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 2024.03.26 20:00:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = LKU21-SHH-V2, Si31C26O39H78 , Relax atom position (test-2)
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 = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: LKU21-SHH-V2, Si31C26O39H78 , Relax atom
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 0.109 0.179 0.024- 58 1.68 34 1.85 32 1.89 33 1.91
2 0.392 0.061 0.392- 61 1.63 82 1.65 36 1.83 56 1.84
3 0.099 0.422 0.133- 58 1.65 60 1.67 68 1.67 40 1.83
4 0.310 0.532 0.223- 130 1.47 108 1.48 60 1.65 59 1.67
5 0.155 0.114 0.477- 169 1.47 61 1.63 63 1.64 62 1.67 65 2.02
6 0.374 0.150 0.910- 74 1.65 85 1.65 64 1.68 33 1.85
7 0.187 0.353 0.558- 104 1.48 65 1.72 50 1.83 53 1.86
8 0.361 0.392 0.769- 66 1.66 64 1.66 67 1.67 50 1.82
9 0.088 0.660 0.024- 173 1.47 78 1.65 68 1.69 35 1.91
10 0.478 0.556 0.409- 119 1.46 70 1.65 59 1.65 91 1.66
11 0.067 0.921 0.123- 90 1.68 37 1.84 35 1.89 32 1.91
12 0.335 0.926 0.171- 69 1.68 37 1.83 54 1.84 36 1.91
13 0.400 0.618 0.876- 96 1.62 77 1.62 72 1.64 66 1.65
14 0.154 0.886 0.624- 63 1.62 73 1.65 76 1.67 47 1.85
15 0.379 0.954 0.729- 171 1.46 74 1.63 76 1.65 75 1.70
16 0.626 0.115 0.030- 80 1.65 85 1.66 79 1.68 44 1.89
17 0.909 0.077 0.419- 112 1.48 62 1.63 89 1.66 39 1.88
18 0.649 0.359 0.175- 80 1.70 86 1.70 51 1.84 41 1.86
19 0.895 0.362 0.302- 81 1.67 41 1.83 40 1.86 39 1.92
20 0.592 0.121 0.555- 134 1.47 82 1.64 83 1.65 52 1.83
21 0.883 0.091 0.873- 94 1.68 44 1.87 42 1.89 34 1.91
22 0.606 0.437 0.744- 92 1.64 67 1.65 84 1.66 57 1.83
23 0.843 0.343 0.777- 84 1.67 49 1.82 42 1.90 43 1.92
24 0.618 0.603 0.044- 96 1.63 88 1.64 86 1.67 48 1.84
25 0.902 0.602 0.433- 81 1.63 71 1.64 87 1.64 45 1.82
26 0.565 0.859 0.133- 126 1.48 88 1.62 69 1.63 79 1.65
27 0.904 0.845 0.298- 90 1.64 87 1.64 89 1.65 55 1.80
28 0.662 0.606 0.571- 92 1.65 91 1.69 45 1.84 46 1.84
29 0.998 0.613 0.782- 97 1.48 78 1.65 93 1.67 43 1.89
30 0.624 0.872 0.638- 95 1.63 83 1.63 75 1.71 46 1.83
31 0.878 0.851 0.758- 94 1.64 93 1.65 95 1.65 47 1.87
32 0.040 0.083 0.136- 153 1.10 137 1.10 1 1.89 11 1.91
33 0.273 0.187 0.026- 138 1.09 154 1.11 6 1.85 1 1.91
34 0.043 0.121 0.892- 139 1.10 155 1.10 1 1.85 21 1.91
35 0.014 0.806 0.022- 140 1.09 156 1.10 11 1.89 9 1.91
36 0.419 0.051 0.237- 141 1.09 157 1.09 2 1.83 12 1.91
37 0.216 0.932 0.070- 142 1.09 158 1.10 12 1.83 11 1.84
38 0.243 0.697 0.525- 116 1.09 118 1.09 117 1.09 73 1.44
39 0.851 0.210 0.349- 159 1.10 143 1.11 17 1.88 19 1.92
40 0.052 0.376 0.276- 160 1.10 144 1.10 3 1.83 19 1.86
41 0.808 0.374 0.171- 161 1.09 145 1.10 19 1.83 18 1.86
42 0.862 0.184 0.742- 146 1.09 162 1.10 21 1.89 23 1.90
43 0.964 0.454 0.792- 147 1.10 163 1.10 29 1.89 23 1.92
44 0.785 0.106 0.999- 148 1.09 164 1.10 21 1.87 16 1.89
45 0.819 0.605 0.566- 149 1.10 165 1.10 25 1.82 28 1.84
46 0.606 0.751 0.539- 150 1.09 166 1.11 30 1.83 28 1.84
47 0.013 0.908 0.694- 151 1.10 167 1.11 14 1.85 31 1.87
48 0.759 0.615 0.974- 100 1.09 99 1.10 98 1.10 24 1.84
49 0.821 0.342 0.932- 103 1.08 102 1.09 101 1.10 23 1.82
50 0.250 0.442 0.671- 168 1.10 152 1.10 8 1.82 7 1.83
51 0.586 0.315 0.313- 106 1.09 107 1.09 105 1.09 18 1.84
52 0.569 0.154 0.707- 111 1.08 110 1.09 109 1.09 20 1.83
