iterations/neb0_image07_iter30_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 05:30:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 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 1.61 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 0.343 0.350 0.538- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.597 0.616- 39 1.62 99 1.64 94 1.64 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 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.812 0.122 0.617- 66 1.65 47 1.65 76 1.65 86 1.67
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 68 1.63 74 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 1.61 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 0.810 0.656 0.653- 92 1.62 97 1.63 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 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.224 0.653- 95 1.61 78 1.62 96 1.65 76 1.69
31 0.592 0.506 0.718- 95 1.65 92 1.66 100 1.68 101 1.70
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 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.357 0.441 0.596- 10 1.62 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.61 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 1.64
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 0.377 0.689 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- 14 1.62 3 1.62
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 0.865 0.520- 14 1.63 12 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 0.924 0.541 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 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.61 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.103 0.652- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 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 0.829 0.717 0.587- 28 1.66 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 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
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 0.661 0.583 0.662- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.404 0.614 0.676- 117 0.96 10 1.64
95 0.550 0.351 0.696- 30 1.61 31 1.65
96 0.542 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.162 0.648 0.625- 114 0.98 10 1.64
100 0.714 0.466 0.766- 115 0.97 31 1.68
101 0.491 0.590 0.766- 116 0.97 31 1.70
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 0.613 0.229 0.561- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.112 0.615 0.659- 99 0.98
115 0.794 0.524 0.768- 100 0.97
116 0.521 0.588 0.806- 101 0.97
117 0.373 0.661 0.710- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.304282680 0.089361630 0.609281260
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343288980 0.350020920 0.537624810
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320028640 0.596916010 0.616077560
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341736720 0.841320220 0.538791680
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811627710 0.122356550 0.617126960
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834299560 0.353491460 0.536175650
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809749760 0.655699010 0.652850180
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836781030 0.855320850 0.545360290
0.964303290 0.388080220 0.650823370
0.542164280 0.223984020 0.652597570
0.591777790 0.506178870 0.718215130
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303764660 0.189330690 0.552882570
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356574550 0.441469480 0.596352790
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194762150 0.407147350 0.514233070
0.262802610 0.072679470 0.356440280
0.151199090 0.072633890 0.637145340
0.009476160 0.147120430 0.336272340
0.896180410 0.231015020 0.658204430
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377198630 0.689386570 0.562429590
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373583260 0.943837470 0.591669040
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182912850 0.865307570 0.519590360
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923733890 0.541017100 0.678344540
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782916170 0.200503960 0.555964330
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918156790 0.429237320 0.586035870
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702060440 0.436867780 0.514564530
0.754273190 0.099930330 0.359976310
0.665545590 0.102790530 0.651896320
0.503729170 0.188385610 0.338070050
0.395372950 0.149201290 0.662790820
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828905080 0.717130540 0.586822370
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885398160 0.978631000 0.593625750
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689403590 0.907770190 0.519314300
0.771688900 0.624455430 0.359925960
0.661383510 0.583244040 0.662020830
0.515654500 0.683876040 0.334365410
0.403994440 0.614387070 0.676248140
0.550468200 0.350579850 0.696434280
0.542081850 0.272570900 0.585031250
0.830109940 0.779978540 0.698841060
0.120947300 0.365967000 0.672682710
0.161538530 0.648362770 0.624921070
0.713737100 0.466189430 0.765796490
0.490893070 0.590298280 0.765875030
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
0.613484500 0.229333070 0.561435630
0.081107510 0.015700990 0.618809210
0.769100350 0.858031880 0.695142190
0.147735700 0.268961750 0.673997750
0.112290550 0.615124380 0.658531510
0.794243190 0.524059800 0.768072350
0.520772400 0.587560910 0.805524130
0.373169590 0.660818740 0.710123930
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
0.30428268 0.08936163 0.60928126
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34328898 0.35002092 0.53762481
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32002864 0.59691601 0.61607756
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34173672 0.84132022 0.53879168
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81162771 0.12235655 0.61712696
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83429956 0.35349146 0.53617565
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80974976 0.65569901 0.65285018
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83678103 0.85532085 0.54536029
0.96430329 0.38808022 0.65082337
0.54216428 0.22398402 0.65259757
0.59177779 0.50617887 0.71821513
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30376466 0.18933069 0.55288257
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35657455 0.44146948 0.59635279
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19476215 0.40714735 0.51423307
0.26280261 0.07267947 0.35644028
0.15119909 0.07263389 0.63714534
0.00947616 0.14712043 0.33627234
0.89618041 0.23101502 0.65820443
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37719863 0.68938657 0.56242959
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37358326 0.94383747 0.59166904
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18291285 0.86530757 0.51959036
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92373389 0.54101710 0.67834454
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78291617 0.20050396 0.55596433
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91815679 0.42923732 0.58603587
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70206044 0.43686778 0.51456453
0.75427319 0.09993033 0.35997631
0.66554559 0.10279053 0.65189632
0.50372917 0.18838561 0.33807005
0.39537295 0.14920129 0.66279082
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82890508 0.71713054 0.58682237
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88539816 0.97863100 0.59362575
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68940359 0.90777019 0.51931430
0.77168890 0.62445543 0.35992596
0.66138351 0.58324404 0.66202083
0.51565450 0.68387604 0.33436541
0.40399444 0.61438707 0.67624814
0.55046820 0.35057985 0.69643428
0.54208185 0.27257090 0.58503125
0.83010994 0.77997854 0.69884106
0.12094730 0.36596700 0.67268271
0.16153853 0.64836277 0.62492107
0.71373710 0.46618943 0.76579649
0.49089307 0.59029828 0.76587503
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
0.61348450 0.22933307 0.56143563
0.08110751 0.01570099 0.61880921
0.76910035 0.85803188 0.69514219
0.14773570 0.26896175 0.67399775
0.11229055 0.61512438 0.65853151
0.79424319 0.52405980 0.76807235
0.52077240 0.58756091 0.80552413
0.37316959 0.66081874 0.71012393
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96502780 0.87076832 14.27404639
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34511767 3.41071585 12.59530201
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11846148 5.81654061 14.43326793
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32999196 8.19809345 12.62263907
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90876013 1.19228138 14.45785294
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12968189 3.44453390 12.56135155
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.89046078 6.38934098 15.29476510
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15386213 8.33452007 12.77652636
9.39647983 3.78157785 15.24728165
5.28302224 2.18257197 15.28884704
5.76647215 4.93236889 16.82611424
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95998005 1.84489883 12.95275593
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47457652 4.30181988 13.97116233
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89782471 3.96737407 12.04728781
2.56083273 0.70821201 8.35056882
1.47333232 0.70776787 14.92683714
0.09233874 1.43358855 7.87808077
8.73266869 2.25108428 15.42020276
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67554415 6.71760334 13.17642046
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64031483 9.19705434 13.86143294
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78236134 8.43183386 12.17279669
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00115862 5.27184375 15.89203881
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62898569 1.95377475 13.02495441
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94681357 4.18262580 13.72946083
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84110159 4.25697945 12.05505315
7.34987933 0.97375311 8.43340980
6.48528920 1.00162382 15.27241838
4.90849823 1.83568967 7.92019695
3.85264054 1.45386511 15.52765124
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07711635 6.98794946 13.74788670
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.62760300 9.53609363 13.90727411
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71776919 8.84560322 12.16632924
7.51958358 6.08489354 8.43223021
6.44473256 5.68331656 15.50961216
5.02470246 6.66390697 7.83340583
3.93665110 5.98678421 15.84292502
5.36393829 3.41616224 16.31583945
5.28221901 2.65601807 13.70592492
8.08885689 7.60036049 16.37222472
1.17854919 3.56609956 15.75939527
1.57408313 6.31785431 14.64045085
6.95488270 4.54269899 17.94083511
4.78341916 5.75205534 17.94267512
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
5.97798928 2.23469482 13.15313428
0.79033753 0.15299547 14.49726415
7.49435992 8.36093721 16.28556878
1.43958394 2.62084936 15.79020361
1.09419505 5.99396880 15.42786549
7.73935980 5.10660639 17.99415323
5.07457291 5.72538153 18.87156155
3.63628390 6.43922926 16.63655619
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
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) : 0.4236152E+04 (-0.2386078E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -76148.12898067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93227829
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01393628
eigenvalues EBANDS = -1927.21723358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.15173467 eV
energy without entropy = 4236.16567095 energy(sigma->0) = 4236.15638010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661553E+04 (-0.4564159E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -76148.12898067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93227829
