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 2025.07.03 22:39:16
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = strcuture opt. SiCO V1 Si33C6O61H21
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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 = 0.77 1.11 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: strcuture opt. SiCO V1 Si33C6O61H21
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 0.707 0.874 0.113- 41 1.09 40 1.09 8 1.83 7 1.86
2 0.387 0.364 0.302- 43 1.09 42 1.09 12 1.90 26 1.93
3 0.105 0.362 0.251- 45 1.08 44 1.09 67 1.57 11 1.94
4 0.212 0.097 0.128- 47 1.09 46 1.09 87 1.74 13 1.92 14 1.98
5 0.460 0.521 0.880- 48 1.09 49 1.09 15 1.92 16 1.94
6 0.994 0.613 0.931- 51 1.07 50 1.09 18 1.83 17 1.93
7 0.857 0.827 0.069- 58 1.43 115 1.79 65 1.82 1 1.86
8 0.732 0.031 0.095- 64 1.73 1 1.83 73 1.83 88 1.84
9 0.609 0.417 0.098- 85 1.76 112 1.82 75 1.82 63 1.85
10 0.417 0.022 0.350- 76 1.81 111 1.82 108 1.83 101 1.84 14 2.51
11 0.093 0.212 0.331- 105 1.85 68 1.86 87 1.87 3 1.94
12 0.297 0.327 0.439- 59 1.39 96 1.76 105 1.77 2 1.90 93 2.14
13 0.128 0.043 0.992- 116 1.75 98 1.77 97 1.92 4 1.92
14 0.216 0.990 0.266- 87 1.70 76 1.83 108 1.83 66 1.91 4 1.98 10 2.51
15 0.581 0.531 0.762- 109 1.83 80 1.88 110 1.90 5 1.92
16 0.483 0.620 0.016- 112 1.81 86 1.81 114 1.84 5 1.94
17 0.976 0.694 0.783- 78 1.79 121 1.85 89 1.92 6 1.93
18 0.116 0.510 0.908- 91 1.80 6 1.83 61 1.89 33 2.32
19 0.123 0.275 0.819- 54 1.43 62 1.65 61 1.70 98 1.77 36 2.59
20 0.647 0.206 0.945- 104 1.80 63 1.82 64 1.84 120 1.93
21 0.091 0.842 0.468- 99 1.88 83 1.89 106 1.90 66 1.93
22 0.890 0.372 0.378- 60 1.42 71 1.83 72 1.86 68 1.89 67 2.08
23 0.485 0.989 0.703- 84 1.81 70 1.85 69 1.86 74 1.96 39 2.58
24 0.709 0.514 0.477- 56 1.43 71 1.83 103 1.85 107 1.88
25 0.727 0.934 0.845- 102 1.71 118 1.87 74 1.90 73 1.90 81 2.06 39 2.66
26 0.524 0.264 0.306- 75 1.82 111 1.83 79 1.86 2 1.93
27 0.997 0.936 0.696- 77 1.75 78 1.80 106 1.85 81 1.90
28 0.502 0.340 0.570- 59 1.53 113 1.76 93 1.78 80 1.86 79 1.86
29 0.875 0.181 0.781- 57 1.41 82 1.79 81 1.89 120 1.90 39 2.58
30 0.314 0.799 0.608- 84 1.78 83 1.85 94 1.86 90 1.94
31 0.737 0.612 0.977- 86 1.79 85 1.79 115 1.80 110 1.84
32 0.965 0.017 0.172- 116 1.77 88 1.77 65 1.81 87 1.84
33 0.194 0.588 0.736- 89 1.81 90 1.84 95 1.88 18 2.32
34 0.234 0.643 0.096- 91 1.78 114 1.81 100 1.81 92 1.83
35 0.472 0.601 0.518- 93 1.78 107 1.83 109 1.86 94 1.87
36 0.276 0.361 0.675- 62 1.68 95 1.69 117 1.84 113 1.84 19 2.59
37 0.216 0.029 0.774- 98 1.70 77 1.77 70 1.83 97 1.93
38 0.106 0.612 0.318- 53 1.43 100 1.83 99 1.86 67 1.91
39 0.679 0.106 0.693- 69 1.63 82 1.74 102 1.76 104 1.84 29 2.58 23 2.58 25 2.66
40 0.688 0.851 0.205- 1 1.09
41 0.640 0.841 0.053- 1 1.09
42 0.414 0.456 0.305- 2 1.09
43 0.336 0.347 0.223- 2 1.09
44 0.059 0.357 0.167- 3 1.09
45 0.197 0.384 0.237- 3 1.08
46 0.173 0.180 0.156- 4 1.09
47 0.303 0.113 0.102- 4 1.09
48 0.453 0.430 0.909- 5 1.09
49 0.377 0.545 0.839- 5 1.09
50 0.914 0.564 0.951- 6 1.09
51 0.014 0.673 0.000- 6 1.07
52 0.102 0.766 0.987- 92 1.05
53 0.028 0.682 0.249- 38 1.43
54 0.080 0.274 0.702- 19 1.43
55 0.626 0.112 0.479- 119 1.05
56 0.674 0.484 0.594- 24 1.43
57 0.988 0.227 0.760- 29 1.41
58 0.891 0.905 0.977- 7 1.43
59 0.373 0.323 0.534- 12 1.39 28 1.53
60 0.920 0.398 0.259- 22 1.42
61 0.038 0.363 0.904- 19 1.70 18 1.89
62 0.252 0.341 0.820- 19 1.65 36 1.68
63 0.568 0.345 0.959- 20 1.82 9 1.85
64 0.611 0.121 0.078- 8 1.73 20 1.84
65 0.953 0.860 0.193- 32 1.81 7 1.82
66 0.078 0.905 0.311- 14 1.91 21 1.93
67 0.045 0.457 0.331- 3 1.57 38 1.91 22 2.08
68 0.955 0.223 0.417- 11 1.86 22 1.89
69 0.578 0.073 0.597- 39 1.63 119 1.70 23 1.86
70 0.359 0.089 0.731- 37 1.83 23 1.85
71 0.730 0.378 0.394- 22 1.83 24 1.83
72 0.947 0.491 0.474- 103 1.51 22 1.86
73 0.808 0.032 0.953- 8 1.83 25 1.90
74 0.562 0.961 0.854- 25 1.90 23 1.96
75 0.645 0.316 0.216- 26 1.82 9 1.82
76 0.274 0.080 0.386- 105 1.46 10 1.81 14 1.83
77 0.116 0.025 0.655- 27 1.75 37 1.77
78 0.055 0.830 0.798- 17 1.79 27 1.80
79 0.582 0.251 0.459- 26 1.86 28 1.86
80 0.605 0.386 0.687- 28 1.86 15 1.88
81 0.874 0.015 0.777- 102 1.50 29 1.89 27 1.90 25 2.06
82 0.771 0.226 0.671- 39 1.74 29 1.79
83 0.216 0.915 0.549- 30 1.85 21 1.89
84 0.461 0.848 0.634- 30 1.78 23 1.81
85 0.744 0.488 0.073- 9 1.76 31 1.79
86 0.616 0.708 0.007- 31 1.79 16 1.81
87 0.102 0.081 0.233- 14 1.70 4 1.74 32 1.84 11 1.87
88 0.831 0.086 0.210- 32 1.77 8 1.84
89 0.056 0.610 0.661- 33 1.81 17 1.92
90 0.253 0.737 0.755- 33 1.84 30 1.94
91 0.224 0.505 0.023- 34 1.78 18 1.80
92 0.101 0.730 0.072- 52 1.05 34 1.83
93 0.417 0.455 0.506- 35 1.78 28 1.78 12 2.14
94 0.337 0.691 0.488- 30 1.86 35 1.87
95 0.315 0.503 0.662- 36 1.69 33 1.88
96 0.179 0.420 0.476- 117 1.48 12 1.76
97 0.202 0.921 0.904- 13 1.92 37 1.93
98 0.154 0.129 0.865- 37 1.70 13 1.77 19 1.77
99 0.120 0.679 0.467- 38 1.86 21 1.88
100 0.252 0.613 0.251- 34 1.81 38 1.83
101 0.506 0.975 0.478- 119 1.47 10 1.84
102 0.768 0.979 0.707- 81 1.50 25 1.71 39 1.76
103 0.855 0.585 0.483- 72 1.51 24 1.85
104 0.587 0.122 0.825- 20 1.80 39 1.84
105 0.223 0.191 0.426- 76 1.46 12 1.77 11 1.85
106 0.952 0.866 0.557- 27 1.85 21 1.90
107 0.593 0.612 0.412- 35 1.83 24 1.88
108 0.351 0.903 0.265- 10 1.83 14 1.83
109 0.533 0.648 0.662- 15 1.83 35 1.86
110 0.732 0.570 0.822- 31 1.84 15 1.90
111 0.493 0.118 0.247- 10 1.82 26 1.83
112 0.498 0.524 0.141- 16 1.81 9 1.82
113 0.390 0.254 0.631- 28 1.76 36 1.84
114 0.360 0.722 0.037- 34 1.81 16 1.84
115 0.875 0.682 0.011- 7 1.79 31 1.80
116 0.977 0.028 0.018- 13 1.75 32 1.77
117 0.141 0.361 0.585- 96 1.48 36 1.84
118 0.764 0.775 0.864- 121 1.50 25 1.87
119 0.626 0.021 0.465- 55 1.05 101 1.47 69 1.70
120 0.814 0.230 0.930- 29 1.90 20 1.93
121 0.819 0.726 0.754- 118 1.50 17 1.85
LATTYP: Found a simple cubic cell.
ALAT = 11.3779099400
Lattice vectors:
A1 = ( 11.3779099400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.3779099400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.3779099400)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1472.9482
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
position of ions in fractional coordinates (direct lattice)
0.706595770 0.873705700 0.113461690
0.386627160 0.364158670 0.302441000
0.105367830 0.361770690 0.251337020
0.212326130 0.096723930 0.128137570
0.459935450 0.520719850 0.879837200
0.993981920 0.612989860 0.930759780
0.856980580 0.827354410 0.068886620
0.732373010 0.030891160 0.094546790
0.608673550 0.417449940 0.098002990
0.417361660 0.021585790 0.350342580
0.093188100 0.212097520 0.331358200
0.297163910 0.327252100 0.438699250
0.128079120 0.043294170 0.992177150
0.215599650 0.990129330 0.266174400
0.580710610 0.531422270 0.762223000
0.483228230 0.620360940 0.016100560
0.976388580 0.694201720 0.783149550
0.115573470 0.510362990 0.907818530
0.122849000 0.274735080 0.819472920
0.646792460 0.206142810 0.945392440
0.091205490 0.841634490 0.468349180
0.890023930 0.371511240 0.377574950
0.484562550 0.988988010 0.702547730
0.709014120 0.513675630 0.477243920
0.727002700 0.933777180 0.844767590
0.523619450 0.264340190 0.306306780
0.997480810 0.936198330 0.695885970
0.501949230 0.340420120 0.569946650
0.874595300 0.181078960 0.781351290
0.314173510 0.799148410 0.608482310
0.736874370 0.612366180 0.977449780
0.965495820 0.017378160 0.171902730
0.193819650 0.587638520 0.736113500
0.234064990 0.643204440 0.095781680
0.471921780 0.600926800 0.517924990
0.275808290 0.360811750 0.674876770
0.216312720 0.028854640 0.773904610
0.106496450 0.612164160 0.318402330
0.679171620 0.105779890 0.693437090
0.687622530 0.851373230 0.204733160
0.639632700 0.841316410 0.053295060
0.413540460 0.456473330 0.304817900
0.335502300 0.347080690 0.223336650
0.058859050 0.356932640 0.167284630
0.196718680 0.384238410 0.236599990
0.173364400 0.179669610 0.155891680
0.302690670 0.113292250 0.102078060
0.453487330 0.429975890 0.908783660
0.376605540 0.545398480 0.838802730
0.913891700 0.564081280 0.951147730
0.013854640 0.673430310 0.000146390
0.102137780 0.765793520 0.986704760
0.028300200 0.681941270 0.248802170
0.079587390 0.274133420 0.701649330
0.625870600 0.112386510 0.479180680
0.674234920 0.484325820 0.594124020
0.988003170 0.226871520 0.760198070
0.891074710 0.905299490 0.976564270
0.373218530 0.323310230 0.534247360
0.920135310 0.398494020 0.259053500
0.038213020 0.363210100 0.904446240
0.252331460 0.340734710 0.819710160
0.567832080 0.344842820 0.958714260
0.610852310 0.121341640 0.077931420
0.953035120 0.860474990 0.192893340
0.078242030 0.904872750 0.311081290
0.045363030 0.456519730 0.331395300
0.954666650 0.223151070 0.416839510
0.577931770 0.072615460 0.597247160
0.359355930 0.088577840 0.730921910
0.730392190 0.377568640 0.393755540
0.947375880 0.490541240 0.474005560
0.808490080 0.031800130 0.953120190
0.562412280 0.960638800 0.853595010
0.644894600 0.315746640 0.216086500
0.273982930 0.079757340 0.385988190
0.116421810 0.024537380 0.654932570
0.055036560 0.829517550 0.797929400
0.581949220 0.250564500 0.458666380
0.605479480 0.386481470 0.687396840
0.873889210 0.015014000 0.776759250
0.771483520 0.226071580 0.671285810
0.216093120 0.915003850 0.549120640
0.461114490 0.847860320 0.633843920
0.744090140 0.487729540 0.073175870
0.615536940 0.707853740 0.007366250
0.101555690 0.081139610 0.232639940
0.831026430 0.086421540 0.210460230
0.055875410 0.609730350 0.660596910
0.253376710 0.736645920 0.754546030
0.223883540 0.505262730 0.023162510
0.100520620 0.730007930 0.072011390
0.417495090 0.455134630 0.505513310
0.337306850 0.690717870 0.488069100
0.315360440 0.503370190 0.662460980
0.179480320 0.420281570 0.475624960
0.202270400 0.920774610 0.903551840
0.153568760 0.128959120 0.865264870
0.119584550 0.678526420 0.466795010
0.252182160 0.613100150 0.251178830
0.505597040 0.974957440 0.477602320
0.767650210 0.979392660 0.707068420
0.854951010 0.585099820 0.483147600
0.586692610 0.122352050 0.824974940
0.223383160 0.190807610 0.426033760
0.951938630 0.866191090 0.556512690
0.592825080 0.611667640 0.411766170
0.351030270 0.902997360 0.264531420
0.532940940 0.647924860 0.661768740
0.732031730 0.569906720 0.821530350
0.492855360 0.117973570 0.247369370
0.497550870 0.523749280 0.141191540
0.389554710 0.253832450 0.631301270
0.359585610 0.722069480 0.037409320
0.874635530 0.682049650 0.010700790
0.977212190 0.028364580 0.017600200
0.141439020 0.360539510 0.584785210
0.764326190 0.774803270 0.864020740
0.625711620 0.020808430 0.465045400
0.814354650 0.230254920 0.929554200
0.819115980 0.725726850 0.754271780
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
118 118
119 119
120 120
121 121
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043944802 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043944802 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043944802 0.000000000 0.000000000 0.500000000
Length of vectors
0.043944802 0.043944802 0.043944802
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043945 0.000000 0.000000 1.000000
0.000000 0.043945 0.000000 1.000000
0.000000 0.000000 0.043945 1.000000
0.043945 0.043945 0.000000 1.000000
0.000000 0.043945 0.043945 1.000000
0.043945 0.000000 0.043945 1.000000
0.043945 0.043945 0.043945 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 332
number of dos NEDOS = 301 number of ions NIONS = 121
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 175616
max r-space proj IRMAX = 1364 max aug-charges IRDMAX= 4185
dimension x,y,z NGX = 56 NGY = 56 NGZ = 56
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 112
ions per type = 6 33 21 61
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = strcuture opt. SiCO V1 Si33C6O61H21
POSCAR = strcuture opt. SiCO V1 Si33C6O61H21