53 0.028 0.368 0.560- 114 1.09 113 1.09 115 1.09 7 1.86
54 0.280 0.811 0.266- 120 1.09 121 1.09 122 1.10 12 1.84
55 0.809 0.812 0.180- 125 1.09 123 1.09 124 1.09 27 1.80
56 0.399 0.915 0.452- 127 1.08 128 1.08 129 1.09 2 1.84
57 0.587 0.390 0.893- 131 1.08 132 1.09 133 1.09 22 1.83
58 0.072 0.318 0.040- 3 1.65 1 1.68
59 0.397 0.477 0.323- 10 1.65 4 1.67
60 0.241 0.437 0.143- 4 1.65 3 1.67
61 0.265 0.119 0.390- 5 1.63 2 1.63
62 0.047 0.050 0.408- 17 1.63 5 1.67
63 0.180 0.012 0.572- 14 1.62 5 1.64
64 0.351 0.258 0.817- 8 1.66 6 1.68
65 0.222 0.216 0.600- 170 0.98 7 1.72 5 2.02
66 0.350 0.485 0.877- 13 1.65 8 1.66
67 0.481 0.396 0.691- 22 1.65 8 1.67
68 0.034 0.542 0.089- 3 1.67 9 1.69
69 0.432 0.857 0.089- 26 1.63 12 1.68
70 0.512 0.661 0.320- 135 0.97 10 1.65
71 0.042 0.592 0.447- 136 0.99 25 1.64
72 0.410 0.648 0.739- 172 0.98 13 1.64
73 0.152 0.781 0.529- 38 1.44 14 1.65
74 0.348 0.026 0.845- 15 1.63 6 1.65
75 0.506 0.883 0.726- 15 1.70 30 1.71
76 0.269 0.866 0.708- 15 1.65 14 1.67
77 0.326 0.719 0.936- 174 0.99 13 1.62
78 0.094 0.627 0.886- 29 1.65 9 1.65
79 0.617 0.980 0.080- 26 1.65 16 1.68
80 0.616 0.235 0.104- 16 1.65 18 1.70
81 0.858 0.484 0.370- 25 1.63 19 1.67
82 0.480 0.140 0.470- 20 1.64 2 1.65
83 0.633 0.985 0.555- 30 1.63 20 1.65
84 0.727 0.376 0.699- 22 1.66 23 1.67
85 0.510 0.132 0.949- 6 1.65 16 1.66
86 0.599 0.488 0.128- 24 1.67 18 1.70
87 0.884 0.730 0.377- 27 1.64 25 1.64
88 0.606 0.729 0.107- 26 1.62 24 1.64
89 0.851 0.959 0.362- 27 1.65 17 1.66
90 0.036 0.866 0.253- 27 1.64 11 1.68
91 0.599 0.517 0.475- 10 1.66 28 1.69
92 0.627 0.570 0.703- 22 1.64 28 1.65
93 0.900 0.717 0.799- 31 1.65 29 1.67
94 0.862 0.949 0.859- 31 1.64 21 1.68
95 0.749 0.854 0.700- 30 1.63 31 1.65
96 0.523 0.610 0.941- 13 1.62 24 1.63
97 0.058 0.639 0.673- 29 1.48
98 0.769 0.706 0.955- 48 1.10
99 0.834 0.589 0.026- 48 1.10
100 0.761 0.571 0.891- 48 1.09
101 0.904 0.309 0.964- 49 1.10
102 0.816 0.430 0.964- 49 1.09
103 0.752 0.291 0.965- 49 1.08
104 0.241 0.374 0.445- 7 1.48
105 0.609 0.224 0.321- 51 1.09
106 0.614 0.361 0.390- 51 1.09
107 0.492 0.318 0.309- 51 1.09
108 0.219 0.595 0.285- 4 1.48
109 0.574 0.077 0.760- 52 1.09
110 0.635 0.213 0.737- 52 1.09
111 0.486 0.195 0.722- 52 1.08
112 0.874 0.079 0.541- 17 1.48
113 0.001 0.453 0.587- 53 1.09
114 0.992 0.351 0.475- 53 1.09
115 0.991 0.302 0.617- 53 1.09
116 0.322 0.730 0.563- 38 1.09
117 0.256 0.673 0.435- 38 1.09
118 0.215 0.621 0.572- 38 1.09
119 0.403 0.586 0.505- 10 1.46
120 0.347 0.760 0.306- 54 1.09
121 0.217 0.839 0.330- 54 1.09
122 0.233 0.756 0.206- 54 1.10
123 0.795 0.875 0.112- 55 1.09
124 0.832 0.729 0.142- 55 1.09
125 0.728 0.797 0.226- 55 1.09
126 0.576 0.874 0.259- 26 1.48
127 0.435 0.914 0.538- 56 1.08
128 0.314 0.876 0.456- 56 1.08
129 0.453 0.861 0.397- 56 1.09
130 0.379 0.603 0.144- 4 1.47
131 0.652 0.422 0.952- 57 1.08
132 0.504 0.406 0.931- 57 1.09
133 0.598 0.297 0.888- 57 1.09
134 0.686 0.191 0.508- 20 1.47
135 0.581 0.705 0.334- 70 0.97
136 0.071 0.670 0.466- 71 0.99
137 0.080 0.096 0.222- 32 1.10
138 0.296 0.142 0.105- 33 1.09
139 0.072 0.167 0.815- 34 1.10
140 0.921 0.795 0.010- 35 1.09
141 0.404 0.135 0.198- 36 1.09
142 0.219 0.998 0.003- 37 1.09
143 0.824 0.177 0.264- 39 1.11