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01414254
eigenvalues EBANDS = -6588.79878044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.40173337 eV
energy without entropy = -425.41587591 energy(sigma->0) = -425.40644755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5170509E+03 (-0.5147849E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -76148.12898067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93227829
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02083657
eigenvalues EBANDS = -7105.85633526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45259415 eV
energy without entropy = -942.47343073 energy(sigma->0) = -942.45953968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241738E+02 (-0.1237075E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -76148.12898067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93227829
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02147173
eigenvalues EBANDS = -7118.27435175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.86997549 eV
energy without entropy = -954.89144722 energy(sigma->0) = -954.87713274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4032819E+00 (-0.4027563E+00)
number of electron 560.0000418 magnetization
augmentation part 51.9007479 magnetization
Broyden mixing:
rms(total) = 0.81119E+01 rms(broyden)= 0.81062E+01
rms(prec ) = 0.84243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -76148.12898067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93227829
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02116037
eigenvalues EBANDS = -7118.67732228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27325738 eV
energy without entropy = -955.29441775 energy(sigma->0) = -955.28031084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081061E+03 (-0.4709013E+02)
number of electron 560.0000355 magnetization
augmentation part 42.2573862 magnetization
Broyden mixing:
rms(total) = 0.37535E+01 rms(broyden)= 0.37512E+01
rms(prec ) = 0.37866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -77465.95404195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76487878
PAW double counting = 45825.58835934 -45428.94896415
entropy T*S EENTRO = 0.01192836
eigenvalues EBANDS = -5752.86622587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16720400 eV
energy without entropy = -847.17913236 energy(sigma->0) = -847.17118012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4716274E+00 (-0.1456497E+01)
number of electron 560.0000353 magnetization
augmentation part 41.5712723 magnetization
Broyden mixing:
rms(total) = 0.14582E+01 rms(broyden)= 0.14580E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.2761 1.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -77682.72589098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85745851
PAW double counting = 65351.73804064 -64954.77846172
entropy T*S EENTRO = 0.01162075
eigenvalues EBANDS = -5547.03520531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69557662 eV
energy without entropy = -846.70719736 energy(sigma->0) = -846.69945020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3604870E+00 (-0.9503409E-01)
number of electron 560.0000354 magnetization
augmentation part 41.7853200 magnetization
Broyden mixing:
rms(total) = 0.59726E+00 rms(broyden)= 0.59725E+00
rms(prec ) = 0.61540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
1.0855 1.0855 2.5091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -77788.36844099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.78147267
PAW double counting = 75252.12369503 -74855.21005693
entropy T*S EENTRO = 0.01173260
eigenvalues EBANDS = -5444.91035348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33508960 eV
energy without entropy = -846.34682220 energy(sigma->0) = -846.33900046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7551002E-01 (-0.4286235E-01)
number of electron 560.0000353 magnetization
augmentation part 41.7111112 magnetization
Broyden mixing:
rms(total) = 0.87051E-01 rms(broyden)= 0.87007E-01
rms(prec ) = 0.10022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.5167 1.0375 1.0375 1.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -77925.50658686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73571848
PAW double counting = 83134.76515158 -82738.41937110
entropy T*S EENTRO = 0.01188415
eigenvalues EBANDS = -5313.08323732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25957958 eV
energy without entropy = -846.27146372 energy(sigma->0) = -846.26354096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6031175E-02 (-0.6819676E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6682814 magnetization
Broyden mixing:
rms(total) = 0.57148E-01 rms(broyden)= 0.57119E-01
rms(prec ) = 0.68458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.5562 1.7028 1.0279 1.0279 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -77953.83932963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28140136
PAW double counting = 82640.65204611 -82244.26662514
entropy T*S EENTRO = 0.01193703
eigenvalues EBANDS = -5285.32983962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25354840 eV
energy without entropy = -846.26548543 energy(sigma->0) = -846.25752741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7104562E-02 (-0.6794732E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6813133 magnetization
Broyden mixing:
rms(total) = 0.31230E-01 rms(broyden)= 0.31226E-01
rms(prec ) = 0.43616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.4816 2.3332 1.0237 1.0237 1.0319 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -77969.61762988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41837206
PAW double counting = 82424.58188763 -82028.10610336
entropy T*S EENTRO = 0.01216970
eigenvalues EBANDS = -5269.77200148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24644384 eV
energy without entropy = -846.25861354 energy(sigma->0) = -846.25050041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6581128E-02 (-0.7641395E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6825290 magnetization
Broyden mixing:
rms(total) = 0.12729E-01 rms(broyden)= 0.12715E-01
rms(prec ) = 0.24335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
2.9729 2.5083 1.1623 1.1623 0.9153 0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -77993.30192708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57245096
PAW double counting = 82100.88045957 -81704.33193018
entropy T*S EENTRO = 0.01305851
eigenvalues EBANDS = -5246.30883598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23986271 eV
energy without entropy = -846.25292122 energy(sigma->0) = -846.24421555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.5583159E-03 (-0.5827708E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6881617 magnetization
Broyden mixing:
rms(total) = 0.15132E-01 rms(broyden)= 0.15120E-01
rms(prec ) = 0.20509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
3.1511 2.5367 1.1599 1.1599 1.1692 1.1692 0.9084 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78012.11253644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66271517
PAW double counting = 82025.40217961 -81628.80566646
entropy T*S EENTRO = 0.01474804
eigenvalues EBANDS = -5227.63760580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23930440 eV
energy without entropy = -846.25405243 energy(sigma->0) = -846.24422041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2713825E-02 (-0.4015473E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6854553 magnetization
Broyden mixing:
rms(total) = 0.12229E-01 rms(broyden)= 0.12191E-01
rms(prec ) = 0.16307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
3.1653 2.5273 1.3901 1.0689 1.0689 1.0941 0.9217 0.6616 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78024.06727163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70259963
PAW double counting = 82079.55139378 -81682.95889693
entropy T*S EENTRO = 0.01794957
eigenvalues EBANDS = -5215.72465413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24201822 eV
energy without entropy = -846.25996779 energy(sigma->0) = -846.24800141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.8528946E-03 (-0.1709711E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6862961 magnetization
Broyden mixing:
rms(total) = 0.17126E-01 rms(broyden)= 0.17058E-01
rms(prec ) = 0.21853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
3.2223 2.4842 1.7657 1.0969 1.0969 1.0645 0.9129 0.9857 0.9857 0.5850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78029.09723387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71164040
PAW double counting = 82118.70289951 -81722.11235371
entropy T*S EENTRO = 0.02260687
eigenvalues EBANDS = -5210.70729180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24287111 eV
energy without entropy = -846.26547798 energy(sigma->0) = -846.25040674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.1450368E-02 (-0.7419265E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6857965 magnetization
Broyden mixing:
rms(total) = 0.12409E-01 rms(broyden)= 0.12399E-01
rms(prec ) = 0.16038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
3.6789 2.4058 2.4058 1.2557 1.2557 1.0156 1.0156 0.9069 1.0488 0.7976
0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78030.91808502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71642528
PAW double counting = 82150.47810390 -81753.88759737
entropy T*S EENTRO = 0.01993665
eigenvalues EBANDS = -5208.88996641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24432148 eV
energy without entropy = -846.26425813 energy(sigma->0) = -846.25096703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2858121E-02 (-0.1293366E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6849790 magnetization
Broyden mixing:
rms(total) = 0.11261E-01 rms(broyden)= 0.11247E-01
rms(prec ) = 0.13579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
5.0448 2.7075 2.5277 0.9446 1.1069 1.1069 1.0745 1.0745 0.8696 0.8696
0.8379 0.8379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78036.57128196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73255117
PAW double counting = 82180.19541348 -81783.60406457
entropy T*S EENTRO = 0.01833984
eigenvalues EBANDS = -5203.25499906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24717960 eV
energy without entropy = -846.26551945 energy(sigma->0) = -846.25329289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.2310933E-02 (-0.9415231E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6826036 magnetization
Broyden mixing:
rms(total) = 0.79278E-02 rms(broyden)= 0.78900E-02
rms(prec ) = 0.92189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
5.2119 2.6896 2.5402 1.0026 1.2451 1.2451 1.0344 1.0344 1.0473 1.0473
0.9298 0.9298 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78039.51622417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74009625
PAW double counting = 82192.50493472 -81795.91716416
entropy T*S EENTRO = 0.01564915
eigenvalues EBANDS = -5200.31364382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24949054 eV
energy without entropy = -846.26513969 energy(sigma->0) = -846.25470692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.1428102E-02 (-0.6891191E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6833266 magnetization
Broyden mixing:
rms(total) = 0.80181E-02 rms(broyden)= 0.80001E-02
rms(prec ) = 0.90127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
5.1866 2.6724 2.5527 1.0102 1.2922 1.2922 1.0250 1.0250 1.0402 1.0402
0.9400 0.9400 0.5899 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78039.18532999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73397288
PAW double counting = 82180.54893421 -81783.96079287
