./iterations/neb0_image07_iter16_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 00:39:16
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 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 43 1.64 35 1.66 39 1.66 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.598 0.617- 94 1.61 39 1.63 99 1.63 51 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.656 0.652- 97 1.65 92 1.66 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.217 0.652- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.587 0.509 0.719- 100 1.68 95 1.72 101 1.74 92 1.74
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 0.304 0.188 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.356 0.443 0.596- 10 1.63 7 1.66
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.687 0.562- 14 1.62 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.929 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.830 0.719 0.586- 28 1.65 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.665 0.576 0.658- 24 1.66 31 1.74
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.619 0.678- 117 1.03 10 1.61
95 0.561 0.343 0.697- 30 1.63 31 1.72
96 0.543 0.273 0.585- 110 0.98 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.98 10 1.63
100 0.715 0.463 0.763- 115 0.98 31 1.68
101 0.487 0.599 0.768- 116 1.07 31 1.74
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 0.615 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.98
115 0.798 0.518 0.769- 100 0.98
116 0.524 0.584 0.810- 101 1.07
117 0.370 0.673 0.713- 94 1.03
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
0.303365420 0.088736910 0.609093360
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342251520 0.349412770 0.537358890
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321591730 0.598087220 0.617170960
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341743980 0.839999330 0.539012140
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813437690 0.121935490 0.616729330
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833820010 0.353366040 0.536167660
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.815384320 0.656072320 0.652113530
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837133320 0.856197200 0.545009250
0.964409540 0.387875180 0.650714880
0.543779260 0.217084690 0.651731930
0.586900380 0.509294380 0.718802000
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304397810 0.187783660 0.552560940
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356311000 0.442657080 0.596453600
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194353590 0.406566290 0.514087700
0.262802610 0.072679470 0.356440280
0.151136010 0.073092590 0.637188900
0.009476160 0.147120430 0.336272340
0.896279870 0.230889400 0.657970720
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376161720 0.687279870 0.562341450
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373799420 0.943662410 0.591767420
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182923680 0.866099250 0.519636690
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.928853490 0.541656980 0.678198050
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782766390 0.200125520 0.555901550
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918031550 0.429166790 0.586000860
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701865720 0.436531950 0.514463090
0.754273190 0.099930330 0.359976310
0.667950170 0.096660380 0.651182410
0.503729170 0.188385610 0.338070050
0.393518640 0.148047950 0.662719030
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829939090 0.718610600 0.585890220
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885924390 0.978427370 0.593477980
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689308560 0.907759840 0.519200200
0.771688900 0.624455430 0.359925960
0.665392180 0.575699190 0.657857610
0.515654500 0.683876040 0.334365410
0.398267980 0.618605560 0.677654010
0.561281130 0.342939240 0.696946100
0.542761410 0.272619890 0.584851340
0.830517080 0.780816010 0.699078320
0.121251950 0.365643320 0.672652230
0.162883060 0.647702360 0.624230180
0.714610610 0.463108290 0.763108860
0.487275910 0.598727320 0.767681520
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
0.614547920 0.229880170 0.561252840
0.081565000 0.016126470 0.618809420
0.768663980 0.858686520 0.695129430
0.147491850 0.268441880 0.673932360
0.113751270 0.615003240 0.657875470
0.797938160 0.517611440 0.768650780
0.523591000 0.584223930 0.810407090
0.370070250 0.672939830 0.713411230
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
0.30336542 0.08873691 0.60909336
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34225152 0.34941277 0.53735889
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32159173 0.59808722 0.61717096
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34174398 0.83999933 0.53901214
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81343769 0.12193549 0.61672933
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83382001 0.35336604 0.53616766
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81538432 0.65607232 0.65211353
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83713332 0.85619720 0.54500925
0.96440954 0.38787518 0.65071488
0.54377926 0.21708469 0.65173193
0.58690038 0.50929438 0.71880200
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30439781 0.18778366 0.55256094
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35631100 0.44265708 0.59645360
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19435359 0.40656629 0.51408770
0.26280261 0.07267947 0.35644028
0.15113601 0.07309259 0.63718890
0.00947616 0.14712043 0.33627234
0.89627987 0.23088940 0.65797072
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37616172 0.68727987 0.56234145
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37379942 0.94366241 0.59176742
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18292368 0.86609925 0.51963669
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92885349 0.54165698 0.67819805
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78276639 0.20012552 0.55590155
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91803155 0.42916679 0.58600086
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70186572 0.43653195 0.51446309
0.75427319 0.09993033 0.35997631
0.66795017 0.09666038 0.65118241
0.50372917 0.18838561 0.33807005
0.39351864 0.14804795 0.66271903
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82993909 0.71861060 0.58589022
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88592439 0.97842737 0.59347798
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68930856 0.90775984 0.51920020
0.77168890 0.62445543 0.35992596
0.66539218 0.57569919 0.65785761
0.51565450 0.68387604 0.33436541
0.39826798 0.61860556 0.67765401
0.56128113 0.34293924 0.69694610
0.54276141 0.27261989 0.58485134
0.83051708 0.78081601 0.69907832
0.12125195 0.36564332 0.67265223
0.16288306 0.64770236 0.62423018
0.71461061 0.46310829 0.76310886
0.48727591 0.59872732 0.76768152
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
0.61454792 0.22988017 0.56125284
0.08156500 0.01612647 0.61880942
0.76866398 0.85868652 0.69512943
0.14749185 0.26844188 0.67393236
0.11375127 0.61500324 0.65787547
0.79793816 0.51761144 0.76865078
0.52359100 0.58422393 0.81040709
0.37007025 0.67293983 0.71341123
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95608973 0.86468085 14.26964433
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33500833 3.40478984 12.58907212
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13369273 5.82795326 14.45888376
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33006270 8.18522227 12.62780393
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92639715 1.18817843 14.44853739
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12500900 3.44331177 12.56116436
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.94536574 6.39297863 15.27750710
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15729495 8.34305950 12.76830231
9.39751517 3.77957987 15.24473998
5.29875912 2.11534269 15.26856710
5.71894511 4.96272741 16.83986324
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96614967 1.82982407 12.94522088
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47200840 4.31339224 13.97352408
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89384357 3.96171203 12.04388213
2.56083273 0.70821201 8.35056882
1.47271764 0.71223759 14.92785765
0.09233874 1.43358855 7.87808077
8.73363786 2.24986020 15.41472748
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66544017 6.69707498 13.17435554
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64242116 9.19534850 13.86373775
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78246687 8.43954824 12.17388209
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05104564 5.27807894 15.88860689
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62752619 1.95008711 13.02348362
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94559319 4.18193854 13.72864063
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83920417 4.25370701 12.05267664
7.34987933 0.97375311 8.43340980
6.50872020 0.94188967 15.25569312
4.90849823 1.83568967 7.92019695
3.83457155 1.44262660 15.52596936
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08719207 7.00237164 13.72604859
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63273075 9.53410939 13.90381220
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71684319 8.84550236 12.16365614
7.51958358 6.08489354 8.43223021
6.48379433 5.60979713 15.41207757
5.02470246 6.66390697 7.83340583
3.88085064 6.02789053 15.87586130
5.46930294 3.34170970 16.32783021
5.28884086 2.65649545 13.70171004
8.09282419 7.60852106 16.37778318
1.18151780 3.56294552 15.75868120
1.58718466 6.31141906 14.62426490
