iterations/neb0_image07_iter62_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 2025.07.01 17:02:09
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 0.303 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 1.59 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 0.348 0.537- 39 1.63 43 1.64 35 1.65 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 0.317 0.595 0.614- 39 1.61 51 1.63 99 1.64 94 1.65
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 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 57 1.61 51 1.61 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 0.810 0.124 0.618- 66 1.64 76 1.65 47 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 0.354 0.536- 72 1.58 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 0.813 0.660 0.654- 92 1.63 97 1.65 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 0.835 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.593 0.505 0.719- 95 1.65 92 1.66 101 1.68 100 1.69
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 0.303 0.187 0.552- 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 0.353 0.440 0.595- 10 1.61 7 1.63
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 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.67
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 0.373 0.688 0.561- 14 1.61 10 1.63
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 0.945 0.591- 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 0.182 0.867 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 0.923 0.541 0.679- 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 0.781 0.201 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 0.430 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 1.58 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 0.665 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.152 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 0.825 0.719 0.587- 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 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
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 0.664 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.608 0.673- 117 0.96 10 1.65
95 0.551 0.349 0.698- 30 1.61 31 1.65
96 0.541 0.277 0.585- 110 0.98 30 1.65
97 0.836 0.785 0.700- 112 0.97 24 1.65
98 0.120 0.369 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.98 10 1.64
100 0.720 0.465 0.765- 115 0.97 31 1.69
101 0.489 0.584 0.766- 116 0.97 31 1.68
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 0.611 0.230 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.771 0.861 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.112 0.615 0.658- 99 0.98
115 0.799 0.528 0.766- 100 0.97
116 0.528 0.584 0.804- 101 0.97
117 0.372 0.654 0.707- 94 0.96
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
0.302590910 0.089473520 0.609348710
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341527770 0.348109540 0.536604570
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316912010 0.595003510 0.613759050
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340714000 0.841956660 0.538780640
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809526070 0.124424360 0.617783560
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833692510 0.353623140 0.536150910
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812947580 0.659505700 0.653996610
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835288680 0.855582830 0.545642180
0.962980460 0.388841430 0.650951860
0.538960860 0.225768970 0.652559160
0.593427360 0.505094090 0.718720850
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302996170 0.187292630 0.552347860
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352706710 0.440343530 0.594510600
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193601080 0.406266990 0.513938120
0.262802610 0.072679470 0.356440280
0.150268100 0.073056180 0.637287930
0.009476160 0.147120430 0.336272340
0.897241820 0.231405340 0.658391990
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.372887260 0.688330530 0.560713390
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374137540 0.945217040 0.591491250
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181825740 0.867217170 0.519836440
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923022730 0.541084020 0.678881100
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781096360 0.201415480 0.556454020
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918097650 0.429522630 0.586017820
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701877320 0.437481720 0.514513440
0.754273190 0.099930330 0.359976310
0.664683690 0.108783830 0.653407390
0.503729170 0.188385610 0.338070050
0.391628250 0.151624440 0.662808320
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825056560 0.719132870 0.587478050
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879467780 0.978880830 0.594986870
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688653460 0.907626350 0.519436650
0.771688900 0.624455430 0.359925960
0.664200040 0.587282460 0.663976170
0.515654500 0.683876040 0.334365410
0.405138040 0.608263750 0.673407650
0.550525610 0.349495630 0.697721370
0.540836170 0.277020910 0.585274360
0.836048560 0.785323750 0.699833380
0.120030470 0.368672690 0.672714630
0.160545050 0.649807310 0.624883580
0.720488090 0.465499410 0.764746100
0.489332560 0.583709030 0.765575790
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
0.611386480 0.230014960 0.562481190
0.080856780 0.015877900 0.618909560
0.770870570 0.860623940 0.696562430
0.147301990 0.271921560 0.673937720
0.112115080 0.615458300 0.658463380
0.798562560 0.527517280 0.766324420
0.527511460 0.583705140 0.803887550
0.372399920 0.654355610 0.706971900
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
0.30259091 0.08947352 0.60934871
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34152777 0.34810954 0.53660457
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31691201 0.59500351 0.61375905
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34071400 0.84195666 0.53878064
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80952607 0.12442436 0.61778356
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83369251 0.35362314 0.53615091
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81294758 0.65950570 0.65399661
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83528868 0.85558283 0.54564218
0.96298046 0.38884143 0.65095186
0.53896086 0.22576897 0.65255916
0.59342736 0.50509409 0.71872085
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30299617 0.18729263 0.55234786
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35270671 0.44034353 0.59451060
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19360108 0.40626699 0.51393812
0.26280261 0.07267947 0.35644028
0.15026810 0.07305618 0.63728793
0.00947616 0.14712043 0.33627234
0.89724182 0.23140534 0.65839199
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37288726 0.68833053 0.56071339
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37413754 0.94521704 0.59149125
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18182574 0.86721717 0.51983644
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92302273 0.54108402 0.67888110
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78109636 0.20141548 0.55645402
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91809765 0.42952263 0.58601782
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70187732 0.43748172 0.51451344
0.75427319 0.09993033 0.35997631
0.66468369 0.10878383 0.65340739
0.50372917 0.18838561 0.33807005
0.39162825 0.15162444 0.66280832
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82505656 0.71913287 0.58747805
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87946778 0.97888083 0.59498687
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68865346 0.90762635 0.51943665
0.77168890 0.62445543 0.35992596
0.66420004 0.58728246 0.66397617
0.51565450 0.68387604 0.33436541
0.40513804 0.60826375 0.67340765
0.55052561 0.34949563 0.69772137
0.54083617 0.27702091 0.58527436
0.83604856 0.78532375 0.69983338
0.12003047 0.36867269 0.67271463
0.16054505 0.64980731 0.62488358
0.72048809 0.46549941 0.76474610
0.48933256 0.58370903 0.76557579
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
0.61138648 0.23001496 0.56248119
0.08085678 0.01587790 0.61890956
0.77087057 0.86062394 0.69656243
0.14730199 0.27192156 0.67393772
0.11211508 0.61545830 0.65846338
0.79856256 0.52751728 0.76632442
0.52751146 0.58370514 0.80388755
0.37239992 0.65435561 0.70697190
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94854266 0.87185861 14.27562659
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32795588 3.39209075 12.57140015
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08809204 5.79790460 14.37895062
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32002624 8.20429512 12.62238042
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88828107 1.21243078 14.47323555
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12376660 3.44581704 12.56077195
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92162136 6.42643458 15.32162330
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13932019 8.33707288 12.78313039
9.38358976 3.78899532 15.25029187
5.25180709 2.19996509 15.28794718
5.78254609 4.92179844 16.83796208
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95249164 1.82503932 12.94022891
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43688705 4.29084827 13.92800409
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88651088 3.95879556 12.04037782
2.56083273 0.70821201 8.35056882
1.46426045 0.71188280 14.93017769
0.09233874 1.43358855 7.87808077
8.74301141 2.25488768 15.42459686
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.63353279 6.70731295 13.13621387
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64571591 9.21049731 13.85726773
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77176819 8.45044161 12.17856177
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.99422885 5.27249584 15.90460917
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61125288 1.96265689 13.03642672
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94623729 4.18540595 13.72903796
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83931721 4.26296187 12.05385623
7.34987933 0.97375311 8.43340980
6.47689057 1.06002445 15.30781924
