0.9570 0.7957 0.7957 0.7943 0.7737 0.7737 0.3203 0.3203 0.5991
0.5991 0.4616 0.4216 0.4216 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.88797469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46081093
PAW double counting = 81743.08981902 -81346.27340292
entropy T*S EENTRO = 0.01171676
eigenvalues EBANDS = -5196.61515810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54589185 eV
energy without entropy = -845.55760861 energy(sigma->0) = -845.54979744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.9289537E-04 (-0.2106999E-06)
number of electron 560.0000385 magnetization
augmentation part 41.6223858 magnetization
Broyden mixing:
rms(total) = 0.30259E-01 rms(broyden)= 0.30259E-01
rms(prec ) = 0.32647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
7.1212 3.3491 1.8417 1.8417 2.6024 1.5570 2.2366 1.2251 1.1653 1.1653
1.6085 1.6085 1.5931 0.7042 0.7042 0.8327 0.8327 0.8956 0.8956 1.0662
1.0662 0.9707 0.9707 0.9467 0.9467 0.7891 0.7891 0.7686 0.5676 0.5676
0.5973 0.5973 0.4219 0.4219 0.5100 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78027.78027232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46078466
PAW double counting = 81743.15016872 -81346.33371382
entropy T*S EENTRO = 0.01170957
eigenvalues EBANDS = -5196.72295870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54598474 eV
energy without entropy = -845.55769432 energy(sigma->0) = -845.54988794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.1141655E-02 (-0.2678251E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6224801 magnetization
Broyden mixing:
rms(total) = 0.26223E-01 rms(broyden)= 0.26222E-01
rms(prec ) = 0.28269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
7.1771 2.5637 3.3424 2.0259 2.0259 2.5337 1.2240 2.2219 1.1671 1.1671
1.7326 1.7326 1.5038 0.6747 0.6747 0.7049 0.7049 0.8064 0.8064 0.9059
0.9059 0.9677 0.9677 1.0580 1.0580 0.9372 0.9372 0.8038 0.8038 0.7736
0.5999 0.5999 0.5210 0.5210 0.4557 0.4220 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78028.93937101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46384678
PAW double counting = 81738.06442643 -81341.24980017
entropy T*S EENTRO = 0.01183226
eigenvalues EBANDS = -5195.56407452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54484309 eV
energy without entropy = -845.55667535 energy(sigma->0) = -845.54878718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.1676678E-02 (-0.2254296E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6216310 magnetization
Broyden mixing:
rms(total) = 0.15761E-01 rms(broyden)= 0.15758E-01
rms(prec ) = 0.17138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
7.1641 2.5805 3.3393 2.0514 2.0514 2.4271 2.3716 1.2240 1.7827 1.7827
1.1674 1.1674 1.2401 1.2401 0.8991 0.8991 0.9649 0.9649 0.9832 0.9685
0.9685 0.7908 0.7908 0.7048 0.7048 0.6683 0.6683 0.7970 0.7638 0.7638
0.6106 0.6106 0.5147 0.4543 0.4227 0.4227 0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78030.81965626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46940464
PAW double counting = 81722.65265460 -81325.84219316
entropy T*S EENTRO = 0.01248544
eigenvalues EBANDS = -5193.68415881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54316641 eV
energy without entropy = -845.55565185 energy(sigma->0) = -845.54732822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4805489E-04 (-0.1110633E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6215987 magnetization
Broyden mixing:
rms(total) = 0.11934E-01 rms(broyden)= 0.11932E-01
rms(prec ) = 0.13359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
7.2314 2.8171 3.4393 2.1286 2.1286 2.5229 2.3624 1.2239 1.1678 1.1678
1.7215 1.7215 1.2263 1.2263 0.6641 0.6641 0.7049 0.7049 0.7937 0.7937
0.8663 0.8663 0.9018 0.9018 0.9911 0.9911 0.9796 0.8141 0.7993 0.7993
0.6136 0.6136 0.5651 0.5651 0.5720 0.4222 0.4222 0.4536 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78030.76591547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46887086
PAW double counting = 81718.97356182 -81322.16304760
entropy T*S EENTRO = 0.01252456
eigenvalues EBANDS = -5193.73750579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54321447 eV
energy without entropy = -845.55573903 energy(sigma->0) = -845.54738932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.5155139E-03 (-0.2589132E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6218464 magnetization
Broyden mixing:
rms(total) = 0.10155E-01 rms(broyden)= 0.10154E-01
rms(prec ) = 0.11375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
7.5379 3.4212 3.6185 2.2345 2.2345 2.4801 2.4801 1.2239 1.1682 1.1682
1.8661 1.1306 1.1306 0.7477 0.7477 1.2298 1.1066 1.1066 0.7030 0.7030
0.7938 0.7938 0.9088 0.9088 1.0648 1.0648 0.9364 0.9364 0.9094 0.9094
0.6707 0.6707 0.5994 0.5994 0.5890 0.4562 0.4225 0.4225 0.4656 0.4656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78031.90007692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46954807