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. 18.55 18.55 18.55*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.296E-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 = 12.01 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 543.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.75E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.17 82.15
Fermi-wavevector in a.u.,A,eV,Ry = 1.173849 2.218253 18.747764 1.377922
Thomas-Fermi vector in A = 2.310256
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 60
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 : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04394480 0.00000000 0.00000000 0.125
0.00000000 0.04394480 0.00000000 0.125
0.00000000 0.00000000 0.04394480 0.125
0.04394480 0.04394480 0.00000000 0.125
0.00000000 0.04394480 0.04394480 0.125
0.04394480 0.00000000 0.04394480 0.125
0.04394480 0.04394480 0.04394480 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.70659577 0.87370570 0.11346169
0.38662716 0.36415867 0.30244100
0.10536783 0.36177069 0.25133702
0.21232613 0.09672393 0.12813757
0.45993545 0.52071985 0.87983720
0.99398192 0.61298986 0.93075978
0.85698058 0.82735441 0.06888662
0.73237301 0.03089116 0.09454679
0.60867355 0.41744994 0.09800299
0.41736166 0.02158579 0.35034258
0.09318810 0.21209752 0.33135820
0.29716391 0.32725210 0.43869925
0.12807912 0.04329417 0.99217715
0.21559965 0.99012933 0.26617440
0.58071061 0.53142227 0.76222300
0.48322823 0.62036094 0.01610056
0.97638858 0.69420172 0.78314955
0.11557347 0.51036299 0.90781853
0.12284900 0.27473508 0.81947292
0.64679246 0.20614281 0.94539244
0.09120549 0.84163449 0.46834918
0.89002393 0.37151124 0.37757495
0.48456255 0.98898801 0.70254773
0.70901412 0.51367563 0.47724392
0.72700270 0.93377718 0.84476759
0.52361945 0.26434019 0.30630678
0.99748081 0.93619833 0.69588597
0.50194923 0.34042012 0.56994665
0.87459530 0.18107896 0.78135129
0.31417351 0.79914841 0.60848231
0.73687437 0.61236618 0.97744978
0.96549582 0.01737816 0.17190273
0.19381965 0.58763852 0.73611350
0.23406499 0.64320444 0.09578168
0.47192178 0.60092680 0.51792499
0.27580829 0.36081175 0.67487677
0.21631272 0.02885464 0.77390461
0.10649645 0.61216416 0.31840233
0.67917162 0.10577989 0.69343709
0.68762253 0.85137323 0.20473316
0.63963270 0.84131641 0.05329506
0.41354046 0.45647333 0.30481790
0.33550230 0.34708069 0.22333665
0.05885905 0.35693264 0.16728463
0.19671868 0.38423841 0.23659999
0.17336440 0.17966961 0.15589168
0.30269067 0.11329225 0.10207806
0.45348733 0.42997589 0.90878366
0.37660554 0.54539848 0.83880273
0.91389170 0.56408128 0.95114773
0.01385464 0.67343031 0.00014639
0.10213778 0.76579352 0.98670476
0.02830020 0.68194127 0.24880217
0.07958739 0.27413342 0.70164933
0.62587060 0.11238651 0.47918068
0.67423492 0.48432582 0.59412402
0.98800317 0.22687152 0.76019807
0.89107471 0.90529949 0.97656427
0.37321853 0.32331023 0.53424736
0.92013531 0.39849402 0.25905350
0.03821302 0.36321010 0.90444624
0.25233146 0.34073471 0.81971016
0.56783208 0.34484282 0.95871426
0.61085231 0.12134164 0.07793142
0.95303512 0.86047499 0.19289334
0.07824203 0.90487275 0.31108129
0.04536303 0.45651973 0.33139530
0.95466665 0.22315107 0.41683951
0.57793177 0.07261546 0.59724716
0.35935593 0.08857784 0.73092191
0.73039219 0.37756864 0.39375554
0.94737588 0.49054124 0.47400556
0.80849008 0.03180013 0.95312019
0.56241228 0.96063880 0.85359501
0.64489460 0.31574664 0.21608650
0.27398293 0.07975734 0.38598819
0.11642181 0.02453738 0.65493257
0.05503656 0.82951755 0.79792940
0.58194922 0.25056450 0.45866638
0.60547948 0.38648147 0.68739684
0.87388921 0.01501400 0.77675925
0.77148352 0.22607158 0.67128581
0.21609312 0.91500385 0.54912064
0.46111449 0.84786032 0.63384392
0.74409014 0.48772954 0.07317587
0.61553694 0.70785374 0.00736625
0.10155569 0.08113961 0.23263994
0.83102643 0.08642154 0.21046023
0.05587541 0.60973035 0.66059691
0.25337671 0.73664592 0.75454603
0.22388354 0.50526273 0.02316251
0.10052062 0.73000793 0.07201139
0.41749509 0.45513463 0.50551331
0.33730685 0.69071787 0.48806910
0.31536044 0.50337019 0.66246098
0.17948032 0.42028157 0.47562496
0.20227040 0.92077461 0.90355184
0.15356876 0.12895912 0.86526487
0.11958455 0.67852642 0.46679501
0.25218216 0.61310015 0.25117883
0.50559704 0.97495744 0.47760232
0.76765021 0.97939266 0.70706842
0.85495101 0.58509982 0.48314760
0.58669261 0.12235205 0.82497494
0.22338316 0.19080761 0.42603376
0.95193863 0.86619109 0.55651269
0.59282508 0.61166764 0.41176617
0.35103027 0.90299736 0.26453142
0.53294094 0.64792486 0.66176874
0.73203173 0.56990672 0.82153035
0.49285536 0.11797357 0.24736937
0.49755087 0.52374928 0.14119154
0.38955471 0.25383245 0.63130127
0.35958561 0.72206948 0.03740932
0.87463553 0.68204965 0.01070079
0.97721219 0.02836458 0.01760020
0.14143902 0.36053951 0.58478521
0.76432619 0.77480327 0.86402074
0.62571162 0.02080843 0.46504540
0.81435465 0.23025492 0.92955420
0.81911598 0.72572685 0.75427178
position of ions in cartesian coordinates (Angst):
8.03958304 9.94094477 1.29095689
4.39900901 4.14336455 3.44114646
1.19886568 4.11619433 2.85968998
2.41582759 1.10051616 1.45793773
5.23310413 5.92470356 10.01070842
11.30943677 6.97454342 10.59010095
9.75064786 9.41356397 0.78378576
8.33287415 0.35147684 1.07574486
6.92543283 4.74970782 1.11506919
4.74870338 0.24560117 3.98616632
1.06028581 2.41322648 3.77016376
3.38110421 3.72344492 4.99148056
1.45727269 0.49259717 11.28890226
2.45307340 11.26560235 3.02850835
6.60727302 6.04647473 8.67250465
5.49812728 7.05841091 0.18319072
11.10926133 7.89856465 8.91060505
1.31498453 5.80686414 10.32907748
1.39776486 3.12591100 9.32388908
7.35914636 2.34547433 10.75659004
1.03772785 9.57604143 5.32883479
10.12661212 4.22702143 4.29601378
5.51330905 11.25261651 7.99352480
8.06709880 5.84455506 5.43003834
8.27177125 10.62443266 9.61168956
5.95769494 3.00763888 3.48513096
11.34924682 10.65198028 7.91772790
5.71113313 3.87326947 6.48480165
9.95106656 2.06030010 8.89014461
3.57463790 9.09263864 6.92325692
8.38409022 6.96744725 11.12133557
10.98532449 0.19772714 1.95589378
2.20526252 6.68609816 8.37543311
2.66317038 7.31832219 1.08979533
5.36948351 6.83729101 5.89290389
3.13812188 4.10528360 7.67868711
2.46118665 0.32830550 8.80541695
1.21170702 6.96514868 3.62275304
7.72755353 1.20355406 7.88986476
7.82370722 9.68684794 2.32943546
7.27768326 9.57242234 0.60638639
4.70522611 5.19371244 3.46819061
3.81731495 3.94905283 2.54110429
0.66969297 4.06114743 1.90334945
2.23824742 4.37183002 2.69201338
1.97252453 2.04426464 1.77372150
3.44398718 1.28902902 1.16143497
5.15973800 4.89222695 10.34005864
4.28498392 6.20549479 9.54382192
10.39817746 6.41806600 10.82207321
0.15763685 7.66222942 0.00166561
1.16211446 8.71312970 11.22663790
0.32199713 7.75906635 2.83084868
0.90553816 3.11906536 7.98330289
7.12109932 1.27872359 5.45207462
7.67138420 5.51061556 6.75988959
11.24141109 2.58132372 8.64946518
10.13856780 10.30041607 11.11126031
4.24644682 3.67859468 6.07861835
10.46921669 4.53402907 2.94748739
0.43478430 4.13257181 10.29070786
2.87100463 3.87684884 9.32658838
6.46074227 3.92359055 10.90816451
6.95022257 1.38061425 0.88669668
10.84354777 9.79040694 2.19472305
0.89023077 10.29556066 3.53945490
0.51613647 5.19424037 3.77058588
10.86211117 2.53899278 4.74276240
6.57565563 0.82621216 6.79542440
4.08871941 1.00783069 8.31636367
8.31033656 4.29594198 4.48011507
10.77915744 5.58133405 5.39319257
9.19892732 0.36181902 10.84451568
6.39907627 10.93006175 9.71212715
7.33755268 3.59253683 2.45861274
3.11735310 0.90747183 4.39173886
1.32463687 0.27918410 7.45176380
0.62620102 9.43817598 9.07876885
6.62136581 2.85090032 5.21866476
6.88909099 4.39735136 7.82113934
9.94303273 0.17082794 8.83789679
8.77787001 2.57222208 7.63782949
2.45868806 10.41083140 6.24784519
5.24651914 9.64687836 7.21181904
8.46619060 5.54934278 0.83258846
7.00352387 8.05389610 0.08381253
1.15549149 0.92319918 2.64695629
9.45534388 0.98329650 2.39459754
0.63574538 6.93745701 7.51621215
2.88289739 8.38149094 8.58515677
2.54732676 5.74883384 0.26354095
1.14371456 8.30596448 0.81933911
4.75022153 5.17848083 5.75168491
3.83784696 7.85892572 5.55320626
3.58814268 5.72730069 7.53742137
2.04211092 4.78192585 5.41161796
2.30141439 10.47649059 10.28053146
1.74729152 1.46728525 9.84490577
1.36062224 7.72021250 5.31115158
2.86930590 6.97579829 2.85789011
5.75263759 11.09297795 5.43411618
8.73425495 11.14344148 8.04496080
9.72755559 6.65721306 5.49720988
6.67533568 1.39211061 9.38649057
2.54163348 2.17099180 4.84737375
10.83107200 9.85544421 6.33195127
6.74511037 6.95949932 4.68503840
3.99399080 10.27422264 3.00981467
6.06375402 7.37203070 7.52954512
8.32899110 6.48434733 9.34729834
5.60766390 1.34229265 2.81454641
5.66108899 5.95917214 1.60646463
4.43231841 2.88808276 7.18288900
4.09133269 8.21564151 0.42563987
9.95152429 7.76029949 0.12175262
11.11863229 0.32272964 0.20025349
1.60928043 4.10218607 6.65363345
8.69643455 8.81564183 9.83075017
7.11929046 0.23675644 5.29124468
9.26565387 2.61981974 10.57638397
9.31982785 8.25725474 8.58203638
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26865
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 26806
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 26806
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 26806
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 26700
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 26700
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 26700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 26632
maximum and minimum number of plane-waves per node : 26865 26632
maximum number of plane-waves: 26865
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 18
IXMIN= -19 IYMIN= -19 IZMIN= -19
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 382548. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11658. kBytes
fftplans : 12713. kBytes
grid : 32714. kBytes
one-center: 371. kBytes
wavefun : 295092. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 37
(NGX =112 NGY =112 NGZ =112)
gives a total of 50653 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 543.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1290
Maximum index for augmentation-charges 992 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.156
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.3083363E+04 (-0.2360167E+05)
number of electron 543.0000000 magnetization
augmentation part 543.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -13364.19756161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1523.53981708
PAW double counting = 24743.55033204 -24276.29381076
entropy T*S EENTRO = -0.01244600
eigenvalues EBANDS = -177.04887224
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3083.36317483 eV
energy without entropy = 3083.37562083 energy(sigma->0) = 3083.36732349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 6552
total energy-change (2. order) :-0.3561017E+04 (-0.3444520E+04)
number of electron 543.0000000 magnetization
augmentation part 543.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -13364.19756161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1523.53981708
PAW double counting = 24743.55033204 -24276.29381076
entropy T*S EENTRO = 0.00445860
eigenvalues EBANDS = -3738.08298176
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.65403009 eV
energy without entropy = -477.65848870 energy(sigma->0) = -477.65551630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) :-0.3288623E+03 (-0.3231271E+03)
number of electron 543.0000000 magnetization
augmentation part 543.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -13364.19756161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1523.53981708