4.90849823 1.83568967 7.92019695
3.81615099 1.47747706 15.52806122
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03961514 7.00746081 13.76324776
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56981548 9.53852805 13.93916199
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71045968 8.84420159 12.16919562
7.51958358 6.08489354 8.43223021
6.47217773 5.72266822 15.55542124
5.02470246 6.66390697 7.83340583
3.94779471 5.92711662 15.77637893
5.36449771 3.40559726 16.34599299
5.27008071 2.69938039 13.71162042
8.14672470 7.65244592 16.39547248
1.16961531 3.59246467 15.76014308
1.56440234 6.33193037 14.63957255
7.02066651 4.53597521 17.91622691
4.76821305 5.68784758 17.93566462
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
5.95754550 2.24133938 13.17762933
0.78789434 0.15471934 14.49961512
7.51160951 8.38619507 16.31884171
1.43535773 2.64969070 15.78879724
1.09248522 5.99722262 15.42626936
7.78144912 5.14029718 17.95320329
5.14024047 5.68780967 18.83322028
3.62878399 6.37625046 16.56271144
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1365 (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) : 0.4237894E+04 (-0.2386354E+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 = 46038.40685800
-Hartree energ DENC = -76144.37616678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08157593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01918702
eigenvalues EBANDS = -1929.25871761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.89427892 eV
energy without entropy = 4237.91346594 energy(sigma->0) = 4237.90067459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666810E+04 (-0.4569132E+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 = 46038.40685800
-Hartree energ DENC = -76144.37616678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08157593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01497477
eigenvalues EBANDS = -6596.10267973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.91552141 eV
energy without entropy = -428.93049618 energy(sigma->0) = -428.92051300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138886E+03 (-0.5116632E+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 = 46038.40685800
-Hartree energ DENC = -76144.37616678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08157593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03310210
eigenvalues EBANDS = -7110.00944303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80415738 eV
energy without entropy = -942.83725948 energy(sigma->0) = -942.81519142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224262E+02 (-0.1219696E+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 = 46038.40685800
-Hartree energ DENC = -76144.37616678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08157593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03530319
eigenvalues EBANDS = -7122.25426514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04677841 eV
energy without entropy = -955.08208159 energy(sigma->0) = -955.05854613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4010529E+00 (-0.4005205E+00)
number of electron 560.0000266 magnetization
augmentation part 51.8989156 magnetization
Broyden mixing:
rms(total) = 0.81203E+01 rms(broyden)= 0.81147E+01
rms(prec ) = 0.84324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -76144.37616678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08157593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03451302
eigenvalues EBANDS = -7122.65452793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44783135 eV
energy without entropy = -955.48234438 energy(sigma->0) = -955.45933570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081024E+03 (-0.4706780E+02)
number of electron 560.0000230 magnetization
augmentation part 42.2601142 magnetization
Broyden mixing:
rms(total) = 0.37588E+01 rms(broyden)= 0.37565E+01
rms(prec ) = 0.37919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77462.16851952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93308266
PAW double counting = 45874.83505351 -45478.20623680
entropy T*S EENTRO = 0.03704358
eigenvalues EBANDS = -5756.89987196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34541955 eV
energy without entropy = -847.38246312 energy(sigma->0) = -847.35776741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4953302E+00 (-0.1452551E+01)
number of electron 560.0000230 magnetization
augmentation part 41.5702458 magnetization
Broyden mixing:
rms(total) = 0.14606E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77680.33675193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07676153
PAW double counting = 65484.93715639 -65087.99915719
entropy T*S EENTRO = 0.07577474
eigenvalues EBANDS = -5549.72790186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85008932 eV
energy without entropy = -846.92586406 energy(sigma->0) = -846.87534757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2869567E+00 (-0.1021069E+00)
number of electron 560.0000231 magnetization
augmentation part 41.7890429 magnetization
Broyden mixing:
rms(total) = 0.62082E+00 rms(broyden)= 0.62068E+00
rms(prec ) = 0.64109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
1.0604 1.0604 2.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77790.36368332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00100315
PAW double counting = 75419.42714936 -75022.53045911
entropy T*S EENTRO = 0.06359865
eigenvalues EBANDS = -5443.28477032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56313260 eV
energy without entropy = -846.62673125 energy(sigma->0) = -846.58433215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.1283485E+00 (-0.7757695E-01)
number of electron 560.0000231 magnetization
augmentation part 41.7300043 magnetization
Broyden mixing:
rms(total) = 0.17582E+00 rms(broyden)= 0.17547E+00
rms(prec ) = 0.19591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
2.5252 1.0994 1.0994 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77906.67687057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06464673
PAW double counting = 82312.75935448 -81916.37700942
entropy T*S EENTRO = 0.06436674
eigenvalues EBANDS = -5331.39330101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43478406 eV
energy without entropy = -846.49915080 energy(sigma->0) = -846.45623964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.1879753E-01 (-0.1475492E-01)
number of electron 560.0000231 magnetization
augmentation part 41.6998438 magnetization
Broyden mixing:
rms(total) = 0.11177E+00 rms(broyden)= 0.11104E+00
rms(prec ) = 0.12976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.5161 1.3201 1.0369 0.9476 0.5127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77944.66279700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28668750
PAW double counting = 83304.86154233 -82908.54343863
entropy T*S EENTRO = 0.09563364
eigenvalues EBANDS = -5294.57764336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41598653 eV
energy without entropy = -846.51162017 energy(sigma->0) = -846.44786441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.2513808E-01 (-0.7315279E-02)
number of electron 560.0000229 magnetization
augmentation part 41.6868729 magnetization
Broyden mixing:
rms(total) = 0.88817E-01 rms(broyden)= 0.88354E-01
rms(prec ) = 0.10216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.5245 1.5202 0.9789 0.8643 0.8643 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77960.70359584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52244182
PAW double counting = 82946.16273418 -82549.78941329
entropy T*S EENTRO = 0.09789525
eigenvalues EBANDS = -5278.80493956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39084845 eV
energy without entropy = -846.48874370 energy(sigma->0) = -846.42348020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.7825815E-02 (-0.5066999E-02)
number of electron 560.0000231 magnetization
augmentation part 41.6789045 magnetization
Broyden mixing:
rms(total) = 0.58509E-01 rms(broyden)= 0.58269E-01
rms(prec ) = 0.70805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
2.5603 1.6626 1.0063 0.9614 0.9614 0.4880 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77971.52933492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65812507
PAW double counting = 82740.49946842 -82344.07393659
entropy T*S EENTRO = 0.10502223
eigenvalues EBANDS = -5268.16639584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38302263 eV
energy without entropy = -846.48804486 energy(sigma->0) = -846.41803004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.5917265E-02 (-0.3514345E-02)
number of electron 560.0000229 magnetization
augmentation part 41.6813505 magnetization
Broyden mixing:
rms(total) = 0.36929E-01 rms(broyden)= 0.36641E-01
rms(prec ) = 0.46808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.5863 2.0499 1.1444 1.1444 1.0119 0.7395 0.3605 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77983.46238213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73266587
PAW double counting = 82610.93135255 -82214.45927582
entropy T*S EENTRO = 0.11357429
eigenvalues EBANDS = -5256.35706911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37710537 eV
energy without entropy = -846.49067966 energy(sigma->0) = -846.41496346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4150199E-02 (-0.1161896E-02)
number of electron 560.0000230 magnetization
augmentation part 41.6862866 magnetization
Broyden mixing:
rms(total) = 0.31852E-01 rms(broyden)= 0.31701E-01
rms(prec ) = 0.41501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
2.5886 2.3188 1.1066 1.1066 1.0240 0.8370 0.8370 0.3524 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -77997.90757195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79291950
PAW double counting = 82411.58804803 -82015.05489721
entropy T*S EENTRO = 0.11854780
eigenvalues EBANDS = -5242.03403033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37295517 eV
energy without entropy = -846.49150297 energy(sigma->0) = -846.41247110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) :-0.1373731E-02 (-0.2413363E-02)
number of electron 560.0000229 magnetization
augmentation part 41.6838568 magnetization
Broyden mixing:
rms(total) = 0.59003E-01 rms(broyden)= 0.58662E-01