144 0.086 0.439 0.337- 40 1.10
145 0.832 0.457 0.132- 41 1.10
146 0.935 0.163 0.686- 42 1.09
147 0.043 0.421 0.752- 43 1.10
148 0.819 0.171 0.057- 44 1.09
149 0.842 0.684 0.612- 45 1.10
150 0.516 0.747 0.515- 46 1.09
151 0.985 0.989 0.653- 47 1.10
152 0.299 0.513 0.634- 50 1.10
153 0.950 0.109 0.145- 32 1.10
154 0.292 0.279 0.042- 33 1.11
155 0.088 0.037 0.886- 34 1.10
156 0.046 0.833 0.937- 35 1.10
157 0.510 0.033 0.224- 36 1.09
158 0.233 0.851 0.022- 37 1.10
159 0.769 0.222 0.394- 39 1.10
160 0.098 0.294 0.291- 40 1.10
161 0.844 0.307 0.117- 41 1.09
162 0.785 0.163 0.691- 42 1.10
163 0.983 0.444 0.884- 43 1.10
164 0.803 0.023 0.042- 44 1.10
165 0.846 0.532 0.620- 45 1.10
166 0.655 0.782 0.464- 46 1.11
167 0.048 0.939 0.776- 47 1.11
168 0.183 0.482 0.725- 50 1.10
169 0.101 0.227 0.463- 5 1.47
170 0.278 0.202 0.662- 65 0.98
171 0.386 0.041 0.639- 15 1.46
172 0.445 0.723 0.725- 72 0.98
173 0.203 0.667 0.076- 9 1.47
174 0.370 0.763 0.996- 77 0.99
LATTYP: Found a simple cubic cell.
ALAT = 11.6300000000
Lattice vectors:
A1 = ( 11.6300000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.6300000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.6300000000)
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 : 1573.0377
direct lattice vectors reciprocal lattice vectors
11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000
0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000
0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523
length of vectors
11.630000000 11.630000000 11.630000000 0.085984523 0.085984523 0.085984523
position of ions in fractional coordinates (direct lattice)
0.108895770 0.179410770 0.024237810
0.392312670 0.060794550 0.391697910
0.098961750 0.421754410 0.133031580
0.310156560 0.531855410 0.222701400
0.155328220 0.113648370 0.477262490
0.374399610 0.149629870 0.910385590
0.186587140 0.352727870 0.557563990
0.361278770 0.391820360 0.768980820
0.088058650 0.659755280 0.023859430
0.478355890 0.556341380 0.408638590
0.066664740 0.921386270 0.123101200
0.334968610 0.925600040 0.171459740
0.400327210 0.617631830 0.875923240
0.153987810 0.885550320 0.623902170
0.378561720 0.954241730 0.728791650
0.625703360 0.114789260 0.029927590
0.909416220 0.076651980 0.418547310
0.649127250 0.358519460 0.175396120
0.894873690 0.362189700 0.301950440
0.591894420 0.120936530 0.554837290
0.883153090 0.090647170 0.873050300
0.606275900 0.437297060 0.744118100
0.843228130 0.342962310 0.776779320
0.617524120 0.603291870 0.044240760
0.901640410 0.601534630 0.432998260
0.564751630 0.859253910 0.133098670
0.903929270 0.845243100 0.297516630
0.661581290 0.606082710 0.570728080
0.998080720 0.613481030 0.782248440
0.623722860 0.872411240 0.638492910
0.877705080 0.850663070 0.758400290
0.040427200 0.083294100 0.136119270
0.272645170 0.187047770 0.026461710
0.043176310 0.120601010 0.891632850
0.013558930 0.805706110 0.021563390
0.418598630 0.050764430 0.236547510
0.215627270 0.931661060 0.069703110
0.242922730 0.696812810 0.524657040
0.851061670 0.210287160 0.348865200
0.051885240 0.375731510 0.275736360
0.808024830 0.374361840 0.170869390
0.862050440 0.184228530 0.741753680
0.964080630 0.454489590 0.791605150
0.785235630 0.105715950 0.999382800
0.819359620 0.604849780 0.566331600