entropy T*S EENTRO = 0.01384037
eigenvalues EBANDS = -5200.63840473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25091864 eV
energy without entropy = -846.26475901 energy(sigma->0) = -846.25553210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.6711944E-03 (-0.4243688E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6834408 magnetization
Broyden mixing:
rms(total) = 0.89909E-02 rms(broyden)= 0.89874E-02
rms(prec ) = 0.10004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
5.1660 2.6659 2.5473 1.0199 1.2815 1.2815 1.0262 1.0262 1.0354 1.0354
0.9433 0.9433 0.6112 0.4059 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.62633625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73274089
PAW double counting = 82177.11402484 -81780.52665273
entropy T*S EENTRO = 0.01311514
eigenvalues EBANDS = -5201.19534322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25158983 eV
energy without entropy = -846.26470498 energy(sigma->0) = -846.25596155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1261287E-03 (-0.9054554E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6834427 magnetization
Broyden mixing:
rms(total) = 0.92747E-02 rms(broyden)= 0.92743E-02
rms(prec ) = 0.10295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
5.1853 2.6815 2.5312 1.0340 1.2147 1.2147 1.0036 1.0036 1.0451 1.0451
0.9292 0.9292 0.7549 0.7549 0.6140 0.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.41827296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73224382
PAW double counting = 82175.81343417 -81779.22575437
entropy T*S EENTRO = 0.01294241
eigenvalues EBANDS = -5201.40317053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25171596 eV
energy without entropy = -846.26465838 energy(sigma->0) = -846.25603010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.3518958E-04 (-0.1094208E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6834477 magnetization
Broyden mixing:
rms(total) = 0.94444E-02 rms(broyden)= 0.94443E-02
rms(prec ) = 0.10483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
5.2037 2.6829 2.5320 1.0159 1.2293 1.2293 1.0140 1.0140 1.0456 1.0456
0.9284 0.9284 0.6646 0.6646 0.6083 0.4490 0.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.30091124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73214779
PAW double counting = 82175.66472396 -81779.07690813
entropy T*S EENTRO = 0.01285839
eigenvalues EBANDS = -5201.52052342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25175115 eV
energy without entropy = -846.26460954 energy(sigma->0) = -846.25603728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2139899E-03 (-0.9188836E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6834922 magnetization
Broyden mixing:
rms(total) = 0.98239E-02 rms(broyden)= 0.98230E-02
rms(prec ) = 0.10796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
5.1478 2.6774 2.5408 1.0558 1.4025 1.4025 1.2412 1.2412 1.0092 1.0092
1.0455 1.0455 0.9277 0.9277 0.5789 0.5789 0.5771 0.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78039.27956011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73325320
PAW double counting = 82176.28155082 -81779.69444798
entropy T*S EENTRO = 0.01361504
eigenvalues EBANDS = -5200.54280964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25153716 eV
energy without entropy = -846.26515220 energy(sigma->0) = -846.25607551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.5614017E-03 (-0.1925619E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6833069 magnetization
Broyden mixing:
rms(total) = 0.10094E-01 rms(broyden)= 0.10093E-01
rms(prec ) = 0.11144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
5.5403 2.4400 2.4400 2.7419 2.5111 1.0641 1.4224 1.4224 1.0400 1.0400
1.0417 1.0417 0.9421 0.9421 0.8087 0.8087 0.6771 0.6111 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.97013172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73169092
PAW double counting = 82175.51406106 -81778.92675529
entropy T*S EENTRO = 0.01253912
eigenvalues EBANDS = -5201.85036415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25209856 eV
energy without entropy = -846.26463769 energy(sigma->0) = -846.25627827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) :-0.9416347E-03 (-0.9051084E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6830287 magnetization
Broyden mixing:
rms(total) = 0.15030E-01 rms(broyden)= 0.15028E-01
rms(prec ) = 0.16414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
5.8752 2.6288 2.8452 2.4717 1.0678 1.5826 1.5826 1.3390 1.3390 1.1207
1.1207 1.0167 0.9312 0.9312 0.8013 0.8013 0.7925 0.6666 0.6293 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.20123949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73089830
PAW double counting = 82175.17725262 -81778.58952146
entropy T*S EENTRO = 0.01198047
eigenvalues EBANDS = -5202.61927213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25304020 eV
energy without entropy = -846.26502067 energy(sigma->0) = -846.25703369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.1088027E-02 (-0.1515979E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6830970 magnetization
Broyden mixing:
rms(total) = 0.11288E-01 rms(broyden)= 0.11284E-01
rms(prec ) = 0.12287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
6.1257 4.1464 2.8480 2.4776 2.0887 2.0887 1.0665 1.3155 1.3155 1.1202
1.1202 0.9622 0.9622 0.9675 0.8054 0.8054 0.8266 0.6886 0.5945 0.5945
0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78040.19929770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73588274
PAW double counting = 82173.48127377 -81776.89699336
entropy T*S EENTRO = 0.01382242
eigenvalues EBANDS = -5199.62350154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25195217 eV
energy without entropy = -846.26577459 energy(sigma->0) = -846.25655964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.9751292E-03 (-0.4075641E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6825460 magnetization
Broyden mixing:
rms(total) = 0.16580E-01 rms(broyden)= 0.16503E-01
rms(prec ) = 0.18788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5996
6.3278 5.5301 2.8842 2.4767 1.9089 1.9089 1.0662 1.3190 1.3190 1.2927
0.9631 0.9631 0.9946 0.9946 0.8068 0.8068 0.8138 0.8138 0.5868 0.5868
0.5425 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78043.09959106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74130684
PAW double counting = 82167.52375393 -81770.94303325
entropy T*S EENTRO = 0.02008886
eigenvalues EBANDS = -5196.73036387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25097704 eV
energy without entropy = -846.27106591 energy(sigma->0) = -846.25767333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.5660357E-02 (-0.3771143E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6829147 magnetization
Broyden mixing:
rms(total) = 0.23293E-01 rms(broyden)= 0.23216E-01
rms(prec ) = 0.26594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
6.3357 5.1886 2.8848 2.4769 1.9106 1.9106 1.0663 1.3363 1.3363 1.3000
1.0048 1.0048 0.9452 0.9452 0.8276 0.8276 0.8020 0.8020 0.5882 0.5882
0.5207 0.1332 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78047.74077626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74387944
PAW double counting = 82163.04165000 -81766.46306796
entropy T*S EENTRO = 0.02889401
eigenvalues EBANDS = -5192.09275740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24531669 eV
energy without entropy = -846.27421069 energy(sigma->0) = -846.25494802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.7999291E-03 (-0.3156129E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6826844 magnetization
Broyden mixing:
rms(total) = 0.27393E-01 rms(broyden)= 0.27377E-01
rms(prec ) = 0.31639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
6.5101 5.4624 2.9152 2.4819 1.0663 1.6602 1.6602 1.6272 1.2829 1.2829
1.0192 1.0192 0.9153 0.9153 0.8962 0.8962 0.7827 0.7292 0.5973 0.5973
0.3019 0.4380 0.2673 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78047.17405635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74356861
PAW double counting = 82163.63344032 -81767.05463086
entropy T*S EENTRO = 0.02863219
eigenvalues EBANDS = -5192.65993202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24611661 eV
energy without entropy = -846.27474881 energy(sigma->0) = -846.25566068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.7277855E-03 (-0.1493825E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6826390 magnetization
Broyden mixing:
rms(total) = 0.23491E-01 rms(broyden)= 0.23491E-01
rms(prec ) = 0.27111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
6.5452 5.1350 2.9398 2.4819 1.6289 1.6289 1.0670 1.6645 0.8737 1.2774
1.2774 1.0174 1.0174 0.9399 0.9399 0.8609 0.8609 0.8086 0.7635 0.6373
0.5884 0.5884 0.3929 0.2514 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78047.88364537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74386166
PAW double counting = 82165.53344439 -81768.95517892
entropy T*S EENTRO = 0.02875662
eigenvalues EBANDS = -5191.94948870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24538883 eV
energy without entropy = -846.27414544 energy(sigma->0) = -846.25497437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.2288216E-02 (-0.4358590E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6825831 magnetization
Broyden mixing:
rms(total) = 0.31621E-01 rms(broyden)= 0.31616E-01
rms(prec ) = 0.36375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
6.5848 5.4274 2.9507 2.4696 1.0662 1.7329 1.7329 1.7353 0.7128 0.7128
1.2999 1.2999 1.0284 1.0284 0.9221 0.9221 0.9292 0.9292 0.8124 0.6755
0.6755 0.5944 0.5944 0.4060 0.3049 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78046.54742499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74238784
PAW double counting = 82168.23178249 -81771.65422890
entropy T*S EENTRO = 0.02739896
eigenvalues EBANDS = -5193.28445393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24767704 eV
energy without entropy = -846.27507600 energy(sigma->0) = -846.25681003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.8045089E-03 (-0.2658955E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6823631 magnetization
Broyden mixing:
rms(total) = 0.29206E-01 rms(broyden)= 0.29205E-01
rms(prec ) = 0.33820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
6.5862 6.6855 2.5500 2.5500 2.9542 2.4695 1.0661 1.8745 1.2727 1.2727
0.8631 0.8631 0.9265 0.9265 1.0214 1.0214 0.9372 0.9372 0.8161 0.6611
0.6303 0.6303 0.5900 0.5900 0.4142 0.3000 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78045.71104846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74363774
PAW double counting = 82164.39961867 -81767.82097976
entropy T*S EENTRO = 0.02636510
eigenvalues EBANDS = -5194.12293633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24848155 eV
energy without entropy = -846.27484665 energy(sigma->0) = -846.25726992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1671383E-02 (-0.1628128E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6817157 magnetization
Broyden mixing:
rms(total) = 0.29132E-01 rms(broyden)= 0.29130E-01
rms(prec ) = 0.33767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
7.1653 6.7420 2.8027 2.8027 2.9713 2.4475 2.0309 1.0661 0.9795 0.9795
1.2399 1.2399 1.0431 1.0431 0.8765 0.8765 0.8946 0.8946 0.8131 0.6983
0.6016 0.6016 0.6097 0.6097 0.5603 0.3010 0.3010 0.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78046.58032703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74923018
PAW double counting = 82154.15442496 -81757.57513721
entropy T*S EENTRO = 0.02902695
eigenvalues EBANDS = -5193.26088952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24681017 eV