rms(prec ) = 0.68758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.6434 2.6434 1.0688 1.0688 1.0667 1.0667 0.6300 0.4584 0.3189 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78008.49173206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85213928
PAW double counting = 82341.58123435 -81945.03242859
entropy T*S EENTRO = 0.12850845
eigenvalues EBANDS = -5231.53607934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37432890 eV
energy without entropy = -846.50283735 energy(sigma->0) = -846.41716505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.2083498E-02 (-0.3095254E-02)
number of electron 560.0000230 magnetization
augmentation part 41.6839295 magnetization
Broyden mixing:
rms(total) = 0.43737E-01 rms(broyden)= 0.43204E-01
rms(prec ) = 0.52094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.7558 2.6118 1.3490 1.3490 1.0899 1.0899 0.7818 0.4939 0.4939 0.3049
0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78015.07668518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88649724
PAW double counting = 82279.75438507 -81883.18901973
entropy T*S EENTRO = 0.12485440
eigenvalues EBANDS = -5224.99630620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37224540 eV
energy without entropy = -846.49709981 energy(sigma->0) = -846.41386354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.1771911E-02 (-0.1077633E-02)
number of electron 560.0000229 magnetization
augmentation part 41.6824682 magnetization
Broyden mixing:
rms(total) = 0.38000E-01 rms(broyden)= 0.37643E-01
rms(prec ) = 0.44236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.8153 2.4523 2.2599 1.0417 1.0417 1.0415 0.9206 0.6964 0.6964 0.4128
0.3269 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78024.45240113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92578990
PAW double counting = 82306.84308712 -81910.27660428
entropy T*S EENTRO = 0.13184713
eigenvalues EBANDS = -5215.66976504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37401731 eV
energy without entropy = -846.50586444 energy(sigma->0) = -846.41796636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1683750E-02 (-0.3751003E-03)
number of electron 560.0000229 magnetization
augmentation part 41.6839180 magnetization
Broyden mixing:
rms(total) = 0.83114E-02 rms(broyden)= 0.81042E-02
rms(prec ) = 0.11744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
3.4439 2.4507 2.4507 1.1129 1.1129 1.0384 1.0384 0.7465 0.7465 0.5707
0.4166 0.3244 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78031.72913358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93588842
PAW double counting = 82351.28102482 -81954.71202611
entropy T*S EENTRO = 0.13198614
eigenvalues EBANDS = -5208.40746974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37570106 eV
energy without entropy = -846.50768720 energy(sigma->0) = -846.41969644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3361434E-02 (-0.2080951E-03)
number of electron 560.0000230 magnetization
augmentation part 41.6845597 magnetization
Broyden mixing:
rms(total) = 0.20854E-01 rms(broyden)= 0.20726E-01
rms(prec ) = 0.23969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
4.2611 2.5686 2.3894 1.2614 1.2614 1.0481 1.0481 0.7890 0.7890 0.7326
0.5329 0.4251 0.3235 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78038.55257943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95437890
PAW double counting = 82357.49690200 -81960.92415254
entropy T*S EENTRO = 0.13382237
eigenvalues EBANDS = -5201.61146278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37906250 eV
energy without entropy = -846.51288486 energy(sigma->0) = -846.42366995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.1917094E-02 (-0.1058035E-03)
number of electron 560.0000229 magnetization
augmentation part 41.6828083 magnetization
Broyden mixing:
rms(total) = 0.52177E-02 rms(broyden)= 0.51158E-02
rms(prec ) = 0.62742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
4.8099 2.6058 2.3466 1.2843 1.2843 1.0206 0.9668 0.9668 0.7491 0.7491
0.6773 0.5836 0.4204 0.3238 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78042.82537578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96783539
PAW double counting = 82361.24678455 -81964.67585033
entropy T*S EENTRO = 0.13637817
eigenvalues EBANDS = -5197.35478058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38097959 eV
energy without entropy = -846.51735776 energy(sigma->0) = -846.42643898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1123346E-02 (-0.2384416E-04)
number of electron 560.0000229 magnetization
augmentation part 41.6829425 magnetization
Broyden mixing:
rms(total) = 0.10504E-01 rms(broyden)= 0.10490E-01
rms(prec ) = 0.12176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
5.1329 2.6660 2.2909 1.7434 1.0809 1.0809 1.0793 1.0793 0.8648 0.8648
0.6363 0.6363 0.4959 0.4271 0.3235 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78044.29455849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96888078
PAW double counting = 82365.60327845 -81969.03214013
entropy T*S EENTRO = 0.13622570
eigenvalues EBANDS = -5195.88781824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38210294 eV
energy without entropy = -846.51832863 energy(sigma->0) = -846.42751150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.8130779E-03 (-0.1428611E-04)
number of electron 560.0000229 magnetization
augmentation part 41.6827671 magnetization
Broyden mixing:
rms(total) = 0.73171E-02 rms(broyden)= 0.73128E-02
rms(prec ) = 0.85373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
5.3301 2.9889 2.4470 1.5500 1.3819 1.3819 1.0780 1.0780 0.8869 0.8869
0.6913 0.6913 0.5535 0.5535 0.4239 0.3236 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78045.70150477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97108157
PAW double counting = 82369.80499658 -81973.23446331
entropy T*S EENTRO = 0.13681223
eigenvalues EBANDS = -5194.48386731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38291601 eV
energy without entropy = -846.51972824 energy(sigma->0) = -846.42852009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.6201511E-03 (-0.1520991E-04)
number of electron 560.0000229 magnetization
augmentation part 41.6826927 magnetization
Broyden mixing:
rms(total) = 0.22121E-02 rms(broyden)= 0.20929E-02
rms(prec ) = 0.25491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
6.5852 2.9725 2.5412 1.9396 1.3397 1.3397 1.0267 1.0267 0.8936 0.8936
0.7853 0.7853 0.7474 0.6043 0.5081 0.4245 0.3236 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78046.40326291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96930793
PAW double counting = 82375.62169103 -81979.05279686
entropy T*S EENTRO = 0.13759018
eigenvalues EBANDS = -5193.78009454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38353617 eV
energy without entropy = -846.52112635 energy(sigma->0) = -846.42939956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.3391003E-03 (-0.3199149E-05)
number of electron 560.0000229 magnetization
augmentation part 41.6827161 magnetization
Broyden mixing:
rms(total) = 0.12707E-02 rms(broyden)= 0.12674E-02
rms(prec ) = 0.15303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
7.2634 3.0428 2.5690 1.9835 1.9835 0.9695 0.9695 1.0430 1.0430 1.1570
1.0592 0.8296 0.6658 0.6658 0.5642 0.5141 0.4241 0.3236 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78046.96281572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97023148
PAW double counting = 82375.81698964 -81979.24797779
entropy T*S EENTRO = 0.13778507
eigenvalues EBANDS = -5193.22211694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38387527 eV
energy without entropy = -846.52166033 energy(sigma->0) = -846.42980362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1681950E-03 (-0.6277040E-05)
number of electron 560.0000229 magnetization
augmentation part 41.6825524 magnetization
Broyden mixing:
rms(total) = 0.26703E-02 rms(broyden)= 0.26568E-02
rms(prec ) = 0.30974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
7.4318 3.1882 2.5338 2.0694 2.0694 1.2890 1.0043 1.0043 1.0311 1.0311
0.8531 0.7546 0.7546 0.6866 0.6866 0.5346 0.5254 0.4240 0.3236 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78047.29182865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97140975
PAW double counting = 82374.44373246 -81977.87478380
entropy T*S EENTRO = 0.13828742
eigenvalues EBANDS = -5192.89488965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38404346 eV
energy without entropy = -846.52233089 energy(sigma->0) = -846.43013927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5970430E-04 (-0.8846250E-06)
number of electron 560.0000229 magnetization
augmentation part 41.6826013 magnetization
Broyden mixing:
rms(total) = 0.13886E-02 rms(broyden)= 0.13869E-02
rms(prec ) = 0.16054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
8.0469 3.4141 2.6249 2.4137 2.4137 1.2076 1.2076 0.9674 0.9674 1.1144
1.1144 0.9331 0.9331 0.8063 0.6632 0.6632 0.5593 0.5154 0.4241 0.3236
0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78047.25976664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97070228
PAW double counting = 82372.92962894 -81976.36048978
entropy T*S EENTRO = 0.13825948
eigenvalues EBANDS = -5192.92646644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38410317 eV
energy without entropy = -846.52236264 energy(sigma->0) = -846.43018966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4394250E-04 (-0.5629094E-06)
number of electron 560.0000229 magnetization
augmentation part 41.6826247 magnetization
Broyden mixing:
rms(total) = 0.14480E-02 rms(broyden)= 0.14478E-02
rms(prec ) = 0.16916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
8.2952 4.2189 2.7734 2.3913 2.3913 1.3393 1.3393 1.0336 1.0336 1.0759
1.0759 0.8807 0.8807 0.8222 0.8222 0.6732 0.6732 0.5525 0.5179 0.4240
0.3236 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78047.31039280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97072934
PAW double counting = 82372.78298244 -81976.21368539
entropy T*S EENTRO = 0.13836357
eigenvalues EBANDS = -5192.87617327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38414711 eV
energy without entropy = -846.52251068 energy(sigma->0) = -846.43026830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9400384E-05 (-0.6441188E-06)
number of electron 560.0000229 magnetization
augmentation part 41.6826247 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.40685800
-Hartree energ DENC = -78047.27746908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97041943