PAW double counting = 81714.35811465 -81317.54914727
entropy T*S EENTRO = 0.01334790
eigenvalues EBANDS = -5192.60278253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54269895 eV
energy without entropy = -845.55604685 energy(sigma->0) = -845.54714825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.9394527E-03 (-0.1050538E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6220939 magnetization
Broyden mixing:
rms(total) = 0.11279E-01 rms(broyden)= 0.11257E-01
rms(prec ) = 0.12684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
7.6554 3.7844 3.6976 2.2764 2.2764 2.4755 2.4755 2.1755 1.2239 1.1683
1.1683 1.1720 1.1720 1.0760 1.0760 1.1441 1.0911 1.0911 0.7525 0.7525
0.9879 0.9879 0.8649 0.8649 0.8043 0.8043 0.7034 0.7034 0.9356 0.8711
0.7009 0.7009 0.6145 0.6145 0.5140 0.5140 0.4552 0.4223 0.4223 0.4631
0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78034.26421408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47071156
PAW double counting = 81708.64620060 -81311.83892465
entropy T*S EENTRO = 0.01688644
eigenvalues EBANDS = -5190.24071650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54175950 eV
energy without entropy = -845.55864594 energy(sigma->0) = -845.54738831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) : 0.1157897E-02 (-0.1788092E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6219223 magnetization
Broyden mixing:
rms(total) = 0.18305E-01 rms(broyden)= 0.18247E-01
rms(prec ) = 0.21035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
7.6948 3.9439 3.7191 2.2836 2.2836 2.5163 2.5163 2.1074 1.2239 1.1683
1.1683 1.1707 1.1707 1.0695 1.0695 1.1392 1.1042 1.1042 0.9847 0.9847
0.7552 0.7552 0.8618 0.8618 0.7985 0.7985 0.7035 0.7035 0.9466 0.8572
0.7050 0.7050 0.6150 0.6150 0.1480 0.5200 0.5200 0.4558 0.4222 0.4222
0.4568 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78036.07775385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47293089
PAW double counting = 81703.04428778 -81306.23847905
entropy T*S EENTRO = 0.02269980
eigenvalues EBANDS = -5188.43258431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54060160 eV
energy without entropy = -845.56330140 energy(sigma->0) = -845.54816820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2877224E-03 (-0.7575663E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6219395 magnetization
Broyden mixing:
rms(total) = 0.19385E-01 rms(broyden)= 0.19378E-01
rms(prec ) = 0.22465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
7.6900 3.8881 3.7143 2.2818 2.2818 2.5130 2.5130 2.0891 1.2239 1.1683
1.1683 1.1719 1.1719 1.0723 1.0723 1.1559 1.1064 1.1064 0.7537 0.7537
0.9856 0.9856 0.8653 0.8653 0.7988 0.7988 0.7035 0.7035 0.9397 0.8611
0.7040 0.7040 0.0344 0.6151 0.6151 0.1414 0.5239 0.5239 0.4555 0.4222
0.4222 0.4555 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78036.33009359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47321061
PAW double counting = 81702.66558275 -81305.85990047
entropy T*S EENTRO = 0.02364973
eigenvalues EBANDS = -5188.18106005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54031388 eV
energy without entropy = -845.56396362 energy(sigma->0) = -845.54819713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.9776690E-04 (-0.1324161E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6218754 magnetization
Broyden mixing:
rms(total) = 0.18011E-01 rms(broyden)= 0.18011E-01
rms(prec ) = 0.20829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
7.6845 3.8570 3.7095 2.2833 2.2833 2.5125 2.5125 2.0607 1.2239 1.1683
1.1683 1.1760 1.1760 1.1824 1.0740 1.0740 1.1062 1.1062 0.9784 0.9784
0.7532 0.7532 0.8671 0.8671 0.7986 0.7986 0.7036 0.7036 0.9353 0.8617
0.1761 0.7112 0.7112 0.6146 0.6146 0.5302 0.5302 0.1368 0.1368 0.4550
0.4548 0.4548 0.4222 0.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78036.10650280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47311195
PAW double counting = 81702.60666614 -81305.80088909
entropy T*S EENTRO = 0.02286369
eigenvalues EBANDS = -5188.40395868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54041165 eV
energy without entropy = -845.56327533 energy(sigma->0) = -845.54803288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.1200565E-03 (-0.1197552E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6218643 magnetization
Broyden mixing:
rms(total) = 0.17177E-01 rms(broyden)= 0.17176E-01
rms(prec ) = 0.19858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
7.6618 3.5111 3.5111 3.6719 2.0979 2.0979 2.5272 2.0394 2.0394 1.1682
1.1682 0.7773 0.7773 0.8924 0.8924 1.0992 1.0992 1.0199 1.0199 1.0396
1.0396 0.2559 0.2559 0.4966 0.4966 0.7943 0.7943 0.7427 0.7427 0.1332
0.4474 0.4474 0.6802 0.6192 0.6192 0.2486 0.3850 0.3850 0.4638 0.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78035.99049055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47298359
PAW double counting = 81703.05287874 -81306.24698340