energy without entropy = -846.27583712 energy(sigma->0) = -846.25648582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5453330E-03 (-0.1228245E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6812338 magnetization
Broyden mixing:
rms(total) = 0.26079E-01 rms(broyden)= 0.26069E-01
rms(prec ) = 0.29263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
7.1110 6.7326 2.7843 2.7843 2.9841 2.4573 1.0661 2.0146 0.9793 0.9793
1.2533 1.2533 1.0358 1.0358 0.9080 0.9080 0.8698 0.8698 0.7785 0.7068
0.6535 0.6535 0.5897 0.5897 0.4973 0.4973 0.4121 0.3024 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78047.07652774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75129632
PAW double counting = 82148.88973828 -81752.31119890
entropy T*S EENTRO = 0.02968210
eigenvalues EBANDS = -5192.76611639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24626484 eV
energy without entropy = -846.27594694 energy(sigma->0) = -846.25615887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.9145868E-03 (-0.1710454E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6814196 magnetization
Broyden mixing:
rms(total) = 0.30727E-01 rms(broyden)= 0.30723E-01
rms(prec ) = 0.35067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
7.0524 6.7513 2.8647 2.8647 2.9793 2.4600 2.0591 1.0661 1.2516 1.2516
0.9424 0.9424 1.0353 1.0353 0.9180 0.9180 0.6698 0.6698 0.8723 0.8723
0.7460 0.7460 0.6775 0.6775 0.5983 0.5983 0.3024 0.3024 0.4697 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78046.43948510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74951467
PAW double counting = 82149.21478267 -81752.63652341
entropy T*S EENTRO = 0.02928432
eigenvalues EBANDS = -5193.40161407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24717942 eV
energy without entropy = -846.27646374 energy(sigma->0) = -846.25694086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.1117854E-02 (-0.4503920E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6818141 magnetization
Broyden mixing:
rms(total) = 0.32584E-01 rms(broyden)= 0.32583E-01
rms(prec ) = 0.37571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
7.5634 6.9082 2.7403 2.7403 2.9987 2.5115 2.2238 1.0661 1.3927 1.3927
1.1704 1.1704 0.8945 0.8945 1.0367 1.0367 0.9719 0.9719 0.8187 0.8187
0.8211 0.8211 0.5815 0.5815 0.6061 0.6061 0.6519 0.5603 0.3022 0.3022
0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78045.57734384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74749921
PAW double counting = 82149.15629215 -81752.57730107
entropy T*S EENTRO = 0.02818441
eigenvalues EBANDS = -5194.26248962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24829728 eV
energy without entropy = -846.27648168 energy(sigma->0) = -846.25769208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.2683992E-02 (-0.8417918E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6819495 magnetization
Broyden mixing:
rms(total) = 0.20204E-01 rms(broyden)= 0.20157E-01
rms(prec ) = 0.22345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
7.2692 6.9257 3.1198 3.1198 3.0696 2.6309 2.3662 1.0661 1.4335 1.4335
0.9443 0.9443 1.1270 1.1270 1.0960 1.0586 1.0586 0.8950 0.8950 0.8489
0.7294 0.7294 0.7453 0.6851 0.6050 0.6050 0.5652 0.5652 0.5174 0.3022
0.3022 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78047.91944954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74674708
PAW double counting = 82145.98479306 -81749.40776287
entropy T*S EENTRO = 0.03042720
eigenvalues EBANDS = -5191.91722972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24561329 eV
energy without entropy = -846.27604049 energy(sigma->0) = -846.25575569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4803
total energy-change (2. order) :-0.3871239E-02 (-0.1154823E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6824186 magnetization
Broyden mixing:
rms(total) = 0.28649E-01 rms(broyden)= 0.28637E-01
rms(prec ) = 0.33179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
7.3827 6.8202 3.3052 3.3052 3.1515 2.7282 2.3527 1.0661 1.3936 1.3936
0.9298 0.9298 1.1422 1.1422 1.1894 1.0764 1.0764 0.8922 0.8922 0.6197
0.6197 0.7782 0.7782 0.7561 0.7228 0.6116 0.6116 0.5640 0.5640 0.3022
0.3022 0.3923 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78045.33312800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73928484
PAW double counting = 82148.06719500 -81751.49009805
entropy T*S EENTRO = 0.02670849
eigenvalues EBANDS = -5194.49630830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24948453 eV
energy without entropy = -846.27619302 energy(sigma->0) = -846.25838736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1335437E-02 (-0.2022833E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6835200 magnetization
Broyden mixing:
rms(total) = 0.21829E-01 rms(broyden)= 0.21804E-01
rms(prec ) = 0.24855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
7.3942 6.8799 3.2938 3.2938 3.1616 2.7202 2.3527 1.0661 1.3674 1.3674
0.9357 0.9357 1.2260 1.1575 1.1575 1.0702 1.0702 0.8879 0.8879 0.7922
0.7922 0.7714 0.7124 0.6336 0.6336 0.6100 0.6100 0.5481 0.5481 0.3022
0.3022 0.4003 0.3150 0.3150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78044.23146106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73521222
PAW double counting = 82148.87200237 -81752.29363931
entropy T*S EENTRO = 0.02289844
eigenvalues EBANDS = -5195.59269411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25081996 eV
energy without entropy = -846.27371840 energy(sigma->0) = -846.25845278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3352263E-04 (-0.3871796E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6832619 magnetization
Broyden mixing:
rms(total) = 0.23822E-01 rms(broyden)= 0.23822E-01
rms(prec ) = 0.27406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
7.3861 7.0520 3.2573 3.2573 3.1567 2.7337 2.3004 1.0661 1.4342 1.4342
0.9423 0.9423 1.2159 1.1100 1.1100 1.0713 1.0713 0.8124 0.8124 0.8210
0.7859 0.7859 0.6242 0.6242 0.6616 0.6175 0.6175 0.5805 0.5805 0.3022
0.3022 0.4163 0.4163 0.3907 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78044.48493749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73610259
PAW double counting = 82148.29083972 -81751.71220351
entropy T*S EENTRO = 0.02398000
eigenvalues EBANDS = -5195.34149629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25085348 eV
energy without entropy = -846.27483348 energy(sigma->0) = -846.25884682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.9493573E-04 (-0.2306779E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6832249 magnetization
Broyden mixing:
rms(total) = 0.24361E-01 rms(broyden)= 0.24361E-01
rms(prec ) = 0.28021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
7.3859 7.0505 3.2579 3.2579 3.1548 2.7348 2.3007 1.0661 1.4340 1.4340
0.9417 0.9417 1.2194 1.1103 1.1103 1.0716 1.0716 0.8185 0.8185 0.8200
0.7823 0.7823 0.6259 0.6259 0.6621 0.6172 0.6172 0.5789 0.5789 0.0052
0.3022 0.3022 0.4183 0.4183 0.3892 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78044.54411757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73619887
PAW double counting = 82148.12856773 -81751.54992173
entropy T*S EENTRO = 0.02422812
eigenvalues EBANDS = -5195.28257546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25075855 eV
energy without entropy = -846.27498667 energy(sigma->0) = -846.25883459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.3714718E-04 (-0.2371520E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6832032 magnetization
Broyden mixing:
rms(total) = 0.24018E-01 rms(broyden)= 0.24018E-01
rms(prec ) = 0.27591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
7.6212 6.9360 3.3297 3.3297 3.3728 2.7119 2.3962 1.0661 1.4905 1.4905
0.9810 0.9810 1.0679 1.0679 1.1467 1.0928 1.0928 1.0062 1.0062 0.7803
0.7803 0.8351 0.8351 0.8255 0.3237 0.6844 0.6050 0.6003 0.6003 0.5342
0.5342 0.3022 0.3022 0.4843 0.4843 0.3998 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78044.49519927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73609644
PAW double counting = 82147.85001043 -81751.27133429
entropy T*S EENTRO = 0.02404983
eigenvalues EBANDS = -5195.33128033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25079570 eV
energy without entropy = -846.27484553 energy(sigma->0) = -846.25881231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.3293262E-03 (-0.1817948E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6831295 magnetization
Broyden mixing:
rms(total) = 0.22334E-01 rms(broyden)= 0.22332E-01
rms(prec ) = 0.25483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
7.7204 6.6931 3.3883 3.3883 3.4498 2.8673 2.3947 1.0661 1.6890 1.2423
1.2423 1.3053 1.3053 1.2308 1.2308 0.3871 1.0641 1.0641 1.0598 1.0598
0.7721 0.7721 0.8325 0.7579 0.7579 0.7332 0.7332 0.6858 0.3022 0.3022
0.5885 0.5885 0.5204 0.5204 0.5060 0.5060 0.4025 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78044.24909631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73508237
PAW double counting = 82144.05909316 -81747.47920867
entropy T*S EENTRO = 0.02312327
eigenvalues EBANDS = -5195.57698033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25112502 eV
energy without entropy = -846.27424829 energy(sigma->0) = -846.25883278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) :-0.8021190E-03 (-0.2238598E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6829683 magnetization
Broyden mixing:
rms(total) = 0.18169E-01 rms(broyden)= 0.18147E-01
rms(prec ) = 0.20118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
7.7099 6.6956 3.3878 3.3878 3.4407 2.8667 2.3991 1.0661 1.2315 1.2315
1.6081 1.3338 1.3338 1.2536 1.2536 0.3814 1.0593 1.0593 1.0643 1.0643
0.7710 0.7710 0.1127 0.8350 0.7609 0.7609 0.7460 0.7460 0.6841 0.3022
0.3022 0.5900 0.5900 0.5206 0.5206 0.5042 0.5042 0.4019 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78043.45356611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73462852
PAW double counting = 82138.79133084 -81742.20830706
entropy T*S EENTRO = 0.02024589
eigenvalues EBANDS = -5196.37312072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25192714 eV
energy without entropy = -846.27217304 energy(sigma->0) = -846.25867577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1952987E-03 (-0.1115917E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6830837 magnetization
Broyden mixing:
rms(total) = 0.18160E-01 rms(broyden)= 0.18159E-01
rms(prec ) = 0.20184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
7.6965 6.6445 3.4467 3.4467 3.4364 2.8789 2.3856 1.0661 1.2441 1.2441
1.3743 1.3743 1.4716 1.2855 1.2855 1.0612 1.0612 1.0625 1.0625 0.3868
0.7712 0.7712 0.8483 0.7607 0.7607 0.7515 0.7515 0.6952 0.1048 0.1048
0.3022 0.3022 0.5905 0.5905 0.5222 0.5222 0.5007 0.5007 0.4015 0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78043.44821691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73453705
PAW double counting = 82138.77278462 -81742.18974308
entropy T*S EENTRO = 0.02023923
eigenvalues EBANDS = -5196.37858485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25212244 eV
energy without entropy = -846.27236167 energy(sigma->0) = -846.25886885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1012707E-03 (-0.6774802E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6831238 magnetization
Broyden mixing:
rms(total) = 0.17533E-01 rms(broyden)= 0.17533E-01
rms(prec ) = 0.19414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
7.6951 6.6628 3.4368 3.4368 3.4385 2.8807 2.3912 1.0661 1.2407 1.2407
1.3742 1.3742 1.4730 1.2831 1.2831 1.0624 1.0624 1.0644 1.0644 0.3758
0.7716 0.7716 0.2524 0.8458 0.7640 0.7640 0.7485 0.7485 0.7014 0.5905
0.5905 0.3022 0.3022 0.5215 0.5215 0.5013 0.5013 0.1254 0.1254 0.4012
0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78043.37957767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73406301
PAW double counting = 82139.30547231 -81742.72223022
entropy T*S EENTRO = 0.01984417