PAW double counting = 82372.07034784 -81975.50078460
entropy T*S EENTRO = 0.13836469
eigenvalues EBANDS = -5192.90906378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38415651 eV
energy without entropy = -846.52252120 energy(sigma->0) = -846.43027807
--------------------------------------------------------------------------------------------------------
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 -90.0796 2 -90.0990 3 -90.1384 4 -89.9027 5 -89.9189
6 -90.0898 7 -90.2369 8 -90.0233 9 -90.0476 10 -89.8055
11 -89.9027 12 -90.2151 13 -90.0875 14 -90.0754 15 -90.2126
16 -90.0591 17 -90.9764 18 -89.9062 19 -90.1676 20 -90.0578
21 -90.2490 22 -89.9972 23 -89.9798 24 -90.5266 25 -89.9076
26 -90.3388 27 -90.0695 28 -91.0957 29 -90.6359 30 -90.4422
31 -90.3940 32 -75.4568 33 -76.0798 34 -75.9721 35 -76.0060
36 -76.4504 37 -75.9194 38 -75.9639 39 -75.6091 40 -75.9703
41 -76.0894 42 -75.9912 43 -75.6911 44 -75.9615 45 -76.2449
46 -75.9341 47 -76.5220 48 -75.4385 49 -75.8995 50 -75.9241
51 -75.9254 52 -76.4378 53 -76.0481 54 -75.9841 55 -76.1354
56 -75.9773 57 -76.1010 58 -75.9872 59 -76.1830 60 -75.9186
61 -75.8887 62 -76.3938 63 -75.4457 64 -76.2659 65 -75.9337
66 -76.7102 67 -76.4821 68 -76.1896 69 -75.9306 70 -76.3873
71 -75.9898 72 -76.1749 73 -75.9832 74 -76.3059 75 -76.0051
76 -76.5272 77 -76.0544 78 -76.1981 79 -75.4427 80 -75.8569
81 -75.9125 82 -76.3934 83 -76.4881 84 -75.9826 85 -75.9640
86 -76.6877 87 -75.9998 88 -76.3066 89 -75.9958 90 -76.2488
91 -75.9306 92 -75.9851 93 -75.9451 94 -76.2244 95 -76.2671
96 -76.2571 97 -76.1634 98 -76.2010 99 -75.8059 100 -75.7220
101 -76.1387 102 -38.9362 103 -40.6808 104 -38.9495 105 -40.6615
106 -38.9183 107 -40.7058 108 -38.9362 109 -40.7142 110 -40.2326
111 -40.2431 112 -40.4420 113 -40.0792 114 -39.9367 115 -40.0072
116 -40.3139 117 -40.3750
E-fermi : -2.2875 XC(G=0): -6.1286 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2011 2.00000
2 -21.6789 2.00000
3 -21.6405 2.00000
4 -21.5362 2.00000
5 -21.4999 2.00000
6 -21.3969 2.00000
7 -21.3671 2.00000
8 -21.3286 2.00000
9 -21.2982 2.00000
10 -21.2797 2.00000
11 -21.2573 2.00000
12 -21.2384 2.00000
13 -21.2174 2.00000
14 -21.1176 2.00000
15 -21.0902 2.00000
16 -20.9664 2.00000
17 -20.9294 2.00000
18 -20.9028 2.00000
19 -20.8684 2.00000
20 -20.8006 2.00000
21 -20.7551 2.00000
22 -20.7483 2.00000
23 -20.7310 2.00000
24 -20.6903 2.00000
25 -20.6164 2.00000
26 -20.5268 2.00000
27 -20.4517 2.00000
28 -20.4208 2.00000
29 -20.3493 2.00000
30 -20.3191 2.00000
31 -20.2908 2.00000
32 -20.2887 2.00000
33 -20.2602 2.00000
34 -20.2062 2.00000
35 -20.1932 2.00000
36 -20.1228 2.00000
37 -20.0997 2.00000
38 -20.0970 2.00000
39 -20.0631 2.00000
40 -20.0372 2.00000
41 -20.0239 2.00000
42 -19.9575 2.00000
43 -19.9435 2.00000
44 -19.8912 2.00000
45 -19.8865 2.00000
46 -19.8453 2.00000
47 -19.8220 2.00000
48 -19.7883 2.00000
49 -19.7496 2.00000
50 -19.7333 2.00000
51 -19.7164 2.00000
52 -19.7123 2.00000
53 -19.6907 2.00000
54 -19.6742 2.00000
55 -19.6696 2.00000
56 -19.6516 2.00000
57 -19.6478 2.00000
58 -19.6397 2.00000
59 -19.6203 2.00000
60 -19.6192 2.00000
61 -19.6137 2.00000
62 -19.6020 2.00000
63 -19.5983 2.00000
64 -19.5826 2.00000
65 -19.5678 2.00000
66 -19.5564 2.00000
67 -19.5467 2.00000
68 -19.5324 2.00000
69 -19.5276 2.00000
70 -19.4058 2.00000
71 -11.5223 2.00000
72 -11.1062 2.00000
73 -11.0214 2.00000
74 -10.7944 2.00000
75 -10.7485 2.00000
76 -10.7144 2.00000
77 -10.7039 2.00000
78 -10.6634 2.00000
79 -10.6103 2.00000
80 -10.5695 2.00000
81 -10.3371 2.00000
82 -9.9527 2.00000
83 -9.9480 2.00000
84 -9.9326 2.00000
85 -9.7881 2.00000
86 -9.7639 2.00000
87 -9.7491 2.00000
88 -9.7295 2.00000
89 -9.6674 2.00000
90 -9.5976 2.00000
91 -9.5414 2.00000
92 -9.3132 2.00000
93 -9.0453 2.00000
94 -8.8861 2.00000
95 -8.8708 2.00000
96 -8.7861 2.00000
97 -8.7758 2.00000
98 -8.7341 2.00000
99 -8.7027 2.00000
100 -8.6215 2.00000
101 -8.5491 2.00000
102 -8.4974 2.00000
103 -8.4554 2.00000
104 -8.3224 2.00000
105 -8.2879 2.00000
106 -8.2535 2.00000
107 -8.1964 2.00000
108 -8.1183 2.00000
109 -8.0088 2.00000
110 -7.9987 2.00000
111 -7.9910 2.00000
112 -7.9691 2.00000
113 -7.8990 2.00000
114 -7.8777 2.00000
115 -7.8606 2.00000
116 -7.8137 2.00000
117 -7.8011 2.00000
118 -7.7851 2.00000
119 -7.7448 2.00000
120 -7.7049 2.00000
121 -7.6807 2.00000
122 -7.6523 2.00000
123 -7.6356 2.00000
124 -7.5921 2.00000
125 -7.5830 2.00000
126 -7.5263 2.00000
127 -7.5084 2.00000
128 -7.4779 2.00000
129 -7.4634 2.00000
130 -7.4525 2.00000
131 -7.4359 2.00000
132 -7.3832 2.00000
133 -7.3420 2.00000
134 -7.3200 2.00000
135 -7.3120 2.00000
136 -7.2384 2.00000
137 -7.1945 2.00000
138 -7.1654 2.00000
139 -7.0174 2.00000
140 -6.9472 2.00000
141 -6.7413 2.00000
142 -6.3546 2.00000
143 -6.0555 2.00000
144 -5.8507 2.00000
145 -5.7203 2.00000
146 -5.7079 2.00000
147 -5.6425 2.00000
148 -5.5811 2.00000
149 -5.5180 2.00000
150 -5.4731 2.00000
151 -5.4327 2.00000
152 -5.3970 2.00000
153 -5.3669 2.00000
154 -5.3386 2.00000
155 -5.3157 2.00000
156 -5.2889 2.00000
157 -5.2821 2.00000
158 -5.2540 2.00000
159 -5.2405 2.00000
160 -5.2245 2.00000
161 -5.2055 2.00000
162 -5.1875 2.00000
163 -5.1349 2.00000
164 -5.1188 2.00000
165 -5.1064 2.00000
166 -5.0901 2.00000
167 -5.0868 2.00000
168 -5.0034 2.00000
169 -4.9843 2.00000
170 -4.9444 2.00000
171 -4.9184 2.00000
172 -4.8934 2.00000
173 -4.8747 2.00000
174 -4.8375 2.00000
175 -4.8135 2.00000
176 -4.8094 2.00000
177 -4.7813 2.00000
178 -4.7444 2.00000
179 -4.6964 2.00000
180 -4.6931 2.00000
181 -4.6611 2.00000
182 -4.6370 2.00000
183 -4.6349 2.00000
184 -4.6123 2.00000
185 -4.5734 2.00000
186 -4.5671 2.00000
187 -4.5495 2.00000
188 -4.5272 2.00000
189 -4.5235 2.00000
190 -4.5022 2.00000
191 -4.4921 2.00000
192 -4.4407 2.00000
193 -4.4185 2.00000
194 -4.4040 2.00000
195 -4.3853 2.00000
196 -4.3818 2.00000
197 -4.3451 2.00000
198 -4.3346 2.00000
199 -4.3112 2.00000
200 -4.2640 2.00000
201 -4.2351 2.00000
202 -4.2120 2.00000
203 -4.1848 2.00000
204 -4.1522 2.00000
205 -4.1306 2.00000
206 -4.1267 2.00000
207 -4.0987 2.00000
208 -4.0761 2.00000
209 -4.0717 2.00000
210 -4.0513 2.00000
211 -4.0317 2.00000
212 -4.0143 2.00000
213 -3.9758 2.00000
214 -3.9537 2.00000
215 -3.9005 2.00000
216 -3.8658 2.00000
217 -3.8585 2.00000
218 -3.7982 2.00000
219 -3.7922 2.00000
220 -3.7703 2.00000
221 -3.7584 2.00000
222 -3.7556 2.00000
223 -3.7374 2.00000
224 -3.6910 2.00000
225 -3.6658 2.00000
226 -3.6360 2.00000
227 -3.6140 2.00000
228 -3.6049 2.00000
229 -3.5909 2.00000
230 -3.5719 2.00000
231 -3.5478 2.00000
232 -3.5373 2.00000
233 -3.5245 2.00000
234 -3.5228 2.00000
235 -3.4666 2.00000
236 -3.4398 2.00000
237 -3.4070 2.00000
238 -3.3956 2.00000
239 -3.3807 2.00000
240 -3.3513 2.00000
241 -3.3482 2.00000
242 -3.3256 2.00000
243 -3.2833 2.00000
244 -3.2688 2.00000
245 -3.2554 2.00000
246 -3.2252 2.00000
247 -3.1874 2.00000
248 -3.1692 2.00000
249 -3.1447 2.00000
250 -3.1378 2.00000
251 -3.1158 2.00000
252 -3.1063 2.00000
253 -3.0797 2.00000
254 -3.0653 2.00000
255 -3.0472 2.00000
256 -2.9998 2.00001
257 -2.9804 2.00001
258 -2.9470 2.00003
259 -2.9425 2.00004
260 -2.9363 2.00004
261 -2.9250 2.00006
262 -2.9012 2.00013
263 -2.8678 2.00032
264 -2.8634 2.00036
265 -2.8417 2.00064
266 -2.8314 2.00082
267 -2.7702 2.00339
268 -2.7333 2.00713
269 -2.7187 2.00936
270 -2.6541 2.02642
271 -2.6448 2.02994
272 -2.6020 2.04872
273 -2.5535 2.06799
274 -2.5305 2.07089
275 -2.5097 2.06626
276 -2.4801 2.04161
277 -2.4397 1.95876
278 -2.4347 1.94352
279 -2.3956 1.78302
280 -2.3778 1.68423
281 2.6598 -0.00000
282 3.1284 0.00000
283 3.6569 0.00000
284 4.0375 0.00000
285 4.3853 0.00000
286 4.4093 0.00000
287 4.4869 0.00000
288 4.5721 0.00000
289 4.6432 0.00000
290 4.8368 0.00000
291 4.9452 0.00000
292 5.0232 0.00000
293 5.1184 0.00000
294 5.3017 0.00000
295 5.3108 0.00000
296 5.3860 0.00000
297 5.4178 0.00000
298 5.4499 0.00000
299 5.5383 0.00000
300 5.5528 0.00000
301 5.5896 0.00000
302 5.6983 0.00000
303 5.7757 0.00000
304 5.8460 0.00000
305 5.8652 0.00000
306 5.9447 0.00000
307 6.0260 0.00000
308 6.0914 0.00000
309 6.1561 0.00000
310 6.2165 0.00000
311 6.2439 0.00000
312 6.2932 0.00000
313 6.3523 0.00000
314 6.3532 0.00000
315 6.4151 0.00000
316 6.4630 0.00000
317 6.4751 0.00000
318 6.5053 0.00000
319 6.5564 0.00000
320 6.5724 0.00000
321 6.6092 0.00000
322 6.6134 0.00000
323 6.6526 0.00000
324 6.6893 0.00000
325 6.7083 0.00000
326 6.7585 0.00000
327 6.8043 0.00000
328 6.8067 0.00000
329 6.8735 0.00000
330 6.8917 0.00000
331 6.9311 0.00000
332 6.9410 0.00000
333 6.9474 0.00000
334 7.0101 0.00000
335 7.0438 0.00000
336 7.0606 0.00000
337 7.1035 0.00000
338 7.1158 0.00000
339 7.1713 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1808 2.00000
2 -21.7449 2.00000
3 -21.5778 2.00000
4 -21.5175 2.00000
5 -21.4722 2.00000
6 -21.4436 2.00000
7 -21.3981 2.00000
8 -21.3377 2.00000
9 -21.2845 2.00000
10 -21.2448 2.00000
11 -21.2390 2.00000
12 -21.2144 2.00000
13 -21.1690 2.00000
14 -21.1397 2.00000
15 -21.1259 2.00000
16 -21.1045 2.00000
17 -21.0483 2.00000
18 -21.0135 2.00000
19 -20.8263 2.00000
20 -20.7536 2.00000
21 -20.7258 2.00000
22 -20.7205 2.00000
23 -20.6775 2.00000
24 -20.6259 2.00000
25 -20.5023 2.00000
26 -20.4700 2.00000
27 -20.4656 2.00000
28 -20.4398 2.00000
29 -20.4106 2.00000
30 -20.3749 2.00000
31 -20.2853 2.00000
32 -20.2639 2.00000
33 -20.2377 2.00000
34 -20.1685 2.00000
35 -20.1572 2.00000
36 -20.1360 2.00000
37 -20.1337 2.00000
38 -20.0827 2.00000
39 -20.0522 2.00000
40 -20.0354 2.00000
41 -19.9822 2.00000
42 -19.9566 2.00000
43 -19.9246 2.00000
44 -19.8883 2.00000
45 -19.8729 2.00000
46 -19.8489 2.00000
47 -19.8334 2.00000
48 -19.7797 2.00000
49 -19.7687 2.00000
50 -19.7504 2.00000
51 -19.7307 2.00000
52 -19.7074 2.00000
53 -19.6955 2.00000
54 -19.6882 2.00000
55 -19.6829 2.00000
56 -19.6681 2.00000
57 -19.6485 2.00000
58 -19.6409 2.00000
59 -19.6306 2.00000
60 -19.6252 2.00000
61 -19.6198 2.00000
62 -19.6122 2.00000
63 -19.6078 2.00000
64 -19.5947 2.00000
65 -19.5772 2.00000
66 -19.5604 2.00000
67 -19.5513 2.00000
68 -19.5312 2.00000
69 -19.5279 2.00000
70 -19.4033 2.00000
71 -11.2948 2.00000
72 -11.2039 2.00000
73 -11.0155 2.00000
74 -10.9206 2.00000
75 -10.8580 2.00000
76 -10.7293 2.00000
77 -10.5047 2.00000
78 -10.4855 2.00000
79 -10.4534 2.00000
80 -10.4318 2.00000
81 -10.3777 2.00000
82 -10.3578 2.00000
83 -10.3186 2.00000