PAW double counting = 24743.55033204 -24276.29381076
entropy T*S EENTRO = -0.01251488
eigenvalues EBANDS = -4066.92830393
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -806.51632574 eV
energy without entropy = -806.50381086 energy(sigma->0) = -806.51215411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.1003952E+02 (-0.9952013E+01)
number of electron 543.0000000 magnetization
augmentation part 543.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -13364.19756161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1523.53981708
PAW double counting = 24743.55033204 -24276.29381076
entropy T*S EENTRO = -0.01671133
eigenvalues EBANDS = -4076.96362411
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.55584237 eV
energy without entropy = -816.53913105 energy(sigma->0) = -816.55027193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) :-0.2489534E+00 (-0.2477488E+00)
number of electron 543.0000087 magnetization
augmentation part 40.3738901 magnetization
Broyden mixing:
rms(total) = 0.62507E+01 rms(broyden)= 0.62424E+01
rms(prec ) = 0.76939E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -13364.19756161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1523.53981708
PAW double counting = 24743.55033204 -24276.29381076
entropy T*S EENTRO = -0.01739651
eigenvalues EBANDS = -4077.21189237
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.80479582 eV
energy without entropy = -816.78739931 energy(sigma->0) = -816.79899698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 6024
total energy-change (2. order) : 0.8320002E+02 (-0.4130477E+02)
number of electron 543.0000034 magnetization
augmentation part 30.1826374 magnetization
Broyden mixing:
rms(total) = 0.33378E+01 rms(broyden)= 0.33332E+01
rms(prec ) = 0.38012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14318.69450204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1586.85364191
PAW double counting = 34711.83309986 -34256.03572131
entropy T*S EENTRO = 0.02048436
eigenvalues EBANDS = -3091.40749566
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.60477657 eV
energy without entropy = -733.62526093 energy(sigma->0) = -733.61160469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 7800
total energy-change (2. order) : 0.6688260E+00 (-0.5204139E+01)
number of electron 543.0000081 magnetization
augmentation part 31.2238158 magnetization
Broyden mixing:
rms(total) = 0.19149E+01 rms(broyden)= 0.19116E+01
rms(prec ) = 0.23046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9359
1.1352 0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14269.14910248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1585.52257323
PAW double counting = 41794.61640739 -41333.80082236
entropy T*S EENTRO = -0.03198652
eigenvalues EBANDS = -3143.91873612
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.93595055 eV
energy without entropy = -732.90396403 energy(sigma->0) = -732.92528838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.3889802E+01 (-0.1726978E+01)
number of electron 543.0000055 magnetization
augmentation part 31.0511385 magnetization
Broyden mixing:
rms(total) = 0.10160E+01 rms(broyden)= 0.10140E+01
rms(prec ) = 0.12125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
1.6013 0.9328 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14313.58934653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1588.53374290
PAW double counting = 45568.04626054 -45105.81387086
entropy T*S EENTRO = -0.00166972
eigenvalues EBANDS = -3100.04698110
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -729.04614846 eV
energy without entropy = -729.04447874 energy(sigma->0) = -729.04559189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) :-0.4071842E+00 (-0.8477043E+00)
number of electron 543.0000058 magnetization
augmentation part 31.1258504 magnetization
Broyden mixing:
rms(total) = 0.11196E+01 rms(broyden)= 0.11163E+01
rms(prec ) = 0.16625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
1.7266 0.9646 0.4547 0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14348.42190529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1591.75887173
PAW double counting = 48742.34711067 -48278.94133213
entropy T*S EENTRO = -0.01950092
eigenvalues EBANDS = -3070.00229308
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -729.45333271 eV
energy without entropy = -729.43383179 energy(sigma->0) = -729.44683240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 7928
total energy-change (2. order) : 0.7483045E+00 (-0.3067439E+00)
number of electron 543.0000064 magnetization
augmentation part 31.0550169 magnetization
Broyden mixing:
rms(total) = 0.43766E+00 rms(broyden)= 0.43110E+00
rms(prec ) = 0.55845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
2.0005 1.1073 0.8916 0.4644 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14365.77199285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1592.94879299
PAW double counting = 49532.05251532 -49068.43511245
entropy T*S EENTRO = 0.01448875
eigenvalues EBANDS = -3053.33943622
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.70502816 eV
energy without entropy = -728.71951690 energy(sigma->0) = -728.70985774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) : 0.1147922E+00 (-0.8085158E-01)
number of electron 543.0000063 magnetization
augmentation part 30.9788400 magnetization
Broyden mixing:
rms(total) = 0.23135E+00 rms(broyden)= 0.23113E+00
rms(prec ) = 0.29528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
2.1246 1.5789 0.8657 0.7475 0.4375 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14387.69123761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1594.37298789
PAW double counting = 50109.59572029 -49645.65568126
entropy T*S EENTRO = 0.02406612
eigenvalues EBANDS = -3033.06180767
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.59023593 eV
energy without entropy = -728.61430205 energy(sigma->0) = -728.59825797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 6872
total energy-change (2. order) : 0.4478583E-01 (-0.1471369E-01)
number of electron 543.0000062 magnetization
augmentation part 30.9763145 magnetization
Broyden mixing:
rms(total) = 0.11438E+00 rms(broyden)= 0.11428E+00
rms(prec ) = 0.14796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.1704 2.1704 0.8964 0.8964 0.7204 0.4643 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14395.71062247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1594.87747705
PAW double counting = 50043.75983061 -49579.65260747
entropy T*S EENTRO = 0.00735113
eigenvalues EBANDS = -3025.65259527
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.54545011 eV
energy without entropy = -728.55280124 energy(sigma->0) = -728.54790048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 6544
total energy-change (2. order) :-0.4365124E-02 (-0.9772635E-02)
number of electron 543.0000063 magnetization
augmentation part 31.0003758 magnetization
Broyden mixing:
rms(total) = 0.62191E-01 rms(broyden)= 0.61680E-01
rms(prec ) = 0.82475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.4259 2.2064 0.8950 0.8375 0.8375 0.8404 0.4795 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14398.98326036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.05874125
PAW double counting = 49809.09305642 -49344.93468835
entropy T*S EENTRO = -0.01875404
eigenvalues EBANDS = -3022.59062646
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.54981523 eV
energy without entropy = -728.53106119 energy(sigma->0) = -728.54356388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 6488
total energy-change (2. order) :-0.1978775E-02 (-0.2709648E-02)
number of electron 543.0000061 magnetization
augmentation part 30.9875315 magnetization
Broyden mixing:
rms(total) = 0.58124E-01 rms(broyden)= 0.57899E-01
rms(prec ) = 0.79299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
2.3021 2.3021 0.9828 0.9828 0.8880 0.8880 0.3487 0.4953 0.4953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14401.47228443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.19013182
PAW double counting = 49733.71584793 -49269.53978758
entropy T*S EENTRO = -0.02609311
eigenvalues EBANDS = -3020.24532495
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.55179400 eV
energy without entropy = -728.52570089 energy(sigma->0) = -728.54309630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 7800
total energy-change (2. order) : 0.1423164E-02 (-0.1230564E-02)
number of electron 543.0000063 magnetization
augmentation part 30.9934394 magnetization
Broyden mixing:
rms(total) = 0.29707E-01 rms(broyden)= 0.29292E-01
rms(prec ) = 0.43151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.4300 2.1886 1.1311 1.1311 0.9435 0.7550 0.7550 0.3480 0.4395 0.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14401.55812433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.19304306
PAW double counting = 49719.96973408 -49255.79394211
entropy T*S EENTRO = -0.00443467
eigenvalues EBANDS = -3020.18236318
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.55037084 eV
energy without entropy = -728.54593617 energy(sigma->0) = -728.54889262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) : 0.4256489E-03 (-0.3815034E-03)
number of electron 543.0000062 magnetization
augmentation part 30.9922584 magnetization
Broyden mixing:
rms(total) = 0.19967E-01 rms(broyden)= 0.19904E-01
rms(prec ) = 0.30325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.5273 2.1532 1.4981 0.9912 0.9912 0.7891 0.7891 0.7005 0.4606 0.3470
0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14402.13360103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.22900842
PAW double counting = 49710.80602413 -49246.62507033
entropy T*S EENTRO = -0.00675932
eigenvalues EBANDS = -3019.64526337
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.54994519 eV
energy without entropy = -728.54318587 energy(sigma->0) = -728.54769208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 7440
total energy-change (2. order) : 0.1592630E-03 (-0.2485192E-03)
number of electron 543.0000062 magnetization
augmentation part 30.9881284 magnetization
Broyden mixing:
rms(total) = 0.11971E-01 rms(broyden)= 0.11796E-01
rms(prec ) = 0.17029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
2.5593 2.2720 1.8255 1.0890 0.8572 0.8572 0.7586 0.7586 0.6043 0.4620
0.3466 0.3985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14402.63203269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.25402089
PAW double counting = 49702.17214841 -49237.98785994
entropy T*S EENTRO = -0.01474420
eigenvalues EBANDS = -3019.16703471
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.54978593 eV
energy without entropy = -728.53504173 energy(sigma->0) = -728.54487120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 6616
total energy-change (2. order) :-0.9414071E-06 (-0.9415656E-04)
number of electron 543.0000062 magnetization
augmentation part 30.9903105 magnetization
Broyden mixing:
rms(total) = 0.64598E-02 rms(broyden)= 0.63977E-02
rms(prec ) = 0.96624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
2.6906 2.4082 1.8072 1.1213 1.0014 1.0014 0.7679 0.7679 0.7393 0.5277
0.4787 0.3458 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14402.72463767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.25570350
PAW double counting = 49694.64237296 -49230.45430875
entropy T*S EENTRO = -0.01133861
eigenvalues EBANDS = -3019.08329461
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.54978687 eV
energy without entropy = -728.53844825 energy(sigma->0) = -728.54600733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 6256
total energy-change (2. order) : 0.1841973E-04 (-0.3069172E-04)
number of electron 543.0000062 magnetization