6.96339446 4.51267537 17.87787018
4.74817240 5.83419060 17.98499699
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
5.98835159 2.24002594 13.14885193
0.79479546 0.15714148 14.49726907
7.49010779 8.36731623 16.28526984
1.43720778 2.61578358 15.78867167
1.10842878 5.99278837 15.41249599
7.77536477 5.04377151 18.00770451
5.10203825 5.69286493 18.98595797
3.60608294 6.55734104 16.71357000
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228113E+04 (-0.2384890E+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 = 46042.11828013
-Hartree energ DENC = -76168.55495801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15349241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00610096
eigenvalues EBANDS = -1917.66943020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.11340169 eV
energy without entropy = 4228.10730073 energy(sigma->0) = 4228.11136804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.4650972E+04 (-0.4552845E+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 = 46042.11828013
-Hartree energ DENC = -76168.55495801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15349241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01843185
eigenvalues EBANDS = -6568.65398270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.85881992 eV
energy without entropy = -422.87725177 energy(sigma->0) = -422.86496387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5183880E+03 (-0.5160447E+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 = 46042.11828013
-Hartree energ DENC = -76168.55495801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15349241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01637104
eigenvalues EBANDS = -7087.03989091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.24678894 eV
energy without entropy = -941.26315998 energy(sigma->0) = -941.25224595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1254370E+02 (-0.1249547E+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 = 46042.11828013
-Hartree energ DENC = -76168.55495801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15349241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01653098
eigenvalues EBANDS = -7099.58375260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.79049069 eV
energy without entropy = -953.80702167 energy(sigma->0) = -953.79600101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4088620E+00 (-0.4082978E+00)
number of electron 560.0000461 magnetization
augmentation part 51.8304893 magnetization
Broyden mixing:
rms(total) = 0.80853E+01 rms(broyden)= 0.80797E+01
rms(prec ) = 0.83981E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -76168.55495801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15349241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01643956
eigenvalues EBANDS = -7099.99252323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.19935274 eV
energy without entropy = -954.21579230 energy(sigma->0) = -954.20483259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077017E+03 (-0.4700323E+02)
number of electron 560.0000391 magnetization
augmentation part 42.1723136 magnetization
Broyden mixing:
rms(total) = 0.37412E+01 rms(broyden)= 0.37389E+01
rms(prec ) = 0.37744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -77486.06976348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.76377223
PAW double counting = 45701.86051578 -45305.09412496
entropy T*S EENTRO = 0.01166463
eigenvalues EBANDS = -5734.80513185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49761653 eV
energy without entropy = -846.50928115 energy(sigma->0) = -846.50150474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4737775E+00 (-0.1445083E+01)
number of electron 560.0000388 magnetization
augmentation part 41.5098429 magnetization
Broyden mixing:
rms(total) = 0.14568E+01 rms(broyden)= 0.14566E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
1.2733 1.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -77701.48333942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.57841794
PAW double counting = 65004.28942049 -64607.11652052
entropy T*S EENTRO = 0.01161032
eigenvalues EBANDS = -5530.13887898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02383905 eV
energy without entropy = -846.03544937 energy(sigma->0) = -846.02770915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3669203E+00 (-0.9594954E-01)
number of electron 560.0000390 magnetization
augmentation part 41.7165906 magnetization
Broyden mixing:
rms(total) = 0.59900E+00 rms(broyden)= 0.59899E+00
rms(prec ) = 0.61741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0840 1.0840 2.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -77809.45362763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.50561489
PAW double counting = 74820.60201506 -74423.46704259
entropy T*S EENTRO = 0.01190120
eigenvalues EBANDS = -5425.69123076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65691872 eV
energy without entropy = -845.66881991 energy(sigma->0) = -845.66088578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8122618E-01 (-0.4288756E-01)
number of electron 560.0000389 magnetization
augmentation part 41.6442640 magnetization
Broyden mixing:
rms(total) = 0.87855E-01 rms(broyden)= 0.87810E-01
rms(prec ) = 0.10163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
2.5156 1.0324 1.0324 1.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -77948.48979724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.41069624
PAW double counting = 82661.42615044 -82264.83017519
entropy T*S EENTRO = 0.01216895
eigenvalues EBANDS = -5291.94018686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57569254 eV
energy without entropy = -845.58786149 energy(sigma->0) = -845.57974886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7338133E-02 (-0.7122391E-02)
number of electron 560.0000389 magnetization
augmentation part 41.6031715 magnetization
Broyden mixing:
rms(total) = 0.57687E-01 rms(broyden)= 0.57656E-01
rms(prec ) = 0.69626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
2.5594 1.6760 1.0218 1.0218 0.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -77976.60616855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.93406229
PAW double counting = 82184.46031089 -81787.82866537
entropy T*S EENTRO = 0.01228903
eigenvalues EBANDS = -5264.37563382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56835441 eV
energy without entropy = -845.58064344 energy(sigma->0) = -845.57245075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8255050E-02 (-0.8007318E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6156658 magnetization
Broyden mixing:
rms(total) = 0.31201E-01 rms(broyden)= 0.31197E-01
rms(prec ) = 0.44252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.5024 2.2534 1.0232 1.0232 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -77993.75480295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08984889
PAW double counting = 81968.20466172 -81571.48229887
entropy T*S EENTRO = 0.01285399
eigenvalues EBANDS = -5247.46581326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56009936 eV
energy without entropy = -845.57295335 energy(sigma->0) = -845.56438402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7623026E-02 (-0.7316937E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6158721 magnetization
Broyden mixing:
rms(total) = 0.13489E-01 rms(broyden)= 0.13470E-01
rms(prec ) = 0.25905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
2.9603 2.5019 1.1689 1.1689 0.9647 0.9038 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78017.24182365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24442815
PAW double counting = 81658.97596614 -81262.18672580
entropy T*S EENTRO = 0.01490580
eigenvalues EBANDS = -5224.19467810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55247633 eV
energy without entropy = -845.56738213 energy(sigma->0) = -845.55744493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2205875E-02 (-0.6620564E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6220482 magnetization
Broyden mixing:
rms(total) = 0.19997E-01 rms(broyden)= 0.19937E-01
rms(prec ) = 0.26235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
2.9584 2.5026 1.1697 1.1697 0.9687 0.8995 0.8995 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78038.20995167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34233480
PAW double counting = 81568.21358534 -81171.37187958
entropy T*S EENTRO = 0.02085781
eigenvalues EBANDS = -5203.38066828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55027046 eV
energy without entropy = -845.57112827 energy(sigma->0) = -845.55722306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2814810E-04 (-0.4370471E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6218757 magnetization
Broyden mixing:
rms(total) = 0.23265E-01 rms(broyden)= 0.23235E-01
rms(prec ) = 0.29819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
2.9621 2.5028 1.1697 1.1697 0.9639 0.9038 0.9038 0.1446 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78040.38849767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34648765
PAW double counting = 81581.17274386 -81184.33284904
entropy T*S EENTRO = 0.02401183
eigenvalues EBANDS = -5201.20764635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55029861 eV
energy without entropy = -845.57431043 energy(sigma->0) = -845.55830255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1061734E-03 (-0.2227464E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6222796 magnetization
Broyden mixing:
rms(total) = 0.23093E-01 rms(broyden)= 0.23092E-01
rms(prec ) = 0.29533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.9771 2.5409 1.1596 1.1596 0.8742 0.9273 0.9273 0.7741 0.7741 0.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78040.51833331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34366892