entropy T*S EENTRO = 0.02235145
eigenvalues EBANDS = -5188.51956869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54053170 eV
energy without entropy = -845.56288315 energy(sigma->0) = -845.54798219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.2661378E-03 (-0.3332485E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6217774 magnetization
Broyden mixing:
rms(total) = 0.15108E-01 rms(broyden)= 0.15105E-01
rms(prec ) = 0.17441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
7.7077 4.4283 3.7400 2.3483 2.3483 1.9807 1.9807 2.4058 2.2010 1.9333
1.0009 1.0009 1.0390 1.0390 0.6341 0.6341 0.3109 0.3109 1.0390 1.0390
1.0460 1.0460 0.8063 0.8063 0.6357 0.6357 1.0270 1.0270 0.1310 0.8064
0.8064 0.4357 0.4357 0.3793 0.3793 0.6280 0.6280 0.4073 0.5208 0.5208
0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78035.72149221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47277412
PAW double counting = 81705.15841399 -81308.35222894
entropy T*S EENTRO = 0.02110872
eigenvalues EBANDS = -5188.78767067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54079784 eV
energy without entropy = -845.56190656 energy(sigma->0) = -845.54783408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.7019683E-03 (-0.2338309E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6215852 magnetization
Broyden mixing:
rms(total) = 0.10033E-01 rms(broyden)= 0.99937E-02
rms(prec ) = 0.11428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
7.6313 3.0346 3.7212 1.9770 1.9770 2.0845 2.0845 2.5657 2.5657 1.9095
1.2501 1.2501 0.9525 0.9525 0.6328 0.6328 0.6249 0.6249 1.0342 1.0342
1.0480 1.0480 1.0698 1.0698 0.7882 0.7882 0.6384 0.6384 0.7734 0.7734
0.1367 0.4438 0.4438 0.6285 0.6285 0.3630 0.3630 0.6127 0.3997 0.3997
0.5155 0.5155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78034.55113541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47128682
PAW double counting = 81707.33312947 -81310.52627263
entropy T*S EENTRO = 0.01747242
eigenvalues EBANDS = -5189.95427762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54149981 eV
energy without entropy = -845.55897223 energy(sigma->0) = -845.54732395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.8304562E-03 (-0.7792549E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6213937 magnetization
Broyden mixing:
rms(total) = 0.82824E-02 rms(broyden)= 0.82363E-02
rms(prec ) = 0.92724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
7.7042 3.3273 3.8386 2.2188 2.2188 2.0949 2.0949 2.6050 2.4916 1.9404
1.3844 1.3844 0.9239 0.9239 0.5820 0.5820 0.5957 0.5957 1.0467 1.0467
0.6546 0.6546 0.9873 0.9873 0.7834 0.7834 1.0389 1.0389 0.1286 0.4813
0.4813 0.7767 0.7767 0.4303 0.4303 0.3876 0.3876 0.6493 0.6493 0.4046
0.5951 0.5782 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78032.49660216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46939965
PAW double counting = 81708.12324359 -81311.31546687
entropy T*S EENTRO = 0.01395093
eigenvalues EBANDS = -5192.00515254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54233027 eV
energy without entropy = -845.55628119 energy(sigma->0) = -845.54698057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4272597E-03 (-0.8510260E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6216587 magnetization
Broyden mixing:
rms(total) = 0.92751E-02 rms(broyden)= 0.92699E-02
rms(prec ) = 0.10464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
7.7230 2.9917 3.8317 2.1163 2.1163 2.0514 2.0514 2.7006 2.4414 1.9430
1.4181 1.4181 0.6612 0.6612 0.8861 0.8861 0.6226 0.6226 1.0506 1.0506
0.9794 0.9794 1.0636 1.0636 0.6816 0.6816 0.7976 0.7976 0.5394 0.5394
0.1325 0.4416 0.4416 0.7459 0.7459 0.6545 0.6545 0.3827 0.3827 0.3283
0.6787 0.3992 0.5541 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78031.74429632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46837940
PAW double counting = 81707.46335964 -81310.65535341
entropy T*S EENTRO = 0.01324776
eigenvalues EBANDS = -5192.75639175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54275753 eV
energy without entropy = -845.55600528 energy(sigma->0) = -845.54717344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.2279234E-03 (-0.1192737E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6215419 magnetization
Broyden mixing:
rms(total) = 0.95883E-02 rms(broyden)= 0.95875E-02
rms(prec ) = 0.10882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
19.0093 4.8259 2.7015 2.7015 1.7115 1.7115 1.9746 1.9746 1.0545 1.0545
1.3657 1.3657 1.1418 1.1418 0.7291 0.7291 0.7787 0.7787 0.9126 0.9126
0.7255 0.7255 0.8975 0.8315 0.7314 0.7314 0.6840 0.6840 0.1383 0.1383
0.3939 0.3939 0.6291 0.6291 0.4056 0.4056 0.2877 0.2877 0.4255 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78031.24328264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46828287
PAW double counting = 81707.46681882 -81310.65857002
entropy T*S EENTRO = 0.01287920