augmentation part 30.9905693 magnetization
Broyden mixing:
rms(total) = 0.26630E-02 rms(broyden)= 0.26167E-02
rms(prec ) = 0.38735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.7011 2.4370 1.9302 1.1356 1.1356 0.9586 0.8279 0.8279 0.7403 0.7403
0.5155 0.4835 0.3455 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14402.85112273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.25902916
PAW double counting = 49690.31730471 -49226.12674174
entropy T*S EENTRO = -0.01258906
eigenvalues EBANDS = -3018.96136510
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.54976845 eV
energy without entropy = -728.53717939 energy(sigma->0) = -728.54557210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.2266203E-05 (-0.4509792E-05)
number of electron 543.0000062 magnetization
augmentation part 30.9905693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 687.45703287
Ewald energy TEWEN = -16967.67052946
-Hartree energ DENC = -14402.89639872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1595.26033161
PAW double counting = 49692.17208061 -49227.98085802
entropy T*S EENTRO = -0.01206170
eigenvalues EBANDS = -3018.91857628
atomic energy EATOM = 30914.03921290
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -728.54976618 eV
energy without entropy = -728.53770448 energy(sigma->0) = -728.54574561
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.3347 2 -51.2264 3 -52.6796 4 -51.6249 5 -50.8669
6 -50.5272 7 -86.0426 8 -87.2059 9 -88.3376 10 -87.7429
11 -88.5151 12 -86.6409 13 -88.3454 14 -87.7421 15 -87.8572
16 -87.7814 17 -87.4798 18 -87.0909 19 -88.2703 20 -88.1129
21 -88.0813 22 -87.1374 23 -88.2014 24 -87.1881 25 -88.3882
26 -88.0240 27 -88.0727 28 -88.9727 29 -87.9719 30 -87.9480
31 -88.1617 32 -88.6359 33 -87.3274 34 -88.3371 35 -88.1901
36 -88.5467 37 -88.4949 38 -87.6778 39 -88.0456 40 -34.3585
41 -34.5257 42 -34.8271 43 -35.1963 44 -35.2564 45 -35.5926
46 -35.7662 47 -34.4496 48 -34.6610 49 -34.7516 50 -35.2365
51 -35.4372 52 -36.9378 53 -33.9516 54 -35.2308 55 -36.2339
56 -34.4549 57 -36.3138 58 -33.2643 59 -37.5809 60 -33.5230
61 -73.4132 62 -74.2674 63 -73.3540 64 -72.8494 65 -72.4275
66 -72.6875 67 -73.5979 68 -72.7712 69 -73.5896 70 -73.0912
71 -72.5730 72 -73.1581 73 -72.7283 74 -72.0115 75 -72.9568
76 -74.2139 77 -73.3749 78 -72.9050 79 -73.5201 80 -73.2137
81 -74.5913 82 -73.8318 83 -72.8816 84 -72.7853 85 -73.2384
86 -73.1776 87 -75.6274 88 -73.1091 89 -72.3227 90 -72.4474
91 -73.2945 92 -73.5557 93 -74.1540 94 -72.5742 95 -73.2617
96 -73.7331 97 -72.5812 98 -76.1771 99 -72.3915 100 -73.1898
101 -73.8371 102 -74.5556 103 -73.1427 104 -73.1141 105 -74.6063
106 -72.7888 107 -72.7633 108 -72.1589 109 -72.7441 110 -72.5445
111 -73.0541 112 -73.2421 113 -73.4967 114 -72.9626 115 -73.0468
116 -74.0696 117 -74.3907 118 -74.2028 119 -73.2692 120 -72.3009
121 -73.6333
E-fermi : 4.4148 XC(G=0): -8.9058 alpha+bet : -9.2766
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.7129 2.00000
3 -20.4806 2.00000
4 -20.4541 2.00000
5 -20.1548 2.00000
6 -19.9462 2.00000
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62 -10.6608 2.00000
63 -10.3936 2.00000
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96 -5.2422 2.00000
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100 -5.0118 2.00000
101 -4.9860 2.00000
102 -4.9361 2.00000
103 -4.8164 2.00000
104 -4.7900 2.00000
105 -4.7234 2.00000
106 -4.6459 2.00000
107 -4.5688 2.00000
108 -4.5058 2.00000
109 -4.4535 2.00000
110 -4.4276 2.00000
111 -4.3483 2.00000
112 -4.2719 2.00000
113 -4.1925 2.00000
114 -4.1374 2.00000
115 -4.0409 2.00000
116 -3.9946 2.00000
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125 -3.5740 2.00000
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127 -3.4810 2.00000
128 -3.4362 2.00000
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130 -3.3676 2.00000
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134 -3.1990 2.00000
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138 -3.0895 2.00000
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140 -2.9297 2.00000
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145 -2.7892 2.00000
146 -2.7760 2.00000
147 -2.7461 2.00000
148 -2.7381 2.00000
149 -2.6951 2.00000
150 -2.6192 2.00000
151 -2.6015 2.00000
152 -2.5328 2.00000
153 -2.5162 2.00000
154 -2.4844 2.00000
155 -2.4533 2.00000
156 -2.4223 2.00000
157 -2.3993 2.00000
158 -2.3464 2.00000
159 -2.3224 2.00000
160 -2.3061 2.00000
161 -2.2618 2.00000
162 -2.1994 2.00000
163 -2.1787 2.00000
164 -2.1361 2.00000
165 -2.0319 2.00000
166 -2.0159 2.00000
167 -2.0022 2.00000
168 -1.9488 2.00000
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170 -1.8532 2.00000
171 -1.7978 2.00000
172 -1.7777 2.00000
173 -1.7025 2.00000
174 -1.6908 2.00000
175 -1.6534 2.00000
176 -1.5854 2.00000
177 -1.5356 2.00000
178 -1.5090 2.00000
179 -1.4991 2.00000
180 -1.4406 2.00000
181 -1.4164 2.00000
182 -1.4005 2.00000
183 -1.3513 2.00000
184 -1.3291 2.00000
185 -1.3112 2.00000
186 -1.2503 2.00000
187 -1.2070 2.00000
188 -1.1791 2.00000
189 -1.1470 2.00000
190 -1.1298 2.00000
191 -1.0937 2.00000
192 -1.0491 2.00000
193 -1.0352 2.00000
194 -1.0106 2.00000
195 -0.9954 2.00000
196 -0.9461 2.00000
197 -0.9188 2.00000
198 -0.8961 2.00000
199 -0.8604 2.00000
200 -0.8494 2.00000
201 -0.7959 2.00000
202 -0.7545 2.00000
203 -0.7314 2.00000
204 -0.6989 2.00000
205 -0.6307 2.00000
206 -0.6187 2.00000
207 -0.5964 2.00000
208 -0.5724 2.00000
209 -0.5636 2.00000
210 -0.5247 2.00000
211 -0.4995 2.00000
212 -0.4249 2.00000
213 -0.4060 2.00000
214 -0.3472 2.00000
215 -0.3291 2.00000
216 -0.2994 2.00000
217 -0.2644 2.00000
218 -0.2529 2.00000
219 -0.1577 2.00000
220 -0.1374 2.00000
221 -0.1334 2.00000
222 -0.1165 2.00000
223 -0.1014 2.00000
224 -0.0271 2.00000
225 -0.0149 2.00000
226 0.0044 2.00000
227 0.0455 2.00000
228 0.0742 2.00000
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230 0.1557 2.00000
231 0.1795 2.00000
232 0.1953 2.00000
233 0.2095 2.00000
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235 0.2925 2.00000
236 0.3267 2.00000
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238 0.3664 2.00000
239 0.4841 2.00000
240 0.5013 2.00000
241 0.5449 2.00000
242 0.5792 2.00000
243 0.6250 2.00000
244 0.6576 2.00000
245 0.7084 2.00000
246 0.7880 2.00000
247 0.8101 2.00000
248 0.8490 2.00000
249 0.8880 2.00000
250 0.9543 2.00000
251 0.9823 2.00000
252 1.0111 2.00000
253 1.0899 2.00000
254 1.1597 2.00000
255 1.1876 2.00000
256 1.2019 2.00000
257 1.2416 2.00000
258 1.3109 2.00000
259 1.4749 2.00000
260 1.5531 2.00000
261 1.6833 2.00000
262 1.8268 2.00000
263 2.0252 2.00000
264 2.2797 2.00000
265 2.4666 2.00000
266 2.6278 2.00000
267 2.6842 2.00000
268 3.0065 2.00000
269 3.3495 2.00000
270 4.1346 2.06350
271 4.2781 1.90786
272 4.3400 1.58654
273 4.5605 0.06103
274 4.7572 -0.03604
275 4.9339 -0.00149
276 4.9736 -0.00056
277 5.0904 -0.00002
278 5.1710 -0.00000
279 5.4038 -0.00000
280 5.4653 -0.00000
281 5.5031 -0.00000
282 5.5406 -0.00000
283 5.6278 -0.00000
284 5.7226 -0.00000
285 5.7963 -0.00000
286 5.8508 -0.00000
287 5.9007 -0.00000
288 5.9923 -0.00000
289 6.0212 -0.00000
290 6.1068 -0.00000
291 6.1406 -0.00000
292 6.1839 -0.00000
293 6.2060 -0.00000
294 6.3406 -0.00000
295 6.3919 -0.00000
296 6.4506 -0.00000
297 6.5078 -0.00000
298 6.5755 -0.00000
299 6.6668 -0.00000
300 6.7448 -0.00000
301 6.7497 -0.00000
302 6.7839 -0.00000
303 6.8630 -0.00000
304 6.8995 -0.00000
305 6.9514 -0.00000
306 7.0369 -0.00000
307 7.1035 -0.00000
308 7.1968 -0.00000
309 7.2520 -0.00000
310 7.3211 -0.00000
311 7.3618 -0.00000
312 7.4024 -0.00000
313 7.4232 -0.00000
314 7.4936 -0.00000
315 7.5692 -0.00000
316 7.6021 -0.00000
317 7.6627 -0.00000
318 7.7018 -0.00000
319 7.7973 -0.00000
320 7.8775 -0.00000
321 7.8953 -0.00000
322 7.9224 -0.00000
323 7.9482 -0.00000
324 8.0092 -0.00000
325 8.0627 -0.00000
326 8.1317 -0.00000
327 8.1549 -0.00000
328 8.2107 -0.00000
329 8.2518 -0.00000
330 8.2886 -0.00000
331 8.3994 -0.00000
332 8.4323 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2919 2.00000
2 -20.7130 2.00000
3 -20.4801 2.00000
4 -20.4542 2.00000
5 -20.1547 2.00000
6 -19.9460 2.00000
7 -19.3805 2.00000
8 -18.8829 2.00000
9 -18.6103 2.00000
10 -18.5848 2.00000
11 -18.0819 2.00000
12 -17.8465 2.00000
13 -17.7488 2.00000
14 -17.5123 2.00000
15 -17.4716 2.00000
16 -17.4385 2.00000
17 -17.3376 2.00000
18 -17.2643 2.00000
19 -17.1281 2.00000
20 -17.0196 2.00000
21 -16.9521 2.00000
22 -16.9229 2.00000
23 -16.8338 2.00000
24 -16.7473 2.00000
25 -16.6923 2.00000
26 -16.6406 2.00000
27 -16.5362 2.00000
28 -16.5198 2.00000
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30 -16.4627 2.00000
31 -16.4254 2.00000
32 -16.3902 2.00000
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34 -16.3258 2.00000
35 -16.2395 2.00000
36 -16.1639 2.00000
37 -16.1165 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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12.943 17.196 0.002 0.001 0.001 -0.005 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 687.45703 687.45703 687.45703
Ewald -5024.50587 -4777.69453 -7165.66164 -269.00230 828.44247 519.54543
Hartree 4996.99982 5626.90516 3779.15812 -198.50122 495.64541 544.40184
E(xc) -2407.05610 -2407.65706 -2410.35086 -0.07239 1.65578 -0.36354
Local -7648.92860 -8607.94902 -4430.30414 448.19780 -1279.09851 -1085.78695
n-local -407.60323 -446.62588 -426.05420 -7.23007 -3.34196 -8.70838
augment 205.34080 215.57155 215.77854 3.60803 -2.60560 3.37578
Kinetic 9503.78472 9620.15224 9671.30262 36.80099 -41.41593 12.25482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -94.5114154 -89.8404967 -78.6745208 13.8008359 -0.7183323 -15.2810072
in kB -102.8033754 -97.7226535 -85.5770306 15.0116523 -0.7813551 -16.6216865
external PRESSURE = -95.3676865 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.587E+01 0.306E+02 0.196E+02 0.746E-13 -.711E-13 0.227E-12 -.588E+01 -.306E+02 -.196E+02 -.280E-01 -.367E-02 0.507E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.03958 9.94094 1.29096 0.824912 1.313920 1.012171
4.39901 4.14336 3.44115 0.204291 -1.324556 0.195948
1.19887 4.11619 2.85969 -0.548684 0.183951 0.507751
2.41583 1.10052 1.45794 4.738932 -0.212897 -5.293327
5.23310 5.92470 10.01071 0.746342 1.727688 -0.045460
11.30944 6.97454 10.59010 2.680145 -3.341795 -5.619079
9.75065 9.41356 0.78379 0.822926 -2.551130 1.589754
8.33287 0.35148 1.07574 -0.423165 1.973432 -0.080055
6.92543 4.74971 1.11507 0.841480 -0.550100 1.048782
4.74870 0.24560 3.98617 1.007958 -1.838853 -1.390351
1.06029 2.41323 3.77016 -2.171421 1.600945 3.667018
3.38110 3.72344 4.99148 -3.040474 0.978230 -4.233779
1.45727 0.49260 11.28890 1.197972 -3.008631 -0.482915
2.45307 11.26560 3.02851 2.147091 -3.759469 0.852406
6.60727 6.04647 8.67250 1.337878 0.747512 -0.354223
5.49813 7.05841 0.18319 -0.616607 1.451457 0.894013
11.10926 7.89856 8.91061 0.444570 0.170413 -1.249633
1.31498 5.80686 10.32908 0.576009 -2.070680 1.304688
1.39776 3.12591 9.32389 -0.318578 1.444935 2.638281
7.35915 2.34547 10.75659 0.197317 -0.138166 -0.362620
1.03773 9.57604 5.32883 -0.138349 -0.808893 -0.332463
10.12661 4.22702 4.29601 -0.914890 -0.496294 2.075785
5.51331 11.25262 7.99352 -0.600522 -0.738433 0.988791
8.06710 5.84456 5.43004 1.767240 1.275719 -3.606348
8.27177 10.62443 9.61169 -2.456438 -1.102408 1.758777
5.95769 3.00764 3.48513 1.980594 -1.182405 -0.916393
11.34925 10.65198 7.91773 0.641886 -1.087359 -0.360671
5.71113 3.87327 6.48480 3.459036 -1.005963 0.906983
9.95107 2.06030 8.89014 -3.546208 -0.293134 3.547906
3.57464 9.09264 6.92326 0.600032 -0.520340 -0.351595
8.38409 6.96745 11.12134 -0.091394 0.694492 -0.942545
10.98532 0.19773 1.95589 -2.487963 -2.393041 1.326921
2.20526 6.68610 8.37543 0.476688 2.350019 -2.213985