PAW double counting = 81583.35293794 -81186.51530698
entropy T*S EENTRO = 0.02378059
eigenvalues EBANDS = -5201.07260305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55040478 eV
energy without entropy = -845.57418537 energy(sigma->0) = -845.55833164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.2046083E-02 (-0.1032947E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6203136 magnetization
Broyden mixing:
rms(total) = 0.22590E-01 rms(broyden)= 0.22566E-01
rms(prec ) = 0.26925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
3.1647 2.5440 0.9413 1.1902 1.1902 1.0891 1.0891 0.8096 0.8096 0.8705
0.7014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78043.68711377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35339018
PAW double counting = 81573.58045796 -81176.76255801
entropy T*S EENTRO = 0.01980228
eigenvalues EBANDS = -5197.89188062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55245086 eV
energy without entropy = -845.57225314 energy(sigma->0) = -845.55905162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.3084373E-02 (-0.1913111E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6194817 magnetization
Broyden mixing:
rms(total) = 0.24560E-01 rms(broyden)= 0.24529E-01
rms(prec ) = 0.27016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
3.3637 2.5315 1.0413 1.9491 0.9868 0.9868 0.9981 0.9981 1.0240 1.0240
0.8622 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78048.79136346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37156978
PAW double counting = 81588.07621204 -81191.27010325
entropy T*S EENTRO = 0.01536577
eigenvalues EBANDS = -5192.79266724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55553524 eV
energy without entropy = -845.57090100 energy(sigma->0) = -845.56065716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.4699297E-02 (-0.2083410E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6184604 magnetization
Broyden mixing:
rms(total) = 0.24491E-01 rms(broyden)= 0.24480E-01
rms(prec ) = 0.26284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
3.6313 1.1053 2.6067 2.0237 1.4212 1.4212 1.1131 1.0639 1.0639 0.9143
0.9143 0.8657 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78053.76794725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38610197
PAW double counting = 81642.16645720 -81245.36751209
entropy T*S EENTRO = 0.01243024
eigenvalues EBANDS = -5187.82521573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56023453 eV
energy without entropy = -845.57266478 energy(sigma->0) = -845.56437795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) :-0.6845412E-02 (-0.6701531E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6172359 magnetization
Broyden mixing:
rms(total) = 0.33249E-01 rms(broyden)= 0.33244E-01
rms(prec ) = 0.36339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
4.3114 2.7632 2.4475 0.9914 0.9914 1.2067 1.2067 1.1066 1.1066 0.9226
0.9226 0.9332 0.8089 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78053.13706513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38594601
PAW double counting = 81637.80917167 -81241.01787389
entropy T*S EENTRO = 0.01161933
eigenvalues EBANDS = -5188.45432904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56707995 eV
energy without entropy = -845.57869927 energy(sigma->0) = -845.57095305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3210930E-02 (-0.5131463E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6174296 magnetization
Broyden mixing:
rms(total) = 0.22841E-01 rms(broyden)= 0.22838E-01
rms(prec ) = 0.25056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
4.4789 2.7820 2.4382 1.1843 1.1843 1.1999 1.1999 1.1046 1.1046 0.9317
0.9317 0.9483 0.8022 0.8022 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78058.11202100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39977377
PAW double counting = 81674.73143540 -81277.92921444
entropy T*S EENTRO = 0.01193094
eigenvalues EBANDS = -5183.50122479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56386902 eV
energy without entropy = -845.57579996 energy(sigma->0) = -845.56784600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) : 0.9585329E-03 (-0.2370367E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6169139 magnetization
Broyden mixing:
rms(total) = 0.16696E-01 rms(broyden)= 0.16693E-01
rms(prec ) = 0.18323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
5.1778 2.7668 2.4486 1.4559 1.3486 1.1957 1.1957 1.2580 0.9497 0.9497
1.0342 1.0342 0.9428 0.8899 0.6583 0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78060.30812127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40658303
PAW double counting = 81684.14527323 -81287.33773862
entropy T*S EENTRO = 0.01261049
eigenvalues EBANDS = -5181.31696846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56291048 eV
energy without entropy = -845.57552097 energy(sigma->0) = -845.56711398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.8051021E-03 (-0.8072611E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6164842 magnetization
Broyden mixing:
rms(total) = 0.14462E-01 rms(broyden)= 0.14460E-01
rms(prec ) = 0.15819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
5.8196 2.2195 2.8769 1.2278 2.4547 1.1759 1.1759 1.4631 1.0348 1.0348
1.0312 1.0312 0.8515 0.8515 0.7986 0.6970 0.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78062.82730756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41052723
PAW double counting = 81684.45833764 -81287.64679449
entropy T*S EENTRO = 0.01351065
eigenvalues EBANDS = -5178.80744017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56371558 eV
energy without entropy = -845.57722623 energy(sigma->0) = -845.56821913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.4180180E-02 (-0.5719221E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6166706 magnetization
Broyden mixing:
rms(total) = 0.36982E-01 rms(broyden)= 0.36781E-01
rms(prec ) = 0.42324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
5.8486 2.3933 2.8727 2.4752 1.2212 1.1811 1.1811 1.3517 1.0929 1.0929
1.0240 1.0240 0.8723 0.7871 0.7871 0.6757 0.4108 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78069.77752759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42632276
PAW double counting = 81714.95507595 -81318.12753212
entropy T*S EENTRO = 0.02925655
eigenvalues EBANDS = -5171.90058208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55953541 eV
energy without entropy = -845.58879195 energy(sigma->0) = -845.56928759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8456891E-03 (-0.3482004E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6157692 magnetization
Broyden mixing:
rms(total) = 0.36000E-01 rms(broyden)= 0.35984E-01
rms(prec ) = 0.41642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
5.8527 2.3821 2.8751 2.4745 1.2217 1.1845 1.1845 1.3449 1.0921 1.0921
1.0250 1.0250 0.7987 0.7987 0.8657 0.6848 0.4063 0.0203 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78070.19400505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42727946
PAW double counting = 81715.66224674 -81318.83514582
entropy T*S EENTRO = 0.03055327
eigenvalues EBANDS = -5171.48506942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55868972 eV
energy without entropy = -845.58924298 energy(sigma->0) = -845.56887414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3178304E-04 (-0.8433637E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6156796 magnetization
Broyden mixing:
rms(total) = 0.35368E-01 rms(broyden)= 0.35368E-01
rms(prec ) = 0.40952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
5.8681 2.3976 2.8788 2.4730 1.2209 1.1836 1.1836 1.3374 1.0987 1.0987
1.0270 1.0270 0.8109 0.8109 0.8570 0.6949 0.3939 0.1607 0.1607 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78070.07882987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42799148
PAW double counting = 81717.28622893 -81320.45853632
entropy T*S EENTRO = 0.03019340
eigenvalues EBANDS = -5171.60115666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55865793 eV
energy without entropy = -845.58885133 energy(sigma->0) = -845.56872240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.2216440E-03 (-0.3414731E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6156771 magnetization
Broyden mixing:
rms(total) = 0.35867E-01 rms(broyden)= 0.35867E-01
rms(prec ) = 0.41538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
5.8979 2.2877 2.8656 2.4805 1.2297 1.1819 1.1819 1.2879 1.0920 1.0920
1.0154 1.0154 0.8720 0.7968 0.7968 0.6959 0.5211 0.4890 0.4890 0.3664
0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78070.19161744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42809394
PAW double counting = 81717.02020086 -81320.19262524
entropy T*S EENTRO = 0.03054613
eigenvalues EBANDS = -5171.48848565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55843629 eV
energy without entropy = -845.58898242 energy(sigma->0) = -845.56861833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1363459E-03 (-0.1791238E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6156483 magnetization
Broyden mixing:
rms(total) = 0.35264E-01 rms(broyden)= 0.35264E-01
rms(prec ) = 0.40837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
5.9166 2.5116 2.8635 2.4795 1.2121 1.1889 1.1889 0.6555 0.6555 1.2996
1.0756 1.0756 1.0153 1.0153 0.8644 0.7970 0.7970 0.7039 0.6166 0.6166
0.3556 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78070.09660976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42804636
PAW double counting = 81718.20898487 -81321.38123869
entropy T*S EENTRO = 0.03012905
eigenvalues EBANDS = -5171.58333558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55857263 eV