84 -10.1801 2.00000
85 -9.9055 2.00000
86 -9.8229 2.00000
87 -9.7848 2.00000
88 -9.6755 2.00000
89 -9.4215 2.00000
90 -9.1423 2.00000
91 -9.1120 2.00000
92 -9.0715 2.00000
93 -9.0663 2.00000
94 -9.0525 2.00000
95 -8.9841 2.00000
96 -8.9080 2.00000
97 -8.8778 2.00000
98 -8.8204 2.00000
99 -8.7645 2.00000
100 -8.7157 2.00000
101 -8.6787 2.00000
102 -8.5230 2.00000
103 -8.3774 2.00000
104 -8.3480 2.00000
105 -8.2805 2.00000
106 -8.1954 2.00000
107 -8.1619 2.00000
108 -8.0970 2.00000
109 -8.0334 2.00000
110 -8.0089 2.00000
111 -7.9949 2.00000
112 -7.9857 2.00000
113 -7.9304 2.00000
114 -7.8485 2.00000
115 -7.8245 2.00000
116 -7.8079 2.00000
117 -7.7976 2.00000
118 -7.7556 2.00000
119 -7.7339 2.00000
120 -7.6954 2.00000
121 -7.6832 2.00000
122 -7.6379 2.00000
123 -7.5866 2.00000
124 -7.5738 2.00000
125 -7.5425 2.00000
126 -7.5388 2.00000
127 -7.5057 2.00000
128 -7.4860 2.00000
129 -7.4737 2.00000
130 -7.4433 2.00000
131 -7.4053 2.00000
132 -7.3905 2.00000
133 -7.3587 2.00000
134 -7.3447 2.00000
135 -7.3204 2.00000
136 -7.2842 2.00000
137 -7.2565 2.00000
138 -7.2258 2.00000
139 -7.0032 2.00000
140 -6.9162 2.00000
141 -6.7286 2.00000
142 -6.4011 2.00000
143 -5.9848 2.00000
144 -5.8753 2.00000
145 -5.7470 2.00000
146 -5.6936 2.00000
147 -5.6748 2.00000
148 -5.5818 2.00000
149 -5.5552 2.00000
150 -5.4808 2.00000
151 -5.4386 2.00000
152 -5.4017 2.00000
153 -5.3765 2.00000
154 -5.3482 2.00000
155 -5.3117 2.00000
156 -5.2815 2.00000
157 -5.2475 2.00000
158 -5.2099 2.00000
159 -5.1932 2.00000
160 -5.1645 2.00000
161 -5.1584 2.00000
162 -5.1402 2.00000
163 -5.1204 2.00000
164 -5.1003 2.00000
165 -5.0604 2.00000
166 -5.0547 2.00000
167 -5.0320 2.00000
168 -5.0181 2.00000
169 -5.0011 2.00000
170 -4.9621 2.00000
171 -4.9496 2.00000
172 -4.9190 2.00000
173 -4.9155 2.00000
174 -4.8895 2.00000
175 -4.8736 2.00000
176 -4.8535 2.00000
177 -4.8300 2.00000
178 -4.7809 2.00000
179 -4.7480 2.00000
180 -4.7193 2.00000
181 -4.6876 2.00000
182 -4.6524 2.00000
183 -4.6175 2.00000
184 -4.5953 2.00000
185 -4.5752 2.00000
186 -4.5459 2.00000
187 -4.5392 2.00000
188 -4.5307 2.00000
189 -4.5054 2.00000
190 -4.4712 2.00000
191 -4.4537 2.00000
192 -4.4326 2.00000
193 -4.4264 2.00000
194 -4.4116 2.00000
195 -4.3861 2.00000
196 -4.3522 2.00000
197 -4.3184 2.00000
198 -4.2742 2.00000
199 -4.2656 2.00000
200 -4.2530 2.00000
201 -4.2489 2.00000
202 -4.1953 2.00000
203 -4.1672 2.00000
204 -4.1215 2.00000
205 -4.1100 2.00000
206 -4.1003 2.00000
207 -4.0876 2.00000
208 -4.0455 2.00000
209 -4.0390 2.00000
210 -4.0338 2.00000
211 -3.9889 2.00000
212 -3.9736 2.00000
213 -3.9604 2.00000
214 -3.9458 2.00000
215 -3.9367 2.00000
216 -3.9153 2.00000
217 -3.8943 2.00000
218 -3.8295 2.00000
219 -3.8195 2.00000
220 -3.7843 2.00000
221 -3.7773 2.00000
222 -3.7580 2.00000
223 -3.7569 2.00000
224 -3.7253 2.00000
225 -3.7177 2.00000
226 -3.6993 2.00000
227 -3.6612 2.00000
228 -3.6225 2.00000
229 -3.6141 2.00000
230 -3.6023 2.00000
231 -3.5875 2.00000
232 -3.5525 2.00000
233 -3.5385 2.00000
234 -3.4949 2.00000
235 -3.4754 2.00000
236 -3.4516 2.00000
237 -3.4369 2.00000
238 -3.4086 2.00000
239 -3.3836 2.00000
240 -3.3773 2.00000
241 -3.3565 2.00000
242 -3.2667 2.00000
243 -3.2548 2.00000
244 -3.2487 2.00000
245 -3.2243 2.00000
246 -3.2032 2.00000
247 -3.1974 2.00000
248 -3.1627 2.00000
249 -3.1485 2.00000
250 -3.1283 2.00000
251 -3.1057 2.00000
252 -3.0699 2.00000
253 -3.0574 2.00000
254 -3.0352 2.00000
255 -3.0136 2.00000
256 -3.0001 2.00001
257 -2.9851 2.00001
258 -2.9562 2.00002
259 -2.9451 2.00003
260 -2.9203 2.00007
261 -2.9100 2.00010
262 -2.8977 2.00014
263 -2.8570 2.00043
264 -2.8443 2.00059
265 -2.8195 2.00110
266 -2.8019 2.00167
267 -2.7954 2.00194
268 -2.7228 2.00868
269 -2.7023 2.01250
270 -2.6950 2.01415
271 -2.6470 2.02908
272 -2.5989 2.05011
273 -2.5874 2.05539
274 -2.5582 2.06668
275 -2.5188 2.06932
276 -2.4771 2.03762
277 -2.4720 2.03018
278 -2.4293 1.92595
279 -2.4259 1.91382
280 -2.3997 1.80317
281 2.9341 -0.00000
282 3.5348 0.00000
283 3.6305 0.00000
284 3.7495 0.00000
285 4.0598 0.00000
286 4.2173 0.00000
287 4.4659 0.00000
288 4.6727 0.00000
289 4.7195 0.00000
290 4.7378 0.00000
291 4.8017 0.00000
292 4.8743 0.00000
293 5.0374 0.00000
294 5.1257 0.00000
295 5.1909 0.00000
296 5.3257 0.00000
297 5.4286 0.00000
298 5.5915 0.00000
299 5.6515 0.00000
300 5.6620 0.00000
301 5.7717 0.00000
302 5.7970 0.00000
303 5.8395 0.00000
304 5.8739 0.00000
305 5.9429 0.00000
306 5.9651 0.00000
307 6.0239 0.00000
308 6.0981 0.00000
309 6.1647 0.00000
310 6.2125 0.00000
311 6.2300 0.00000
312 6.2468 0.00000
313 6.2777 0.00000
314 6.3436 0.00000
315 6.3991 0.00000
316 6.4671 0.00000
317 6.5020 0.00000
318 6.5333 0.00000
319 6.5897 0.00000
320 6.6071 0.00000
321 6.6426 0.00000
322 6.6810 0.00000
323 6.7258 0.00000
324 6.7308 0.00000
325 6.7731 0.00000
326 6.8324 0.00000
327 6.8456 0.00000
328 6.8689 0.00000
329 6.8765 0.00000
330 6.9123 0.00000
331 6.9296 0.00000
332 6.9570 0.00000
333 6.9747 0.00000
334 6.9918 0.00000
335 7.0190 0.00000
336 7.0401 0.00000
337 7.0781 0.00000
338 7.1081 0.00000
339 7.1391 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1890 2.00000
2 -21.6742 2.00000
3 -21.5839 2.00000
4 -21.5390 2.00000
5 -21.5200 2.00000
6 -21.4509 2.00000
7 -21.4191 2.00000
8 -21.3454 2.00000
9 -21.2521 2.00000
10 -21.2166 2.00000
11 -21.2086 2.00000
12 -21.1978 2.00000
13 -21.1818 2.00000
14 -21.1737 2.00000
15 -21.1200 2.00000
16 -21.1089 2.00000
17 -21.0907 2.00000
18 -20.9399 2.00000
19 -20.8501 2.00000
20 -20.8138 2.00000
21 -20.7595 2.00000
22 -20.7442 2.00000
23 -20.6463 2.00000
24 -20.5494 2.00000
25 -20.5248 2.00000
26 -20.4812 2.00000
27 -20.4646 2.00000
28 -20.4076 2.00000
29 -20.3993 2.00000
30 -20.3835 2.00000
31 -20.3004 2.00000
32 -20.2770 2.00000
33 -20.2108 2.00000
34 -20.1859 2.00000
35 -20.1785 2.00000
36 -20.1760 2.00000
37 -20.1450 2.00000
38 -20.0864 2.00000
39 -20.0231 2.00000
40 -20.0136 2.00000
41 -19.9727 2.00000
42 -19.9463 2.00000
43 -19.9086 2.00000
44 -19.8821 2.00000
45 -19.8642 2.00000
46 -19.8405 2.00000
47 -19.8093 2.00000
48 -19.7887 2.00000
49 -19.7486 2.00000
50 -19.7321 2.00000
51 -19.7267 2.00000
52 -19.7125 2.00000
53 -19.6970 2.00000
54 -19.6869 2.00000
55 -19.6804 2.00000
56 -19.6635 2.00000
57 -19.6492 2.00000
58 -19.6447 2.00000
59 -19.6387 2.00000
60 -19.6279 2.00000
61 -19.6040 2.00000
62 -19.6016 2.00000
63 -19.5954 2.00000
64 -19.5904 2.00000
65 -19.5865 2.00000
66 -19.5862 2.00000
67 -19.5763 2.00000
68 -19.5739 2.00000
69 -19.5477 2.00000
70 -19.3968 2.00000
71 -11.3294 2.00000
72 -11.2511 2.00000
73 -11.0457 2.00000
74 -10.9100 2.00000
75 -10.7401 2.00000
76 -10.6828 2.00000
77 -10.5594 2.00000
78 -10.4684 2.00000
79 -10.4320 2.00000
80 -10.3803 2.00000
81 -10.3502 2.00000
82 -10.3436 2.00000
83 -10.3248 2.00000
84 -10.2929 2.00000
85 -9.8951 2.00000
86 -9.8776 2.00000
87 -9.7784 2.00000
88 -9.6952 2.00000
89 -9.3203 2.00000
90 -9.1445 2.00000
91 -9.1291 2.00000
92 -9.0837 2.00000
93 -9.0705 2.00000
94 -9.0243 2.00000
95 -8.9667 2.00000
96 -8.9524 2.00000
97 -8.9044 2.00000
98 -8.7710 2.00000
99 -8.7255 2.00000
100 -8.5877 2.00000
101 -8.4931 2.00000
102 -8.4453 2.00000
103 -8.3992 2.00000
104 -8.3740 2.00000
105 -8.3538 2.00000
106 -8.2781 2.00000
107 -8.2652 2.00000
108 -8.2437 2.00000
109 -8.1987 2.00000
110 -8.0990 2.00000
111 -7.9921 2.00000
112 -7.9444 2.00000
113 -7.9224 2.00000
114 -7.8594 2.00000
115 -7.8454 2.00000
116 -7.8072 2.00000
117 -7.7719 2.00000
118 -7.7668 2.00000
119 -7.7091 2.00000
120 -7.6604 2.00000
121 -7.6446 2.00000
122 -7.6257 2.00000
123 -7.6010 2.00000
124 -7.5779 2.00000
125 -7.5550 2.00000
126 -7.5460 2.00000
127 -7.5208 2.00000
128 -7.5027 2.00000
129 -7.4970 2.00000
130 -7.4473 2.00000
131 -7.4161 2.00000
132 -7.3941 2.00000
133 -7.3812 2.00000
134 -7.3505 2.00000
135 -7.2916 2.00000
136 -7.2661 2.00000
137 -7.2411 2.00000
138 -7.1948 2.00000
139 -6.9862 2.00000
140 -6.9513 2.00000
141 -6.7467 2.00000
142 -6.3506 2.00000
143 -6.0042 2.00000
144 -5.8641 2.00000
145 -5.7152 2.00000
146 -5.6458 2.00000
147 -5.5080 2.00000
148 -5.4788 2.00000
149 -5.4755 2.00000
150 -5.4517 2.00000
151 -5.4215 2.00000
152 -5.4011 2.00000
153 -5.3826 2.00000
154 -5.3683 2.00000
155 -5.3515 2.00000
156 -5.3337 2.00000
157 -5.3067 2.00000
158 -5.2749 2.00000
159 -5.2719 2.00000
160 -5.2181 2.00000
161 -5.2098 2.00000
162 -5.1571 2.00000
163 -5.1415 2.00000
164 -5.0856 2.00000
165 -5.0492 2.00000
166 -5.0344 2.00000
167 -5.0076 2.00000
168 -4.9913 2.00000
169 -4.9592 2.00000
170 -4.9380 2.00000
171 -4.9281 2.00000
172 -4.9007 2.00000
173 -4.8843 2.00000
174 -4.8719 2.00000
175 -4.8639 2.00000
176 -4.7921 2.00000
177 -4.7638 2.00000
178 -4.7437 2.00000
179 -4.7321 2.00000
180 -4.7004 2.00000
181 -4.6888 2.00000
182 -4.6673 2.00000
183 -4.6542 2.00000
184 -4.6406 2.00000
185 -4.6165 2.00000
186 -4.6000 2.00000
187 -4.5900 2.00000
188 -4.5666 2.00000
189 -4.5406 2.00000
190 -4.5208 2.00000
191 -4.4812 2.00000
192 -4.4713 2.00000
193 -4.4324 2.00000
194 -4.4098 2.00000
195 -4.3963 2.00000
196 -4.3599 2.00000
197 -4.3276 2.00000
198 -4.3071 2.00000
199 -4.2973 2.00000
200 -4.2547 2.00000
201 -4.2162 2.00000
202 -4.1789 2.00000
203 -4.1471 2.00000
204 -4.1237 2.00000
205 -4.1100 2.00000
206 -4.0961 2.00000
207 -4.0566 2.00000
208 -4.0552 2.00000
209 -4.0372 2.00000
210 -4.0090 2.00000
211 -3.9916 2.00000
212 -3.9726 2.00000
213 -3.9509 2.00000
214 -3.9201 2.00000
215 -3.9085 2.00000
216 -3.8907 2.00000
217 -3.8632 2.00000
218 -3.8479 2.00000
219 -3.8289 2.00000
220 -3.8113 2.00000
221 -3.7864 2.00000
222 -3.7591 2.00000
223 -3.7508 2.00000
224 -3.7442 2.00000
225 -3.6996 2.00000
226 -3.6740 2.00000
227 -3.6588 2.00000
228 -3.6493 2.00000
229 -3.6149 2.00000
230 -3.5686 2.00000
231 -3.5469 2.00000
232 -3.5329 2.00000
233 -3.5201 2.00000
234 -3.5009 2.00000
235 -3.4718 2.00000
236 -3.4361 2.00000
237 -3.4309 2.00000
238 -3.3985 2.00000
239 -3.3785 2.00000
240 -3.3335 2.00000
241 -3.3157 2.00000
242 -3.2786 2.00000
243 -3.2558 2.00000
244 -3.2441 2.00000
245 -3.2269 2.00000
246 -3.1914 2.00000
247 -3.1870 2.00000
248 -3.1750 2.00000
249 -3.1443 2.00000
250 -3.1331 2.00000
251 -3.1209 2.00000
252 -3.1046 2.00000
253 -3.0927 2.00000
254 -3.0751 2.00000
255 -3.0398 2.00000
256 -3.0332 2.00000
257 -3.0075 2.00000
258 -2.9709 2.00002
259 -2.9558 2.00002
260 -2.9446 2.00003
261 -2.8975 2.00014
262 -2.8878 2.00019
263 -2.8607 2.00039
264 -2.8559 2.00044