eigenvalues EBANDS = -5193.25741081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54298545 eV
energy without entropy = -845.55586465 energy(sigma->0) = -845.54727852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.4972804E-04 (-0.4866400E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6215328 magnetization
Broyden mixing:
rms(total) = 0.95405E-02 rms(broyden)= 0.95404E-02
rms(prec ) = 0.10891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
16.3688 4.9880 2.5406 2.5406 1.1930 1.1930 1.8741 1.8741 1.4000 1.4000
0.9181 0.9181 1.4965 1.4965 1.2358 1.2358 0.9976 0.9976 0.6657 0.6657
0.7403 0.7403 0.8621 0.8621 0.1419 0.2198 0.2198 0.4049 0.4049 0.4203
0.4203 0.6681 0.6681 0.6598 0.6598 0.5163 0.5163 0.6248 0.6248 0.3553
0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78031.11046081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46846765
PAW double counting = 81706.96771567 -81310.15963215
entropy T*S EENTRO = 0.01282975
eigenvalues EBANDS = -5193.39025242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54303518 eV
energy without entropy = -845.55586493 energy(sigma->0) = -845.54731176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.3333298E-03 (-0.5971432E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6214282 magnetization
Broyden mixing:
rms(total) = 0.10189E-01 rms(broyden)= 0.10189E-01
rms(prec ) = 0.11719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
16.1035 4.9149 1.6102 1.6102 2.3625 2.3625 2.3702 2.3702 1.3350 1.3350
0.8817 0.8817 1.4699 1.4699 1.3463 1.3463 0.6686 0.6686 0.7823 0.7823
0.9234 0.9234 0.6883 0.6883 0.8972 0.8972 0.1337 0.1337 0.3839 0.3839
0.6515 0.6515 0.4669 0.4669 0.5482 0.5482 0.6958 0.6569 0.3151 0.3151
0.4316 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78030.32305232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46791629
PAW double counting = 81707.34368315 -81310.53528147
entropy T*S EENTRO = 0.01242250
eigenvalues EBANDS = -5194.17735379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54336851 eV
energy without entropy = -845.55579100 energy(sigma->0) = -845.54750934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.3504395E-03 (-0.1292776E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6214037 magnetization
Broyden mixing:
rms(total) = 0.11369E-01 rms(broyden)= 0.11369E-01
rms(prec ) = 0.13128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
16.9638 4.9614 2.8974 2.8974 1.9179 1.9179 2.4929 2.0111 1.4404 1.4404
0.9320 0.9320 1.3637 1.3637 1.4149 1.4149 0.6080 0.6080 0.8575 0.8575
0.9313 0.9313 1.0186 0.7135 0.7135 0.8564 0.0953 0.0953 0.3728 0.3728
0.6717 0.6717 0.6375 0.6375 0.5354 0.5354 0.4225 0.4225 0.2616 0.5075
0.5075 0.3541 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78029.53781343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46732958
PAW double counting = 81706.89239328 -81310.08384172
entropy T*S EENTRO = 0.01216190
eigenvalues EBANDS = -5194.96224569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54371895 eV
energy without entropy = -845.55588084 energy(sigma->0) = -845.54777291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2091037E-03 (-0.9486919E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6214173 magnetization
Broyden mixing:
rms(total) = 0.12210E-01 rms(broyden)= 0.12210E-01
rms(prec ) = 0.14130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
17.6357 4.9618 2.9299 2.9299 2.4323 1.4308 1.4308 1.9709 1.3820 1.3820
0.9303 0.9303 1.4138 1.4138 1.3457 1.3457 0.4017 0.8992 0.8992 0.6425
0.6425 1.0481 0.8394 0.8394 0.6918 0.6918 0.8795 0.0651 0.0651 0.7301
0.7301 0.3648 0.3648 0.6432 0.6432 0.5293 0.5293 0.4084 0.4084 0.5210
0.5210 0.4364 0.3664 0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78029.15141803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46729581
PAW double counting = 81707.40236187 -81310.59361461
entropy T*S EENTRO = 0.01205771
eigenvalues EBANDS = -5195.34890794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54392805 eV
energy without entropy = -845.55598576 energy(sigma->0) = -845.54794729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) : 0.4960602E-06 (-0.3031836E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6214173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.95112615
-Hartree energ DENC = -78029.16239615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46726340
PAW double counting = 81707.32650759 -81310.51778550
entropy T*S EENTRO = 0.01205999
eigenvalues EBANDS = -5195.33787402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.54392755 eV
energy without entropy = -845.55598754 energy(sigma->0) = -845.54794755
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.1846 2 -90.2318 3 -90.0318 4 -90.0010 5 -89.9424
6 -90.2125 7 -90.2795 8 -90.0892 9 -90.1814 10 -89.8328
11 -89.9792 12 -90.2529 13 -90.2017 14 -90.0546 15 -90.3173
16 -90.2109 17 -90.9078 18 -90.0149 19 -90.2022 20 -90.1824
21 -90.2123 22 -90.1137 23 -90.1133 24 -90.4125 25 -89.9979