eigenvalues EBANDS = -5196.44665681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25222371 eV
energy without entropy = -846.27206788 energy(sigma->0) = -846.25883844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.1273218E-03 (-0.3382320E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6831796 magnetization
Broyden mixing:
rms(total) = 0.16589E-01 rms(broyden)= 0.16588E-01
rms(prec ) = 0.18291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
7.7030 6.6226 3.3517 3.3517 3.4930 2.8528 2.3915 1.0661 1.2150 1.2150
1.3091 1.3091 1.4057 1.3189 1.3189 0.7431 0.7431 0.3996 1.0587 1.0587
1.0604 1.0604 0.7684 0.7684 0.8657 0.7771 0.7771 0.7380 0.7380 0.6875
0.3022 0.3022 0.5895 0.5895 0.5137 0.5137 0.5143 0.5143 0.1984 0.1984
0.4000 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78043.24270934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73366177
PAW double counting = 82140.59539244 -81744.01209177
entropy T*S EENTRO = 0.01924022
eigenvalues EBANDS = -5196.58270584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25235103 eV
energy without entropy = -846.27159125 energy(sigma->0) = -846.25876444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.4949331E-04 (-0.7637484E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6831608 magnetization
Broyden mixing:
rms(total) = 0.16155E-01 rms(broyden)= 0.16155E-01
rms(prec ) = 0.17832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
7.6889 6.3829 3.3499 3.3499 3.4948 2.8378 2.3930 1.5708 1.5708 1.0661
1.0739 1.0739 1.2582 1.2582 1.3587 1.3587 1.3070 0.4012 1.0547 1.0547
1.0516 1.0516 0.7652 0.7652 0.8663 0.7879 0.7879 0.7302 0.7302 0.6924
0.3022 0.3022 0.5887 0.5887 0.5193 0.5193 0.5059 0.5059 0.2334 0.2334
0.4011 0.4011 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78043.20188834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73365800
PAW double counting = 82142.34611774 -81745.76313251
entropy T*S EENTRO = 0.01910182
eigenvalues EBANDS = -5196.62311872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25240053 eV
energy without entropy = -846.27150234 energy(sigma->0) = -846.25876780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.3517525E-03 (-0.1810321E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6830170 magnetization
Broyden mixing:
rms(total) = 0.12215E-01 rms(broyden)= 0.12202E-01
rms(prec ) = 0.13302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
7.7719 5.8207 3.7108 3.7108 3.6270 2.7819 2.2685 2.2685 2.4412 1.0661
1.1561 1.1561 1.3075 1.3075 1.4162 1.2381 1.2381 0.4015 1.0692 1.0692
1.0514 1.0514 0.7627 0.7627 0.8458 0.8458 0.7621 0.7621 0.6944 0.6944
0.3022 0.3022 0.5927 0.5927 0.5324 0.5324 0.4798 0.4798 0.4804 0.4804
0.2239 0.2239 0.3996 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78042.58659566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73263350
PAW double counting = 82149.06333196 -81752.48074913
entropy T*S EENTRO = 0.01688268
eigenvalues EBANDS = -5197.23511712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25275228 eV
energy without entropy = -846.26963495 energy(sigma->0) = -846.25837984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.4429538E-03 (-0.6359691E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6833174 magnetization
Broyden mixing:
rms(total) = 0.10349E-01 rms(broyden)= 0.10330E-01
rms(prec ) = 0.11094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
7.7253 5.0580 4.2145 4.2145 3.4725 2.3823 2.3823 2.4283 1.1231 1.3261
1.3261 1.5784 1.3649 1.3649 1.3241 1.3241 0.4427 1.0361 1.0361 0.7862
0.7862 0.2932 0.2932 0.8265 0.8265 0.7685 0.7685 0.4363 0.4363 0.4933
0.4933 0.2139 0.2139 0.5850 0.5850 0.5230 0.5230 0.3398 0.4240 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78041.63323618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73003559
PAW double counting = 82154.89302905 -81758.31051736
entropy T*S EENTRO = 0.01462599
eigenvalues EBANDS = -5198.18399382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25319523 eV
energy without entropy = -846.26782122 energy(sigma->0) = -846.25807056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2440541E-03 (-0.4218708E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6832496 magnetization
Broyden mixing:
rms(total) = 0.10003E-01 rms(broyden)= 0.99985E-02
rms(prec ) = 0.10784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
7.7031 5.1245 4.2643 4.2643 3.4660 2.4857 2.4857 2.4165 1.0470 1.3485
1.3485 1.5469 1.4079 1.4079 0.4503 1.2684 1.2684 1.0548 1.0548 0.8582
0.8582 0.7798 0.7798 0.3121 0.3121 0.7544 0.7544 0.5226 0.5226 0.4062
0.4062 0.2223 0.2223 0.5860 0.5860 0.5332 0.5332 0.3422 0.3422 0.3951
0.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78041.11729487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73036923
PAW double counting = 82159.31549960 -81762.73347569
entropy T*S EENTRO = 0.01382757
eigenvalues EBANDS = -5198.69922662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25343929 eV
energy without entropy = -846.26726685 energy(sigma->0) = -846.25804848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1018127E-03 (-0.8976348E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6832068 magnetization
Broyden mixing:
rms(total) = 0.98079E-02 rms(broyden)= 0.98073E-02
rms(prec ) = 0.10606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
7.6925 5.1703 4.2848 4.2848 3.4820 2.5934 2.5934 2.3938 0.9210 1.3710
1.3710 1.4140 1.4140 1.5232 0.5262 1.2501 1.2501 1.0880 1.0880 0.8898
0.8898 0.7509 0.7509 0.3322 0.3322 0.7634 0.7634 0.5828 0.5828 0.3192
0.3192 0.4334 0.4334 0.2349 0.2349 0.5787 0.5787 0.5358 0.5358 0.3106
0.4052 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78040.86777651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73065151
PAW double counting = 82159.96459191 -81763.38250225
entropy T*S EENTRO = 0.01354634
eigenvalues EBANDS = -5198.94891360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25354110 eV
energy without entropy = -846.26708744 energy(sigma->0) = -846.25805655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.1097609E-03 (-0.2132094E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6831713 magnetization
Broyden mixing:
rms(total) = 0.97439E-02 rms(broyden)= 0.97435E-02
rms(prec ) = 0.10561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
7.6630 5.6326 4.6568 4.6568 3.5295 2.8444 2.8444 2.4246 1.4571 1.4571
0.6566 0.6566 1.5508 1.5508 1.5390 1.2672 1.2672 0.8623 0.8623 1.0059
1.0059 0.9692 0.9692 0.3094 0.3094 0.3825 0.3825 0.7298 0.7298 0.2248
0.2248 0.4721 0.4721 0.7450 0.7450 0.5881 0.5881 0.5200 0.5200 0.6397
0.4541 0.3436 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78040.48134309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73085161
PAW double counting = 82160.06964650 -81763.48724281
entropy T*S EENTRO = 0.01320833
eigenvalues EBANDS = -5199.33563289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25365086 eV
energy without entropy = -846.26685919 energy(sigma->0) = -846.25805364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) :-0.4423842E-03 (-0.2797269E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6829392 magnetization
Broyden mixing:
rms(total) = 0.10470E-01 rms(broyden)= 0.10469E-01
rms(prec ) = 0.11503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
7.6299 5.4733 4.9008 4.9008 3.5760 2.9255 2.9255 2.4613 0.8868 1.7677
1.7677 1.5285 1.5285 1.5588 0.4935 1.1758 1.1758 0.9880 0.9880 0.9666
0.9666 0.8897 0.8897 0.2986 0.2986 0.9524 0.3812 0.3812 0.7921 0.7894
0.7894 0.2484 0.2484 0.4737 0.4737 0.5109 0.5109 0.5709 0.5709 0.5701
0.5701 0.4114 0.3901 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78039.09028916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73148432
PAW double counting = 82161.89894183 -81765.31578933
entropy T*S EENTRO = 0.01232702
eigenvalues EBANDS = -5200.72762942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25409324 eV
energy without entropy = -846.26642027 energy(sigma->0) = -846.25820225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.6466827E-03 (-0.6638712E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6828730 magnetization
Broyden mixing:
rms(total) = 0.13451E-01 rms(broyden)= 0.13450E-01
rms(prec ) = 0.14950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
6.6055 6.6055 3.3299 2.5363 2.5363 2.7347 2.0127 2.0127 2.1696 1.4806
1.4806 1.5332 1.5332 1.3689 1.0949 0.9546 0.9546 0.7974 0.7974 0.4841
0.4841 0.9320 0.0818 0.7635 0.7635 0.5238 0.5238 0.2880 0.2880 0.1435
0.6008 0.6008 0.5531 0.5531 0.5845 0.5845 0.4038 0.4038 0.2831 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.70654437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73096899
PAW double counting = 82164.39873894 -81767.81502493
entropy T*S EENTRO = 0.01188479
eigenvalues EBANDS = -5202.11162483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25473993 eV
energy without entropy = -846.26662471 energy(sigma->0) = -846.25870152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5419565E-04 (-0.3736943E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6829822 magnetization
Broyden mixing:
rms(total) = 0.14577E-01 rms(broyden)= 0.14577E-01
rms(prec ) = 0.16113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
6.4544 6.4544 3.5059 2.3582 2.3582 2.7381 2.1131 1.7133 1.7133 1.6311
1.6311 1.5115 1.5115 1.3734 0.9265 0.9265 0.9877 0.9877 1.0908 0.0769
0.9300 0.4078 0.4078 0.6105 0.6105 0.7619 0.7619 0.6070 0.6070 0.5462
0.5462 0.5829 0.5829 0.3329 0.3329 0.1721 0.1721 0.3970 0.3970 0.3001
0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.67941810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73061301
PAW double counting = 82163.65110703 -81767.06725839
entropy T*S EENTRO = 0.01188166
eigenvalues EBANDS = -5202.13858082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25479412 eV
energy without entropy = -846.26667578 energy(sigma->0) = -846.25875468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1776669E-04 (-0.5455908E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6829804 magnetization
Broyden mixing:
rms(total) = 0.14702E-01 rms(broyden)= 0.14702E-01
rms(prec ) = 0.16243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
6.4688 6.4688 3.4897 2.3611 2.3611 2.7458 2.1954 1.5900 1.5900 1.7103
1.7103 1.4791 1.4791 0.9914 0.9914 1.3786 0.9869 0.9869 0.1386 1.0794
0.2999 0.2999 0.9571 0.6559 0.6559 0.7597 0.7597 0.1567 0.2960 0.2960
0.3685 0.3685 0.6126 0.6126 0.5459 0.5459 0.5853 0.5853 0.3915 0.3915
0.3668 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.65796261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73052405
PAW double counting = 82163.80601786 -81767.22216743
entropy T*S EENTRO = 0.01187615
eigenvalues EBANDS = -5202.15996139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25481189 eV
energy without entropy = -846.26668804 energy(sigma->0) = -846.25877060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.3278826E-04 (-0.1453106E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6829871 magnetization
Broyden mixing:
rms(total) = 0.14498E-01 rms(broyden)= 0.14498E-01
rms(prec ) = 0.16029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
4.7868 4.7868 3.6642 3.6642 3.5750 2.7824 2.2384 2.2384 2.0188 0.8983
1.3420 1.3420 1.5056 1.5056 1.4128 1.0703 1.0703 1.1009 1.1009 1.1114
1.0410 0.6816 0.6816 0.1099 0.1099 0.3855 0.3855 0.3032 0.3032 0.6362
0.6362 0.6871 0.6871 0.6409 0.6409 0.4757 0.4757 0.5328 0.5328 0.4010
0.4010 0.3283 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.68175172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73072325
PAW double counting = 82163.26625061 -81766.68233876
entropy T*S EENTRO = 0.01188612
eigenvalues EBANDS = -5202.13641009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25477910 eV