265 -2.8330 2.00079
266 -2.8102 2.00137
267 -2.7831 2.00255
268 -2.7284 2.00783
269 -2.7215 2.00889
270 -2.6864 2.01628
271 -2.6494 2.02815
272 -2.5890 2.05465
273 -2.5803 2.05847
274 -2.5633 2.06505
275 -2.5108 2.06675
276 -2.4929 2.05540
277 -2.4465 1.97738
278 -2.4303 1.92932
279 -2.4112 1.85606
280 -2.4033 1.82035
281 3.1651 0.00000
282 3.3294 0.00000
283 3.6031 0.00000
284 3.6186 0.00000
285 4.0887 0.00000
286 4.2377 0.00000
287 4.3979 0.00000
288 4.6142 0.00000
289 4.6866 0.00000
290 4.7282 0.00000
291 4.8480 0.00000
292 4.9555 0.00000
293 5.0952 0.00000
294 5.1212 0.00000
295 5.2836 0.00000
296 5.3329 0.00000
297 5.4787 0.00000
298 5.5580 0.00000
299 5.6427 0.00000
300 5.6918 0.00000
301 5.7372 0.00000
302 5.7528 0.00000
303 5.8012 0.00000
304 5.8576 0.00000
305 5.9214 0.00000
306 5.9540 0.00000
307 6.0244 0.00000
308 6.0750 0.00000
309 6.1260 0.00000
310 6.1828 0.00000
311 6.2096 0.00000
312 6.2849 0.00000
313 6.3250 0.00000
314 6.4227 0.00000
315 6.4544 0.00000
316 6.4871 0.00000
317 6.5086 0.00000
318 6.5190 0.00000
319 6.5596 0.00000
320 6.5667 0.00000
321 6.6056 0.00000
322 6.6836 0.00000
323 6.6947 0.00000
324 6.7130 0.00000
325 6.7344 0.00000
326 6.7850 0.00000
327 6.8324 0.00000
328 6.8712 0.00000
329 6.8871 0.00000
330 6.9134 0.00000
331 6.9403 0.00000
332 6.9798 0.00000
333 7.0055 0.00000
334 7.0271 0.00000
335 7.0648 0.00000
336 7.0915 0.00000
337 7.1267 0.00000
338 7.1552 0.00000
339 7.1785 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1703 2.00000
2 -21.7036 2.00000
3 -21.5489 2.00000
4 -21.5329 2.00000
5 -21.4687 2.00000
6 -21.4267 2.00000
7 -21.3932 2.00000
8 -21.3767 2.00000
9 -21.3547 2.00000
10 -21.3394 2.00000
11 -21.2748 2.00000
12 -21.2613 2.00000
13 -21.1518 2.00000
14 -21.1322 2.00000
15 -21.0814 2.00000
16 -21.0485 2.00000
17 -21.0177 2.00000
18 -20.9261 2.00000
19 -20.8982 2.00000
20 -20.7995 2.00000
21 -20.7693 2.00000
22 -20.7636 2.00000
23 -20.6572 2.00000
24 -20.5700 2.00000
25 -20.5417 2.00000
26 -20.5272 2.00000
27 -20.4562 2.00000
28 -20.4124 2.00000
29 -20.3407 2.00000
30 -20.3067 2.00000
31 -20.2729 2.00000
32 -20.2622 2.00000
33 -20.2168 2.00000
34 -20.1833 2.00000
35 -20.1610 2.00000
36 -20.1066 2.00000
37 -20.0775 2.00000
38 -20.0186 2.00000
39 -20.0032 2.00000
40 -19.9893 2.00000
41 -19.9859 2.00000
42 -19.9780 2.00000
43 -19.9543 2.00000
44 -19.9293 2.00000
45 -19.8697 2.00000
46 -19.8555 2.00000
47 -19.8367 2.00000
48 -19.7862 2.00000
49 -19.7673 2.00000
50 -19.7584 2.00000
51 -19.7340 2.00000
52 -19.7044 2.00000
53 -19.6956 2.00000
54 -19.6894 2.00000
55 -19.6872 2.00000
56 -19.6650 2.00000
57 -19.6578 2.00000
58 -19.6538 2.00000
59 -19.6312 2.00000
60 -19.6269 2.00000
61 -19.6242 2.00000
62 -19.6110 2.00000
63 -19.6073 2.00000
64 -19.5929 2.00000
65 -19.5887 2.00000
66 -19.5790 2.00000
67 -19.5785 2.00000
68 -19.5740 2.00000
69 -19.5654 2.00000
70 -19.3931 2.00000
71 -11.1794 2.00000
72 -11.0088 2.00000
73 -10.9522 2.00000
74 -10.9229 2.00000
75 -10.9079 2.00000
76 -10.7333 2.00000
77 -10.6916 2.00000
78 -10.6586 2.00000
79 -10.6203 2.00000
80 -10.5587 2.00000
81 -10.3503 2.00000
82 -10.2922 2.00000
83 -10.1911 2.00000
84 -10.1571 2.00000
85 -9.8526 2.00000
86 -9.8104 2.00000
87 -9.7429 2.00000
88 -9.5782 2.00000
89 -9.3715 2.00000
90 -9.3044 2.00000
91 -9.2781 2.00000
92 -9.1310 2.00000
93 -9.0386 2.00000
94 -8.9524 2.00000
95 -8.9354 2.00000
96 -8.8932 2.00000
97 -8.7765 2.00000
98 -8.7043 2.00000
99 -8.6099 2.00000
100 -8.6028 2.00000
101 -8.5587 2.00000
102 -8.5044 2.00000
103 -8.4253 2.00000
104 -8.3984 2.00000
105 -8.3757 2.00000
106 -8.3104 2.00000
107 -8.2800 2.00000
108 -8.2759 2.00000
109 -8.2394 2.00000
110 -8.1190 2.00000
111 -8.0287 2.00000
112 -7.9557 2.00000
113 -7.8854 2.00000
114 -7.8795 2.00000
115 -7.7644 2.00000
116 -7.7427 2.00000
117 -7.7315 2.00000
118 -7.7152 2.00000
119 -7.7039 2.00000
120 -7.6688 2.00000
121 -7.6534 2.00000
122 -7.6438 2.00000
123 -7.6077 2.00000
124 -7.5960 2.00000
125 -7.5562 2.00000
126 -7.5327 2.00000
127 -7.5076 2.00000
128 -7.4966 2.00000
129 -7.4833 2.00000
130 -7.4541 2.00000
131 -7.4471 2.00000
132 -7.3992 2.00000
133 -7.3823 2.00000
134 -7.3501 2.00000
135 -7.3269 2.00000
136 -7.2838 2.00000
137 -7.2612 2.00000
138 -7.2542 2.00000
139 -6.9827 2.00000
140 -6.9041 2.00000
141 -6.7441 2.00000
142 -6.4021 2.00000
143 -5.9529 2.00000
144 -5.8735 2.00000
145 -5.7143 2.00000
146 -5.6377 2.00000
147 -5.5415 2.00000
148 -5.5321 2.00000
149 -5.5225 2.00000
150 -5.4626 2.00000
151 -5.4332 2.00000
152 -5.3822 2.00000
153 -5.3695 2.00000
154 -5.3368 2.00000
155 -5.3066 2.00000
156 -5.2784 2.00000
157 -5.2615 2.00000
158 -5.2498 2.00000
159 -5.2238 2.00000
160 -5.1890 2.00000
161 -5.1798 2.00000
162 -5.1654 2.00000
163 -5.1212 2.00000
164 -5.1020 2.00000
165 -5.0723 2.00000
166 -5.0473 2.00000
167 -5.0413 2.00000
168 -4.9921 2.00000
169 -4.9899 2.00000
170 -4.9720 2.00000
171 -4.9661 2.00000
172 -4.9264 2.00000
173 -4.8977 2.00000
174 -4.8557 2.00000
175 -4.8246 2.00000
176 -4.8070 2.00000
177 -4.7595 2.00000
178 -4.7479 2.00000
179 -4.7352 2.00000
180 -4.7245 2.00000
181 -4.6905 2.00000
182 -4.6808 2.00000
183 -4.6672 2.00000
184 -4.6366 2.00000
185 -4.6306 2.00000
186 -4.6045 2.00000
187 -4.5839 2.00000
188 -4.5773 2.00000
189 -4.5319 2.00000
190 -4.5176 2.00000
191 -4.5029 2.00000
192 -4.4542 2.00000
193 -4.4408 2.00000
194 -4.3997 2.00000
195 -4.3676 2.00000
196 -4.3172 2.00000
197 -4.3060 2.00000
198 -4.2725 2.00000
199 -4.2550 2.00000
200 -4.1948 2.00000
201 -4.1845 2.00000
202 -4.1671 2.00000
203 -4.1340 2.00000
204 -4.1234 2.00000
205 -4.1010 2.00000
206 -4.0879 2.00000
207 -4.0759 2.00000
208 -4.0497 2.00000
209 -4.0338 2.00000
210 -4.0034 2.00000
211 -4.0002 2.00000
212 -3.9818 2.00000
213 -3.9483 2.00000
214 -3.9395 2.00000
215 -3.8939 2.00000
216 -3.8673 2.00000
217 -3.8636 2.00000
218 -3.8461 2.00000
219 -3.8110 2.00000
220 -3.8003 2.00000
221 -3.7783 2.00000
222 -3.7507 2.00000
223 -3.7442 2.00000
224 -3.7313 2.00000
225 -3.7292 2.00000
226 -3.7040 2.00000
227 -3.6824 2.00000
228 -3.6733 2.00000
229 -3.6452 2.00000
230 -3.6349 2.00000
231 -3.6189 2.00000
232 -3.5903 2.00000
233 -3.5462 2.00000
234 -3.5195 2.00000
235 -3.4790 2.00000
236 -3.4610 2.00000
237 -3.4429 2.00000
238 -3.4098 2.00000
239 -3.4004 2.00000
240 -3.3506 2.00000
241 -3.3292 2.00000
242 -3.2907 2.00000
243 -3.2678 2.00000
244 -3.2638 2.00000
245 -3.2543 2.00000
246 -3.1844 2.00000
247 -3.1656 2.00000
248 -3.1405 2.00000
249 -3.1400 2.00000
250 -3.1266 2.00000
251 -3.0965 2.00000
252 -3.0541 2.00000
253 -3.0355 2.00000
254 -3.0130 2.00000
255 -2.9928 2.00001
256 -2.9860 2.00001
257 -2.9673 2.00002
258 -2.9556 2.00002
259 -2.9371 2.00004
260 -2.9199 2.00007
261 -2.9080 2.00010
262 -2.8784 2.00024
263 -2.8751 2.00026
264 -2.8711 2.00029
265 -2.8408 2.00065
266 -2.8112 2.00134
267 -2.7863 2.00238
268 -2.7504 2.00510
269 -2.7068 2.01158
270 -2.6934 2.01453
271 -2.6809 2.01776
272 -2.6162 2.04215
273 -2.5567 2.06710
274 -2.5372 2.07075
275 -2.5244 2.07038
276 -2.5131 2.06763
277 -2.4775 2.03816
278 -2.4692 2.02562
279 -2.4372 1.95124
280 -2.4209 1.89556
281 3.3636 0.00000
282 3.5898 0.00000
283 3.9034 0.00000
284 4.0013 0.00000
285 4.0323 0.00000
286 4.0629 0.00000
287 4.1131 0.00000
288 4.2413 0.00000
289 4.5077 0.00000
290 4.6207 0.00000
291 4.7268 0.00000
292 4.7824 0.00000
293 4.9242 0.00000
294 5.0455 0.00000
295 5.2278 0.00000
296 5.2730 0.00000
297 5.3469 0.00000
298 5.3995 0.00000
299 5.4475 0.00000
300 5.5504 0.00000
301 5.6404 0.00000
302 5.7005 0.00000
303 5.8602 0.00000
304 5.9801 0.00000
305 6.0458 0.00000
306 6.1132 0.00000
307 6.1884 0.00000
308 6.2126 0.00000
309 6.2621 0.00000
310 6.3260 0.00000
311 6.3643 0.00000
312 6.4317 0.00000
313 6.4536 0.00000
314 6.4601 0.00000
315 6.5078 0.00000
316 6.5502 0.00000
317 6.5776 0.00000
318 6.6195 0.00000
319 6.6516 0.00000
320 6.6682 0.00000
321 6.6938 0.00000
322 6.7528 0.00000
323 6.7772 0.00000
324 6.8080 0.00000
325 6.8482 0.00000
326 6.8599 0.00000
327 6.8956 0.00000
328 6.9135 0.00000
329 6.9322 0.00000
330 6.9508 0.00000
331 6.9634 0.00000
332 7.0052 0.00000
333 7.0101 0.00000
334 7.0338 0.00000
335 7.0556 0.00000
336 7.0774 0.00000
337 7.1267 0.00000
338 7.1477 0.00000
339 7.1801 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.183 26.769 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.769 37.359 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.279 -0.000 0.000 7.980 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.003 -0.004 7.980 -0.000 0.000 14.893 -0.001 0.000
-0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.892 -0.001
-0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.203 0.022 0.076 -0.083 -0.010 -0.033
-7.077 3.881 -0.121 -0.015 -0.043 0.048 0.006 0.019
0.203 -0.121 5.980 0.059 -0.117 -1.969 -0.015 0.045
0.022 -0.015 0.059 6.439 0.020 -0.015 -2.146 -0.008
0.076 -0.043 -0.117 0.020 5.973 0.045 -0.008 -1.963
-0.083 0.048 -1.969 -0.015 0.045 0.668 0.005 -0.017
-0.010 0.006 -0.015 -2.146 -0.008 0.005 0.735 0.003
-0.033 0.019 0.045 -0.008 -1.963 -0.017 0.003 0.665
------------------------ 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 57483.97727 57438.29505-68884.05409 5.07557 310.07002 -153.11471
Hartree 67587.51802 67212.81089-56753.28017 31.39954 303.09199 -43.50590
E(xc) -2611.14239 -2609.42450 -2610.82042 0.79902 -0.14495 -0.33027
Local ************************117748.01860 -12.93822 -615.59173 153.94491
n-local -803.85631 -795.43203 -779.99091 -9.23410 -0.85317 -4.48921
augment 337.08997 331.39375 328.87313 -0.32766 0.28552 3.13613
Kinetic 10558.62789 10467.08095 10426.04850 -7.18503 3.54448 46.80750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9876472 -25.4368124 -41.6081712 7.5891193 0.4021717 2.4484394
in kB -11.5149692 -18.3206514 -29.9679373 5.4659997 0.2896608 1.7634680
external PRESSURE = -19.9345193 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.485E+01 0.109E+02 0.735E+02 -.446E+01 -.101E+02 -.735E+02 -.433E+00 -.693E+00 -.156E-01 0.315E-03 0.557E-03 -.203E-02
0.222E+01 0.775E+01 0.231E+03 -.236E+01 -.753E+01 -.231E+03 0.692E-01 -.278E+00 -.373E+00 0.182E-03 0.115E-03 -.127E-02
0.396E+02 0.575E+02 -.457E+03 -.395E+02 -.585E+02 0.457E+03 -.448E-01 0.101E+01 -.265E+00 0.105E-03 0.659E-03 -.252E-02
0.218E+01 -.919E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.338E+00 -.270E+01 0.138E+01 -.857E-04 0.105E-03 0.119E-02