26 -90.3788 27 -90.1800 28 -90.9801 29 -90.5642 30 -90.3191
31 -90.6392 32 -75.5177 33 -76.1498 34 -76.1129 35 -75.8909
36 -76.5314 37 -75.9814 38 -76.1088 39 -75.5866 40 -76.0816
41 -76.0786 42 -76.0882 43 -75.6175 44 -76.0963 45 -76.1577
46 -76.1031 47 -76.4521 48 -75.5440 49 -75.8867 50 -76.0690
51 -75.8249 52 -76.5130 53 -76.0828 54 -76.1217 55 -76.0375
56 -76.0722 57 -76.1223 58 -76.0711 59 -76.1573 60 -76.0358
61 -76.0024 62 -76.2489 63 -75.5469 64 -76.3273 65 -76.0969
66 -76.6674 67 -76.5787 68 -76.2631 69 -76.0767 70 -76.3312
71 -76.0914 72 -76.1588 73 -76.0730 74 -76.3154 75 -76.1630
76 -76.4793 77 -76.1905 78 -76.0926 79 -75.5736 80 -75.9495
81 -76.0605 82 -76.2840 83 -76.5741 84 -76.0777 85 -76.1172
86 -76.6888 87 -76.0727 88 -76.3300 89 -76.0587 90 -76.2316
91 -76.0807 92 -75.6921 93 -76.0985 94 -76.4537 95 -75.8443
96 -76.1330 97 -76.0583 98 -76.0975 99 -75.6864 100 -75.2823
101 -75.6109 102 -39.0047 103 -40.7559 104 -39.0438 105 -40.7289
106 -39.0158 107 -40.7931 108 -39.0499 109 -40.7910 110 -40.1367
111 -40.1592 112 -40.3151 113 -39.9524 114 -39.7921 115 -39.7353
116 -39.3251 117 -39.6911
E-fermi : -1.8041 XC(G=0): -6.1421 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1488 2.00000
2 -21.7579 2.00000
3 -21.5877 2.00000
4 -21.5317 2.00000
5 -21.4539 2.00000
6 -21.4243 2.00000
7 -21.3897 2.00000
8 -21.3802 2.00000
9 -21.3744 2.00000
10 -21.3695 2.00000
11 -21.3313 2.00000
12 -21.2597 2.00000
13 -21.1755 2.00000
14 -21.0519 2.00000
15 -21.0188 2.00000
16 -20.9446 2.00000
17 -20.9174 2.00000
18 -20.8964 2.00000
19 -20.8865 2.00000
20 -20.8679 2.00000
21 -20.8359 2.00000
22 -20.8288 2.00000
23 -20.7020 2.00000
24 -20.5942 2.00000
25 -20.5185 2.00000
26 -20.4520 2.00000
27 -20.4349 2.00000
28 -20.3912 2.00000
29 -20.3848 2.00000
30 -20.3752 2.00000
31 -20.3237 2.00000
32 -20.2755 2.00000
33 -20.2122 2.00000
34 -20.1886 2.00000
35 -20.1537 2.00000
36 -20.1283 2.00000
37 -20.0729 2.00000
38 -20.0555 2.00000
39 -20.0210 2.00000
40 -19.9743 2.00000
41 -19.9511 2.00000
42 -19.9233 2.00000
43 -19.9005 2.00000
44 -19.8734 2.00000
45 -19.8438 2.00000
46 -19.8144 2.00000
47 -19.8128 2.00000
48 -19.7993 2.00000
49 -19.7912 2.00000
50 -19.7880 2.00000
51 -19.7774 2.00000
52 -19.7727 2.00000
53 -19.7533 2.00000
54 -19.7415 2.00000
55 -19.7352 2.00000
56 -19.7182 2.00000
57 -19.7116 2.00000
58 -19.7087 2.00000
59 -19.7035 2.00000
60 -19.6913 2.00000
61 -19.6809 2.00000
62 -19.6598 2.00000
63 -19.6445 2.00000
64 -19.6183 2.00000
65 -19.6096 2.00000
66 -19.4810 2.00000
67 -19.4372 2.00000
68 -19.3198 2.00000
69 -19.3067 2.00000
70 -19.1072 2.00000
71 -11.5935 2.00000
72 -11.1271 2.00000
73 -10.9596 2.00000
74 -10.8607 2.00000
75 -10.7818 2.00000
76 -10.7749 2.00000
77 -10.7275 2.00000
78 -10.6584 2.00000
79 -10.6015 2.00000
80 -10.4260 2.00000
81 -10.3370 2.00000
82 -10.0471 2.00000
83 -10.0247 2.00000
84 -9.9026 2.00000
85 -9.8512 2.00000
86 -9.7919 2.00000
87 -9.7400 2.00000
88 -9.7010 2.00000
89 -9.6930 2.00000
90 -9.6535 2.00000
91 -9.5173 2.00000
92 -9.2403 2.00000
93 -8.9823 2.00000
94 -8.9691 2.00000
95 -8.8765 2.00000
96 -8.8673 2.00000
97 -8.7962 2.00000
98 -8.7443 2.00000
99 -8.6473 2.00000
100 -8.6230 2.00000
101 -8.6225 2.00000
102 -8.5843 2.00000
103 -8.4513 2.00000
104 -8.2647 2.00000
105 -8.2230 2.00000
106 -8.1753 2.00000
107 -8.1224 2.00000
108 -8.0962 2.00000
109 -8.0664 2.00000
110 -8.0567 2.00000
111 -8.0237 2.00000
112 -7.9639 2.00000
113 -7.9569 2.00000
114 -7.9259 2.00000
115 -7.9082 2.00000
116 -7.8855 2.00000
117 -7.8746 2.00000
118 -7.8082 2.00000
119 -7.7983 2.00000
120 -7.7814 2.00000
121 -7.7054 2.00000
122 -7.6692 2.00000
123 -7.6624 2.00000
124 -7.6398 2.00000
125 -7.6214 2.00000
126 -7.6018 2.00000
127 -7.5598 2.00000
128 -7.4903 2.00000
129 -7.4806 2.00000
130 -7.4592 2.00000
131 -7.4230 2.00000
132 -7.4207 2.00000
133 -7.3888 2.00000
134 -7.2904 2.00000
135 -7.2786 2.00000
136 -7.1797 2.00000
137 -7.1452 2.00000
138 -6.8855 2.00000
139 -6.7952 2.00000
140 -6.7512 2.00000
141 -6.6632 2.00000
142 -6.2723 2.00000
143 -5.9421 2.00000
144 -5.8113 2.00000
145 -5.7339 2.00000
146 -5.7299 2.00000
147 -5.6154 2.00000
148 -5.5344 2.00000
149 -5.5000 2.00000
150 -5.4750 2.00000
151 -5.4385 2.00000
152 -5.4205 2.00000
153 -5.4142 2.00000
154 -5.4002 2.00000
155 -5.3623 2.00000
156 -5.3414 2.00000
157 -5.3242 2.00000
158 -5.2860 2.00000
159 -5.2557 2.00000
160 -5.2281 2.00000
161 -5.2095 2.00000
162 -5.1768 2.00000
163 -5.1647 2.00000
164 -5.1518 2.00000
165 -5.1160 2.00000
166 -5.0895 2.00000
167 -5.0661 2.00000
168 -5.0270 2.00000
169 -4.9840 2.00000
170 -4.9721 2.00000
171 -4.9500 2.00000
172 -4.9175 2.00000
173 -4.9021 2.00000
174 -4.8746 2.00000
175 -4.8415 2.00000
176 -4.8255 2.00000
177 -4.8192 2.00000
178 -4.7844 2.00000
179 -4.7743 2.00000
180 -4.7360 2.00000
181 -4.7045 2.00000
182 -4.6866 2.00000
183 -4.6514 2.00000
184 -4.6471 2.00000
185 -4.6247 2.00000
186 -4.6115 2.00000