energy without entropy = -845.58870169 energy(sigma->0) = -845.56861565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.4061279E-03 (-0.1750265E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6156749 magnetization
Broyden mixing:
rms(total) = 0.34043E-01 rms(broyden)= 0.34042E-01
rms(prec ) = 0.39421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
6.0101 2.2819 2.8492 2.4794 1.2605 0.9539 0.7876 0.7876 1.2278 1.2278
1.1919 1.0134 1.0134 0.8252 0.8252 1.0858 0.8516 0.8516 0.8698 0.8698
0.7488 0.3501 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78069.89111511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42757813
PAW double counting = 81718.99795765 -81322.17013460
entropy T*S EENTRO = 0.02932142
eigenvalues EBANDS = -5171.78803736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55897876 eV
energy without entropy = -845.58830018 energy(sigma->0) = -845.56875257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.8284443E-03 (-0.1657733E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6154641 magnetization
Broyden mixing:
rms(total) = 0.31452E-01 rms(broyden)= 0.31450E-01
rms(prec ) = 0.36463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
6.2184 1.8816 1.8816 2.8308 2.4942 1.1801 1.1937 1.1937 1.7034 1.7034
1.0312 1.0312 1.0472 1.0472 1.0593 1.0593 0.8931 0.8931 0.7858 0.7858
0.6734 0.6734 0.3490 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78069.55794633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42976803
PAW double counting = 81721.63112307 -81324.80146576
entropy T*S EENTRO = 0.02807073
eigenvalues EBANDS = -5172.12480806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55980721 eV
energy without entropy = -845.58787794 energy(sigma->0) = -845.56916412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.5082013E-02 (-0.5213548E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6140846 magnetization
Broyden mixing:
rms(total) = 0.13081E-01 rms(broyden)= 0.12531E-01
rms(prec ) = 0.13879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
6.4003 2.8481 1.7920 1.7920 2.4568 1.1814 1.8861 1.8861 1.2070 1.2070
1.0219 1.0219 1.0571 1.0571 1.0574 1.0574 0.8205 0.8205 0.8671 0.7156
0.7156 0.6343 0.6343 0.3487 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78063.23360414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42728329
PAW double counting = 81728.09242603 -81331.26110978
entropy T*S EENTRO = 0.01253004
eigenvalues EBANDS = -5178.43786579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56488922 eV
energy without entropy = -845.57741926 energy(sigma->0) = -845.56906590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3511480E-02 (-0.8961488E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6146493 magnetization
Broyden mixing:
rms(total) = 0.19426E-01 rms(broyden)= 0.19405E-01
rms(prec ) = 0.22072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
6.3992 2.8489 1.7932 1.7932 2.4557 1.1813 1.8848 1.8848 1.2066 1.2066
1.0231 1.0231 1.0550 1.0550 1.0571 1.0571 0.8191 0.8191 0.8691 0.7131
0.7131 0.6423 0.6423 0.3486 0.2208 0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78060.57050429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42188501
PAW double counting = 81734.52244375 -81337.68839402
entropy T*S EENTRO = 0.01174295
eigenvalues EBANDS = -5181.10102522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56840070 eV
energy without entropy = -845.58014365 energy(sigma->0) = -845.57231502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3603419E-03 (-0.2060754E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6147696 magnetization
Broyden mixing:
rms(total) = 0.21580E-01 rms(broyden)= 0.21578E-01
rms(prec ) = 0.24186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
6.3991 2.8452 1.7882 1.7882 2.4526 1.1814 1.8873 1.8873 1.2073 1.2073
1.0267 1.0267 1.0498 1.0498 1.0563 1.0563 0.8833 0.8215 0.8215 0.6958
0.6958 0.6618 0.6618 0.3487 0.0159 0.0159 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78060.57875613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42180938
PAW double counting = 81734.48480351 -81337.65076832
entropy T*S EENTRO = 0.01174371
eigenvalues EBANDS = -5181.09304429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56876104 eV
energy without entropy = -845.58050475 energy(sigma->0) = -845.57267561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.9976875E-04 (-0.2563280E-05)
number of electron 560.0000389 magnetization
augmentation part 41.6147769 magnetization
Broyden mixing:
rms(total) = 0.21881E-01 rms(broyden)= 0.21881E-01
rms(prec ) = 0.24522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
6.3975 2.8466 1.7879 1.7879 2.4523 1.1814 1.8852 1.8852 1.2055 1.2055
1.0255 1.0255 1.0531 1.0531 1.0561 1.0561 0.8787 0.8246 0.8246 0.7024
0.7024 0.6552 0.6552 0.3487 0.0398 0.0398 0.0243 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78060.51753906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42168233
PAW double counting = 81734.68210578 -81337.84804474
entropy T*S EENTRO = 0.01173662
eigenvalues EBANDS = -5181.15425287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56886081 eV
energy without entropy = -845.58059743 energy(sigma->0) = -845.57277302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6234159E-04 (-0.4998069E-06)
number of electron 560.0000389 magnetization
augmentation part 41.6147582 magnetization
Broyden mixing:
rms(total) = 0.22013E-01 rms(broyden)= 0.22013E-01
rms(prec ) = 0.24681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
6.4770 2.8372 1.7809 1.7809 2.4447 1.1813 1.9420 1.9420 1.1648 1.1648
1.0279 1.0279 0.7079 0.7079 1.0432 1.0432 1.0602 1.0602 0.8555 0.8555
0.8964 0.7275 0.7275 0.7078 0.5200 0.3488 0.0298 0.2208 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78060.44079918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42142538
PAW double counting = 81733.59389282 -81336.76008780
entropy T*S EENTRO = 0.01172930
eigenvalues EBANDS = -5181.23053479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56892315 eV
energy without entropy = -845.58065246 energy(sigma->0) = -845.57283292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.3431035E-03 (-0.1473564E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6146402 magnetization
Broyden mixing:
rms(total) = 0.21462E-01 rms(broyden)= 0.21462E-01
rms(prec ) = 0.24326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
6.5324 1.7555 1.7555 2.8077 2.4843 2.3585 2.3585 1.1813 1.2613 1.2613
0.9067 0.9067 0.9627 0.9627 1.0225 1.0225 1.0472 1.0472 0.8967 0.8967
0.8611 0.8611 0.8012 0.7113 0.7113 0.3489 0.3906 0.0299 0.0874 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78059.89223544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42119528
PAW double counting = 81726.73765336 -81329.90379464
entropy T*S EENTRO = 0.01169201
eigenvalues EBANDS = -5181.77922794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56926626 eV
energy without entropy = -845.58095827 energy(sigma->0) = -845.57316359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.1650261E-02 (-0.5004437E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6143662 magnetization
Broyden mixing:
rms(total) = 0.23912E-01 rms(broyden)= 0.23911E-01
rms(prec ) = 0.27394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
6.7064 2.9724 1.7463 1.7463 2.4883 2.4883 2.5192 1.1814 1.2876 1.2876
1.1517 1.1517 0.9744 0.9744 1.0132 1.0132 1.0347 1.0347 0.7503 0.7503
0.9851 0.8741 0.7510 0.7510 0.6969 0.6969 0.4352 0.3488 0.2208 0.0874
0.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78058.10001020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42031488
PAW double counting = 81720.66904940 -81323.83680686
entropy T*S EENTRO = 0.01162733
eigenvalues EBANDS = -5183.57054219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57091652 eV
energy without entropy = -845.58254385 energy(sigma->0) = -845.57479230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.9681360E-03 (-0.4554627E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6141032 magnetization
Broyden mixing:
rms(total) = 0.25416E-01 rms(broyden)= 0.25416E-01
rms(prec ) = 0.29286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
6.7010 1.7456 1.7456 2.9733 2.4915 2.4915 2.5189 1.1814 1.2878 1.2878
1.1526 1.1526 0.9705 0.9705 1.0171 1.0171 1.0342 1.0342 0.9855 0.7452
0.7452 0.8740 0.7507 0.7507 0.6966 0.6966 0.4374 0.3488 0.2208 0.0299
0.0510 0.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78057.15642676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42203432
PAW double counting = 81718.66401500 -81321.83321418
entropy T*S EENTRO = 0.01161474
eigenvalues EBANDS = -5184.51535889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57188465 eV
energy without entropy = -845.58349940 energy(sigma->0) = -845.57575623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.8395607E-04 (-0.1458010E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6140373 magnetization
Broyden mixing:
rms(total) = 0.25708E-01 rms(broyden)= 0.25708E-01
rms(prec ) = 0.29643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
6.7015 2.9733 1.7459 1.7459 2.4896 2.4896 2.5185 1.1814 1.2882 1.2882
1.1526 1.1526 0.9713 0.9713 1.0175 1.0175 1.0339 1.0339 0.9854 0.7447
0.7447 0.8740 0.7516 0.7516 0.6968 0.6968 0.4370 0.3488 0.0299 0.0459
0.0459 0.0873 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78057.08187440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42199511
PAW double counting = 81718.47853709 -81321.64785519
entropy T*S EENTRO = 0.01161401
eigenvalues EBANDS = -5184.58983634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57196861 eV
energy without entropy = -845.58358262 energy(sigma->0) = -845.57583995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1715338E-04 (-0.1941973E-06)
number of electron 560.0000389 magnetization
augmentation part 41.6140424 magnetization
Broyden mixing:
rms(total) = 0.25757E-01 rms(broyden)= 0.25757E-01
rms(prec ) = 0.29699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
6.7353 2.9919 1.7497 1.7497 2.5190 2.4211 2.4211 1.1814 1.2907 1.2907
1.1570 1.1570 0.9752 0.9752 1.0143 1.0143 1.0376 1.0376 0.9868 0.7358
0.7358 0.8596 0.7639 0.7639 0.6956 0.6956 0.2092 0.2092 0.4377 0.3488
0.0299 0.0874 0.2208 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78057.07002941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42199543
PAW double counting = 81718.63432040 -81321.80362206
entropy T*S EENTRO = 0.01161384
eigenvalues EBANDS = -5184.60171507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57198576 eV
energy without entropy = -845.58359960 energy(sigma->0) = -845.57585704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.2082411E-03 (-0.2478602E-06)
number of electron 560.0000389 magnetization
augmentation part 41.6140667 magnetization
Broyden mixing:
rms(total) = 0.25413E-01 rms(broyden)= 0.25413E-01
rms(prec ) = 0.29301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
6.7373 2.9979 1.7464 1.7464 2.5157 2.4075 2.4075 1.1814 1.2926 1.2926
1.1658 1.1658 0.9863 0.9863 1.0166 1.0166 1.0386 1.0386 0.9939 0.7177
0.7177 0.8596 0.7593 0.7593 0.6889 0.6889 0.2683 0.3719 0.3719 0.4420
0.0299 0.3488 0.0874 0.2208 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78057.25866964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42200226
PAW double counting = 81718.40344701 -81321.57284912
entropy T*S EENTRO = 0.01161605
eigenvalues EBANDS = -5184.41277518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57177752 eV
energy without entropy = -845.58339357 energy(sigma->0) = -845.57564954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) : 0.3523266E-03 (-0.1789086E-05)
number of electron 560.0000389 magnetization
augmentation part 41.6141851 magnetization
Broyden mixing:
rms(total) = 0.24750E-01 rms(broyden)= 0.24750E-01
rms(prec ) = 0.28523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
7.2112 3.0201 3.1909 1.7290 1.7290 2.5216 2.2432 2.2432 1.1815 1.2603
1.2603 1.2324 1.2324 1.0548 1.0548 0.8346 0.8346 1.0666 1.0666 0.9724
0.9724 0.9748 0.4051 0.8383 0.7284 0.7284 0.6864 0.6864 0.6453 0.5063
0.5063 0.4285 0.3488 0.0299 0.0874 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78057.58310572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42097983
PAW double counting = 81717.07489935 -81320.24470041
entropy T*S EENTRO = 0.01162049
eigenvalues EBANDS = -5184.08656986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57142519 eV
energy without entropy = -845.58304569 energy(sigma->0) = -845.57529869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.3259685E-02 (-0.1595301E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6151162 magnetization
Broyden mixing:
rms(total) = 0.18242E-01 rms(broyden)= 0.18240E-01
rms(prec ) = 0.20779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
7.2933 4.1821 3.2000 2.5448 1.7194 1.7194 2.1847 2.1847 1.1815 1.2605
1.2605 1.2482 1.2482 1.0694 1.0694 0.8006 0.8006 1.0688 1.0688 0.9678
0.9678 0.9921 0.4030 0.8214 0.7375 0.7375 0.7141 0.7141 0.5743 0.5743
0.4735 0.4735 0.4303 0.3488 0.0299 0.0874 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78061.30483830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41505145
PAW double counting = 81707.44914793 -81310.62157280
entropy T*S EENTRO = 0.01183751
eigenvalues EBANDS = -5180.35324242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56816551 eV
energy without entropy = -845.58000302 energy(sigma->0) = -845.57211135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.1239395E-02 (-0.1771441E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6157118 magnetization
Broyden mixing:
rms(total) = 0.14324E-01 rms(broyden)= 0.14322E-01
rms(prec ) = 0.16070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
7.3253 4.7386 3.2369 2.5659 1.7165 1.7165 2.1347 2.1347 1.1815 1.2615
1.2615 1.2688 1.2688 1.0663 1.0663 1.0755 1.0755 0.7828 0.7828 0.9704
0.9704 0.9679 0.4032 0.8142 0.7562 0.7562 0.7229 0.7229 0.6263 0.6263
0.4344 0.4344 0.4654 0.4347 0.3488 0.0299 0.0874 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78063.47825741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41380819
PAW double counting = 81705.09312413 -81308.26458325
entropy T*S EENTRO = 0.01241865
eigenvalues EBANDS = -5178.17888754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56692611 eV
energy without entropy = -845.57934476 energy(sigma->0) = -845.57106566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.4452416E-03 (-0.9299120E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6157426 magnetization
Broyden mixing:
rms(total) = 0.12584E-01 rms(broyden)= 0.12582E-01
rms(prec ) = 0.13983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
7.3509 5.3168 3.3582 1.7140 1.7140 2.5547 2.2136 2.2136 1.1815 1.2623
1.2623 1.2061 1.2061 1.0717 1.0717 1.0649 1.0649 0.7779 0.7779 0.9651
0.9651 0.9371 0.7442 0.7442 0.8441 0.7312 0.7312 0.7304 0.7304 0.4035
0.4892 0.4892 0.0299 0.4636 0.4636 0.4294 0.3488 0.0874 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78064.56902766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41439134
PAW double counting = 81705.77375235 -81308.94451403
entropy T*S EENTRO = 0.01304168
eigenvalues EBANDS = -5177.08957568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56648087 eV
energy without entropy = -845.57952256 energy(sigma->0) = -845.57082810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.4629062E-03 (-0.1672196E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6159687 magnetization
Broyden mixing:
rms(total) = 0.12510E-01 rms(broyden)= 0.12508E-01
rms(prec ) = 0.13820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
7.4226 6.8138 3.4700 2.5717 1.7110 1.7110 2.3480 1.1815 1.9551 1.2629
1.2629 1.1535 1.1535 0.8998 0.8998 1.0575 1.0575 0.4037 0.8731 0.8731
1.0639 1.0639 0.9570 0.9570 0.9433 0.7453 0.7453 0.8069 0.7378 0.7378
0.5408 0.5408 0.0299 0.4622 0.4622 0.4851 0.4312 0.3488 0.0874 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78065.68084915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41364688
PAW double counting = 81703.69797227 -81306.86806752
entropy T*S EENTRO = 0.01408316
eigenvalues EBANDS = -5175.97825472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56601797 eV
energy without entropy = -845.58010112 energy(sigma->0) = -845.57071235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4821
total energy-change (2. order) : 0.1598069E-02 (-0.1217876E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6165928 magnetization
Broyden mixing:
rms(total) = 0.20291E-01 rms(broyden)= 0.20243E-01
rms(prec ) = 0.22671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
8.3047 7.5515 3.5368 2.6387 1.7091 1.7091 2.4114 1.1815 1.8567 1.2640
1.2640 1.2545 1.2545 0.4037 0.8995 0.8995 1.0436 1.0436 1.0465 1.0465
0.8924 0.8924 0.9606 0.9606 0.9211 0.8108 0.7607 0.7607 0.7418 0.7418
0.5830 0.5830 0.0299 0.0874 0.4314 0.3488 0.4601 0.4601 0.4402 0.4402
0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78068.60233961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41220267
PAW double counting = 81698.58448457 -81301.75515380
entropy T*S EENTRO = 0.02015458
eigenvalues EBANDS = -5173.05921942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56441990 eV
energy without entropy = -845.58457447 energy(sigma->0) = -845.57113809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.2898794E-02 (-0.1672777E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6173467 magnetization
Broyden mixing:
rms(total) = 0.38239E-01 rms(broyden)= 0.38153E-01
rms(prec ) = 0.43157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
8.3560 7.5610 3.5436 2.6385 1.7090 1.7090 2.4216 1.1815 1.2641 1.2641
1.8155 1.2150 1.2150 0.9253 0.9253 1.0378 1.0378 0.4038 0.8876 0.8876
1.0440 1.0440 0.9729 0.9729 0.9379 0.8181 0.7544 0.7544 0.7419 0.7419
0.5677 0.5677 0.4926 0.4926 0.0299 0.4306 0.3488 0.0874 0.3146 0.3146
0.2327 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78071.07921605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41119388
PAW double counting = 81696.86987969 -81300.04075405
entropy T*S EENTRO = 0.02875065
eigenvalues EBANDS = -5170.58682634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56152110 eV
energy without entropy = -845.59027175 energy(sigma->0) = -845.57110465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) : 0.4593885E-03 (-0.1095336E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6171988 magnetization
Broyden mixing:
rms(total) = 0.37110E-01 rms(broyden)= 0.37106E-01
rms(prec ) = 0.42155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
8.6625 7.6317 3.5586 2.6117 2.4555 1.7085 1.7085 1.1815 1.7970 1.2642
1.2642 1.1457 1.1457 0.9572 0.9572 1.0470 1.0470 1.0527 1.0527 0.8949
0.8949 0.9643 0.9643 0.4038 0.9395 0.7718 0.7718 0.7498 0.7498 0.7570
0.5757 0.5757 0.5101 0.5101 0.0299 0.2358 0.2358 0.4302 0.0874 0.3488
0.3524 0.3524 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78071.19423578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41123077
PAW double counting = 81696.89336950 -81300.06449900
entropy T*S EENTRO = 0.02906159
eigenvalues EBANDS = -5170.47143991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56106172 eV
energy without entropy = -845.59012330 energy(sigma->0) = -845.57074891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.6005641E-03 (-0.1008874E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6172678 magnetization
Broyden mixing:
rms(total) = 0.38950E-01 rms(broyden)= 0.38949E-01
rms(prec ) = 0.44231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
7.6581 7.7007 3.5647 2.6700 2.4281 1.7097 1.7097 1.1815 1.7486 1.2656
1.2656 1.3025 1.3025 0.5751 0.9101 0.9101 0.9809 0.9809 1.0312 1.0312