0.186E+02 -.124E+01 -.747E+02 -.159E+02 0.208E+01 0.753E+02 -.301E+01 -.531E+00 -.136E+01 0.259E-03 -.440E-03 -.286E-02
0.817E+01 0.274E+00 0.375E+03 -.796E+01 -.105E+00 -.375E+03 -.201E+00 -.156E+00 0.187E+00 0.359E-04 -.181E-03 -.187E-03
-.116E+02 0.921E+01 -.214E+03 0.549E+01 -.625E+01 0.215E+03 0.620E+01 -.287E+01 -.125E+01 -.270E-03 -.134E-02 -.372E-02
0.278E+00 0.150E+00 0.748E+02 -.293E+00 -.253E+00 -.748E+02 -.324E-01 -.609E-01 0.765E-01 0.775E-04 -.420E-03 -.250E-02
-.336E+00 0.570E+01 0.228E+03 0.312E+00 -.532E+01 -.228E+03 0.425E-01 -.357E+00 -.292E+00 0.109E-03 -.266E-03 -.108E-02
0.260E+02 -.593E+02 -.444E+03 -.270E+02 0.591E+02 0.444E+03 0.970E+00 0.224E+00 0.116E-01 -.111E-03 -.408E-03 -.300E-02
0.301E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.239E+00 -.260E+01 0.152E+01 -.437E-04 0.536E-03 0.122E-02
0.125E+02 0.358E+01 -.101E+03 -.120E+02 -.374E+01 0.101E+03 -.379E+00 0.123E+00 0.476E+00 0.940E-04 0.405E-03 -.306E-02
0.664E+01 -.220E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.889E-01 -.275E-01 0.258E+00 0.846E-04 0.331E-03 -.325E-03
0.130E+01 0.125E+02 -.274E+03 -.472E+00 -.124E+02 0.274E+03 -.798E+00 -.119E+00 -.704E+00 0.236E-03 0.129E-02 -.319E-02
-.399E+01 -.174E+01 0.806E+02 0.412E+01 0.126E+01 -.810E+02 -.607E-01 0.406E+00 0.245E+00 -.258E-03 0.133E-03 -.196E-02
-.637E+01 0.638E+01 0.227E+03 0.638E+01 -.606E+01 -.227E+03 0.657E-01 -.329E+00 0.171E+00 -.860E-04 0.181E-03 -.117E-02
-.423E+02 0.913E+02 -.487E+03 0.396E+02 -.872E+02 0.485E+03 0.277E+01 -.412E+01 0.224E+01 -.398E-04 0.153E-04 -.221E-02
-.579E+01 -.437E+01 0.511E+03 0.535E+01 0.719E+01 -.512E+03 0.453E+00 -.279E+01 0.152E+01 -.282E-04 -.389E-03 0.205E-02
0.105E+01 -.158E+02 -.664E+02 -.151E+01 0.170E+02 0.659E+02 0.259E+00 -.404E+00 0.196E+00 0.274E-04 -.658E-03 -.296E-02
-.123E+01 0.633E+00 0.381E+03 0.128E+01 -.688E+00 -.380E+03 -.125E-01 0.511E-01 -.446E+00 0.103E-04 0.187E-03 -.292E-03
-.742E+01 -.217E+02 -.226E+03 0.101E+02 0.216E+02 0.225E+03 -.273E+01 0.147E+00 0.140E+01 -.493E-04 -.721E-03 -.328E-02
-.319E+01 -.842E+01 0.745E+02 0.301E+01 0.744E+01 -.742E+02 0.119E+00 0.897E+00 -.231E+00 -.486E-04 -.192E-03 -.248E-02
0.520E-02 0.451E+01 0.232E+03 0.278E+00 -.429E+01 -.232E+03 -.291E+00 -.181E+00 0.181E+00 0.274E-03 -.408E-03 -.840E-03
-.258E+02 -.756E+02 -.460E+03 0.224E+02 0.771E+02 0.465E+03 0.343E+01 -.137E+01 -.503E+01 0.439E-03 0.114E-02 -.272E-02
-.655E+01 -.672E+01 0.512E+03 0.596E+01 0.951E+01 -.514E+03 0.587E+00 -.278E+01 0.153E+01 -.720E-04 0.569E-03 0.169E-02
-.476E+01 0.257E+01 -.104E+03 0.373E+01 -.409E+01 0.102E+03 0.140E+01 0.844E+00 0.241E+01 0.354E-04 0.691E-03 -.294E-02
-.263E+01 -.648E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.206E+00 0.392E+00 -.212E+00 -.642E-04 0.423E-03 -.596E-03
-.300E+02 0.203E+02 -.279E+03 0.264E+02 -.201E+02 0.279E+03 0.373E+01 -.796E-02 0.622E+00 -.326E-03 0.920E-03 -.303E-02
-.271E+02 0.236E+02 -.545E+03 0.309E+02 -.233E+02 0.542E+03 -.371E+01 -.194E+00 0.277E+01 0.605E-03 -.179E-02 -.239E-02
-.338E+01 0.629E+02 -.567E+03 0.102E+01 -.621E+02 0.564E+03 0.235E+01 -.772E+00 0.299E+01 -.249E-03 -.159E-02 -.235E-02
0.346E+02 -.256E+02 -.549E+03 -.286E+02 0.246E+02 0.553E+03 -.563E+01 0.891E+00 -.370E+01 -.302E-02 -.902E-04 -.302E-02
0.762E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.689E+01 0.254E+02 0.389E-03 0.210E-03 0.338E-02
0.533E+02 -.258E+02 -.115E+03 -.636E+02 0.379E+02 0.128E+03 0.102E+02 -.121E+02 -.129E+02 0.228E-03 0.939E-03 -.347E-02
0.108E+03 0.539E+01 0.458E+03 -.132E+03 -.712E+01 -.457E+03 0.240E+02 0.177E+01 -.455E+00 0.407E-03 -.269E-04 -.121E-02
0.782E+02 0.995E+02 -.342E+03 -.859E+02 -.110E+03 0.323E+03 0.765E+01 0.109E+02 0.189E+02 -.207E-03 -.185E-03 -.429E-02
-.382E+02 0.794E+02 0.863E+03 0.317E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 -.316E-03 -.408E-03 0.334E-02
-.619E+02 -.284E+02 0.705E+02 0.803E+02 0.379E+02 -.794E+02 -.184E+02 -.960E+01 0.891E+01 0.333E-03 0.118E-03 -.293E-02
-.858E+02 0.657E+01 0.447E+03 0.107E+03 -.914E+01 -.447E+03 -.212E+02 0.246E+01 -.270E+00 0.159E-04 -.390E-03 -.851E-03
0.143E+02 -.243E+02 -.625E+03 -.467E+01 0.112E+02 0.643E+03 -.963E+01 0.131E+02 -.177E+02 -.606E-03 -.179E-02 -.477E-02
0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.414E+01 -.209E-03 -.483E-03 0.154E-02
0.594E+02 -.592E+01 -.938E+02 -.732E+02 0.308E+01 0.780E+02 0.133E+02 0.214E+01 0.170E+02 -.471E-04 -.110E-02 -.459E-02
0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 -.334E-03 -.245E-03 0.545E-03
0.481E+02 -.782E+02 -.322E+03 -.534E+02 0.944E+02 0.339E+03 0.528E+01 -.162E+02 -.169E+02 -.190E-03 -.146E-02 -.536E-02
-.215E+02 0.974E+02 0.160E+03 0.283E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.904E+01 0.605E-03 0.571E-03 -.267E-02
0.784E+02 0.904E+02 -.859E+03 -.818E+02 -.739E+02 0.890E+03 0.340E+01 -.165E+02 -.308E+02 0.290E-04 0.115E-02 -.290E-02
-.253E+02 -.454E+02 0.303E+03 0.318E+02 0.586E+02 -.313E+03 -.653E+01 -.131E+02 0.106E+02 0.218E-03 0.465E-03 -.216E-02
-.647E+02 0.120E+03 -.930E+03 0.700E+02 -.128E+03 0.952E+03 -.533E+01 0.786E+01 -.219E+02 0.626E-03 -.180E-02 -.270E-02
0.894E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.489E-03 -.498E-03 0.386E-02
0.738E+02 -.450E+02 -.683E+02 -.894E+02 0.542E+02 0.774E+02 0.153E+02 -.900E+01 -.954E+01 0.353E-03 -.868E-03 -.387E-02
0.103E+03 -.306E+00 0.456E+03 -.127E+03 -.116E+01 -.455E+03 0.240E+02 0.156E+01 -.639E+00 0.515E-03 0.914E-04 -.124E-02
-.749E+02 -.358E+01 -.421E+03 0.927E+02 -.103E+02 0.407E+03 -.179E+02 0.139E+02 0.141E+02 0.302E-03 0.439E-03 -.471E-02
-.463E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 -.449E-03 0.419E-03 0.353E-02
-.505E+02 -.412E+02 0.598E+02 0.650E+02 0.518E+02 -.708E+02 -.145E+02 -.105E+02 0.111E+02 0.108E-03 -.255E-03 -.393E-02
-.893E+02 0.384E+01 0.447E+03 0.111E+03 -.555E+01 -.447E+03 -.219E+02 0.165E+01 -.428E+00 0.174E-03 0.273E-03 -.117E-02
-.721E+02 0.775E+02 -.704E+03 0.929E+02 -.858E+02 0.720E+03 -.207E+02 0.834E+01 -.166E+02 0.262E-03 0.207E-02 -.391E-02
0.100E+02 0.948E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.223E+01 -.991E-04 0.611E-03 0.118E-02
0.429E+02 0.267E+02 -.143E+03 -.537E+02 -.311E+02 0.125E+03 0.111E+02 0.456E+01 0.170E+02 0.505E-03 0.124E-02 -.439E-02
0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.157E+01 -.211E+02 -.404E+01 -.688E-04 0.559E-03 0.363E-03
0.600E+02 0.368E+01 -.404E+03 -.718E+02 -.126E+01 0.421E+03 0.119E+02 -.239E+01 -.172E+02 0.250E-03 0.154E-02 -.463E-02
-.355E+02 0.769E+02 0.132E+03 0.450E+02 -.960E+02 -.118E+03 -.944E+01 0.191E+02 -.132E+02 0.143E-03 -.526E-03 -.280E-02
-.408E+02 -.395E+02 0.345E+03 0.517E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.273E-03 -.450E-03 -.220E-02
-.117E+03 -.711E+02 -.913E+03 0.128E+03 0.778E+02 0.935E+03 -.110E+02 -.669E+01 -.221E+02 0.194E-02 -.307E-03 -.333E-02
0.689E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 0.716E-04 0.280E-03 0.389E-02
0.522E+02 -.185E+02 -.119E+03 -.653E+02 0.323E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 -.109E-03 0.644E-03 -.360E-02
0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.119E+02 -.222E-03 0.253E-03 -.851E-03
-.149E+02 0.113E+03 -.345E+03 0.474E+01 -.128E+03 0.326E+03 0.102E+02 0.150E+02 0.189E+02 -.841E-04 -.319E-03 -.411E-02
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.141E-04 -.722E-03 0.340E-02
-.785E+02 -.451E+02 0.116E+03 0.966E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.299E-03 -.353E-03 -.327E-02
-.327E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.510E-04 -.406E-03 -.129E-02
-.655E+02 -.106E+03 -.488E+03 0.750E+02 0.130E+03 0.482E+03 -.947E+01 -.239E+02 0.603E+01 0.178E-04 -.210E-02 -.482E-02
-.317E-01 0.700E+02 0.696E+03 0.450E+00 -.869E+02 -.699E+03 -.325E+00 0.168E+02 0.342E+01 0.600E-03 -.174E-05 0.464E-03
0.996E+01 0.629E+02 -.127E+03 -.142E+02 -.787E+02 0.113E+03 0.533E+01 0.154E+02 0.123E+02 0.116E-03 -.450E-03 -.411E-02
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.511E+01 -.167E-03 -.257E-03 0.982E-03
-.726E+01 -.146E+03 -.323E+03 0.257E+00 0.168E+03 0.337E+03 0.706E+01 -.213E+02 -.137E+02 0.685E-04 -.114E-02 -.496E-02
-.310E+02 0.591E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.644E-03 0.423E-03 -.239E-02
0.142E+02 0.213E+03 -.903E+03 -.203E+02 -.235E+03 0.919E+03 0.602E+01 0.222E+02 -.159E+02 0.117E-03 -.380E-03 -.255E-02
-.148E+02 -.616E+02 0.290E+03 0.183E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 -.121E-03 0.138E-03 -.228E-02
0.772E+02 0.126E+03 -.991E+03 -.895E+02 -.129E+03 0.102E+04 0.123E+02 0.294E+01 -.289E+02 -.226E-03 -.514E-03 -.217E-02
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 0.205E-03 -.387E-03 0.451E-02
0.444E+02 -.581E+02 -.112E+03 -.555E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.162E-03 -.616E-03 -.429E-02
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 0.105E-04 -.863E-06 -.673E-03
-.209E+01 0.608E+01 -.491E+03 0.182E+01 -.211E+02 0.480E+03 0.310E+00 0.150E+02 0.103E+02 -.416E-03 0.102E-02 -.424E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.539E-04 0.738E-03 0.367E-02
-.611E+02 -.366E+02 0.804E+02 0.762E+02 0.486E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.383E-03 0.460E-03 -.360E-02
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.178E-03 0.265E-03 -.168E-02
-.103E+03 0.590E+02 -.648E+03 0.121E+03 -.671E+02 0.656E+03 -.175E+02 0.814E+01 -.796E+01 -.473E-03 0.152E-02 -.349E-02
0.447E+01 0.491E+02 0.702E+03 -.453E+01 -.641E+02 -.705E+03 0.157E+00 0.151E+02 0.361E+01 0.522E-03 0.621E-03 0.360E-03
0.482E+02 0.624E+02 -.184E+03 -.625E+02 -.756E+02 0.169E+03 0.133E+02 0.135E+02 0.173E+02 -.384E-03 0.695E-03 -.429E-02
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.431E-03 0.643E-03 0.554E-03
0.253E+02 0.154E+02 -.389E+03 -.355E+02 -.872E+01 0.401E+03 0.101E+02 -.663E+01 -.121E+02 -.720E-04 0.118E-02 -.424E-02
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.971E+01 0.740E+01 -.145E+02 -.274E-03 -.488E-03 -.256E-02
0.585E+02 -.113E+03 -.646E+03 -.757E+02 0.114E+03 0.627E+03 0.170E+02 -.775E+00 0.194E+02 0.638E-03 0.147E-02 -.555E-02
-.235E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.239E-03 -.709E-04 -.246E-02
0.466E+02 -.137E+03 -.816E+03 -.203E+02 0.123E+03 0.809E+03 -.261E+02 0.135E+02 0.550E+01 -.147E-02 0.272E-03 -.289E-02
0.561E+02 0.993E+02 -.913E+03 -.620E+02 -.103E+03 0.927E+03 0.594E+01 0.384E+01 -.135E+02 -.281E-02 -.469E-02 -.320E-02