187 -4.5851 2.00000
188 -4.5772 2.00000
189 -4.5517 2.00000
190 -4.5113 2.00000
191 -4.5046 2.00000
192 -4.4856 2.00000
193 -4.4489 2.00000
194 -4.4283 2.00000
195 -4.3928 2.00000
196 -4.3691 2.00000
197 -4.3613 2.00000
198 -4.3423 2.00000
199 -4.2886 2.00000
200 -4.2658 2.00000
201 -4.2269 2.00000
202 -4.2178 2.00000
203 -4.2074 2.00000
204 -4.1936 2.00000
205 -4.1897 2.00000
206 -4.1499 2.00000
207 -4.1334 2.00000
208 -4.1135 2.00000
209 -4.0690 2.00000
210 -4.0666 2.00000
211 -4.0040 2.00000
212 -3.9787 2.00000
213 -3.9711 2.00000
214 -3.9270 2.00000
215 -3.9070 2.00000
216 -3.9016 2.00000
217 -3.8869 2.00000
218 -3.8661 2.00000
219 -3.8529 2.00000
220 -3.8145 2.00000
221 -3.7846 2.00000
222 -3.7288 2.00000
223 -3.7197 2.00000
224 -3.6971 2.00000
225 -3.6631 2.00000
226 -3.6491 2.00000
227 -3.6367 2.00000
228 -3.6174 2.00000
229 -3.6031 2.00000
230 -3.5842 2.00000
231 -3.5639 2.00000
232 -3.5143 2.00000
233 -3.5040 2.00000
234 -3.4891 2.00000
235 -3.4736 2.00000
236 -3.4621 2.00000
237 -3.4417 2.00000
238 -3.4240 2.00000
239 -3.4072 2.00000
240 -3.3737 2.00000
241 -3.3674 2.00000
242 -3.3393 2.00000
243 -3.2936 2.00000
244 -3.2583 2.00000
245 -3.2514 2.00000
246 -3.2381 2.00000
247 -3.2224 2.00000
248 -3.1894 2.00000
249 -3.1664 2.00000
250 -3.1435 2.00000
251 -3.1215 2.00000
252 -3.0810 2.00000
253 -3.0662 2.00000
254 -3.0497 2.00000
255 -3.0397 2.00000
256 -3.0339 2.00000
257 -3.0190 2.00000
258 -3.0042 2.00000
259 -2.9731 2.00000
260 -2.9576 2.00000
261 -2.9392 2.00000
262 -2.9302 2.00000
263 -2.8904 2.00000
264 -2.8407 2.00000
265 -2.8204 2.00000
266 -2.7757 2.00000
267 -2.7527 2.00000
268 -2.7271 2.00000
269 -2.7104 2.00000
270 -2.6920 2.00000
271 -2.6347 2.00000
272 -2.6265 2.00000
273 -2.5966 2.00000
274 -2.5545 2.00000
275 -2.5321 2.00000
276 -2.4850 2.00002
277 -2.4724 2.00002
278 -2.4150 2.00014
279 -2.3272 2.00136
280 -1.9754 2.00619
281 2.6478 -0.00000
282 3.0614 -0.00000
283 3.5277 0.00000
284 3.8845 0.00000
285 4.3322 0.00000
286 4.3562 0.00000
287 4.4747 0.00000
288 4.5238 0.00000
289 4.6473 0.00000
290 4.7802 0.00000
291 4.8508 0.00000
292 5.0156 0.00000
293 5.0602 0.00000
294 5.1993 0.00000
295 5.2529 0.00000
296 5.2978 0.00000
297 5.3578 0.00000
298 5.3940 0.00000
299 5.4599 0.00000
300 5.5157 0.00000
301 5.5644 0.00000
302 5.6692 0.00000
303 5.7574 0.00000
304 5.8075 0.00000
305 5.8887 0.00000
306 5.9583 0.00000
307 6.0130 0.00000
308 6.0638 0.00000
309 6.1270 0.00000
310 6.1937 0.00000
311 6.2041 0.00000
312 6.2361 0.00000
313 6.2543 0.00000
314 6.3455 0.00000
315 6.3678 0.00000
316 6.3817 0.00000
317 6.4110 0.00000
318 6.4444 0.00000
319 6.4985 0.00000
320 6.5099 0.00000
321 6.5731 0.00000
322 6.5903 0.00000
323 6.6014 0.00000
324 6.6444 0.00000
325 6.6512 0.00000
326 6.7075 0.00000
327 6.7547 0.00000
328 6.7610 0.00000
329 6.8174 0.00000
330 6.8387 0.00000
331 6.8652 0.00000
332 6.8835 0.00000
333 6.9152 0.00000
334 6.9400 0.00000
335 6.9815 0.00000
336 7.0124 0.00000
337 7.0471 0.00000
338 7.0719 0.00000
339 7.1116 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1309 2.00000
2 -21.6866 2.00000
3 -21.6481 2.00000
4 -21.5840 2.00000
5 -21.5145 2.00000
6 -21.4374 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57509.70704 57574.06940-69059.01389 -23.46148 322.78415 -146.53482
Hartree 67620.33891 67338.07436-56917.34206 18.41555 323.81833 -67.86460
E(xc) -2609.47089 -2607.60597 -2609.05672 0.77368 -0.06614 -0.35323
Local ************************118084.52028 25.75084 -653.08026 177.69031
n-local -803.44266 -795.81016 -779.46955 -10.45443 -1.51025 -2.23996
augment 336.86531 331.05098 328.73778 0.04286 0.43992 2.71066
Kinetic 10551.25517 10458.04666 10418.56123 -1.52567 4.61783 40.48705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6118369 -32.8079865 -49.4657378 9.5413419 -2.9964129 3.8954131
in kB -14.8455031 -23.6296779 -35.6272840 6.8720717 -2.1581414 2.8056387
external PRESSURE = -24.7008217 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.761E+02 0.114E+03 -.995E+03 -.886E+02 -.116E+03 0.102E+04 0.126E+02 0.188E+01 -.294E+02 0.560E-01 0.214E-01 0.196E+00
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0.455E+02 0.638E+02 -.178E+03 -.592E+02 -.774E+02 0.162E+03 0.130E+02 0.139E+02 0.173E+02 -.248E-01 0.326E-02 0.380E-01
0.121E+01 -.921E+02 0.655E+03 -.338E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.407E+01 -.109E-02 0.691E-03 -.499E-01
0.273E+02 0.174E+02 -.388E+03 -.373E+02 -.110E+02 0.400E+03 0.999E+01 -.635E+01 -.123E+02 0.155E-01 -.186E-01 0.536E-01
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0.692E+02 -.960E+02 -.641E+03 -.844E+02 0.911E+02 0.620E+03 0.147E+02 0.518E+01 0.218E+02 0.152E-01 -.516E-01 0.258E+00
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0.441E+02 -.129E+03 -.842E+03 -.239E+02 0.118E+03 0.844E+03 -.201E+02 0.122E+02 -.246E+00 0.820E-01 -.244E-01 0.209E+00