energy without entropy = -846.26666522 energy(sigma->0) = -846.25874114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1208243E-03 (-0.7135910E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6829286 magnetization
Broyden mixing:
rms(total) = 0.14869E-01 rms(broyden)= 0.14869E-01
rms(prec ) = 0.16447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
5.9912 5.9912 4.0648 2.9113 2.9113 2.3058 2.3058 2.7791 1.8713 1.5038
1.5038 1.5236 1.5236 1.4212 1.4212 1.3728 1.3728 1.0186 1.0186 1.0611
0.4856 0.4856 0.0750 0.7423 0.7423 0.7480 0.3172 0.3172 0.1592 0.6269
0.6269 0.6634 0.6634 0.6005 0.6005 0.5088 0.5088 0.5637 0.2347 0.4453
0.4453 0.3716 0.3716 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.47301043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73128728
PAW double counting = 82162.83282787 -81766.24902484
entropy T*S EENTRO = 0.01184265
eigenvalues EBANDS = -5202.34568394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25489993 eV
energy without entropy = -846.26674257 energy(sigma->0) = -846.25884747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.3230715E-04 (-0.7721676E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6828812 magnetization
Broyden mixing:
rms(total) = 0.15029E-01 rms(broyden)= 0.15029E-01
rms(prec ) = 0.16637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
5.5241 5.5241 3.2140 3.2140 2.6222 2.6222 1.8506 1.8506 2.0236 1.5151
1.5151 1.2627 1.2627 1.2209 1.0392 1.0392 1.0870 0.5484 0.5484 0.9769
0.7833 0.7833 0.0806 0.0806 0.6466 0.6466 0.5259 0.5259 0.0885 0.3750
0.3750 0.1380 0.4077 0.4077 0.2962 0.5369 0.5369 0.5009 0.5009 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.40893589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73148923
PAW double counting = 82162.38869836 -81765.80486341
entropy T*S EENTRO = 0.01183217
eigenvalues EBANDS = -5202.41001419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25493223 eV
energy without entropy = -846.26676440 energy(sigma->0) = -846.25887629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4434588E-03 (-0.8927939E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6827434 magnetization
Broyden mixing:
rms(total) = 0.16515E-01 rms(broyden)= 0.16514E-01
rms(prec ) = 0.18356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
5.3910 5.3910 3.2380 3.2380 2.6351 2.6351 1.8380 1.8380 2.0105 1.5014
1.5014 1.3236 1.3236 1.4149 0.9840 0.9840 0.5250 0.5250 1.0070 0.9362
0.0536 0.7955 0.7955 0.6123 0.6123 0.0082 0.3307 0.3307 0.5630 0.5630
0.6079 0.6079 0.3976 0.3976 0.1105 0.1458 0.2352 0.3075 0.5813 0.5141
0.4592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78036.64129315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73155190
PAW double counting = 82163.93739464 -81767.35321983
entropy T*S EENTRO = 0.01173229
eigenvalues EBANDS = -5203.17840303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25537569 eV
energy without entropy = -846.26710798 energy(sigma->0) = -846.25928645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) : 0.1168179E-03 (-0.2851741E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6827658 magnetization
Broyden mixing:
rms(total) = 0.16419E-01 rms(broyden)= 0.16419E-01
rms(prec ) = 0.18236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
6.0524 6.0524 2.8450 2.8450 2.5834 2.5834 2.0137 2.0137 1.9730 1.3688
1.3688 1.4448 1.1661 1.1661 0.3314 0.7930 0.7930 0.8698 0.8698 0.9745
0.9745 0.8827 0.8827 0.6344 0.6344 0.2199 0.2199 0.0198 0.0976 0.3328
0.3328 0.6770 0.6770 0.1621 0.5348 0.5348 0.4154 0.4154 0.2985 0.4907
0.4907 0.4790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78036.81317682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73223460
PAW double counting = 82163.32870922 -81766.74455909
entropy T*S EENTRO = 0.01175210
eigenvalues EBANDS = -5203.00708037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25525887 eV
energy without entropy = -846.26701097 energy(sigma->0) = -846.25917624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) : 0.1905210E-03 (-0.2525762E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6827682 magnetization
Broyden mixing:
rms(total) = 0.15536E-01 rms(broyden)= 0.15536E-01
rms(prec ) = 0.17260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
5.5892 5.5892 2.7906 2.7906 2.8152 2.1985 2.1985 2.5055 1.9687 1.3829
1.3829 1.2019 1.2019 1.2309 1.2309 1.2894 0.8428 0.8428 0.2246 1.0348
0.1385 0.1385 0.8116 0.8116 0.8429 0.8429 0.5873 0.5873 0.0698 0.2742
0.2742 0.1371 0.4172 0.4172 0.4549 0.4549 0.5685 0.5685 0.2952 0.6533
0.4315 0.4315 0.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.08829387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73285501
PAW double counting = 82162.50515517 -81765.92133900
entropy T*S EENTRO = 0.01179089
eigenvalues EBANDS = -5202.73209805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25506835 eV
energy without entropy = -846.26685924 energy(sigma->0) = -846.25899865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2216830E-03 (-0.8369427E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6825982 magnetization
Broyden mixing:
rms(total) = 0.14109E-01 rms(broyden)= 0.14109E-01
rms(prec ) = 0.15695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
6.5077 6.5077 2.9945 2.5989 2.5989 1.8565 1.8565 2.4663 1.9655 1.5070
1.5070 1.3686 1.3686 1.3229 1.2310 1.2310 0.2675 0.9364 0.9364 0.3542
0.3542 1.0353 0.8348 0.8348 0.8289 0.8289 0.0063 0.5539 0.5539 0.1229
0.1229 0.3918 0.3918 0.5975 0.5975 0.5280 0.5280 0.6206 0.4029 0.4029
0.3037 0.4052 0.4052 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.43142906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73371207
PAW double counting = 82161.12421434 -81764.54066024
entropy T*S EENTRO = 0.01185250
eigenvalues EBANDS = -5202.38939779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25484667 eV
energy without entropy = -846.26669917 energy(sigma->0) = -846.25879750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.2630615E-03 (-0.1141435E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6824496 magnetization
Broyden mixing:
rms(total) = 0.12484E-01 rms(broyden)= 0.12484E-01
rms(prec ) = 0.13904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
7.5890 2.2903 2.2903 2.7128 2.2164 2.2164 1.8456 1.8456 2.0030 1.9215
1.9215 1.4766 1.4766 1.1750 1.1750 1.1503 0.2058 0.7705 0.7705 0.4462
0.4462 0.5151 0.5151 0.7158 0.7158 0.0253 0.1600 0.1600 0.5325 0.5325
0.1724 0.3852 0.3852 0.5209 0.5209 0.5956 0.4769 0.4769 0.4202 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78037.89282878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73515466
PAW double counting = 82159.47786197 -81762.89470035
entropy T*S EENTRO = 0.01196175
eigenvalues EBANDS = -5201.92889435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25458361 eV
energy without entropy = -846.26654536 energy(sigma->0) = -846.25857086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) : 0.8031342E-04 (-0.5290367E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6825215 magnetization
Broyden mixing:
rms(total) = 0.11867E-01 rms(broyden)= 0.11867E-01
rms(prec ) = 0.13257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
8.4729 2.2362 2.2362 2.6360 1.9157 1.9157 2.1530 2.1530 1.9974 1.8974
1.8974 1.4447 1.4447 1.1891 1.1891 1.1072 0.4794 0.4794 0.7726 0.7726
0.5312 0.5312 0.0963 0.0963 0.7345 0.7345 0.0449 0.5311 0.5311 0.2007
0.2007 0.1737 0.3790 0.3790 0.5182 0.5182 0.5874 0.4733 0.4733 0.4483
0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.04784521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73483833
PAW double counting = 82160.77320042 -81764.19065372
entropy T*S EENTRO = 0.01200092
eigenvalues EBANDS = -5201.77290553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25450329 eV
energy without entropy = -846.26650421 energy(sigma->0) = -846.25850360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.5243005E-04 (-0.8869408E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6824985 magnetization
Broyden mixing:
rms(total) = 0.11527E-01 rms(broyden)= 0.11527E-01
rms(prec ) = 0.12889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
9.3517 2.3365 2.3365 2.7223 1.9746 1.9746 2.1478 2.1478 2.0131 1.9101
1.9101 1.4445 1.4445 1.0916 1.0916 1.0479 0.2293 0.5830 0.5830 0.4386
0.4386 0.7911 0.7911 0.0137 0.6917 0.6917 0.1232 0.1232 0.3417 0.3417
0.5107 0.5107 0.1732 0.5560 0.5560 0.3842 0.3842 0.5954 0.4818 0.4818
0.4481 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.15419038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73513274
PAW double counting = 82160.38231342 -81763.79989442
entropy T*S EENTRO = 0.01203280
eigenvalues EBANDS = -5201.66670651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25445086 eV
energy without entropy = -846.26648366 energy(sigma->0) = -846.25846180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.1414731E-04 (-0.6603758E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6824760 magnetization
Broyden mixing:
rms(total) = 0.11385E-01 rms(broyden)= 0.11385E-01
rms(prec ) = 0.12734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
9.9811 2.2838 2.2838 2.7228 1.9112 1.9112 2.0349 2.0349 1.9828 1.8562
1.8562 1.3952 1.3952 1.1031 1.1031 0.8905 0.8905 0.3685 1.0474 0.7262
0.7262 0.7141 0.7141 0.4746 0.4746 0.2565 0.2565 0.0084 0.1172 0.1172
0.5524 0.5524 0.4494 0.4494 0.5993 0.4514 0.4514 0.2517 0.2517 0.4728
0.4728 0.4579 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.18428202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73518387
PAW double counting = 82160.34867042 -81763.76630204
entropy T*S EENTRO = 0.01204201
eigenvalues EBANDS = -5201.63661045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25443672 eV
energy without entropy = -846.26647873 energy(sigma->0) = -846.25845072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.3617847E-04 (-0.1579107E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6824839 magnetization
Broyden mixing:
rms(total) = 0.11242E-01 rms(broyden)= 0.11242E-01
rms(prec ) = 0.12571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
9.6648 2.6383 2.6383 2.7177 2.1966 2.1966 1.8820 1.8820 2.0877 2.0108
1.2868 1.2868 1.5929 1.5929 1.2052 1.2052 1.0837 1.0837 0.1994 0.8115
0.8115 0.3000 0.3000 0.5808 0.5808 0.6134 0.6134 0.6935 0.5409 0.5409
0.3540 0.3540 0.0578 0.1338 0.1338 0.5613 0.5613 0.4525 0.4525 0.2280
0.3603 0.3603 0.3463 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.26385365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73518115
PAW double counting = 82160.29975617 -81763.71739524
entropy T*S EENTRO = 0.01206650
eigenvalues EBANDS = -5201.55701698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25440054 eV
energy without entropy = -846.26646704 energy(sigma->0) = -846.25842271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.1334886E-03 (-0.2247442E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6825189 magnetization
Broyden mixing:
rms(total) = 0.10615E-01 rms(broyden)= 0.10615E-01
rms(prec ) = 0.11871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
8.2385 2.1706 2.1706 2.3472 2.3472 2.1685 2.1685 1.3868 1.3868 1.6774
1.6774 1.2898 1.2898 0.9750 0.9750 1.1170 1.1170 1.1991 1.1991 0.2026
0.7211 0.7211 0.5528 0.5528 0.0353 0.1517 0.1517 0.3497 0.3497 0.4835
0.4835 0.2839 0.2839 0.1493 0.5329 0.5329 0.4923 0.3715 0.3715 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78038.57981238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73509474
PAW double counting = 82161.52753831 -81764.94533124
entropy T*S EENTRO = 0.01216942
eigenvalues EBANDS = -5201.24078740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25426705 eV
energy without entropy = -846.26643647 energy(sigma->0) = -846.25832352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) : 0.3525510E-03 (-0.2114734E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6824694 magnetization