2.66317 7.31832 1.08980 1.109407 0.556691 0.268725
5.36948 6.83729 5.89290 -0.099987 2.624383 0.017495
3.13812 4.10528 7.67869 0.301940 0.417952 -0.564908
2.46119 0.32831 8.80542 2.303841 -2.590515 -1.135144
1.21171 6.96515 3.62275 2.149717 -0.786138 3.555157
7.72755 1.20355 7.88986 -1.230870 1.431717 0.836919
7.82371 9.68685 2.32944 -0.185395 -0.243790 0.246771
7.27768 9.57242 0.60639 -0.210266 0.484704 0.131385
4.70523 5.19371 3.46819 -0.063241 -0.107715 -0.156322
3.81731 3.94905 2.54110 0.449565 -0.174096 -0.586340
0.66969 4.06115 1.90335 -0.123898 0.209927 -0.218514
2.23825 4.37183 2.69201 0.003932 0.258065 -0.201446
1.97252 2.04426 1.77372 1.660706 1.329531 -1.618912
3.44399 1.28903 1.16143 1.058294 -0.016410 -1.020740
5.15974 4.89223 10.34006 -0.303944 0.070698 -0.051390
4.28498 6.20549 9.54382 0.208781 0.365565 0.045227
10.39818 6.41807 10.82207 1.524540 -2.018534 -1.120626
0.15764 7.66223 0.00167 0.797107 -1.141051 -0.330291
1.16211 8.71313 11.22664 0.967873 -0.165399 2.140226
0.32200 7.75907 2.83085 -0.635405 0.057566 -0.361806
0.90554 3.11907 7.98330 0.753023 -0.163627 -1.109906
7.12110 1.27872 5.45207 -0.578331 -1.568770 -1.902439
7.67138 5.51062 6.75989 0.273523 0.153410 -0.017876
11.24141 2.58132 8.64947 -0.180351 0.179109 -0.567851
10.13857 10.30042 11.11126 0.796261 -1.632658 -0.310929
4.24645 3.67859 6.07862 -2.964912 -1.921912 -2.355846
10.46922 4.53403 2.94749 -1.823424 -0.786056 -1.376003
0.43478 4.13257 10.29071 2.699787 0.578113 -0.700005
2.87100 3.87685 9.32659 0.393324 -0.849804 -1.014926
6.46074 3.92359 10.90816 3.062896 -2.245249 3.390553
6.95022 1.38061 0.88670 3.248068 0.632868 -3.247346
10.84355 9.79041 2.19472 -3.583936 2.151792 -4.244428
0.89023 10.29556 3.53945 4.970203 -0.678583 5.321221
0.51614 5.19424 3.77059 4.576916 0.779022 -3.902728
10.86211 2.53899 4.74276 1.746645 2.192617 -2.434742
6.57566 0.82621 6.79542 -3.089841 3.058474 13.757137
4.08872 1.00783 8.31636 -1.414749 -4.387408 1.110281
8.31034 4.29594 4.48012 3.815106 3.778437 2.283114
10.77916 5.58133 5.39319 -3.222044 -0.877740 0.491651
9.19893 0.36182 10.84452 -7.146430 -1.854333 0.801611
6.39908 10.93006 9.71213 1.123276 -6.617668 -1.863286
7.33755 3.59254 2.45861 -3.980127 1.382055 -1.650264
3.11735 0.90747 4.39174 6.863904 -12.889013 -5.161573
1.32464 0.27918 7.45176 -1.751695 1.169913 4.490211
0.62620 9.43818 9.07877 -4.073982 -0.777252 -2.587510
6.62137 2.85090 5.21866 -3.650178 1.938997 -0.201177
6.88909 4.39735 7.82114 -3.670452 0.956729 -0.660419
9.94303 0.17083 8.83790 16.635531 5.304365 3.916395
8.77787 2.57222 7.63783 0.788043 -3.480031 1.784895
2.45869 10.41083 6.24785 1.285123 -6.173340 -1.746994
5.24652 9.64688 7.21182 -2.972054 2.418251 1.781451
8.46619 5.54934 0.83259 -2.803174 1.122581 -1.324915
7.00352 8.05390 0.08381 -1.790947 -5.229458 -0.428679
1.15549 0.92320 2.64696 -10.987894 2.600149 6.269229
9.45534 0.98330 2.39460 1.444614 -1.873793 -2.967196
0.63575 6.93746 7.51621 0.477409 1.089414 4.271297
2.88290 8.38149 8.58516 0.882128 -2.164047 -3.767103
2.54733 5.74883 0.26354 -1.757129 2.526680 -0.136397
1.14371 8.30596 0.81934 4.809927 0.838855 -0.257945
4.75022 5.17848 5.75168 5.548399 3.244445 0.283439
3.83785 7.85893 5.55321 3.542558 -0.012423 3.228937
3.58814 5.72730 7.53742 -3.291717 0.133637 2.477360
2.04211 4.78193 5.41162 1.629082 0.038435 -0.182444
2.30141 10.47649 10.28053 -0.634067 5.472535 0.219573
1.74729 1.46729 9.84491 -0.903095 2.667593 0.695837
1.36062 7.72021 5.31115 -1.251398 2.341749 -3.903265
2.86931 6.97580 2.85789 -3.497793 0.384636 -2.255432
5.75264 11.09298 5.43412 -1.982154 0.514324 -5.290415
8.73425 11.14344 8.04496 -15.376207 -3.279301 -7.004581
9.72756 6.65721 5.49721 -2.698815 -1.079860 -0.092150
6.67534 1.39211 9.38649 4.372475 8.107773 -0.132646
2.54163 2.17099 4.84737 -7.729046 12.681500 1.876285
10.83107 9.85544 6.33195 3.719208 1.230654 1.169215
6.74511 6.95950 4.68504 -0.147666 -2.223904 3.226991
3.99399 10.27422 3.00981 -0.608362 2.826787 1.047134
6.06375 7.37203 7.52955 0.113184 -4.226765 -0.994506
8.32899 6.48435 9.34730 -4.266809 -2.354302 2.612012
5.60766 1.34229 2.81455 -1.237693 1.144470 4.413544
5.66109 5.95917 1.60646 2.152948 -0.606606 -3.278442
4.43232 2.88808 7.18289 1.444797 1.892119 4.925065
4.09133 8.21564 0.42564 -0.039567 -4.019778 1.107782
9.95152 7.76030 0.12175 -9.040394 3.729379 5.745335
11.11863 0.32273 0.20025 6.190875 2.146686 2.877386
1.60928 4.10219 6.65363 1.939389 -0.555865 2.044302
8.69643 8.81564 9.83075 -0.883563 3.375556 -1.495155
7.11929 0.23676 5.29124 3.512948 -2.057629 -9.338917
9.26565 2.61982 10.57638 -2.328680 0.505159 -2.989726
9.31983 8.25725 8.58204 3.525804 1.246593 -1.079087
-----------------------------------------------------------------------------------
total drift: -0.035450 0.040246 0.000079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -728.5497661827 eV
energy without entropy= -728.5377044796 energy(sigma->0) = -728.54574561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.2149286E+03 (-0.2682479E+04)
number of electron 542.9999888 magnetization
augmentation part 32.9413226 magnetization
free energy = -0.513621147313E+03 energy without entropy= -0.513599358620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) :-0.3104874E+03 (-0.3039723E+03)
number of electron 542.9999810 magnetization
augmentation part 38.3216432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
0.6867
free energy = -0.824108587422E+03 energy without entropy= -0.823975618450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) : 0.3805661E+02 (-0.2468636E+02)
number of electron 542.9999857 magnetization
augmentation part 36.3036740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
0.7583 0.7583
free energy = -0.786051980461E+03 energy without entropy= -0.785995619987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.9881599E+01 (-0.5385614E+01)
number of electron 542.9999837 magnetization
augmentation part 34.7159126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
0.9535 0.9535 0.5435
free energy = -0.776170381516E+03 energy without entropy= -0.776114015778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 6288
total energy-change (2. order) : 0.2318474E+01 (-0.1299241E+01)
number of electron 542.9999847 magnetization
augmentation part 34.2138593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
1.0815 1.0815 0.5456 0.5456
free energy = -0.773851907331E+03 energy without entropy= -0.773815929988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.2031863E-01 (-0.1510400E+00)
number of electron 542.9999838 magnetization
augmentation part 34.3335786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
1.4377 1.4377 0.7592 0.7592 0.3741
free energy = -0.773831588697E+03 energy without entropy= -0.773799769659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) : 0.3272808E+00 (-0.1773812E+00)
number of electron 542.9999853 magnetization
augmentation part 34.0384737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9998
1.6807 1.6807 0.8037 0.8037 0.7000 0.3300
free energy = -0.773504307869E+03 energy without entropy= -0.773463007865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 6496
total energy-change (2. order) : 0.3645084E+00 (-0.9489430E-01)
number of electron 542.9999847 magnetization
augmentation part 33.8553668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
1.6956 1.6956 0.7986 0.7986 0.6695 0.3778 0.3778
free energy = -0.773139799472E+03 energy without entropy= -0.773067042033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 6248
total energy-change (2. order) : 0.4986759E-01 (-0.2779917E-01)
number of electron 542.9999852 magnetization
augmentation part 33.9120295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
2.0134 1.4130 0.8696 0.8696 0.7705 0.7705 0.3555 0.2147
free energy = -0.773089931883E+03 energy without entropy= -0.773058552179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 6824
total energy-change (2. order) : 0.1844858E+00 (-0.1609100E-01)
number of electron 542.9999846 magnetization
augmentation part 33.8305641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
2.2932 1.2181 1.2181 0.8114 0.8114 0.8707 0.6954 0.3412 0.1929
free energy = -0.772905446047E+03 energy without entropy= -0.772846488365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) :-0.3529536E-01 (-0.4791282E-01)
number of electron 542.9999840 magnetization
augmentation part 33.9232036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
2.3190 1.2038 1.2038 0.7199 0.7199 0.8671 0.6824 0.6824 0.3322 0.1879
free energy = -0.772940741402E+03 energy without entropy= -0.772896924936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 7584
total energy-change (2. order) :-0.4652799E-01 (-0.1254181E-01)
number of electron 542.9999852 magnetization
augmentation part 33.8484572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
2.2565 1.4018 1.4018 0.9225 0.8030 0.8030 0.6980 0.6980 0.4648 0.3203
0.1907
free energy = -0.772987269390E+03 energy without entropy= -0.772961435849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) : 0.7144979E-01 (-0.2844841E-02)
number of electron 542.9999850 magnetization
augmentation part 33.8313447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
2.2699 2.2699 1.1817 0.9393 0.9393 0.8590 0.8590 0.5628 0.5628 0.5644
0.3269 0.1907
free energy = -0.772915819600E+03 energy without entropy= -0.772873609374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 7328
total energy-change (2. order) : 0.2776840E-01 (-0.1518682E-01)
number of electron 542.9999845 magnetization
augmentation part 33.8868040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
2.4453 2.1675 1.0762 1.0762 1.0371 0.8735 0.8735 0.8455 0.6200 0.5177
0.5177 0.3280 0.1907
free energy = -0.772888051205E+03 energy without entropy= -0.772820612696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 5552
total energy-change (2. order) :-0.1167725E-01 (-0.1028454E-02)
number of electron 542.9999847 magnetization
augmentation part 33.8727474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9664
2.3803 2.3803 1.3413 1.3413 0.8893 0.8893 0.7846 0.7846 0.5125 0.5125
0.6418 0.5536 0.3280 0.1907
free energy = -0.772899728460E+03 energy without entropy= -0.772836407218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 5616
total energy-change (2. order) : 0.8447173E-04 (-0.1345148E-03)
number of electron 542.9999846 magnetization
augmentation part 33.8785732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
2.4677 2.0091 2.0091 1.2326 0.9038 0.9038 0.9290 0.8083 0.8083 0.6702
0.6702 0.5181 0.5181 0.3281 0.1907
free energy = -0.772899643988E+03 energy without entropy= -0.772833881451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 6480
total energy-change (2. order) :-0.1256323E-03 (-0.2081359E-04)
number of electron 542.9999846 magnetization
augmentation part 33.8764477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
2.5176 2.5176 1.8641 1.2492 1.2492 0.9515 0.9515 0.9080 0.8186 0.8186
0.5172 0.5172 0.6317 0.6317 0.3281 0.1907
free energy = -0.772899769620E+03 energy without entropy= -0.772834083011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 6352
total energy-change (2. order) : 0.7941853E-06 (-0.8679324E-05)
number of electron 542.9999846 magnetization
augmentation part 33.8764477 magnetization
free energy = -0.772899768826E+03 energy without entropy= -0.772833396614E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.0040 2 -50.8503 3 -52.1536 4 -51.5086 5 -49.9148
6 -50.6911 7 -86.2411 8 -87.2674 9 -87.8675 10 -86.8058
11 -87.4527 12 -85.8721 13 -87.5842 14 -87.7377 15 -87.3586
16 -87.0864 17 -87.0005 18 -86.7915 19 -87.2703 20 -87.7026
21 -89.0856 22 -87.6379 23 -88.9537 24 -87.0090 25 -87.9058