0.545E+02 0.898E+02 -.920E+03 -.534E+02 -.933E+02 0.934E+03 -.186E+01 0.421E+01 -.144E+02 0.134E+00 0.120E+00 0.235E+00
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0.121E+03 -.123E+03 -.826E+03 -.146E+03 0.140E+03 0.810E+03 0.263E+02 -.182E+02 0.158E+02 0.105E+00 -.877E-01 0.347E-01
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.363E-03 0.112E-02 -.936E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.218E-03 0.416E-03 -.106E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.312E-03 0.575E-03 -.969E-02
-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.200E-03 -.271E-03 -.106E-01
-.295E+02 0.389E+02 -.277E+02 0.349E+02 -.421E+02 0.231E+02 -.545E+01 0.321E+01 0.460E+01 0.175E-01 -.290E-02 0.116E-01
0.455E+02 0.541E+02 -.950E+02 -.513E+02 -.588E+02 0.916E+02 0.578E+01 0.464E+01 0.341E+01 -.125E-01 -.869E-02 0.173E-01
0.482E+02 -.749E+02 -.146E+03 -.532E+02 0.814E+02 0.145E+03 0.502E+01 -.656E+01 0.539E+00 -.429E-02 -.799E-02 0.179E-01
-.252E+02 0.746E+02 -.161E+03 0.275E+02 -.823E+02 0.161E+03 -.228E+01 0.777E+01 -.352E+00 -.496E-02 0.594E-02 0.277E-01
0.268E+02 -.394E+01 -.197E+03 -.311E+02 0.142E+01 0.203E+03 0.420E+01 0.256E+01 -.650E+01 -.524E-02 -.653E-03 0.251E-01
-.830E+02 -.418E+02 -.160E+03 0.901E+02 0.464E+02 0.161E+03 -.708E+01 -.428E+01 -.140E+01 -.745E-01 -.422E-01 -.752E-02
-.134E+02 0.135E+00 -.183E+03 0.156E+02 -.114E+01 0.188E+03 -.252E+01 0.117E+01 -.665E+01 0.129E-01 -.880E-02 -.369E-01
0.407E+02 -.679E+02 -.191E+03 -.416E+02 0.696E+02 0.195E+03 0.153E+01 -.335E+01 -.522E+01 0.173E-01 -.132E-01 0.290E-01
-----------------------------------------------------------------------------------------------
-.861E+02 -.867E+02 0.416E+02 0.874E-12 -.213E-12 0.637E-11 0.859E+02 0.867E+02 -.436E+02 0.237E+00 -.670E-01 0.212E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.007364 0.078932 0.180282
3.59852 1.21201 7.19910 -0.065817 -0.056236 0.037026
2.95767 0.86561 14.27110 0.024592 0.001687 -0.067026
0.93550 3.87752 3.50982 -0.002039 -0.036990 0.070666
0.86725 3.72603 10.84013 -0.086812 0.410264 -0.407759
3.38170 3.61775 5.35951 -0.004423 0.015665 0.015637
3.33339 3.40205 12.58420 0.094810 0.300833 0.454067
1.21249 6.15458 8.95201 -0.093610 -0.189253 0.291080
3.65594 6.08705 7.18763 -0.013400 0.011084 0.140686
3.13371 5.82287 14.45244 -0.429706 -0.155599 -0.977641
1.06302 8.73520 3.43736 0.002864 -0.001210 0.064449
0.81718 8.54004 10.86348 0.276165 -0.134194 0.026657
3.46113 8.49872 5.35635 -0.011842 -0.034537 0.015016
3.32884 8.18779 12.62631 0.037555 -0.193004 0.091967
6.04509 1.69179 9.06343 0.025579 -0.041015 -0.099114
8.42924 0.96791 7.22369 0.067993 -0.022388 0.002607
7.92537 1.18755 14.44803 -0.062197 -0.012998 0.016302
5.77098 3.59982 3.48316 0.047504 -0.012531 0.093060
5.80366 4.14238 10.80307 -0.240239 0.822375 -0.137966
8.20936 3.39079 5.37960 0.029220 0.032446 0.016318
8.12526 3.44315 12.56081 -0.028654 0.025659 0.021240
6.11699 6.61877 9.02632 -0.065722 -0.052284 0.216091
8.49158 5.89577 7.15046 0.042551 0.033516 0.115696
7.95234 6.39658 15.27706 -0.695374 -0.221800 0.088423
5.84218 8.47711 3.46119 0.040816 0.002768 0.099569
5.70641 9.01642 10.85556 0.386429 -0.669827 0.674860
8.30775 8.28976 5.30811 -0.000421 0.011315 -0.002415
8.15674 8.34275 12.76801 -0.057786 0.005616 0.034741
9.39817 3.77952 15.24415 0.012365 0.011724 0.023373
5.30092 2.10680 15.26578 -0.056064 0.767924 0.437184
5.75923 4.92591 16.80749 0.237551 0.132934 0.499143
0.65333 0.17188 2.42458 -0.010583 -0.006867 -0.016828
0.74994 0.30361 10.27605 -0.116822 0.033744 -0.121912
2.89341 2.36961 6.29161 -0.000547 0.034150 -0.013440
2.96786 1.82972 12.94561 -0.019894 0.071394 0.016413
1.46045 2.64167 2.52413 0.009263 0.028953 -0.026715
1.47769 2.71859 9.72552 -0.022959 -0.161283 -0.125772
4.03057 4.79419 6.27937 0.018631 -0.098182 -0.053410
3.46955 4.30762 13.96704 -0.010840 -0.093608 -0.085581
4.48867 3.03385 4.31613 0.045352 -0.019048 -0.039154
4.32554 3.67707 11.26406 -0.479942 -0.661864 1.323449
2.12600 4.26732 4.55778 -0.059025 0.022658 -0.029513
1.89206 3.96086 12.04437 -0.021057 0.012322 -0.017636
2.56083 0.70821 8.35057 0.047569 -0.003942 -0.063017
1.47338 0.71378 14.92739 -0.051469 -0.010996 0.009501
0.09234 1.43359 7.87808 -0.050009 0.022363 -0.076699
8.73360 2.24938 15.41380 0.020811 0.027118 0.029544
0.45069 5.09392 2.57366 -0.007293 0.002274 -0.010840
0.64666 5.15975 10.10701 -0.227093 0.147750 -0.433393
2.96019 7.25541 6.28748 -0.018047 0.072328 -0.056242
3.66414 6.69696 13.16691 0.008286 0.286335 0.057634
1.57142 7.45479 2.50207 0.005909 -0.015667 -0.022166
1.35941 7.60751 9.65855 -0.026054 0.087828 -0.014138
4.06550 9.69238 6.28906 0.020794 -0.054511 -0.027991
3.64135 9.19485 13.86428 -0.024809 -0.010716 -0.019568
4.59993 7.91068 4.35144 0.036927 0.002753 -0.023489
4.24174 8.50351 11.33393 0.352112 0.149988 -0.380936
2.23129 9.13437 4.50555 -0.044561 0.023596 -0.023755
1.78177 8.44066 12.17435 -0.016970 -0.009465 -0.013389