0.131E+01 -.118E+02 -.497E+03 -.215E+02 0.375E+02 0.489E+03 0.202E+02 -.256E+02 0.784E+01 0.314E-03 -.195E-02 -.447E-02
-.905E+02 -.170E+03 -.943E+03 0.121E+03 0.165E+03 0.968E+03 -.301E+02 0.511E+01 -.249E+02 -.977E-04 0.265E-02 -.142E-02
-.103E+03 0.761E+01 -.922E+03 0.124E+03 0.236E+02 0.932E+03 -.218E+02 -.311E+02 -.103E+02 -.126E-03 -.252E-02 -.138E-02
0.838E+02 -.153E+03 -.693E+03 -.963E+02 0.177E+03 0.667E+03 0.126E+02 -.239E+02 0.259E+02 0.436E-04 -.259E-03 -.310E-02
-.106E+03 0.916E+02 -.914E+03 0.980E+02 -.124E+03 0.932E+03 0.847E+01 0.322E+02 -.174E+02 0.830E-03 -.289E-02 0.329E-02
0.155E+03 -.126E+03 -.862E+03 -.187E+03 0.139E+03 0.847E+03 0.321E+02 -.129E+02 0.147E+02 -.313E-02 0.101E-02 0.215E-02
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.200E-04 -.176E-03 0.497E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.158E-03 -.111E-03 0.797E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.130E-03 -.331E-03 0.593E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.134E-03 0.129E-03 0.797E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.188E-04 -.673E-04 0.575E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.654E-05 -.138E-03 0.724E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.379E-04 0.628E-04 0.681E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.833E-06 0.140E-03 0.774E-03
-.301E+02 0.427E+02 -.293E+02 0.354E+02 -.462E+02 0.249E+02 -.538E+01 0.353E+01 0.444E+01 0.924E-05 -.162E-03 -.785E-03
0.463E+02 0.546E+02 -.941E+02 -.522E+02 -.593E+02 0.907E+02 0.579E+01 0.467E+01 0.341E+01 -.757E-04 0.257E-03 -.571E-03
0.509E+02 -.746E+02 -.147E+03 -.561E+02 0.809E+02 0.146E+03 0.527E+01 -.632E+01 0.424E+00 -.898E-04 0.556E-03 -.211E-03
-.255E+02 0.752E+02 -.160E+03 0.279E+02 -.830E+02 0.161E+03 -.238E+01 0.777E+01 -.352E+00 0.212E-04 -.362E-03 -.233E-03
0.263E+02 -.344E+01 -.197E+03 -.305E+02 0.818E+00 0.204E+03 0.412E+01 0.265E+01 -.651E+01 -.471E-04 -.116E-03 -.244E-03
-.797E+02 -.494E+02 -.154E+03 0.863E+02 0.543E+02 0.154E+03 -.660E+01 -.497E+01 -.461E+00 0.235E-02 0.153E-02 0.571E-03
-.139E+02 -.159E+02 -.195E+03 0.170E+02 0.159E+02 0.203E+03 -.302E+01 -.956E-01 -.776E+01 -.547E-03 0.273E-03 0.123E-02
0.492E+02 -.683E+02 -.203E+03 -.522E+02 0.726E+02 0.211E+03 0.266E+01 -.398E+01 -.733E+01 -.351E-03 0.347E-03 0.947E-04
-----------------------------------------------------------------------------------------------
-.946E+02 -.790E+02 0.506E+02 0.796E-12 -.242E-12 0.412E-11 0.946E+02 0.789E+02 -.504E+02 -.412E-02 -.513E-02 -.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.040322 0.050666 0.028088
3.59852 1.21201 7.19910 -0.067705 -0.053022 0.028927
2.94854 0.87186 14.27563 0.039383 -0.001798 -0.045913
0.93550 3.87752 3.50982 -0.016917 -0.009160 0.091684
0.86725 3.72603 10.84013 -0.262822 0.310954 -0.750717
3.38170 3.61775 5.35951 0.016008 0.013052 0.075862
3.32796 3.39209 12.57140 0.134482 0.088999 0.037378
1.21249 6.15458 8.95201 -0.047776 -0.164561 0.109758
3.65594 6.08705 7.18763 0.018629 0.023575 0.119473
3.08809 5.79790 14.37895 0.018304 0.030095 0.038732
1.06302 8.73520 3.43736 0.016787 -0.007221 0.095488
0.81718 8.54004 10.86348 0.168678 -0.042308 -0.096588
3.46113 8.49872 5.35635 -0.001174 -0.049335 0.099595
3.32003 8.20430 12.62238 0.033410 -0.087173 -0.125921
6.04509 1.69179 9.06343 0.066580 -0.079411 -0.231109
8.42924 0.96791 7.22369 0.077255 -0.002100 0.000412
7.88828 1.21243 14.47324 0.077921 -0.032380 -0.057616
5.77098 3.59982 3.48316 0.011837 0.023410 0.078303
5.80366 4.14238 10.80307 -0.199332 0.884105 -0.268837
8.20936 3.39079 5.37960 0.034340 -0.003429 0.102753
8.12377 3.44582 12.56077 -0.038696 0.079293 -0.050362
6.11699 6.61877 9.02632 -0.056568 -0.076996 0.115793
8.49158 5.89577 7.15046 -0.007175 0.033701 0.094323
7.92162 6.42643 15.32162 0.021573 0.110493 -0.000275
5.84218 8.47711 3.46119 -0.001175 0.013600 0.086579
5.70641 9.01642 10.85556 0.369837 -0.679776 0.522006
8.30775 8.28976 5.30811 0.003848 -0.012285 0.124181
8.13932 8.33707 12.78313 0.085478 0.149208 -0.096922
9.38359 3.78900 15.25029 0.030684 0.013093 -0.067203
5.25181 2.19997 15.28795 -0.009882 -0.012847 -0.094785
5.78255 4.92180 16.83796 0.288017 -0.124223 0.099352
0.65333 0.17188 2.42458 -0.009771 -0.011450 -0.034530
0.74994 0.30361 10.27605 -0.114035 0.011306 -0.090506
2.89341 2.36961 6.29161 -0.002803 0.041120 -0.021724
2.95249 1.82504 12.94023 0.012550 0.006918 -0.030011
1.46045 2.64167 2.52413 0.009346 0.007420 -0.044242
1.47769 2.71859 9.72552 -0.029130 -0.110709 -0.055767
4.03057 4.79419 6.27937 0.009676 -0.111333 -0.062700
3.43689 4.29085 13.92800 -0.003854 -0.014941 0.083747
4.48867 3.03385 4.31613 0.057786 -0.022327 -0.051861
4.32554 3.67707 11.26406 -0.504338 -0.707259 1.244144
2.12600 4.26732 4.55778 -0.074738 0.019770 -0.055493
1.88651 3.95880 12.04038 -0.028816 0.000076 0.026211
2.56083 0.70821 8.35057 0.043057 -0.002556 -0.028606
1.46426 0.71188 14.93018 -0.011136 -0.007658 -0.004822
0.09234 1.43359 7.87808 -0.026160 0.024296 -0.042111
8.74301 2.25489 15.42460 -0.052897 0.034214 0.023942
0.45069 5.09392 2.57366 0.006779 -0.001676 -0.020768
0.64666 5.15975 10.10701 -0.246573 0.133665 -0.356465
2.96019 7.25541 6.28748 -0.024557 0.085387 -0.071421
3.63353 6.70731 13.13621 -0.042229 0.032902 0.052914
1.57142 7.45479 2.50207 0.003427 -0.013104 -0.035769
1.35941 7.60751 9.65855 -0.023010 0.102017 0.071815
4.06550 9.69238 6.28906 0.018282 -0.063750 -0.043577
3.64572 9.21050 13.85727 -0.019134 -0.013071 0.095588
4.59993 7.91068 4.35144 0.059953 0.007791 -0.046939
4.24174 8.50351 11.33393 0.307213 0.207295 -0.369142
2.23129 9.13437 4.50555 -0.070778 0.022440 -0.056803
1.77177 8.45044 12.17856 0.055059 0.031664 0.070506
2.65578 5.64968 8.40041 0.025860 0.021786 -0.057164
0.23574 6.28246 7.66394 0.006828 0.048373 -0.058888
8.99423 5.27250 15.90461 0.069619 -0.016708 -0.004886
5.39286 9.64919 2.45196 0.026342 -0.018149 -0.029674
5.56414 0.80571 10.34677 0.081377 -0.051713 0.259766
7.92117 1.92295 6.01240 -0.025773 0.064791 -0.028956
7.61125 1.96266 13.03643 -0.022499 -0.009181 0.048037
6.29447 2.33133 2.54012 -0.007969 -0.006368 -0.034100
6.37552 3.18754 9.61375 0.065749 -0.056814 0.198424
8.52188 4.35878 6.64657 -0.008556 -0.109006 -0.089980
8.94624 4.18541 13.72904 -0.017554 0.023530 0.073370
9.45771 3.23266 4.35854 0.093358 -0.016224 -0.080039
9.17844 3.20512 11.41567 1.095692 -0.328933 -1.740171
6.93539 3.97313 4.56129 -0.070029 0.020586 -0.053440
6.83932 4.26296 12.05386 0.054508 -0.030955 0.030413
7.34988 0.97375 8.43341 -0.101196 0.028413 0.068038
6.47689 1.06002 15.30782 0.008913 -0.095405 0.026964
4.90850 1.83569 7.92020 0.042207 0.015580 0.056954
3.81615 1.47748 15.52806 -0.065834 -0.015477 0.022280
5.35614 4.78866 2.48025 0.013255 0.010857 -0.047980
5.68422 5.66589 10.26642 -0.200159 0.037280 -0.328986
8.00619 6.80270 5.89388 -0.017452 0.077604 -0.070879
8.03962 7.00746 13.76325 0.040589 -0.078722 -0.000295
6.33458 7.19421 2.52223 0.012254 0.002411 -0.032079
6.27448 8.11851 9.63065 -0.017550 0.127440 -0.046297
8.62408 9.22829 6.60010 0.003319 -0.074116 -0.061836
8.56982 9.53853 13.93916 0.030054 0.013288 0.003415
9.55504 8.15649 4.28762 0.094735 -0.006144 -0.074924
9.08290 8.09782 11.38952 -1.039222 0.259874 2.147000
7.03777 8.88650 4.49301 -0.086530 0.050461 -0.077910
6.71046 8.84420 12.16920 -0.081473 0.006939 -0.054988
7.51958 6.08489 8.43223 -0.001730 -0.013287 -0.029905
6.47218 5.72267 15.55542 -0.216947 -0.021776 0.116108
5.02470 6.66391 7.83341 -0.032438 0.017733 -0.082739
3.94779 5.92712 15.77638 0.151338 -0.350554 -0.714356
5.36450 3.40560 16.34599 -0.003534 0.246052 0.093877
5.27008 2.69938 13.71162 -0.043267 0.010822 0.005687
8.14672 7.65245 16.39547 -0.003434 -0.011469 0.000663
1.16962 3.59246 15.76014 -0.012747 0.028386 0.011039
1.56440 6.33193 14.63957 0.044672 -0.035046 0.038926
7.02067 4.53598 17.91623 0.064070 0.049803 -0.060291
4.76821 5.68785 17.93566 0.115252 -0.082498 -0.041988
0.96103 1.11568 2.52083 -0.000511 -0.003599 0.005659
1.90207 2.92574 1.70741 0.006878 -0.011797 0.019351
0.89076 5.98822 2.57460 -0.000583 -0.008409 0.011043
2.00258 7.70348 1.66802 0.001010 -0.009626 0.035172
5.72800 0.84158 2.53904 0.001537 -0.013358 -0.012105
6.67070 2.59686 1.68494 0.001445 -0.005759 0.023870
5.73064 5.71084 2.54542 0.005801 -0.006981 0.008294
6.72419 7.44694 1.66909 0.007985 -0.013060 0.031283
5.95755 2.24134 13.17763 0.006988 0.032627 -0.005410
0.78789 0.15472 14.49962 -0.062820 -0.014732 -0.004934
7.51161 8.38620 16.31884 0.083901 0.013604 0.050851
1.43536 2.64969 15.78880 0.025442 0.017257 0.005058
1.09249 5.99722 15.42627 -0.010979 0.030144 -0.054423
7.78145 5.14030 17.95320 0.019554 -0.044260 -0.061733
5.14024 5.68781 18.83322 0.100860 -0.113568 -0.009179
3.62878 6.37625 16.56271 -0.313284 0.343391 0.450944
-----------------------------------------------------------------------------------
total drift: 0.004493 -0.019907 0.049843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3841565084 eV
energy without entropy= -846.5225211969 energy(sigma->0) = -846.43027807
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.987 0.502 2.118
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.937 0.462 2.018
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.425 1.905
29 0.623 0.955 0.473 2.051
30 0.624 0.971 0.493 2.088
31 0.606 0.908 0.442 1.956
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.007 0.006 4.252
44 1.235 2.992 0.006 4.232
45 1.240 2.970 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.961 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.991 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.006 4.201
77 1.231 3.006 0.005 4.241
78 1.242 2.974 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.974 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.239 2.991 0.010 4.240
95 1.227 2.998 0.004 4.230
96 1.246 2.979 0.011 4.235
97 1.245 2.951 0.011 4.206
98 1.246 2.957 0.011 4.213
99 1.244 2.961 0.010 4.215
100 1.246 2.940 0.010 4.196
101 1.247 2.944 0.011 4.202
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.28 16.09 363.49
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1094.150
User time (sec): 890.833
System time (sec): 203.317
Elapsed time (sec): 1094.474
Maximum memory used (kb): 946776.
Average memory used (kb): N/A
Minor page faults: 348447
Major page faults: 0
Voluntary context switches: 23862