26 -88.3649 27 -88.2114 28 -88.2196 29 -87.7285 30 -88.6595
31 -88.3276 32 -88.4795 33 -86.9352 34 -88.1342 35 -87.5569
36 -87.4489 37 -89.1582 38 -87.8219 39 -87.6057 40 -34.1080
41 -33.7055 42 -34.1930 43 -34.6874 44 -34.4115 45 -34.8256
46 -34.1314 47 -38.0716 48 -33.2711 49 -33.7324 50 -34.6672
51 -34.5176 52 -38.7662 53 -32.2770 54 -33.6992 55 -35.1988
56 -32.4410 57 -34.0199 58 -32.2634 59 -33.8149 60 -32.7341
61 -74.0073 62 -73.0891 63 -73.0199 64 -73.6939 65 -74.1492
66 -73.8610 67 -73.2827 68 -73.5135 69 -74.3302 70 -74.6615
71 -73.7821 72 -73.8329 73 -73.3384 74 -72.2370 75 -74.1711
76 -73.2953 77 -73.6156 78 -73.4884 79 -73.9264 80 -72.8242
81 -72.7794 82 -74.3534 83 -73.8885 84 -74.0037 85 -72.8798
86 -72.9445 87 -73.5955 88 -73.7898 89 -72.7978 90 -73.5361
91 -73.2607 92 -74.1146 93 -72.0956 94 -73.8234 95 -72.7516
96 -73.0026 97 -73.9261 98 -74.0741 99 -73.8921 100 -73.3071
101 -73.2539 102 -72.4251 103 -74.0420 104 -73.3306 105 -73.6286
106 -73.9519 107 -72.6298 108 -71.9290 109 -72.3795 110 -72.9363
111 -73.4475 112 -72.6712 113 -72.3151 114 -73.8320 115 -74.0825
116 -73.8229 117 -73.9112 118 -73.3125 119 -73.1792 120 -73.1505
121 -72.6932
E-fermi : 3.7244 XC(G=0): -8.7613 alpha+bet : -9.2766
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8616 2.00000
2 -20.3615 2.00000
3 -20.0701 2.00000
4 -19.7115 2.00000
5 -19.4000 2.00000
6 -19.1383 2.00000
7 -18.9504 2.00000
8 -18.8879 2.00000
9 -18.8707 2.00000
10 -18.7781 2.00000
11 -18.6470 2.00000
12 -18.5823 2.00000
13 -18.4481 2.00000
14 -18.4387 2.00000
15 -18.3242 2.00000
16 -18.2628 2.00000
17 -18.1856 2.00000
18 -18.0903 2.00000
19 -18.0753 2.00000
20 -18.0564 2.00000
21 -18.0009 2.00000
22 -17.8567 2.00000
23 -17.8298 2.00000
24 -17.7605 2.00000
25 -17.7223 2.00000
26 -17.6842 2.00000
27 -17.6351 2.00000
28 -17.5604 2.00000
29 -17.5489 2.00000
30 -17.5107 2.00000
31 -17.4902 2.00000
32 -17.4558 2.00000
33 -17.4064 2.00000
34 -17.3068 2.00000
35 -17.2632 2.00000
36 -17.2058 2.00000
37 -17.1793 2.00000
38 -17.1278 2.00000
39 -17.0972 2.00000
40 -16.9590 2.00000
41 -16.8806 2.00000
42 -16.8735 2.00000
43 -16.8163 2.00000
44 -16.7571 2.00000
45 -16.6773 2.00000
46 -16.6486 2.00000
47 -16.5739 2.00000
48 -16.4955 2.00000
49 -16.3869 2.00000
50 -16.1703 2.00000
51 -16.0162 2.00000
52 -15.9542 2.00000
53 -15.8592 2.00000
54 -15.8202 2.00000
55 -15.5118 2.00000
56 -15.2233 2.00000
57 -15.2175 2.00000
58 -14.4635 2.00000
59 -14.2755 2.00000
60 -14.2696 2.00000
61 -14.2282 2.00000
62 -10.0527 2.00000
63 -9.9933 2.00000
64 -9.8742 2.00000
65 -9.3461 2.00000
66 -9.2812 2.00000
67 -8.7423 2.00000
68 -8.5155 2.00000
69 -8.1168 2.00000
70 -7.8765 2.00000
71 -7.7356 2.00000
72 -7.6068 2.00000
73 -7.5676 2.00000
74 -7.5176 2.00000
75 -7.3442 2.00000
76 -7.2925 2.00000
77 -7.1815 2.00000
78 -7.0747 2.00000
79 -6.9589 2.00000
80 -6.8986 2.00000
81 -6.7225 2.00000
82 -6.6461 2.00000
83 -6.5161 2.00000
84 -6.4967 2.00000
85 -6.3983 2.00000
86 -6.3499 2.00000
87 -6.3147 2.00000
88 -6.1065 2.00000
89 -6.0722 2.00000
90 -5.9646 2.00000
91 -5.9063 2.00000
92 -5.8153 2.00000
93 -5.7698 2.00000
94 -5.7040 2.00000
95 -5.6341 2.00000
96 -5.5115 2.00000
97 -5.4060 2.00000
98 -5.3864 2.00000
99 -5.2503 2.00000
100 -5.2358 2.00000
101 -5.1403 2.00000
102 -5.0493 2.00000
103 -5.0178 2.00000
104 -4.9751 2.00000
105 -4.8858 2.00000
106 -4.8059 2.00000
107 -4.7930 2.00000
108 -4.7354 2.00000
109 -4.6681 2.00000
110 -4.6078 2.00000
111 -4.5538 2.00000
112 -4.5411 2.00000
113 -4.4781 2.00000
114 -4.4543 2.00000
115 -4.4290 2.00000
116 -4.3859 2.00000
117 -4.3710 2.00000
118 -4.3512 2.00000
119 -4.2700 2.00000
120 -4.2290 2.00000
121 -4.1986 2.00000
122 -4.1419 2.00000
123 -4.0995 2.00000
124 -4.0453 2.00000
125 -4.0071 2.00000
126 -3.9941 2.00000
127 -3.9147 2.00000
128 -3.8746 2.00000
129 -3.8582 2.00000
130 -3.8438 2.00000
131 -3.7480 2.00000
132 -3.7269 2.00000
133 -3.6269 2.00000
134 -3.5927 2.00000
135 -3.5348 2.00000
136 -3.5003 2.00000
137 -3.4586 2.00000
138 -3.4321 2.00000
139 -3.4076 2.00000
140 -3.3618 2.00000
141 -3.3085 2.00000
142 -3.2709 2.00000
143 -3.2185 2.00000
144 -3.1770 2.00000
145 -3.1680 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 687.45703 687.45703 687.45703
Ewald -4598.64352 -4266.69531 -7381.26648 -219.35759 1148.35215 427.79426
Hartree 5188.26955 5990.81279 3778.34712 -175.89084 537.04891 386.40180
E(xc) -2446.28791 -2445.15251 -2446.20553 -0.55435 0.53380 -0.33214
Local -8258.48064 -9482.51925 -4231.95412 387.24890 -1625.18179 -810.91304
n-local -422.44847 -476.70519 -493.29285 -0.08262 21.74577 -3.24567
augment 232.83632 240.35796 242.73106 2.34960 -3.42202 1.64513
Kinetic 9652.33167 9722.37590 9800.43366 19.51698 -57.91176 -6.75593
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 35.0340271 -30.0685948 -43.7501074 13.2300763 21.1650654 -5.4055907
in kB 38.1077377 -32.7066633 -47.5885235 14.3908172 23.0219826 -5.8798502
external PRESSURE = -14.0624830 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.449E+02 0.913E+02 0.229E+03 -.665E+02 -.942E+02 -.252E+03 0.242E+02 0.173E+01 0.209E+02 -.299E-01 0.602E-01 0.157E+00
-----------------------------------------------------------------------------------------------
-.110E+03 0.304E+02 0.112E+03 0.242E-12 -.142E-13 -.139E-11 0.110E+03 -.306E+02 -.112E+03 -.407E+00 0.139E+00 -.435E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.07938 10.00433 1.33979 -1.037269 0.307853 -0.553792
4.40886 4.07946 3.45060 1.175553 0.489093 -1.848562
1.17240 4.12507 2.88419 1.652141 -0.661853 -2.008222
2.64445 1.09025 1.20257 -15.486177 -2.299621 4.133379
5.26911 6.00805 10.00852 0.070894 -0.657865 0.421904
0.06082 6.81333 10.31902 -4.952575 3.561309 4.210233
9.79035 9.29049 0.86048 -2.748762 8.098547 -1.616507
8.31246 0.44668 1.07188 0.905918 -3.220872 1.416826
6.96603 4.72317 1.16567 -0.860478 1.915309 -2.672863
4.79733 0.15689 3.91909 14.156394 -0.582992 -3.978686
0.95553 2.49046 3.94707 0.255576 -0.100281 -3.629106
3.23442 3.77064 4.78723 7.382081 4.900084 0.840058
1.51507 0.34745 11.26561 3.242894 4.449647 0.090002
2.55665 11.08424 3.06963 -5.295687 -0.043888 -4.104200
6.67182 6.08254 8.65542 -1.800575 -0.418271 -0.065572
5.46838 7.12843 0.22632 0.096644 -3.616650 -1.328676
11.13071 7.90679 8.85032 -1.449004 -1.263529 -0.665279
1.34277 5.70697 10.39202 3.572949 -0.754693 -1.658291
1.38240 3.19562 9.45117 3.187704 -4.590311 -4.590064
7.36867 2.33881 10.73910 1.784783 3.108461 2.254763
1.03105 9.53702 5.31280 1.079304 -0.363722 0.900877
10.08248 4.20308 4.39616 2.748800 0.283644 -2.060039
5.48434 11.21699 8.04123 -0.038880 -2.380817 2.835803
8.15236 5.90610 5.25606 -4.546120 1.334974 4.021935
8.15327 10.57125 9.69654 -1.769507 -0.607401 -2.255726
6.05324 2.95060 3.44092 -2.546267 0.604482 1.194334
0.00230 10.59952 7.90033 -0.568137 1.834271 1.441527
5.87801 3.82474 6.52856 -3.813417 2.163922 0.188910
9.77999 2.04616 9.06131 4.816878 -0.404063 -0.149690
3.60359 9.06754 6.90630 0.574056 -1.551953 0.110306
8.37968 7.00095 11.07586 -3.171445 -1.342265 -0.241316
10.86530 0.08228 2.01991 3.474656 3.645559 -0.318700
2.22826 6.79947 8.26862 0.128418 -2.911143 1.534046
2.71669 7.34518 1.10276 -0.888008 -1.142974 0.316430
5.36466 6.96390 5.89375 3.316484 -3.176755 1.779052
3.15269 4.12545 7.65143 1.941260 -0.766290 0.433858
2.57233 0.20333 8.75065 -3.889671 1.646425 1.967751
1.31542 6.92722 3.79426 -1.758860 -1.092097 -4.520738
7.66817 1.27262 7.93024 12.779622 1.083057 5.961961
7.81476 9.67509 2.34134 -0.219862 -0.110729 0.490308
7.26754 9.59581 0.61272 1.188820 0.831885 1.184649
4.70218 5.18852 3.46065 -0.286324 -1.480074 -0.052163
3.83900 3.94065 2.51282 0.756432 -0.141295 -0.346863
0.66372 4.07127 1.89281 0.179192 -0.058288 0.178451
2.23844 4.38428 2.68230 -0.453653 -0.807981 -0.572710
2.05264 2.10840 1.69562 1.647847 -2.823639 -1.592915
3.49504 1.28824 1.11219 13.447026 2.478499 -1.768248
5.14507 4.89564 10.33758 0.233284 1.935272 -0.490485
4.29506 6.22313 9.54600 0.439894 0.185012 -0.057498
10.47173 6.32069 10.76801 1.449832 0.358150 -1.140335
0.19609 7.60718 -0.01427 -0.458876 -2.860638 -3.027931
1.20881 8.70515 11.32989 0.619383 1.023644 -1.727310
0.29134 7.76184 2.81339 0.871594 -1.385090 1.519206
0.94187 3.11117 7.92976 0.913038 0.198304 0.750236
7.09320 1.20304 5.36030 0.917854 -3.813599 -2.272703
7.68458 5.51802 6.75903 1.394422 0.766292 -2.532903
11.23271 2.58996 8.62207 -2.328804 0.027556 0.600010
10.17698 10.22165 11.09626 0.740175 -1.807788 0.562583
4.10341 3.58588 5.96497 -1.317479 -0.606591 -2.029866
10.38125 4.49611 2.88111 -1.339572 -0.736586 1.297101
0.56503 4.16046 10.25694 -1.946466 4.077354 3.931254
2.88998 3.83585 9.27763 -0.020171 -0.429044 -0.186239
6.60850 3.81527 11.07173 1.522408 -0.906171 2.104673
7.10692 1.41115 0.73004 -0.901965 2.149213 -0.343544
10.67065 9.89422 1.98996 2.692810 -0.263636 3.723641
1.13001 10.26282 3.79616 1.813240 -0.596135 1.172612
0.73694 5.23182 3.58231 -0.270561 3.344231 1.014342
10.94637 2.64477 4.62530 -4.693411 2.803189 2.242537
6.42659 0.97376 7.45911 -17.943344 -0.777518 -9.795427
4.02047 0.79617 8.36993 1.094710 -2.819079 0.157399
8.49439 4.47822 4.59026 -0.495395 -1.153577 -0.794036
10.62372 5.53899 5.41691 -0.061385 -0.788911 0.045617
8.85416 0.27236 10.88319 -1.194963 -1.291228 -2.892522
6.45327 10.61081 9.62224 -1.325915 0.665229 -1.268985
7.14554 3.65921 2.37900 -0.768415 -0.696620 1.248613
3.44849 0.28567 4.14273 -17.134950 15.628972 15.228805
1.24013 0.33562 7.66838 3.174568 -1.349124 0.798907
0.42966 9.40068 8.95394 0.115011 0.580242 -0.593110
6.44527 2.94444 5.20896 -0.166661 0.048398 -0.424789
6.71202 4.44351 7.78928 -0.239672 0.370394 1.229287
10.74557 0.42672 9.02683 -3.532161 -0.430011 -1.670781
8.81589 2.40434 7.72394 0.242282 -1.130485 -0.046015
2.52069 10.11301 6.16357 -0.828621 -2.509921 -0.108370
5.10314 9.76354 7.29776 -1.951666 1.224429 0.796264
8.33096 5.60350 0.76867 -0.165631 0.721978 -0.731754
6.91712 7.80161 0.06313 1.044989 0.312672 -0.087339
0.62541 1.04864 2.94940 -0.276225 0.079319 0.603918
9.52504 0.89290 2.25145 -2.669512 0.708296 -1.764266
0.65878 6.99001 7.72227 -0.180105 1.107531 -0.086941
2.92545 8.27709 8.40342 1.760829 1.901031 -3.206007
2.46256 5.87073 0.25696 -0.750508 1.032783 0.813617
1.37576 8.34643 0.80690 1.902833 -0.163621 2.447422
5.01789 5.33500 5.76536 1.667503 -0.965363 0.969162
4.00875 7.85833 5.70898 0.680503 1.488662 1.412912
3.42934 5.73375 7.65694 -1.215916 1.659638 -0.052920
2.12070 4.78378 5.40282 -0.496325 5.461909 1.443058
2.27083 10.74050 10.29112 1.681190 -1.508524 -3.107041
1.70372 1.59598 9.87847 0.377846 -0.345987 0.556867
1.30025 7.83318 5.12285 -0.275385 2.158944 1.124695
2.70056 6.99435 2.74908 -0.559039 0.380070 -0.264040
5.65701 11.11779 5.17889 1.352457 -0.513131 0.703889
7.99247 10.98524 7.70704 4.639160 0.244241 4.109627
9.59736 6.60512 5.49276 1.170013 1.089588 -0.591339
6.88628 1.78325 9.38009 0.575473 -0.104255 -0.574265
2.16876 2.78278 4.93789 -5.409044 -11.654990 -1.318987
11.01050 9.91481 6.38836 2.706734 0.202169 -1.091586
6.73799 6.85221 4.84072 1.237973 0.388756 -0.118619
3.96464 10.41059 3.06033 6.543296 -12.315682 -10.059375
6.06921 7.16812 7.48157 0.048315 -0.639723 -0.524563
8.12315 6.37077 9.47331 -0.377618 -0.090315 1.068787
5.54795 1.39750 3.02747 0.343748 0.665852 0.901486
5.76495 5.92991 1.44830 0.575280 -0.873220 -0.674725
4.50202 2.97936 7.42049 1.103232 2.674959 0.785149
4.08942 8.02172 0.47908 0.353730 -0.595401 0.991804
9.51539 7.94021 0.39892 -1.155869 -9.031593 -1.177274
0.03939 0.42629 0.33907 -1.985482 -0.421387 3.171704
1.70284 4.07537 6.75226 0.192509 -0.284541 0.790057
8.65381 8.97849 9.75862 -1.205077 1.685116 1.135430
7.28876 0.13749 4.84071 -1.069060 3.988906 2.003811