Broyden mixing:
rms(total) = 0.89261E-02 rms(broyden)= 0.89255E-02
rms(prec ) = 0.99619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
10.4253 2.2936 2.2936 2.1637 2.1637 1.8971 1.8971 2.0684 1.3765 1.3765
1.6845 1.4696 1.4696 0.9210 0.9210 1.1948 1.1948 1.0285 1.0285 0.1265
0.1265 0.5944 0.5944 0.7257 0.7257 0.0439 0.1926 0.1926 0.1733 0.2994
0.2994 0.5081 0.5081 0.6279 0.4765 0.4765 0.4076 0.4076 0.5147 0.3671
0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78039.48119525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73681535
PAW double counting = 82160.46847585 -81763.88709316
entropy T*S EENTRO = 0.01260939
eigenvalues EBANDS = -5200.34038817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25391450 eV
energy without entropy = -846.26652389 energy(sigma->0) = -846.25811763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1600217E-03 (-0.6837403E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6824050 magnetization
Broyden mixing:
rms(total) = 0.91177E-02 rms(broyden)= 0.91177E-02
rms(prec ) = 0.10218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
10.4384 2.5978 1.7997 1.7997 1.9475 1.9475 2.1730 2.0250 2.0250 1.6900
1.6900 1.2450 1.2450 1.5917 1.3608 1.3608 1.0256 1.0256 1.0158 0.6929
0.6929 0.0954 0.6642 0.6642 0.0220 0.0220 0.4627 0.4627 0.5008 0.5008
0.0962 0.3361 0.3361 0.1706 0.1706 0.6143 0.3612 0.3612 0.5383 0.3047
0.4448 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78039.05517655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73576689
PAW double counting = 82161.43903665 -81764.85713476
entropy T*S EENTRO = 0.01237248
eigenvalues EBANDS = -5200.76580072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25407452 eV
energy without entropy = -846.26644700 energy(sigma->0) = -846.25819868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.2549030E-05 (-0.1303483E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6824050 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46038.51969050
-Hartree energ DENC = -78039.05629415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73570150
PAW double counting = 82161.57689842 -81764.99495919
entropy T*S EENTRO = 0.01237261
eigenvalues EBANDS = -5200.76465776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25407707 eV
energy without entropy = -846.26644968 energy(sigma->0) = -846.25820127
--------------------------------------------------------------------------------------------------------
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 -90.1732 2 -90.2258 3 -90.0107 4 -89.9988 5 -89.9200
6 -90.2080 7 -90.2075 8 -90.0732 9 -90.1744 10 -89.8231
11 -89.9779 12 -90.2430 13 -90.1977 14 -90.0094 15 -90.3140
16 -90.2048 17 -90.9341 18 -90.0128 19 -90.1962 20 -90.1778
21 -90.1944 22 -90.1102 23 -90.1059 24 -90.3834 25 -89.9966
26 -90.3902 27 -90.1759 28 -91.0469 29 -90.5651 30 -90.3515
31 -90.2270 32 -75.5153 33 -76.1427 34 -76.1060 35 -75.8130
36 -76.5288 37 -75.9614 38 -76.1016 39 -75.6406 40 -76.0766
41 -76.0601 42 -76.0830 43 -75.5083 44 -76.0876 45 -76.0782
46 -76.0936 47 -76.4277 48 -75.5410 49 -75.8625 50 -76.0620
51 -75.8218 52 -76.5117 53 -76.0669 54 -76.1154 55 -76.0056
56 -76.0675 57 -76.1413 58 -76.0662 59 -76.1541 60 -76.0241
61 -75.9897 62 -76.2384 63 -75.5451 64 -76.3302 65 -76.0899
66 -76.6372 67 -76.5758 68 -76.2598 69 -76.0691 70 -76.3290
71 -76.0856 72 -76.1543 73 -76.0677 74 -76.3062 75 -76.1572
76 -76.4340 77 -76.1848 78 -76.0273 79 -75.5707 80 -75.9463
81 -76.0532 82 -76.2865 83 -76.5725 84 -76.0800 85 -76.1102
86 -76.6885 87 -76.0671 88 -76.3265 89 -76.0536 90 -76.2373
91 -76.0743 92 -75.9488 93 -76.0927 94 -76.2677 95 -76.1304
96 -76.1526 97 -76.0209 98 -76.1351 99 -75.7626 100 -75.2158
101 -75.7697 102 -39.0045 103 -40.7560 104 -39.0434 105 -40.7311
106 -39.0159 107 -40.7921 108 -39.0495 109 -40.7923 110 -40.1379
111 -40.0633 112 -40.3533 113 -39.9792 114 -39.8517 115 -39.6679
116 -39.9538 117 -40.3138
E-fermi : -1.7806 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1247 2.00000
2 -21.7518 2.00000
3 -21.5845 2.00000
4 -21.5310 2.00000
5 -21.4567 2.00000
6 -21.4215 2.00000
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11 -21.3447 2.00000
12 -21.2754 2.00000
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91 -9.5240 2.00000
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100 -8.6385 2.00000
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105 -8.2080 2.00000
106 -8.1868 2.00000
107 -8.1146 2.00000
108 -8.1067 2.00000
109 -8.0941 2.00000
110 -8.0557 2.00000
111 -8.0469 2.00000
112 -7.9753 2.00000
113 -7.9544 2.00000
114 -7.9310 2.00000
115 -7.9066 2.00000
116 -7.8808 2.00000
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118 -7.8164 2.00000
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120 -7.7869 2.00000
121 -7.7058 2.00000
122 -7.6722 2.00000
123 -7.6619 2.00000
124 -7.6320 2.00000
125 -7.6241 2.00000
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128 -7.5014 2.00000
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130 -7.4628 2.00000
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139 -6.8880 2.00000
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148 -5.5654 2.00000
149 -5.4973 2.00000
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159 -5.2531 2.00000
160 -5.2221 2.00000
161 -5.2044 2.00000
162 -5.1849 2.00000
163 -5.1751 2.00000
164 -5.1505 2.00000
165 -5.1126 2.00000
166 -5.0808 2.00000
167 -5.0586 2.00000
168 -5.0215 2.00000
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170 -4.9668 2.00000
171 -4.9440 2.00000
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178 -4.7938 2.00000
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184 -4.6357 2.00000
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213 -3.9575 2.00000
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215 -3.9127 2.00000
216 -3.8894 2.00000
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218 -3.8620 2.00000
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248 -3.1780 2.00000
249 -3.1619 2.00000
250 -3.1242 2.00000
251 -3.1108 2.00000
252 -3.0946 2.00000
253 -3.0742 2.00000
254 -3.0601 2.00000
255 -3.0444 2.00000
256 -3.0329 2.00000
257 -3.0199 2.00000
258 -3.0104 2.00000
259 -3.0030 2.00000
260 -2.9668 2.00000
261 -2.9322 2.00000
262 -2.9310 2.00000
263 -2.8895 2.00000
264 -2.8759 2.00000
265 -2.8202 2.00000
266 -2.7769 2.00000
267 -2.7751 2.00000
268 -2.7504 2.00000
269 -2.7257 2.00000
270 -2.7014 2.00000
271 -2.6863 2.00000
272 -2.6579 2.00000
273 -2.6293 2.00000
274 -2.5910 2.00000
275 -2.5564 2.00000
276 -2.5302 2.00000
277 -2.4773 2.00001
278 -2.4691 2.00001
279 -2.2718 2.00281
280 -1.9493 2.00064
281 2.7239 -0.00000
282 3.0663 -0.00000
283 3.6645 0.00000
284 4.0783 0.00000
285 4.3317 0.00000
286 4.3557 0.00000
287 4.5159 0.00000
288 4.6671 0.00000
289 4.6903 0.00000
290 4.8860 0.00000
291 4.9927 0.00000
292 5.0543 0.00000
293 5.0811 0.00000
294 5.2348 0.00000
295 5.2576 0.00000
296 5.3587 0.00000
297 5.3967 0.00000
298 5.4053 0.00000
299 5.5394 0.00000
300 5.5699 0.00000
301 5.6153 0.00000
302 5.7170 0.00000
303 5.7974 0.00000
304 5.8560 0.00000
305 5.8911 0.00000
306 5.9432 0.00000
307 6.0421 0.00000
308 6.1171 0.00000
309 6.1581 0.00000
310 6.2022 0.00000
311 6.2146 0.00000
312 6.2666 0.00000
313 6.3460 0.00000
314 6.3650 0.00000
315 6.3798 0.00000
316 6.4419 0.00000
317 6.4572 0.00000
318 6.4992 0.00000
319 6.5375 0.00000
320 6.5412 0.00000
321 6.5890 0.00000
322 6.6128 0.00000
323 6.6306 0.00000
324 6.6705 0.00000
325 6.7063 0.00000
326 6.7424 0.00000
327 6.7622 0.00000
328 6.8031 0.00000
329 6.8311 0.00000
330 6.8500 0.00000
331 6.8952 0.00000
332 6.9097 0.00000
333 6.9616 0.00000
334 6.9778 0.00000
335 6.9958 0.00000
336 7.0355 0.00000
337 7.0760 0.00000
338 7.1019 0.00000
339 7.1201 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1062 2.00000
2 -21.6812 2.00000
3 -21.6422 2.00000
4 -21.5807 2.00000
5 -21.5130 2.00000
6 -21.4305 2.00000
7 -21.3755 2.00000
8 -21.3334 2.00000
9 -21.3278 2.00000
10 -21.3013 2.00000
11 -21.2684 2.00000
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13 -21.2421 2.00000
14 -21.2103 2.00000
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20 -20.8181 2.00000
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22 -20.6809 2.00000
23 -20.6256 2.00000
24 -20.5748 2.00000
25 -20.5572 2.00000
26 -20.5021 2.00000
27 -20.4775 2.00000
28 -20.4411 2.00000
29 -20.3841 2.00000
30 -20.3470 2.00000
31 -20.2660 2.00000
32 -20.2379 2.00000
33 -20.2317 2.00000
34 -20.2197 2.00000
35 -20.1485 2.00000
36 -20.1369 2.00000
37 -20.0674 2.00000
38 -20.0290 2.00000
39 -19.9926 2.00000
40 -19.9627 2.00000
41 -19.9489 2.00000
42 -19.9362 2.00000
43 -19.9054 2.00000
44 -19.8869 2.00000
45 -19.8649 2.00000
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48 -19.8141 2.00000
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50 -19.7945 2.00000
51 -19.7907 2.00000
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54 -19.7574 2.00000
55 -19.7493 2.00000
56 -19.7440 2.00000
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59 -19.7148 2.00000
60 -19.7105 2.00000
61 -19.6980 2.00000
62 -19.6890 2.00000
63 -19.6622 2.00000
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95 -9.0204 2.00000
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99 -8.7775 2.00000
100 -8.7586 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57483.43679 57463.77283-68908.87852 -10.28010 318.80344 -147.17111
Hartree 67588.85780 67237.45811-56780.52575 19.94977 308.96073 -40.27113
E(xc) -2610.83968 -2609.09852 -2610.47283 0.76081 -0.14555 -0.33210
Local ************************117802.64325 14.24824 -630.51506 144.01050
n-local -804.67219 -796.33586 -780.32388 -9.06685 -0.64715 -4.03130
augment 337.29593 331.49261 328.80313 -0.33068 0.30088 3.08401
Kinetic 10558.95463 10466.48490 10421.95690 -6.89382 3.59052 46.14113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3539784 -26.9674148 -43.2004985 8.3873710 0.3477971 1.4300035
in kB -12.4990578 -19.4230550 -31.1147977 6.0409338 0.2504979 1.0299480
external PRESSURE = -21.0123035 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.133E+02 0.212E+03 -.899E+03 -.207E+02 -.235E+03 0.914E+03 0.756E+01 0.236E+02 -.143E+02 0.852E-02 0.813E-02 0.687E-01
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.337E+01 -.163E+02 0.886E+01 0.380E-02 -.275E-02 -.198E-01
0.787E+02 0.126E+03 -.993E+03 -.908E+02 -.130E+03 0.102E+04 0.118E+02 0.362E+01 -.286E+02 0.294E-01 0.159E-01 0.913E-01
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 -.514E-03 0.785E-03 -.323E-01
0.452E+02 -.576E+02 -.112E+03 -.564E+02 0.698E+02 0.127E+03 0.110E+02 -.121E+02 -.155E+02 0.106E-01 0.105E-01 0.189E-02
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.138E+02 -.323E-02 0.620E-03 -.231E-01
-.738E+01 0.291E+01 -.489E+03 0.952E+01 -.176E+02 0.479E+03 -.231E+01 0.148E+02 0.102E+02 -.104E-01 -.979E-02 0.643E-01
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 -.705E-03 -.211E-02 -.291E-01
-.604E+02 -.363E+02 0.811E+02 0.756E+02 0.483E+02 -.940E+02 -.151E+02 -.119E+02 0.128E+02 0.193E-02 0.193E-03 -.134E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.255E-02 0.261E-03 -.194E-01
-.106E+03 0.576E+02 -.646E+03 0.125E+03 -.647E+02 0.653E+03 -.192E+02 0.711E+01 -.726E+01 -.148E-01 -.964E-02 0.484E-01
0.444E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.150E+00 0.150E+02 0.370E+01 -.140E-03 -.133E-02 -.256E-01
0.464E+02 0.631E+02 -.180E+03 -.604E+02 -.764E+02 0.164E+03 0.132E+02 0.135E+02 0.174E+02 -.125E-01 0.191E-02 0.223E-01
0.121E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.408E+01 -.138E-02 0.709E-03 -.238E-01
0.252E+02 0.163E+02 -.388E+03 -.350E+02 -.965E+01 0.400E+03 0.981E+01 -.665E+01 -.121E+02 0.718E-02 -.749E-02 0.292E-01