1.0499 1.0499 0.4039 0.9122 0.9122 0.9238 0.8219 0.8219 0.7393 0.7009
0.7009 0.5532 0.5532 0.5664 0.5664 0.4221 0.4221 0.0299 0.0874 0.4300
0.3488 0.2208 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78071.50756098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41073016
PAW double counting = 81696.18566440 -81299.35698782
entropy T*S EENTRO = 0.02994934
eigenvalues EBANDS = -5170.15770736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56046115 eV
energy without entropy = -845.59041049 energy(sigma->0) = -845.57044426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1399073E-02 (-0.9552015E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6169812 magnetization
Broyden mixing:
rms(total) = 0.30886E-01 rms(broyden)= 0.30876E-01
rms(prec ) = 0.35151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
6.8583 7.5931 3.5336 2.0448 2.0448 1.5975 1.5975 2.4237 1.6138 1.6138
1.8362 1.5190 0.7677 0.7677 0.3918 0.9901 0.9901 1.0649 1.0649 1.0570
1.0570 0.0329 0.4834 0.4834 0.0566 0.5943 0.5943 0.6216 0.6216 0.7583
0.7583 0.8061 0.7308 0.1822 0.5999 0.4245 0.4245 0.4141 0.4141 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78070.35578032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41278045
PAW double counting = 81696.39334020 -81299.56528102
entropy T*S EENTRO = 0.02653263
eigenvalues EBANDS = -5171.30890327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56186022 eV
energy without entropy = -845.58839285 energy(sigma->0) = -845.57070443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.2491793E-02 (-0.9540000E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6161577 magnetization
Broyden mixing:
rms(total) = 0.13598E-01 rms(broyden)= 0.13376E-01
rms(prec ) = 0.14985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
7.6023 6.0373 3.5595 1.6756 1.6756 2.0582 2.0582 2.4293 1.7151 1.7151
1.8042 0.7725 0.7725 0.3850 1.0284 1.0284 1.1187 1.1187 0.9627 0.9627
1.0146 1.0146 0.7887 0.7887 0.9186 0.9186 0.0327 0.4872 0.4872 0.0635
0.5459 0.5459 0.1838 0.6725 0.6441 0.5515 0.5515 0.3710 0.3710 0.4348
0.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78067.49867951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41506008
PAW double counting = 81699.08497601 -81302.25782461
entropy T*S EENTRO = 0.01772589
eigenvalues EBANDS = -5174.16106099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56435202 eV
energy without entropy = -845.58207790 energy(sigma->0) = -845.57026065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.1360899E-02 (-0.1136942E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6157412 magnetization
Broyden mixing:
rms(total) = 0.11856E-01 rms(broyden)= 0.11798E-01
rms(prec ) = 0.12992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
7.6624 6.1452 3.6510 1.7198 1.7198 2.0486 2.0486 2.4698 1.7099 1.7099
1.7535 0.7613 0.7613 0.3877 1.0824 1.0824 1.2084 1.2084 0.9654 0.9654
1.0312 1.0312 0.9312 0.9312 0.0328 0.4854 0.4854 0.0637 0.7353 0.7353
0.1840 0.5423 0.5423 0.5800 0.5800 0.6730 0.6730 0.3835 0.3835 0.4426
0.4426 0.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78065.70315428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41582298
PAW double counting = 81698.41831875 -81301.59155576
entropy T*S EENTRO = 0.01459530
eigenvalues EBANDS = -5175.95519102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56571292 eV
energy without entropy = -845.58030822 energy(sigma->0) = -845.57057802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1801460E-03 (-0.4892573E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6159269 magnetization
Broyden mixing:
rms(total) = 0.10407E-01 rms(broyden)= 0.10404E-01
rms(prec ) = 0.11807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
7.6997 5.6616 3.7419 1.7437 1.7437 2.0491 2.0491 2.4960 1.7357 1.7357
1.7431 0.7902 0.7902 1.1476 1.1476 0.3838 1.2989 1.2989 0.9269 0.9269
1.0373 1.0373 0.0328 0.6655 0.6655 0.4851 0.4851 0.8963 0.0630 0.7126
0.7126 0.8241 0.5376 0.5376 0.1840 0.6513 0.6513 0.5619 0.5619 0.3838
0.3838 0.4400 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78065.80782410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41498187
PAW double counting = 81695.85843600 -81299.03195473
entropy T*S EENTRO = 0.01475860
eigenvalues EBANDS = -5175.84974182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56589306 eV
energy without entropy = -845.58065166 energy(sigma->0) = -845.57081259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.2860092E-03 (-0.4945191E-05)
number of electron 560.0000389 magnetization
augmentation part 41.6158325 magnetization
Broyden mixing:
rms(total) = 0.10200E-01 rms(broyden)= 0.10198E-01
rms(prec ) = 0.11546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
7.7495 4.7747 3.7952 2.0718 2.0718 2.4985 1.7671 1.7671 1.8446 1.8446
1.5894 1.5894 1.7287 0.7511 0.7511 1.4067 1.4067 0.3855 0.9575 0.9575
1.0468 1.0468 1.0194 0.0330 0.7501 0.7501 0.4938 0.4938 0.0657 0.6897
0.6897 0.8051 0.5363 0.5363 0.1832 0.6806 0.6806 0.5907 0.5907 0.3737
0.3737 0.4325 0.4325 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78065.18826817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41521232
PAW double counting = 81695.40089746 -81298.57480802
entropy T*S EENTRO = 0.01396098
eigenvalues EBANDS = -5176.46862476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56617907 eV
energy without entropy = -845.58014005 energy(sigma->0) = -845.57083273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) :-0.7253966E-03 (-0.4406142E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6156530 magnetization
Broyden mixing:
rms(total) = 0.11352E-01 rms(broyden)= 0.11349E-01
rms(prec ) = 0.12905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
13.3897 4.8195 2.6680 2.2845 2.2845 2.3633 1.6996 1.6996 1.6178 1.6178
1.4585 1.4585 1.1842 1.1842 0.3341 0.9001 0.9001 0.6848 0.6848 1.1279
1.1279 1.1011 0.0306 0.3839 0.3839 0.0466 0.7701 0.7248 0.5548 0.5548
0.6170 0.6170 0.1709 0.5864 0.3711 0.3711 0.4601 0.4601 0.3515 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78063.58285331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41551288
PAW double counting = 81695.08834721 -81298.26264001
entropy T*S EENTRO = 0.01262964
eigenvalues EBANDS = -5178.07335201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56690447 eV
energy without entropy = -845.57953411 energy(sigma->0) = -845.57111435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3203633E-04 (-0.2886785E-04)
number of electron 560.0000389 magnetization
augmentation part 41.6157843 magnetization
Broyden mixing:
rms(total) = 0.11292E-01 rms(broyden)= 0.11292E-01
rms(prec ) = 0.12952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
13.1168 4.8086 1.6272 1.6272 2.6660 2.2730 2.2730 2.3692 1.6885 1.6885
1.4495 1.4495 0.4343 1.0886 1.0886 0.6380 0.6380 0.8689 0.8689 1.1464
1.1464 1.0975 0.0194 0.0163 0.3264 0.3264 0.7492 0.7492 0.6241 0.6241
0.5509 0.5509 0.3406 0.3406 0.5549 0.4996 0.4996 0.2008 0.2008 0.3391
0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78063.69076766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41559985
PAW double counting = 81694.07994894 -81297.25457611
entropy T*S EENTRO = 0.01265456
eigenvalues EBANDS = -5177.96524721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56693650 eV
energy without entropy = -845.57959107 energy(sigma->0) = -845.57115469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1006061E-05 (-0.3503373E-06)
number of electron 560.0000389 magnetization
augmentation part 41.6157843 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.11828013
-Hartree energ DENC = -78063.69808260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41557940
PAW double counting = 81694.06779785 -81297.24242458
entropy T*S EENTRO = 0.01266031
eigenvalues EBANDS = -5177.95791900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56693751 eV
energy without entropy = -845.57959782 energy(sigma->0) = -845.57115761
--------------------------------------------------------------------------------------------------------
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 -90.1411 2 -90.2015 3 -89.9622 4 -89.9975 5 -89.8864
6 -90.1958 7 -90.2230 8 -90.0460 9 -90.1515 10 -89.7849
11 -89.9761 12 -90.2031 13 -90.1850 14 -90.0120 15 -90.2738
16 -90.1807 17 -90.8469 18 -90.0125 19 -90.1423 20 -90.1654
21 -90.1592 22 -90.0710 23 -90.0833 24 -90.3708 25 -89.9956
26 -90.3263 27 -90.1635 28 -90.9251 29 -90.5175 30 -90.2581
31 -90.5792 32 -75.5200 33 -76.1003 34 -76.0889 35 -75.8081
36 -76.5353 37 -75.9268 38 -76.0852 39 -75.5072 40 -76.0723
41 -76.0013 42 -76.0777 43 -75.5396 44 -76.0575 45 -76.1044
46 -76.0659 47 -76.4052 48 -75.5465 49 -75.8312 50 -76.0454
51 -75.7915 52 -76.5184 53 -76.0339 54 -76.0979 55 -75.9774
56 -76.0628 57 -76.0692 58 -76.0607 59 -76.1035 60 -75.9971
61 -75.9656 62 -76.2179 63 -75.5508 64 -76.2762 65 -76.0739
66 -76.6102 67 -76.5834 68 -76.2114 69 -76.0514 70 -76.2813
71 -76.0811 72 -76.0972 73 -76.0628 74 -76.2592 75 -76.1242
76 -76.4014 77 -76.1530 78 -76.0097 79 -75.5788 80 -75.8985
81 -76.0382 82 -76.2234 83 -76.5805 84 -76.0294 85 -76.0922
86 -76.6357 87 -76.0628 88 -76.2754 89 -76.0486 90 -76.1757
91 -76.0426 92 -75.5377 93 -76.0627 94 -76.5892 95 -75.6630
96 -76.0507 97 -76.0207 98 -76.0624 99 -75.6811 100 -75.1991
101 -76.1322 102 -39.0077 103 -40.7636 104 -39.0474 105 -40.7387
106 -39.0201 107 -40.8010 108 -39.0556 109 -40.8016 110 -40.0448
111 -40.1144 112 -40.2694 113 -39.9079 114 -39.7965 115 -39.5223
116 -39.3568 117 -39.9766
E-fermi : -1.7719 XC(G=0): -6.1419 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7278 2.00000
3 -21.5576 2.00000
4 -21.4749 2.00000
5 -21.4189 2.00000
6 -21.3966 2.00000
7 -21.3840 2.00000
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9 -21.3408 2.00000
10 -21.3274 2.00000
11 -21.3132 2.00000
12 -21.2270 2.00000