9.15331 2.64419 10.43215 -2.040520 0.250089 0.340258
9.48992 8.31739 8.52998 2.577997 -1.093613 -2.271290
-----------------------------------------------------------------------------------
total drift: -0.031313 -0.030365 -0.019885
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -772.8997688262 eV
energy without entropy= -772.8333966141 energy(sigma->0) = -772.87764476
d Force = 0.5476422E+02[-0.536E+02, 0.163E+03] d Energy = 0.4435000E+02 0.104E+02
d Force =-0.5593923E+03[-0.148E+04, 0.365E+03] d Ewald =-0.7212569E+03 0.162E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -44.350003 1 .order -54.764223 -163.149093 53.620647
(g-gl).g = 0.163E+03 g.g = 0.163E+03 gl.gl = 0.000E+00
g(Force) = 0.163E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.69110 (harmonic = 0.75264) maximal distance =0.55463736
next E = -781.488420 (d E = -52.93865)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.5277615E+01 (-0.3665358E+03)
number of electron 543.0000044 magnetization
augmentation part 32.9518014 magnetization
free energy = -0.767622155080E+03 energy without entropy= -0.767585856860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.1593649E+02 (-0.1878616E+02)
number of electron 543.0000052 magnetization
augmentation part 34.0918032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
0.6494
free energy = -0.783558645419E+03 energy without entropy= -0.783503220401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) : 0.1506030E+01 (-0.5136622E+00)
number of electron 543.0000057 magnetization
augmentation part 33.7329209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5234
0.5234 0.5234
free energy = -0.782052615760E+03 energy without entropy= -0.782000868293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 7256
total energy-change (2. order) : 0.3992699E+00 (-0.1362010E+00)
number of electron 543.0000054 magnetization
augmentation part 33.5007739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
1.1018 1.1018 0.2492
free energy = -0.781653345862E+03 energy without entropy= -0.781610657144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) : 0.1003323E+00 (-0.2302603E+00)
number of electron 543.0000048 magnetization
augmentation part 33.0386863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
1.2757 0.9561 0.4572 0.2472
free energy = -0.781553013520E+03 energy without entropy= -0.781500971761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 6392
total energy-change (2. order) : 0.3204909E+00 (-0.6171427E-01)
number of electron 543.0000050 magnetization
augmentation part 33.0663636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
1.8999 0.7929 0.6772 0.6772 0.2404
free energy = -0.781232522628E+03 energy without entropy= -0.781174572716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) : 0.6367741E-01 (-0.3663461E-01)
number of electron 543.0000054 magnetization
augmentation part 33.1265607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
2.2255 0.8908 0.8908 0.6311 0.6311 0.2434
free energy = -0.781168845222E+03 energy without entropy= -0.781127958261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) : 0.2836840E-01 (-0.1247441E-01)
number of electron 543.0000048 magnetization
augmentation part 33.0919434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
2.3658 0.9142 0.9142 0.7662 0.2435 0.4918 0.4918
free energy = -0.781140476826E+03 energy without entropy= -0.781112768847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 7272
total energy-change (2. order) : 0.4614271E-01 (-0.4238949E-02)
number of electron 543.0000052 magnetization
augmentation part 33.1734288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
2.4427 0.8911 0.8911 1.0168 1.0168 0.2436 0.4634 0.4634
free energy = -0.781094334112E+03 energy without entropy= -0.781042438307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.6436654E-02 (-0.1312098E-02)
number of electron 543.0000052 magnetization
augmentation part 33.1659235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.4928 1.4510 1.0134 1.0134 0.9876 0.2436 0.5820 0.4909 0.4909
free energy = -0.781100770766E+03 energy without entropy= -0.781045562767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 6216
total energy-change (2. order) : 0.1907467E-03 (-0.1169803E-02)
number of electron 543.0000051 magnetization
augmentation part 33.1638201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9453
2.4433 1.3399 1.3399 0.9253 0.7566 0.7566 0.7096 0.2437 0.4691 0.4691
free energy = -0.781100580019E+03 energy without entropy= -0.781051793934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) : 0.1778838E-02 (-0.6939799E-03)
number of electron 543.0000052 magnetization
augmentation part 33.1690993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
2.4811 1.4880 1.3397 0.8979 0.8979 0.9375 0.9375 0.2437 0.4723 0.4723
0.4845
free energy = -0.781098801182E+03 energy without entropy= -0.781042483496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 6640
total energy-change (2. order) : 0.7530443E-03 (-0.1539768E-03)
number of electron 543.0000052 magnetization
augmentation part 33.1758569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
2.5473 1.7202 1.7202 1.0209 1.0209 0.8636 0.8200 0.8200 0.2437 0.4723
0.4723 0.5061
free energy = -0.781098048137E+03 energy without entropy= -0.781042413694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 6096
total energy-change (2. order) :-0.3662395E-03 (-0.3811840E-04)
number of electron 543.0000052 magnetization
augmentation part 33.1773288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
2.7109 1.9005 1.9005 1.0766 1.0766 0.8803 0.8803 0.2437 0.4731 0.4731
0.8365 0.7629 0.4881
free energy = -0.781098414377E+03 energy without entropy= -0.781042064255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) : 0.4380446E-04 (-0.1127504E-04)
number of electron 543.0000052 magnetization
augmentation part 33.1779314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.6958 2.5640 1.5689 1.2276 0.9916 0.9916 0.8444 0.8444 0.8928 0.8928
0.2437 0.4727 0.4727 0.4888
free energy = -0.781098370572E+03 energy without entropy= -0.781042807871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.5830902E-05 (-0.6049690E-05)
number of electron 543.0000052 magnetization
augmentation part 33.1779314 magnetization
free energy = -0.781098376403E+03 energy without entropy= -0.781043049603E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -50.1262 2 -50.9663 3 -52.3111 4 -51.2781 5 -50.2909
6 -50.4744 7 -86.1716 8 -87.2563 9 -88.0948 10 -87.1511
11 -87.7309 12 -85.9996 13 -87.7988 14 -87.6672 15 -87.5939
16 -87.3583 17 -87.1320 18 -86.9314 19 -87.6269 20 -87.9535
21 -88.8194 22 -87.4742 23 -88.8087 24 -87.0608 25 -87.9558
26 -88.2791 27 -88.2020 28 -88.5130 29 -87.8160 30 -88.4802
31 -88.2648 32 -88.5313 33 -87.0835 34 -88.2654 35 -87.8285
36 -87.8715 37 -88.8451 38 -87.7091 39 -87.5669 40 -34.2156
41 -33.9489 42 -34.3739 43 -34.8602 44 -34.6874 45 -35.0603
46 -34.4403 47 -36.5382 48 -33.7545 49 -34.1358 50 -34.7477
51 -34.5419 52 -38.1789 53 -32.7107 54 -34.1243 55 -35.5145
56 -33.0513 57 -34.6895 58 -32.4596 59 -34.7615 60 -32.9316
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71 -73.3819 72 -73.5940 73 -73.0532 74 -72.1039 75 -73.8057
76 -72.7858 77 -73.4814 78 -73.2928 79 -73.8442 80 -72.9930
81 -72.9440 82 -74.0950 83 -73.5637 84 -73.6291 85 -73.0390
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91 -73.3243 92 -73.9632 93 -72.7719 94 -73.4622 95 -72.9435
96 -73.3163 97 -73.4303 98 -74.8035 99 -73.3856 100 -73.3043
101 -73.6784 102 -72.5527 103 -73.7466 104 -73.2482 105 -73.1981
106 -73.5752 107 -72.7139 108 -71.9664 109 -72.5511 110 -72.8098
111 -73.3399 112 -72.9285 113 -72.7040 114 -73.5927 115 -73.5652
116 -73.8693 117 -74.1426 118 -73.4281 119 -73.4344 120 -72.9372
121 -72.8458
E-fermi : 4.0924 XC(G=0): -8.8022 alpha+bet : -9.2766
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.4951 2.00000
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244 0.2273 2.00000
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252 0.6771 2.00000
253 0.7436 2.00000
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255 0.8416 2.00000
256 0.8714 2.00000
257 0.9581 2.00000
258 0.9987 2.00000
259 1.0729 2.00000
260 1.1690 2.00000
261 1.2953 2.00000
262 1.3269 2.00000
263 1.4007 2.00000
264 1.4381 2.00000
265 1.5435 2.00000
266 1.5882 2.00000
267 1.8303 2.00000
268 1.9493 2.00000
269 2.0154 2.00000
270 2.1364 2.00000
271 2.4740 2.00000
272 4.1439 0.57959
273 4.1597 0.46442
274 4.2373 0.06380
275 4.6480 -0.00061
276 4.8655 -0.00000
277 5.1432 -0.00000
278 5.3035 -0.00000
279 5.4370 -0.00000
280 5.5400 -0.00000
281 5.6574 -0.00000
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287 6.5080 -0.00000
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290 6.6836 -0.00000
291 6.7749 -0.00000
292 6.8369 -0.00000
293 6.9883 -0.00000
294 7.0882 -0.00000
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297 7.2133 -0.00000
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299 7.3312 -0.00000
300 7.4118 -0.00000
301 7.4252 -0.00000
302 7.5295 -0.00000
303 7.5631 -0.00000
304 7.6129 -0.00000
305 7.6324 -0.00000
306 7.7345 -0.00000
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308 7.8937 -0.00000
309 7.9994 -0.00000
310 8.0139 -0.00000
311 8.0586 -0.00000
312 8.1070 -0.00000
313 8.1102 -0.00000
314 8.1646 -0.00000
315 8.2868 -0.00000
316 8.3225 -0.00000
317 8.3454 -0.00000
318 8.4288 -0.00000
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320 8.4929 -0.00000
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322 8.5549 -0.00000
323 8.6460 -0.00000
324 8.7097 -0.00000
325 8.7377 -0.00000
326 8.8038 -0.00000
327 8.8265 -0.00000
328 8.9157 -0.00000
329 8.9537 -0.00000
330 8.9978 -0.00000
331 9.0696 -0.00000
332 9.0880 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.7797 2.00000
2 -19.5924 2.00000
3 -19.4969 2.00000
4 -19.2613 2.00000
5 -19.2137 2.00000
6 -18.7883 2.00000
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321 8.6056 -0.00000
322 8.6230 -0.00000
323 8.6563 -0.00000
324 8.7184 -0.00000
325 8.7611 -0.00000
326 8.8023 -0.00000
327 8.8099 -0.00000
328 8.8644 -0.00000
329 8.8998 -0.00000
330 8.9860 -0.00000
331 9.0639 -0.00000
332 9.1012 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
9.725 12.922 0.001 0.001 -0.001 -0.002 -0.004 0.003
12.922 17.168 0.001 0.002 -0.001 -0.002 -0.005 0.004
0.001 0.001 -3.913 0.002 -0.002 7.660 -0.003 0.004
0.001 0.002 0.002 -3.918 -0.000 -0.003 7.668 0.001
-0.001 -0.001 -0.002 -0.000 -3.912 0.004 0.001 7.658
-0.002 -0.002 7.660 -0.003 0.004 -17.104 0.005 -0.007
-0.004 -0.005 -0.003 7.668 0.001 0.005 -17.119 -0.002
0.003 0.004 0.004 0.001 7.658 -0.007 -0.002 -17.101
total augmentation occupancy for first ion, spin component: 1
7.266 -3.083 -0.046 0.079 -0.088 -0.005 0.010 -0.011
-3.083 1.344 0.016 -0.061 0.072 0.002 -0.005 0.005
-0.046 0.016 1.547 -0.022 0.032 0.121 -0.005 0.008
0.079 -0.061 -0.022 1.631 -0.008 -0.005 0.142 0.001
-0.088 0.072 0.032 -0.008 1.585 0.008 0.001 0.126
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0.010 -0.005 -0.005 0.142 0.001 -0.001 0.013 0.000
-0.011 0.005 0.008 0.001 0.126 0.001 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 687.45703 687.45703 687.45703
Ewald -4777.40516 -4481.77252 -7388.31706 -292.01046 1003.91876 448.91273
Hartree 5107.94434 5822.67034 3703.01891 -220.06937 509.86235 428.54214
E(xc) -2432.50638 -2432.22440 -2433.70117 -0.37546 0.74775 -0.39945
Local -8014.03345 -9104.96773 -4142.02065 500.49106 -1466.68652 -881.92282
n-local -437.41258 -480.61437 -486.16819 -2.74375 12.89626 -3.42861
augment 228.44049 236.46415 237.61758 2.47297 -2.53142 2.10730