-.360E+02 0.229E+02 0.127E+03 0.458E+02 -.304E+02 -.113E+03 -.973E+01 0.741E+01 -.146E+02 -.684E-02 0.426E-02 -.130E-01
0.528E+02 -.106E+03 -.638E+03 -.704E+02 0.105E+03 0.618E+03 0.175E+02 0.532E+00 0.200E+02 -.510E-02 -.335E-01 0.126E+00
-.233E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.299E-02 0.290E-02 -.161E-01
0.570E+02 -.139E+03 -.819E+03 -.320E+02 0.126E+03 0.814E+03 -.248E+02 0.122E+02 0.412E+01 0.476E-01 -.190E-01 0.107E+00
0.553E+02 0.990E+02 -.912E+03 -.616E+02 -.102E+03 0.924E+03 0.611E+01 0.270E+01 -.124E+02 0.621E-01 0.768E-01 0.123E+00
0.379E+01 -.776E+01 -.494E+03 -.248E+02 0.311E+02 0.487E+03 0.210E+02 -.231E+02 0.708E+01 0.438E-01 0.211E-01 0.834E-01
-.879E+02 -.174E+03 -.944E+03 0.116E+03 0.168E+03 0.970E+03 -.284E+02 0.670E+01 -.258E+02 -.207E-01 -.360E-01 0.554E-01
-.101E+03 0.838E+01 -.923E+03 0.123E+03 0.223E+02 0.933E+03 -.221E+02 -.306E+02 -.103E+02 -.200E-01 0.196E-01 0.772E-01
0.861E+02 -.148E+03 -.689E+03 -.989E+02 0.171E+03 0.662E+03 0.129E+02 -.228E+02 0.271E+02 -.836E-02 0.391E-03 0.709E-01
-.106E+03 0.932E+02 -.911E+03 0.960E+02 -.124E+03 0.929E+03 0.107E+02 0.307E+02 -.182E+02 0.304E-02 0.271E-01 0.143E-01
0.144E+03 -.129E+03 -.861E+03 -.171E+03 0.144E+03 0.845E+03 0.274E+02 -.146E+02 0.163E+02 0.627E-01 -.508E-01 0.369E-01
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.854E-04 0.104E-03 -.536E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.293E-03 -.246E-03 -.501E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.196E-03 -.300E-03 -.540E-02
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.264E-03 -.542E-03 -.496E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.173E-03 -.262E-03 -.535E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.288E-03 -.131E-03 -.529E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.220E-03 -.532E-03 -.549E-02
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.341E-03 -.558E-03 -.520E-02
-.304E+02 0.399E+02 -.274E+02 0.358E+02 -.432E+02 0.229E+02 -.543E+01 0.325E+01 0.458E+01 0.990E-02 -.254E-02 0.570E-02
0.456E+02 0.538E+02 -.952E+02 -.513E+02 -.584E+02 0.918E+02 0.576E+01 0.458E+01 0.335E+01 -.854E-02 -.595E-02 0.785E-02
0.475E+02 -.775E+02 -.145E+03 -.526E+02 0.843E+02 0.145E+03 0.503E+01 -.666E+01 0.516E+00 -.120E-02 -.581E-02 0.965E-02
-.248E+02 0.749E+02 -.161E+03 0.271E+02 -.826E+02 0.161E+03 -.233E+01 0.774E+01 -.366E+00 -.237E-02 0.342E-02 0.146E-01
0.272E+02 -.384E+01 -.197E+03 -.315E+02 0.135E+01 0.204E+03 0.418E+01 0.256E+01 -.648E+01 -.383E-02 -.116E-02 0.134E-01
-.830E+02 -.460E+02 -.153E+03 0.901E+02 0.508E+02 0.154E+03 -.690E+01 -.472E+01 -.619E+00 -.485E-01 -.327E-01 0.717E-03
-.746E+01 -.132E+02 -.195E+03 0.100E+02 0.128E+02 0.203E+03 -.228E+01 0.107E+00 -.793E+01 0.110E-01 -.937E-02 -.215E-01
0.494E+02 -.689E+02 -.203E+03 -.522E+02 0.731E+02 0.210E+03 0.245E+01 -.399E+01 -.734E+01 0.105E-01 -.766E-02 0.178E-01
-----------------------------------------------------------------------------------------------
-.949E+02 -.801E+02 0.473E+02 0.101E-11 0.568E-13 -.165E-11 0.948E+02 0.801E+02 -.485E+02 0.158E+00 -.320E-01 0.128E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.003446 0.092855 0.189726
3.59852 1.21201 7.19910 -0.070064 -0.055943 0.041192
2.96503 0.87077 14.27405 -0.053161 0.065740 0.041440
0.93550 3.87752 3.50982 -0.002213 -0.037248 0.075405
0.86725 3.72603 10.84013 0.138057 0.451629 -0.205055
3.38170 3.61775 5.35951 -0.004907 0.015636 0.020467
3.34512 3.41072 12.59530 -0.168989 0.066287 0.037063
1.21249 6.15458 8.95201 -0.096445 -0.195274 0.305826
3.65594 6.08705 7.18763 -0.020124 0.008090 0.147163
3.11846 5.81654 14.43327 -0.085371 0.051294 -0.488829
1.06302 8.73520 3.43736 0.002408 -0.000901 0.070126
0.81718 8.54004 10.86348 0.274327 -0.148221 0.024343
3.46113 8.49872 5.35635 -0.012733 -0.035683 0.019921
3.32999 8.19809 12.62264 -0.027957 -0.258184 0.191781
6.04509 1.69179 9.06343 0.027757 -0.036896 -0.103374
8.42924 0.96791 7.22369 0.071747 -0.021691 0.005370
7.90876 1.19228 14.45785 0.015097 0.073170 -0.036707
5.77098 3.59982 3.48316 0.047743 -0.013120 0.097223
5.80366 4.14238 10.80307 -0.203440 0.819646 -0.100422
8.20936 3.39079 5.37960 0.029578 0.032855 0.021005
8.12968 3.44453 12.56135 -0.129603 0.000046 0.029290
6.11699 6.61877 9.02632 -0.064458 -0.060702 0.210338
8.49158 5.89577 7.15046 0.049360 0.033391 0.119775
7.89046 6.38934 15.29477 0.456021 0.112006 -0.090147
5.84218 8.47711 3.46119 0.041108 0.002327 0.105101
5.70641 9.01642 10.85556 0.424005 -0.668613 0.683713
8.30775 8.28976 5.30811 -0.000195 0.009953 0.002543
8.15386 8.33452 12.77653 -0.036047 -0.068751 0.073398
9.39648 3.78158 15.24728 -0.142089 0.026748 0.012351
5.28302 2.18257 15.28885 -0.078982 -0.167738 -0.234506
5.76647 4.93237 16.82611 0.139194 0.023299 0.904073
0.65333 0.17188 2.42458 -0.011398 -0.007615 -0.020127
0.74994 0.30361 10.27605 -0.113712 0.019394 -0.110487
2.89341 2.36961 6.29161 -0.000540 0.034236 -0.015788
2.95998 1.84490 12.95276 0.007906 -0.150556 0.105467
1.46045 2.64167 2.52413 0.009258 0.026757 -0.028064
1.47769 2.71859 9.72552 -0.028565 -0.169254 -0.129713
4.03057 4.79419 6.27937 0.019851 -0.099460 -0.056148
3.47458 4.30182 13.97116 -0.086820 0.064572 -0.119587
4.48867 3.03385 4.31613 0.046134 -0.020280 -0.041802
4.32554 3.67707 11.26406 -0.401321 -0.626492 1.328851
2.12600 4.26732 4.55778 -0.060203 0.022977 -0.032087
1.89782 3.96737 12.04729 -0.092048 -0.001718 -0.149935
2.56083 0.70821 8.35057 0.050554 -0.006628 -0.066653
1.47333 0.70777 14.92684 0.077762 0.011303 -0.027667
0.09234 1.43359 7.87808 -0.053544 0.019813 -0.080469
8.73267 2.25108 15.42020 0.000327 0.032359 -0.001970
0.45069 5.09392 2.57366 -0.008058 0.002615 -0.013518
0.64666 5.15975 10.10701 -0.240569 0.155934 -0.448081
2.96019 7.25541 6.28748 -0.017806 0.073945 -0.059523
3.67554 6.71760 13.17642 -0.177942 -0.073071 0.090844
1.57142 7.45479 2.50207 0.006224 -0.017858 -0.024197
1.35941 7.60751 9.65855 -0.030310 0.090608 -0.028699
4.06550 9.69238 6.28906 0.021912 -0.055710 -0.029983
3.64031 9.19705 13.86143 0.001509 0.190801 0.059928
4.59993 7.91068 4.35144 0.037984 0.001664 -0.026712
4.24174 8.50351 11.33393 0.454788 0.211614 -0.528984
2.23129 9.13437 4.50555 -0.045762 0.024063 -0.026534
1.78236 8.43183 12.17280 -0.080797 0.041709 -0.034555
2.65578 5.64968 8.40041 0.073204 0.023660 -0.114100
0.23574 6.28246 7.66394 -0.033656 0.057218 -0.118328
9.00116 5.27184 15.89204 -0.062813 -0.222034 -0.009961
5.39286 9.64919 2.45196 0.006973 -0.012208 -0.030144
5.56414 0.80571 10.34677 0.087923 -0.043528 0.198351
7.92117 1.92295 6.01240 -0.029169 0.047400 -0.010889
7.62899 1.95377 13.02495 -0.047813 -0.040872 0.070890
6.29447 2.33133 2.54012 -0.012405 0.009756 -0.024724
6.37552 3.18754 9.61375 0.073419 -0.085265 0.125494
8.52188 4.35878 6.64657 -0.009032 -0.114351 -0.085709
8.94681 4.18263 13.72946 0.037365 0.019347 0.063725
9.45771 3.23266 4.35854 0.080405 -0.024578 -0.051473
9.17844 3.20512 11.41567 1.257968 -0.312783 -1.910510
6.93539 3.97313 4.56129 -0.071916 0.018092 -0.037781
6.84110 4.25698 12.05505 -0.015134 -0.008021 -0.029238
7.34988 0.97375 8.43341 -0.065044 0.018206 0.024560
6.48529 1.00162 15.27242 0.144352 0.162660 0.130159
4.90850 1.83569 7.92020 0.039413 0.006214 0.027958
3.85264 1.45387 15.52765 -0.293427 -0.068271 0.023946
5.35614 4.78866 2.48025 -0.009010 0.013010 -0.052395
5.68422 5.66589 10.26642 -0.176400 0.082214 -0.379868
8.00619 6.80270 5.89388 -0.032627 0.059794 -0.048804
8.07712 6.98795 13.74789 -0.180427 0.130506 -0.142473
6.33458 7.19421 2.52223 0.007349 0.001775 -0.026724
6.27448 8.11851 9.63065 -0.010516 0.091302 -0.112997
8.62408 9.22829 6.60010 0.009636 -0.054335 -0.034801
8.62760 9.53609 13.90727 -0.198886 0.059190 0.113541
9.55504 8.15649 4.28762 0.085628 -0.022038 -0.037930
9.08290 8.09782 11.38952 -0.816113 0.245318 1.859171
7.03777 8.88650 4.49301 -0.086878 0.047360 -0.056463
6.71777 8.84560 12.16633 -0.028345 -0.026556 -0.011845
7.51958 6.08489 8.43223 0.000852 -0.014999 -0.060796
6.44473 5.68332 15.50961 -0.134725 0.002338 0.004681
5.02470 6.66391 7.83341 -0.027383 0.017271 -0.100007
3.93665 5.98678 15.84293 0.210315 -0.514127 -1.033241
5.36394 3.41616 16.31584 -0.072626 0.043450 0.131184
5.28222 2.65602 13.70592 -0.018315 0.249282 -0.111482
8.08886 7.60036 16.37222 0.146522 0.234592 0.254028
1.17855 3.56610 15.75940 -0.024534 0.074646 0.004718
1.57408 6.31785 14.64045 0.112057 -0.058510 0.076029
6.95488 4.54270 17.94084 0.274216 -0.173386 -0.204159
4.78342 5.75206 17.94268 -0.130305 -0.112169 -0.144399
0.96103 1.11568 2.52083 0.002127 -0.016346 -0.004102
1.90207 2.92574 1.70741 0.006705 -0.015752 0.010070
0.89076 5.98822 2.57460 0.007292 0.002545 0.002188
2.00258 7.70348 1.66802 -0.001124 -0.010072 0.026897
5.72800 0.84158 2.53904 0.005437 -0.011651 -0.019035
6.67070 2.59686 1.68494 0.004088 -0.010978 0.012032
5.73064 5.71084 2.54542 0.014678 0.013607 0.001669
6.72419 7.44694 1.66909 0.009519 -0.016249 0.021175
5.97799 2.23469 13.15313 -0.024038 -0.014282 0.089331
0.79034 0.15300 14.49726 0.067415 0.046213 0.018976
7.49436 8.36094 16.28557 -0.055375 0.122469 0.041420
1.43958 2.62085 15.79020 -0.022587 0.035892 -0.017132
1.09420 5.99397 15.42787 -0.046274 0.061239 -0.064784
7.73936 5.10661 17.99415 0.144971 0.076970 -0.052069
5.07457 5.72538 18.87156 0.299163 -0.234749 -0.306645
3.63628 6.43923 16.63656 -0.273087 0.252846 0.459412
-----------------------------------------------------------------------------------
total drift: 0.015464 0.004145 0.069311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2540770695 eV
energy without entropy= -846.2664496837 energy(sigma->0) = -846.25820127
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.980 0.498 2.108
4 0.627 0.983 0.503 2.113
5 0.622 0.991 0.525 2.138
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.466 1.991
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.627 0.978 0.494 2.100
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.627 1.000 0.529 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.943 0.467 2.029
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.234
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.909
29 0.622 0.951 0.469 2.042
30 0.622 0.967 0.491 2.080
31 0.603 0.902 0.439 1.944
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.980 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.992 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.236 3.002 0.006 4.244
44 1.235 2.991 0.006 4.232
45 1.238 2.969 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.238 2.986 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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.195
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.024 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.241 2.947 0.006 4.194
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.225
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 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.944 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.995 0.005 4.232
90 1.229 2.979 0.004 4.212
91 1.231 3.007 0.005 4.244
92 1.240 2.975 0.006 4.221
93 1.231 3.007 0.005 4.242
94 1.237 2.996 0.009 4.243
95 1.227 2.998 0.004 4.229
96 1.244 2.984 0.010 4.238
97 1.244 2.961 0.011 4.215
98 1.245 2.957 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.243 2.950 0.010 4.204
101 1.244 2.943 0.010 4.198
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 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.154 0.006 0.000 0.160
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.10 239.22 16.05 363.36
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1201.932
User time (sec): 881.494
System time (sec): 320.439
Elapsed time (sec): 1203.786
Maximum memory used (kb): 967836.
Average memory used (kb): N/A
Minor page faults: 443704
Major page faults: 0
Voluntary context switches: 48168