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14 -21.1232 2.00000
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21 -20.8238 2.00000
22 -20.7790 2.00000
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27 -20.3871 2.00000
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90 -9.6290 2.00000
91 -9.4604 2.00000
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95 -8.8683 2.00000
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97 -8.7875 2.00000
98 -8.7118 2.00000
99 -8.6459 2.00000
100 -8.6096 2.00000
101 -8.5888 2.00000
102 -8.5481 2.00000
103 -8.4229 2.00000
104 -8.2043 2.00000
105 -8.1692 2.00000
106 -8.1168 2.00000
107 -8.0997 2.00000
108 -8.0890 2.00000
109 -8.0580 2.00000
110 -8.0313 2.00000
111 -8.0084 2.00000
112 -7.9506 2.00000
113 -7.9360 2.00000
114 -7.8975 2.00000
115 -7.8920 2.00000
116 -7.8654 2.00000
117 -7.8351 2.00000
118 -7.7787 2.00000
119 -7.7579 2.00000
120 -7.7435 2.00000
121 -7.6662 2.00000
122 -7.6343 2.00000
123 -7.6298 2.00000
124 -7.5970 2.00000
125 -7.5833 2.00000
126 -7.5636 2.00000
127 -7.5410 2.00000
128 -7.4515 2.00000
129 -7.4472 2.00000
130 -7.4144 2.00000
131 -7.3996 2.00000
132 -7.3927 2.00000
133 -7.3562 2.00000
134 -7.2666 2.00000
135 -7.2260 2.00000
136 -7.1521 2.00000
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138 -6.8940 2.00000
139 -6.7995 2.00000
140 -6.6542 2.00000
141 -6.6080 2.00000
142 -6.1938 2.00000
143 -5.8747 2.00000
144 -5.8122 2.00000
145 -5.7329 2.00000
146 -5.6686 2.00000
147 -5.5760 2.00000
148 -5.5096 2.00000
149 -5.4633 2.00000
150 -5.4543 2.00000
151 -5.4398 2.00000
152 -5.4011 2.00000
153 -5.3762 2.00000
154 -5.3607 2.00000
155 -5.3258 2.00000
156 -5.3081 2.00000
157 -5.2852 2.00000
158 -5.2378 2.00000
159 -5.2091 2.00000
160 -5.2002 2.00000
161 -5.1877 2.00000
162 -5.1413 2.00000
163 -5.1127 2.00000
164 -5.1039 2.00000
165 -5.0873 2.00000
166 -5.0550 2.00000
167 -5.0248 2.00000
168 -4.9947 2.00000
169 -4.9578 2.00000
170 -4.9398 2.00000
171 -4.9188 2.00000
172 -4.8887 2.00000
173 -4.8753 2.00000
174 -4.8440 2.00000
175 -4.8183 2.00000
176 -4.8054 2.00000
177 -4.7881 2.00000
178 -4.7586 2.00000
179 -4.7358 2.00000
180 -4.7033 2.00000
181 -4.6713 2.00000
182 -4.6557 2.00000
183 -4.6242 2.00000
184 -4.6063 2.00000
185 -4.5917 2.00000
186 -4.5812 2.00000
187 -4.5566 2.00000
188 -4.5387 2.00000
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190 -4.4814 2.00000
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192 -4.4590 2.00000
193 -4.4242 2.00000
194 -4.3993 2.00000
195 -4.3966 2.00000
196 -4.3561 2.00000
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198 -4.3116 2.00000
199 -4.2658 2.00000
200 -4.2343 2.00000
201 -4.1926 2.00000
202 -4.1824 2.00000
203 -4.1741 2.00000
204 -4.1614 2.00000
205 -4.1511 2.00000
206 -4.1197 2.00000
207 -4.1029 2.00000
208 -4.0700 2.00000
209 -4.0586 2.00000
210 -4.0215 2.00000
211 -3.9947 2.00000
212 -3.9363 2.00000
213 -3.9268 2.00000
214 -3.9136 2.00000
215 -3.8809 2.00000
216 -3.8591 2.00000
217 -3.8498 2.00000
218 -3.8383 2.00000
219 -3.8238 2.00000
220 -3.7850 2.00000
221 -3.7538 2.00000
222 -3.7101 2.00000
223 -3.6856 2.00000
224 -3.6623 2.00000
225 -3.6282 2.00000
226 -3.6249 2.00000
227 -3.6003 2.00000
228 -3.5863 2.00000
229 -3.5645 2.00000
230 -3.5526 2.00000
231 -3.5173 2.00000
232 -3.4905 2.00000
233 -3.4817 2.00000
234 -3.4544 2.00000
235 -3.4430 2.00000
236 -3.4376 2.00000
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238 -3.3897 2.00000
239 -3.3619 2.00000
240 -3.3550 2.00000
241 -3.3268 2.00000
242 -3.3010 2.00000
243 -3.2602 2.00000
244 -3.2243 2.00000
245 -3.2206 2.00000
246 -3.2042 2.00000
247 -3.1820 2.00000
248 -3.1549 2.00000
249 -3.1341 2.00000
250 -3.1020 2.00000
251 -3.0902 2.00000
252 -3.0806 2.00000
253 -3.0588 2.00000
254 -3.0393 2.00000
255 -3.0326 2.00000
256 -3.0070 2.00000
257 -2.9840 2.00000
258 -2.9823 2.00000
259 -2.9612 2.00000
260 -2.9345 2.00000
261 -2.9060 2.00000
262 -2.8814 2.00000
263 -2.8721 2.00000
264 -2.8375 2.00000
265 -2.8075 2.00000
266 -2.7442 2.00000
267 -2.7209 2.00000
268 -2.7061 2.00000
269 -2.6621 2.00000
270 -2.6394 2.00000
271 -2.6290 2.00000
272 -2.6231 2.00000
273 -2.5677 2.00000
274 -2.5363 2.00000
275 -2.5183 2.00000
276 -2.4665 2.00001
277 -2.4595 2.00001
278 -2.3598 2.00026
279 -2.2507 2.00367
280 -1.9415 2.00266
281 2.6759 -0.00000
282 3.0560 -0.00000
283 3.4869 -0.00000
284 3.9015 0.00000
285 4.3129 0.00000
286 4.3348 0.00000
287 4.5220 0.00000
288 4.5831 0.00000
289 4.5986 0.00000
290 4.8139 0.00000
291 4.8789 0.00000
292 4.9969 0.00000
293 5.0428 0.00000
294 5.1669 0.00000
295 5.2528 0.00000
296 5.2923 0.00000
297 5.3834 0.00000
298 5.4028 0.00000
299 5.4651 0.00000
300 5.4776 0.00000
301 5.5991 0.00000
302 5.6456 0.00000
303 5.7727 0.00000
304 5.8105 0.00000
305 5.9086 0.00000
306 5.9803 0.00000
307 6.0332 0.00000
308 6.0770 0.00000
309 6.1359 0.00000
310 6.1907 0.00000
311 6.2068 0.00000
312 6.2254 0.00000
313 6.2786 0.00000
314 6.3623 0.00000
315 6.3866 0.00000
316 6.4021 0.00000
317 6.4370 0.00000
318 6.4749 0.00000
319 6.5239 0.00000
320 6.5277 0.00000
321 6.5779 0.00000
322 6.6141 0.00000
323 6.6230 0.00000
324 6.6383 0.00000
325 6.6742 0.00000
326 6.7069 0.00000
327 6.7637 0.00000
328 6.7741 0.00000
329 6.8366 0.00000
330 6.8493 0.00000
331 6.8784 0.00000
332 6.9012 0.00000
333 6.9466 0.00000
334 6.9878 0.00000
335 7.0060 0.00000
336 7.0403 0.00000
337 7.0787 0.00000
338 7.0857 0.00000
339 7.1284 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0659 2.00000
2 -21.6480 2.00000
3 -21.6093 2.00000
4 -21.5512 2.00000
5 -21.4872 2.00000
6 -21.4018 2.00000
7 -21.3329 2.00000
8 -21.3088 2.00000
9 -21.2995 2.00000
10 -21.2862 2.00000
11 -21.2407 2.00000
12 -21.2250 2.00000
13 -21.1934 2.00000
14 -21.1839 2.00000
15 -21.1363 2.00000
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20 -20.8139 2.00000
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22 -20.6486 2.00000
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24 -20.5424 2.00000
25 -20.4978 2.00000
26 -20.4691 2.00000
27 -20.4208 2.00000
28 -20.3675 2.00000
29 -20.3320 2.00000
30 -20.2791 2.00000
31 -20.2619 2.00000
32 -20.2277 2.00000
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34 -20.1547 2.00000
35 -20.1037 2.00000
36 -20.0536 2.00000
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38 -20.0129 2.00000
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--------------------------------------------------------------------------------------------------------
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
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26.779 37.373 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57532.22398 57571.33117-69061.62551 -40.57379 327.69785 -140.90739
Hartree 67655.57077 67359.79965-56941.35973 13.27064 319.20654 -54.70204
E(xc) -2609.39339 -2607.53886 -2608.96319 0.79005 -0.08534 -0.32857
Local ************************118111.78387 47.44377 -651.70962 156.64623
n-local -803.05863 -796.07000 -778.62268 -11.00825 -1.08300 -2.63619
augment 336.86005 331.12968 328.62983 0.02373 0.37998 2.81350
Kinetic 10550.98734 10459.17864 10416.36870 -1.56683 3.60058 41.79323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0903220 -32.9131515 -50.1915312 8.3793135 -1.9930017 2.6787725
in kB -15.1901280 -23.7054221 -36.1500306 6.0351304 -1.4354428 1.9293635
external PRESSURE = -25.0151936 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
-----------------------------------------------------------------------------------------------
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-.600E+02 -.361E+02 0.816E+02 0.751E+02 0.481E+02 -.945E+02 -.151E+02 -.119E+02 0.127E+02 0.685E-02 0.362E-03 -.105E-01
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.343E-02 -.306E-03 -.402E-01
-.108E+03 0.586E+02 -.646E+03 0.127E+03 -.663E+02 0.653E+03 -.188E+02 0.778E+01 -.762E+01 -.264E-01 -.159E-01 0.852E-01
0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.706E+03 0.155E+00 0.150E+02 0.367E+01 -.453E-03 0.752E-03 -.474E-01
0.454E+02 0.637E+02 -.178E+03 -.591E+02 -.773E+02 0.162E+03 0.130E+02 0.139E+02 0.173E+02 -.244E-01 0.101E-02 0.276E-01
0.121E+01 -.921E+02 0.655E+03 -.338E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.411E+01 -.616E-03 -.278E-03 -.455E-01
0.268E+02 0.173E+02 -.388E+03 -.367E+02 -.109E+02 0.400E+03 0.994E+01 -.632E+01 -.123E+02 0.145E-01 -.156E-01 0.463E-01
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.740E+01 -.146E+02 -.953E-02 0.804E-02 -.282E-01
0.618E+02 -.951E+02 -.640E+03 -.775E+02 0.894E+02 0.619E+03 0.153E+02 0.608E+01 0.216E+02 0.302E-01 -.654E-01 0.254E+00
-.232E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.569E+01 -.131E+02 0.112E+02 0.549E-02 0.494E-02 -.353E-01
0.470E+02 -.132E+03 -.838E+03 -.261E+02 0.121E+03 0.838E+03 -.204E+02 0.116E+02 0.113E+01 0.655E-01 -.221E-01 0.163E+00
0.514E+02 0.916E+02 -.916E+03 -.501E+02 -.939E+02 0.930E+03 -.208E+01 0.296E+01 -.135E+02 0.148E+00 0.107E+00 0.235E+00
0.101E+02 -.119E+02 -.501E+03 -.312E+02 0.366E+02 0.494E+03 0.210E+02 -.248E+02 0.650E+01 0.862E-01 0.204E-01 0.149E+00
-.794E+02 -.165E+03 -.945E+03 0.107E+03 0.158E+03 0.971E+03 -.274E+02 0.662E+01 -.263E+02 -.394E-01 -.772E-01 0.112E+00
-.105E+03 0.978E+01 -.924E+03 0.127E+03 0.210E+02 0.934E+03 -.221E+02 -.309E+02 -.103E+02 -.467E-01 0.271E-01 0.147E+00
0.888E+02 -.147E+03 -.684E+03 -.102E+03 0.169E+03 0.656E+03 0.131E+02 -.219E+02 0.281E+02 -.156E-01 0.659E-02 0.129E+00
-.994E+02 0.830E+02 -.911E+03 0.900E+02 -.115E+03 0.924E+03 0.971E+01 0.319E+02 -.122E+02 -.288E-02 0.294E-02 0.405E-03
0.125E+03 -.128E+03 -.852E+03 -.150E+03 0.145E+03 0.842E+03 0.264E+02 -.182E+02 0.126E+02 0.148E+00 -.956E-01 0.484E-01