2.65578 5.64968 8.40041 0.067297 0.022065 -0.107216
0.23574 6.28246 7.66394 -0.029005 0.056459 -0.110814
9.05426 5.28112 15.88519 -0.086904 0.020832 0.043592
5.39286 9.64919 2.45196 0.008420 -0.011487 -0.026472
5.56414 0.80571 10.34677 0.086331 -0.031631 0.186591
7.92117 1.92295 6.01240 -0.027744 0.047733 -0.008673
7.62630 1.95068 13.02318 0.014156 0.006361 -0.007790
6.29447 2.33133 2.54012 -0.011940 0.011889 -0.023779
6.37552 3.18754 9.61375 0.070164 -0.086685 0.119945
8.52188 4.35878 6.64657 -0.007596 -0.112165 -0.083262
8.94325 4.18217 13.72950 0.013973 0.009773 0.016189
9.45771 3.23266 4.35854 0.079484 -0.023731 -0.048713
9.17844 3.20512 11.41567 1.198127 -0.306290 -1.848265
6.93539 3.97313 4.56129 -0.070375 0.017823 -0.035944
6.83873 4.25370 12.05381 -0.013598 0.013214 -0.021825
7.34988 0.97375 8.43341 -0.062008 0.019133 0.023501
6.50956 0.94120 15.25563 -0.110792 0.153433 0.044217
4.90850 1.83569 7.92020 0.037141 0.007235 0.026880
3.83605 1.44471 15.52677 0.133929 -0.010756 0.024852
5.35614 4.78866 2.48025 -0.007582 0.012699 -0.049829
5.68422 5.66589 10.26642 -0.178452 0.074326 -0.378673
8.00619 6.80270 5.89388 -0.030667 0.059190 -0.045911
8.08325 7.00294 13.72777 0.015044 -0.082803 0.118612
6.33458 7.19421 2.52223 0.007799 0.003477 -0.024988
6.27448 8.11851 9.63065 -0.006500 0.085323 -0.125107
8.62408 9.22829 6.60010 0.010437 -0.052890 -0.033280
8.63258 9.53314 13.90343 0.001945 0.044269 0.009412
9.55504 8.15649 4.28762 0.084413 -0.021412 -0.034751
9.08290 8.09782 11.38952 -0.708521 0.284098 1.678799
7.03777 8.88650 4.49301 -0.085110 0.046680 -0.053755
6.71659 8.84576 12.16474 -0.015967 0.018942 -0.015624
7.51958 6.08489 8.43223 0.004812 -0.016251 -0.062185
6.50540 5.60176 15.41073 -0.549720 0.242371 1.052895
5.02470 6.66391 7.83341 -0.030103 0.015520 -0.101055
3.87850 6.02838 15.88789 0.197610 0.827912 1.803949
5.48769 3.31914 16.33286 -0.648187 0.779997 0.023231
5.29097 2.65893 13.70731 -0.038377 -0.060616 0.013590
8.09182 7.60863 16.37713 0.048481 0.006287 0.008740
1.18106 3.56231 15.75815 -0.045321 -0.023989 -0.021297
1.58675 6.31368 14.62079 -0.108823 0.032890 0.103337
6.98318 4.50341 17.85760 0.057302 -0.001084 0.300639
4.73618 5.85790 18.04722 1.748483 -1.588225 -0.382558
0.96103 1.11568 2.52083 0.001983 -0.017306 -0.004666
1.90207 2.92574 1.70741 0.006611 -0.015916 0.010481
0.89076 5.98822 2.57460 0.007398 0.002831 0.001544
2.00258 7.70348 1.66802 -0.001118 -0.010306 0.026579
5.72800 0.84158 2.53904 0.004960 -0.012989 -0.019621
6.67070 2.59686 1.68494 0.003570 -0.011355 0.013049
5.73064 5.71084 2.54542 0.014386 0.013802 0.001125
6.72419 7.44694 1.66909 0.008726 -0.015985 0.021306
5.98734 2.24231 13.15254 -0.027422 -0.011529 -0.006452
0.79490 0.15842 14.49672 -0.045422 -0.018535 -0.013925
7.49107 8.36799 16.28537 0.024530 -0.023514 -0.005329
1.43581 2.61555 15.78694 0.004720 0.033206 -0.008735
1.10616 5.99310 15.40789 -0.103762 0.039570 -0.010446
7.78635 5.02200 18.00433 -0.054785 0.279745 -0.117639
5.10731 5.68153 18.97047 -0.323473 0.164321 -1.514430
3.59388 6.59402 16.72222 0.704837 -1.596231 -2.095220
-----------------------------------------------------------------------------------
total drift: -0.004732 -0.037178 0.062517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.5439275542 eV
energy without entropy= -845.5559875425 energy(sigma->0) = -845.54794755
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.603 0.915 0.462 1.979
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.982 0.500 2.110
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.992 0.521 2.138
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.925 0.449 1.990
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.933
29 0.622 0.951 0.469 2.043
30 0.622 0.960 0.482 2.063
31 0.592 0.812 0.357 1.762
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.980 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.988 0.006 4.227
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.238 2.984 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.950 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.949 0.007 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.967 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.242 2.933 0.006 4.180
93 1.231 3.007 0.005 4.242
94 1.234 2.954 0.007 4.195
95 1.227 2.970 0.004 4.201
96 1.246 2.979 0.011 4.236
97 1.243 2.954 0.011 4.208
98 1.246 2.955 0.011 4.212
99 1.245 2.962 0.011 4.217
100 1.241 2.953 0.010 4.204
101 1.256 2.855 0.009 4.119
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.145 0.005 0.000 0.150
117 0.126 0.004 0.000 0.130
--------------------------------------------------
tot 108.07 238.94 15.96 362.96
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1106.908
User time (sec): 843.183
System time (sec): 263.725
Elapsed time (sec): 1108.296
Maximum memory used (kb): 962872.
Average memory used (kb): N/A
Minor page faults: 434300
Major page faults: 0
Voluntary context switches: 40774