Kinetic 9587.63515 9671.35549 9737.14974 24.67805 -54.67365 -0.90072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.8805606 -81.6320166 -84.9637957 12.4430463 3.5335267 -7.0894258
in kB -54.2568320 -88.7940023 -92.4180951 13.5347371 3.8435407 -7.7114166
external PRESSURE = -78.4896432 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1472.95
direct lattice vectors reciprocal lattice vectors
11.377909940 0.000000000 0.000000000 0.087889604 0.000000000 0.000000000
0.000000000 11.377909940 0.000000000 0.000000000 0.087889604 0.000000000
0.000000000 0.000000000 11.377909940 0.000000000 0.000000000 0.087889604
length of vectors
11.377909940 11.377909940 11.377909940 0.087889604 0.087889604 0.087889604
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.453E+02 -.923E+02 -.104E+03 0.466E+02 0.889E+02 0.106E+03 -.134E+01 0.352E+01 -.162E+01 0.573E-03 0.103E-01 0.165E-02
0.750E+02 -.166E+01 0.462E+02 -.709E+02 -.900E+01 -.211E+02 -.466E+01 0.127E+02 -.260E+02 0.515E-02 -.519E-02 -.328E-02
-.112E+03 -.209E+02 -.957E+00 0.135E+03 0.170E+02 0.147E+02 -.246E+02 0.434E+01 -.147E+02 0.693E-02 -.432E-02 0.359E-03
-.337E+02 0.171E+03 0.743E+02 0.328E+02 -.188E+03 -.442E+02 0.157E+01 0.176E+02 -.316E+02 0.581E-01 0.273E-01 -.256E-01
-.970E+02 0.162E+03 0.216E+03 0.103E+03 -.185E+03 -.237E+03 -.434E+01 0.235E+02 0.245E+02 -.140E-01 0.101E-01 -.230E-01
0.115E+03 -.245E+03 0.345E+02 -.107E+03 0.282E+03 -.254E+02 -.910E+01 -.375E+02 -.971E+01 -.879E-02 -.592E-02 -.280E-02
0.138E+03 -.822E+02 -.989E+02 -.163E+03 0.743E+02 0.909E+02 0.269E+02 0.950E+01 0.815E+01 0.563E-03 0.748E-02 -.581E-02
0.276E+02 0.154E+03 0.115E+02 -.284E+02 -.178E+03 0.108E+02 -.299E+01 0.176E+02 -.243E+02 0.781E-02 0.187E-02 -.150E-02
0.211E+03 0.440E+01 0.182E+03 -.239E+03 -.128E+02 -.192E+03 0.309E+02 0.894E+01 0.100E+02 -.867E-02 0.460E-02 -.563E-02
-.989E+02 -.182E+03 0.197E+03 0.997E+02 0.195E+03 -.220E+03 -.157E+00 -.130E+02 0.241E+02 -.326E-02 0.158E-02 -.751E-03
-.157E+03 0.221E+03 0.190E+03 0.170E+03 -.253E+03 -.203E+03 -.999E+01 0.271E+02 0.892E+01 0.188E-01 0.806E-02 0.165E-01
-.105E+03 -.125E+03 -.126E+02 0.105E+03 0.148E+03 0.192E+02 -.783E+00 -.256E+02 -.731E+01 0.363E-04 -.238E-02 -.585E-02
-.707E+02 0.112E+03 0.663E+02 0.919E+02 -.114E+03 -.809E+02 -.230E+02 0.199E+01 0.160E+02 -.863E-02 -.109E-01 0.199E-03
-.373E+02 0.509E+02 0.164E+03 0.415E+02 -.578E+02 -.190E+03 -.416E+01 0.772E+01 0.277E+02 0.101E-01 -.866E-02 0.227E-01
0.492E+02 -.452E+02 -.138E+03 -.632E+02 0.470E+02 0.162E+03 0.152E+02 -.263E+01 -.255E+02 0.605E-03 -.412E-02 0.306E-02
-.177E+02 0.901E+02 -.751E+02 0.177E+02 -.118E+03 0.826E+02 0.130E+01 0.305E+02 -.546E+01 0.855E-02 0.120E-02 -.835E-02
-.675E+02 -.154E+03 -.317E+02 0.681E+02 0.184E+03 0.238E+02 -.368E+00 -.317E+02 0.900E+01 0.533E-02 -.660E-02 0.464E-02
-.382E+02 0.120E+03 -.194E+03 0.567E+02 -.136E+03 0.190E+03 -.204E+02 0.124E+02 0.413E+01 -.318E-02 -.664E-02 0.744E-02
-.151E+02 -.869E+02 -.302E+02 -.132E+02 0.905E+02 0.142E+02 0.290E+02 -.336E+01 0.185E+02 -.291E-02 0.612E-02 0.412E-02
0.230E+03 0.753E+02 -.123E+03 -.262E+03 -.850E+02 0.127E+03 0.331E+02 0.952E+01 -.293E+01 0.321E-02 -.145E-02 -.154E-02
0.107E+03 0.774E+01 -.249E+02 -.111E+03 -.249E+02 0.391E+02 0.312E+01 0.200E+02 -.135E+02 -.165E-01 -.580E-02 0.151E-01
-.278E+03 0.135E+03 0.163E+03 0.301E+03 -.157E+03 -.175E+03 -.245E+02 0.242E+02 0.121E+02 -.577E-01 -.262E-02 0.791E-02
-.104E+03 -.209E+03 -.112E+03 0.116E+03 0.223E+03 0.133E+03 -.137E+02 -.136E+02 -.228E+02 -.464E-02 0.490E-02 -.475E-03
0.316E+02 0.939E+02 0.244E+03 -.509E+02 -.987E+02 -.269E+03 0.226E+02 0.414E+01 0.228E+02 -.110E-01 -.113E-01 -.195E-01
-----------------------------------------------------------------------------------------------
-.613E+02 0.112E+02 0.780E+02 -.597E-12 0.142E-13 -.568E-12 0.612E+02 -.112E+02 -.779E+02 0.990E-01 -.451E-01 -.560E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.06709 9.98475 1.32470 -0.478521 0.466955 -0.157583
4.40582 4.09920 3.44768 0.906208 0.069122 -1.143077
1.18057 4.12233 2.87662 0.817079 0.075283 -0.913732
2.57383 1.09342 1.28146 -8.604794 -1.382601 2.684434
5.25799 5.98231 10.00919 0.376410 -0.045128 0.374468
0.02088 6.86313 10.40276 -2.781233 2.010963 2.160536
9.77808 9.32851 0.83679 -1.922114 3.716807 -0.740819
8.31877 0.41727 1.07308 0.345646 -1.492617 0.498739
6.95349 4.73137 1.15004 -0.297182 0.936766 -1.174521
4.78231 0.18429 3.93981 5.432793 -1.344412 -2.464634
0.98789 2.46660 3.89242 -0.775142 0.488685 -0.483615
3.27973 3.75606 4.85032 2.835491 2.797038 -0.051783
1.49721 0.39229 11.27280 2.763626 1.588740 -0.623939
2.52466 11.14026 3.05693 -1.747806 0.094131 -1.781886
6.65188 6.07140 8.66069 -0.582842 0.046336 -0.018928
5.47757 7.10680 0.21300 0.051158 -1.775696 -0.635239
11.12408 7.90425 8.86894 -1.022211 -0.728815 -1.074368
1.33419 5.73783 10.37258 2.477668 -1.108209 -0.932158
1.38714 3.17409 9.41185 1.479315 -2.127758 -2.115703
7.36572 2.34087 10.74450 1.078833 1.597578 0.789770
1.03312 9.54907 5.31775 0.748446 -0.450891 0.162541
10.09611 4.21047 4.36522 1.382055 0.265758 -0.837527
5.49329 11.22800 8.02649 -0.239124 -1.561395 2.310200
8.12602 5.88709 5.30980 -1.992115 1.019440 1.948540
8.18987 10.58768 9.67033 -1.490295 -0.587715 -2.080472
6.02373 2.96822 3.45458 -1.186704 0.072243 0.428197
-0.00726 10.61573 7.90570 -0.570104 1.040994 0.770023
5.82646 3.83973 6.51504 -1.804975 1.314041 0.487550
9.83283 2.05053 9.00843 2.005351 -0.403617 1.120795
3.59464 9.07529 6.91153 0.360278 -1.047293 0.019029
8.38104 6.99060 11.08991 -2.162457 -0.458629 -0.421582
10.90237 0.11794 2.00013 1.299782 1.547678 0.026992
2.22116 6.76445 8.30162 0.310182 -0.998353 0.351204
2.70016 7.33688 1.09875 -0.212438 -0.482410 0.290878
5.36615 6.92479 5.89349 1.866931 -1.214907 1.248458
3.14819 4.11922 7.65985 1.390451 -0.383300 0.016351
2.53800 0.24194 8.76757 -1.424945 0.528568 1.163615
1.28338 6.93894 3.74128 -0.938460 -0.310172 -1.869193
7.68652 1.25129 7.91777 7.776000 1.219296 5.512337
7.81753 9.67872 2.33766 -0.228346 -0.153832 0.439864
7.27067 9.58858 0.61077 0.845110 0.716881 0.913867
4.70312 5.19012 3.46298 -0.205860 -1.115317 -0.123336
3.83230 3.94325 2.52156 0.652841 -0.158556 -0.397143
0.66556 4.06815 1.89606 0.110829 0.020874 0.074287
2.23838 4.38043 2.68530 -0.402720 -0.431499 -0.416289
2.02789 2.08859 1.71975 1.515922 -2.247630 -1.427520
3.47927 1.28848 1.12740 7.937259 1.210807 -1.774622
5.14960 4.89458 10.33835 0.081687 1.456530 -0.389775
4.29194 6.21768 9.54533 0.374060 0.235539 -0.028308
10.44901 6.35077 10.78471 1.509018 0.035730 -1.001347
0.18421 7.62419 -0.00935 -0.547408 -2.732243 -2.635527
1.19438 8.70762 11.29799 0.925682 0.571589 -0.327837
0.30081 7.76099 2.81879 0.657676 -1.135181 1.147071
0.93064 3.11361 7.94630 1.001455 0.054591 0.448279
7.10182 1.22642 5.38865 0.378071 -3.351677 -1.688083
7.68050 5.51573 6.75929 1.125190 0.638961 -2.087308
11.23540 2.58730 8.63053 -2.043950 -0.156368 0.381543
10.16512 10.24598 11.10089 0.758533 -1.737834 0.430721
4.14760 3.61452 6.00007 -1.738679 -0.863397 -2.227932
10.40842 4.50782 2.90161 -1.496594 -0.758928 0.666140
0.52480 4.15185 10.26737 0.015387 2.536013 2.067424
2.88412 3.84852 9.29275 0.161241 -0.573312 -0.524972
6.56286 3.84873 11.02121 2.055094 -1.451129 2.453789
7.05851 1.40171 0.77843 0.645577 1.609193 -1.340635
10.72406 9.86215 2.05321 0.594835 0.741571 1.006480
1.05594 10.27294 3.71687 2.619677 -1.045299 2.625997
0.66873 5.22021 3.64047 1.260043 2.115841 -0.656642
10.92035 2.61210 4.66159 -1.399792 2.389871 0.146239
6.47264 0.92818 7.25409 -11.408710 -1.100261 -6.105378
4.04155 0.86155 8.35338 0.077610 -3.344533 0.484366
8.43753 4.42192 4.55624 1.126336 0.726768 0.267428
10.67173 5.55207 5.40958 -1.089785 -0.988781 -0.029747
8.96066 0.29999 10.87124 -2.879808 -1.400781 -1.520256
6.43653 10.70943 9.65000 -0.230213 -0.523604 -1.904666
7.20485 3.63862 2.40359 -1.823755 0.203458 0.114855
3.34620 0.47775 4.21965 -6.705693 7.170407 5.875017
1.26623 0.31819 7.60147 1.226558 -0.743953 1.997053
0.49037 9.41226 8.99250 -1.341032 0.293251 -1.393568
6.49967 2.91555 5.21196 -1.261567 0.720938 -0.132179
6.76672 4.42925 7.79912 -1.506736 0.369032 0.262164
10.49767 0.34768 8.96847 -0.621702 0.035247 -1.776017
8.80414 2.45620 7.69734 0.135663 -1.772089 0.785089
2.50153 10.20501 6.18960 -0.271708 -3.699372 -0.423813
5.14743 9.72750 7.27121 -2.160108 1.719206 1.122871
8.37273 5.58677 0.78842 -1.110645 0.797791 -0.921922
6.94381 7.87954 0.06952 -0.207915 -1.534457 -0.068860
0.78915 1.00989 2.85598 -2.118099 0.933046 1.641654
9.50351 0.92082 2.29567 -0.901972 -0.426209 -2.118867
0.65166 6.97378 7.65862 0.043003 1.240232 1.521327
2.91231 8.30934 8.45956 1.318986 0.210280 -3.485597
2.48874 5.83307 0.25899 -1.095430 1.503538 0.452491
1.30408 8.33393 0.81074 2.629233 0.005247 1.352954
4.93521 5.28665 5.76113 3.006079 0.322070 0.970689
3.95596 7.85851 5.66086 2.030670 0.721487 2.077303
3.47840 5.73176 7.62002 -1.928144 1.247743 0.716490
2.09643 4.78321 5.40554 0.036874 2.753564 0.915350
2.28027 10.65895 10.28785 0.194268 1.451927 -1.165816
1.71718 1.55622 9.86811 0.023604 0.168177 0.307363
1.31890 7.79829 5.18101 -0.519462 1.990408 -0.838129
2.75269 6.98862 2.78269 -1.404872 0.377403 -1.003707
5.68655 11.11013 5.25773 0.766371 0.442209 -1.538070
8.22160 11.03411 7.81142 2.022877 0.284448 4.031340
9.63758 6.62121 5.49414 -0.584916 0.155230 -0.600900
6.82112 1.66243 9.38207 1.651718 1.580046 0.163266
2.28394 2.59380 4.90993 -3.780383 -6.048381 -2.055657
10.95507 9.89647 6.37093 3.125534 0.571764 -0.229172
6.74019 6.88535 4.79263 0.661231 -0.454556 1.002816
3.97371 10.36847 3.04473 2.819877 -4.496637 -3.776157
6.06753 7.23111 7.49639 0.031598 -1.850940 -0.744684
8.18673 6.40585 9.43438 -1.810090 -0.714324 1.380140
5.56640 1.38045 2.96170 0.057616 0.765337 2.100805
5.73287 5.93895 1.49716 1.132812 -0.804518 -1.521129
4.48049 2.95117 7.34709 1.251941 2.667499 1.996652
4.09001 8.08162 0.46257 0.227393 -1.865027 1.070019
9.65011 7.88464 0.31331 -1.834939 -4.129570 0.928611
-0.05287 0.39430 0.29619 0.709989 0.240829 2.541250
1.67394 4.08365 6.72179 1.116666 -0.253307 0.845351
8.66698 8.92818 9.78090 -1.515740 2.824486 0.699060
7.23641 0.16815 4.97988 -1.312019 2.948091 0.806029
9.18801 2.63666 10.47670 -1.943955 -0.020950 -1.502138
9.43738 8.29882 8.54606 3.312812 -0.683203 -2.171695
-----------------------------------------------------------------------------------
total drift: 0.017113 0.003666 0.010432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.0983764033 eV
energy without entropy= -781.0430496035 energy(sigma->0) = -781.07993414
d Force = 0.8158470E+01[-0.246E+00, 0.166E+02] d Energy = 0.8198608E+01-0.401E-01
d Force = 0.3983181E+03[ 0.338E+03, 0.458E+03] d Ewald = 0.4008893E+03-0.257E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.7538960E+02 (-0.1468528E+04)
number of electron 542.9999882 magnetization
augmentation part 34.3909111 magnetization
free energy = -0.705708767653E+03 energy without entropy= -0.705679453224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 6228
total energy-change (2. order) :-0.9784265E+02 (-0.9658926E+02)
number of electron 542.9999896 magnetization
augmentation part 36.6180568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
0.7168
free energy = -0.803551417422E+03 energy without entropy= -0.803515098924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 6160
total energy-change (2. order) : 0.1361656E+02 (-0.3816346E+01)
number of electron 542.9999903 magnetization
augmentation part 35.6162976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7763
0.7763 0.7763
free energy = -0.789934859458E+03 energy without entropy= -0.789928603248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------