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.125E-03 0.709E-03 -.806E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.208E-03 0.131E-03 -.850E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.128E-03 0.439E-03 -.824E-02
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.249E-03 -.699E-05 -.838E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.190E-03 0.556E-03 -.809E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.739E+01 0.311E-03 0.261E-03 -.899E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.264E-03 0.460E-03 -.823E-02
-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.285E-03 -.111E-03 -.877E-02
-.296E+02 0.389E+02 -.280E+02 0.350E+02 -.421E+02 0.234E+02 -.545E+01 0.319E+01 0.456E+01 0.170E-01 -.404E-02 0.101E-01
0.456E+02 0.542E+02 -.950E+02 -.514E+02 -.588E+02 0.916E+02 0.579E+01 0.465E+01 0.342E+01 -.982E-02 -.590E-02 0.159E-01
0.481E+02 -.749E+02 -.145E+03 -.530E+02 0.814E+02 0.145E+03 0.501E+01 -.653E+01 0.547E+00 -.514E-02 -.436E-02 0.158E-01
-.250E+02 0.746E+02 -.161E+03 0.273E+02 -.823E+02 0.161E+03 -.228E+01 0.775E+01 -.359E+00 -.489E-02 0.277E-02 0.244E-01
0.273E+02 -.403E+01 -.197E+03 -.316E+02 0.151E+01 0.203E+03 0.420E+01 0.255E+01 -.653E+01 -.535E-02 -.849E-03 0.222E-01
-.820E+02 -.416E+02 -.158E+03 0.884E+02 0.458E+02 0.159E+03 -.678E+01 -.415E+01 -.118E+01 -.671E-01 -.413E-01 -.532E-02
-.846E+01 -.419E+01 -.179E+03 0.941E+01 0.382E+01 0.181E+03 -.180E+01 0.684E+00 -.552E+01 0.229E-01 -.146E-01 -.165E-01
0.426E+02 -.681E+02 -.194E+03 -.437E+02 0.704E+02 0.198E+03 0.161E+01 -.342E+01 -.569E+01 0.110E-01 -.717E-02 0.221E-01
-----------------------------------------------------------------------------------------------
-.888E+02 -.842E+02 0.454E+02 0.313E-12 -.412E-12 -.512E-12 0.885E+02 0.843E+02 -.472E+02 0.326E+00 -.161E+00 0.184E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.005423 0.086904 0.203823
3.59852 1.21201 7.19910 -0.064491 -0.054797 0.061691
2.95609 0.86468 14.26964 0.076550 0.045159 -0.052885
0.93550 3.87752 3.50982 -0.002721 -0.038193 0.095068
0.86725 3.72603 10.84013 -0.051213 0.410499 -0.359694
3.38170 3.61775 5.35951 -0.003912 0.014839 0.040503
3.33501 3.40479 12.58907 0.114741 0.285679 0.472603
1.21249 6.15458 8.95201 -0.096316 -0.191457 0.314204
3.65594 6.08705 7.18763 -0.012338 0.011271 0.164580
3.13369 5.82795 14.45888 -0.568571 -0.379698 -1.479941
1.06302 8.73520 3.43736 0.001641 -0.000027 0.089367
0.81718 8.54004 10.86348 0.278507 -0.138876 0.037233
3.46113 8.49872 5.35635 -0.011617 -0.034769 0.039846
3.33006 8.18522 12.62780 0.024723 -0.122378 0.056669
6.04509 1.69179 9.06343 0.023237 -0.034869 -0.075615
8.42924 0.96791 7.22369 0.069655 -0.019628 0.026391
7.92640 1.18818 14.44854 -0.133118 -0.011920 0.047187
5.77098 3.59982 3.48316 0.047652 -0.014620 0.119209
5.80366 4.14238 10.80307 -0.267230 0.811239 -0.127972
8.20936 3.39079 5.37960 0.030091 0.029895 0.041198
8.12501 3.44331 12.56116 -0.010748 0.014152 0.010806
6.11699 6.61877 9.02632 -0.066787 -0.050949 0.238588
8.49158 5.89577 7.15046 0.045481 0.035956 0.139399
7.94537 6.39298 15.27751 -0.888148 -0.261411 0.108323
5.84218 8.47711 3.46119 0.040639 0.004033 0.126031
5.70641 9.01642 10.85556 0.384303 -0.667630 0.679430
8.30775 8.28976 5.30811 0.000310 0.008734 0.022535
8.15729 8.34306 12.76830 -0.065926 0.005565 0.032113
9.39752 3.77958 15.24474 0.014652 -0.016088 0.004295
5.29876 2.11534 15.26857 -0.064391 0.881356 0.455551
5.71895 4.96273 16.83986 1.371604 -0.951118 -0.796848
0.65333 0.17188 2.42458 -0.010884 -0.005024 -0.026487
0.74994 0.30361 10.27605 -0.116338 0.034043 -0.127047
2.89341 2.36961 6.29161 -0.001146 0.040012 -0.026081
2.96615 1.82982 12.94522 -0.027569 0.113436 0.024385
1.46045 2.64167 2.52413 0.010526 0.025922 -0.035635
1.47769 2.71859 9.72552 -0.024713 -0.168993 -0.139208
4.03057 4.79419 6.27937 0.018179 -0.104399 -0.065854
3.47201 4.31339 13.97352 -0.046282 -0.201521 -0.198384
4.48867 3.03385 4.31613 0.051426 -0.018722 -0.052189
4.32554 3.67707 11.26406 -0.485622 -0.650955 1.347856
2.12600 4.26732 4.55778 -0.065040 0.023401 -0.042234
1.89384 3.96171 12.04388 -0.027210 0.017913 -0.011711
2.56083 0.70821 8.35057 0.052794 -0.005534 -0.075063
1.47272 0.71224 14.92786 -0.044393 -0.006688 0.022895
0.09234 1.43359 7.87808 -0.056413 0.020601 -0.089236
8.73364 2.24986 15.41473 0.033890 0.030113 0.035978
0.45069 5.09392 2.57366 -0.007476 0.005424 -0.020797
0.64666 5.15975 10.10701 -0.228949 0.155570 -0.445080
2.96019 7.25541 6.28748 -0.018527 0.078163 -0.068635
3.66544 6.69707 13.17436 0.019126 0.358160 -0.019749
1.57142 7.45479 2.50207 0.007643 -0.019795 -0.031986
1.35941 7.60751 9.65855 -0.024993 0.084258 -0.025458
4.06550 9.69238 6.28906 0.020648 -0.061137 -0.040546
3.64242 9.19535 13.86374 -0.035143 -0.046691 -0.031938
4.59993 7.91068 4.35144 0.043123 0.002470 -0.036817
4.24174 8.50351 11.33393 0.334902 0.122513 -0.354364
2.23129 9.13437 4.50555 -0.050461 0.023886 -0.036676
1.78247 8.43955 12.17388 0.009950 -0.025350 0.002781
2.65578 5.64968 8.40041 0.073360 0.022682 -0.119276
0.23574 6.28246 7.66394 -0.034443 0.056590 -0.123841
9.05105 5.27808 15.88861 -0.167829 0.066084 0.022041
5.39286 9.64919 2.45196 0.007702 -0.009636 -0.036969
5.56414 0.80571 10.34677 0.086972 -0.030735 0.176935
7.92117 1.92295 6.01240 -0.028837 0.053162 -0.021182
7.62753 1.95009 13.02348 0.016712 0.033718 -0.020067
6.29447 2.33133 2.54012 -0.011488 0.009150 -0.032671
6.37552 3.18754 9.61375 0.073057 -0.093787 0.105547
8.52188 4.35878 6.64657 -0.008781 -0.118198 -0.095397
8.94559 4.18194 13.72864 0.009369 0.015722 0.044696
9.45771 3.23266 4.35854 0.085633 -0.022307 -0.061248
9.17844 3.20512 11.41567 1.194961 -0.305122 -1.845293
6.93539 3.97313 4.56129 -0.077223 0.018740 -0.049243
6.83920 4.25371 12.05268 0.001127 0.016128 -0.003290
7.34988 0.97375 8.43341 -0.056124 0.016520 0.011638
6.50872 0.94189 15.25569 -0.150408 0.260123 0.061547
4.90850 1.83569 7.92020 0.031072 0.005399 0.013802
3.83457 1.44263 15.52597 0.189932 0.026138 0.030523
5.35614 4.78866 2.48025 -0.008395 0.016489 -0.061401
5.68422 5.66589 10.26642 -0.176209 0.085538 -0.390828
8.00619 6.80270 5.89388 -0.031976 0.064483 -0.058546
8.08719 7.00237 13.72605 -0.012138 -0.128429 0.206785
6.33458 7.19421 2.52223 0.008259 -0.000778 -0.035373
6.27448 8.11851 9.63065 -0.006198 0.079929 -0.138009
8.62408 9.22829 6.60010 0.009691 -0.059099 -0.045789
8.63273 9.53411 13.90381 0.007017 0.018392 0.002599
9.55504 8.15649 4.28762 0.090851 -0.020480 -0.047537
9.08290 8.09782 11.38952 -0.697523 0.291037 1.670226
7.03777 8.88650 4.49301 -0.091835 0.047166 -0.066979
6.71684 8.84550 12.16366 0.003054 0.015993 0.004646
7.51958 6.08489 8.43223 0.010160 -0.017939 -0.074107
6.48379 5.60980 15.41208 -0.328505 0.381153 1.268764
5.02470 6.66391 7.83341 -0.035980 0.014633 -0.113403
3.88085 6.02789 15.87586 0.479844 0.630756 1.901405
5.46930 3.34171 16.32783 -0.647394 0.782988 0.103614
5.28884 2.65650 13.70171 -0.020746 -0.080681 0.069870
8.09282 7.60852 16.37778 0.019215 -0.005355 -0.010149
1.18152 3.56295 15.75868 -0.049413 -0.044492 -0.010512
1.58718 6.31142 14.62426 -0.153286 0.081238 0.135494
6.96339 4.51268 17.87787 0.348846 0.406554 0.274530
4.74817 5.83419 17.98500 1.553720 -1.089578 2.405108
0.96103 1.11568 2.52083 0.001909 -0.017836 -0.002410
1.90207 2.92574 1.70741 0.006413 -0.016072 0.014104
0.89076 5.98822 2.57460 0.006888 0.001689 0.004387
2.00258 7.70348 1.66802 -0.001526 -0.009369 0.030957
5.72800 0.84158 2.53904 0.005163 -0.013321 -0.017258
6.67070 2.59686 1.68494 0.004336 -0.011563 0.016402
5.73064 5.71084 2.54542 0.014529 0.012906 0.004302
6.72419 7.44694 1.66909 0.009788 -0.015271 0.025796
5.98835 2.24003 13.14885 -0.073386 -0.001163 0.032039
0.79480 0.15714 14.49727 -0.069691 -0.032290 -0.026724
7.49011 8.36732 16.28527 0.052211 -0.049154 -0.015326
1.43721 2.61578 15.78867 -0.004577 0.062926 -0.019453
1.10843 5.99279 15.41250 -0.139070 0.032376 -0.000436
7.77536 5.04377 18.00770 -0.489593 -0.042496 -0.199688
5.10204 5.69286 18.98596 -0.827897 0.299358 -3.296201
3.60608 6.55734 16.71357 0.456798 -1.168533 -1.765558
-----------------------------------------------------------------------------------
total drift: -0.007834 -0.021054 0.084007
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.5669375094 eV
energy without entropy= -845.5795978160 energy(sigma->0) = -845.57115761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.602 0.911 0.458 1.972
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.993 0.510 2.132
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.991 0.520 2.136
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.918 0.442 1.975
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.622 0.951 0.470 2.043
30 0.620 0.952 0.474 2.046
31 0.592 0.824 0.368 1.784
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.987 0.006 4.227
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.236 3.007 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.985 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.949 0.006 4.197
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.946 0.007 4.194
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.243 2.922 0.006 4.170
93 1.231 3.007 0.005 4.242
94 1.234 2.973 0.008 4.215
95 1.226 2.963 0.004 4.193
96 1.246 2.977 0.010 4.234
97 1.244 2.952 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.245 2.963 0.011 4.219
100 1.242 2.941 0.010 4.192
101 1.254 2.867 0.008 4.129
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.130 0.003 0.000 0.133
117 0.131 0.005 0.000 0.136
--------------------------------------------------
tot 108.05 238.92 15.96 362.93
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1125.646
User time (sec): 858.456
System time (sec): 267.190
Elapsed time (sec): 1126.492
Maximum memory used (kb): 957456.
Average memory used (kb): N/A
Minor page faults: 392969
Major page faults: 0
Voluntary context switches: 35221