0.606434200 0.751250170 0.539440390
0.012991720 0.908044020 0.693769220
0.759251770 0.614673520 0.974361980
0.821492240 0.342077530 0.931692310
0.249790520 0.441726230 0.671492080
0.585623300 0.314882090 0.313111210
0.568611100 0.154144720 0.707115000
0.027556560 0.367508350 0.559833640
0.279810020 0.811431710 0.266428760
0.808526140 0.811603100 0.180009280
0.398884250 0.914596630 0.452244480
0.587488860 0.389869250 0.892812490
0.072272300 0.318224440 0.040313120
0.397333280 0.477061920 0.322748550
0.241181970 0.437041280 0.142508890
0.264546380 0.119083080 0.389858680
0.046689210 0.049827990 0.408354300
0.180405800 0.011540350 0.571595700
0.351038120 0.257547660 0.817418050
0.222431430 0.215974450 0.600367730
0.349809200 0.485110050 0.876722290
0.481110160 0.396132630 0.690579510
0.034302080 0.541923790 0.088958560
0.431988230 0.857381570 0.088891020
0.511907130 0.661290830 0.319766210
0.041797530 0.592398900 0.447311030
0.409584080 0.648161160 0.738953930
0.152492120 0.780887290 0.528687220
0.347898560 0.026366080 0.845358450
0.505864960 0.882793500 0.725865560
0.269009800 0.866393260 0.708052230
0.326343480 0.719398430 0.936339100
0.093809180 0.627122480 0.885873640
0.617481420 0.979848240 0.079937870
0.616378920 0.235433400 0.104420940
0.858488530 0.483647890 0.369789620
0.480484500 0.140375500 0.469889950
0.633468360 0.985197030 0.555292190
0.726881020 0.375936960 0.698621340
0.510056680 0.131810290 0.948762290
0.599479420 0.487797600 0.127555950
0.884434750 0.729983720 0.376578340
0.606095280 0.728855440 0.106803950
0.851115730 0.959389770 0.362484790
0.036126740 0.866147930 0.253171800
0.598547860 0.517401480 0.475022490
0.626621360 0.570411610 0.703369520
0.899895800 0.716775420 0.798799260
0.861591890 0.948520590 0.858636610
0.748536030 0.854066990 0.700294370
0.522727510 0.610175150 0.941462830
0.058254800 0.639011610 0.673220580
0.769368850 0.706215830 0.954580420
0.833604640 0.588596860 0.025927070
0.760941280 0.570726940 0.891298870
0.903629240 0.308622360 0.963932930
0.816222560 0.429592220 0.963679840
0.751776340 0.291159050 0.964865260
0.241380770 0.374457710 0.445049620
0.609494510 0.224218260 0.321205270
0.614262950 0.361244080 0.389547140
0.491910390 0.318345120 0.308525140
0.218644230 0.594653930 0.285051120
0.574287670 0.076840610 0.760179020
0.635181800 0.212619130 0.737230820
0.486207280 0.195375350 0.721535660
0.874440920 0.079131200 0.541217760
0.000988870 0.452829220 0.587197810
0.992434200 0.350654670 0.474957750
0.991455300 0.301885340 0.616775810
0.321711740 0.729699390 0.562639340
0.256137570 0.673339090 0.434939650
0.215154620 0.621146530 0.572381730
0.402876880 0.586437860 0.504761410
0.347267930 0.760197350 0.305828140
0.216522880 0.839145500 0.329904570
0.232935230 0.756319880 0.206061650
0.794934130 0.875131510 0.112437860
0.831924290 0.729124500 0.142006870
0.728417030 0.796551550 0.226274000
0.575793690 0.873680200 0.258642100
0.435285010 0.914199130 0.537814120
0.314237610 0.875769000 0.455688790
0.452922780 0.861210510 0.397327200
0.379310540 0.603101520 0.143891740
0.651733120 0.421588050 0.951500220
0.503673830 0.406162410 0.930689880
0.598099830 0.296672450 0.887548070
0.685612330 0.191449390 0.508149120
0.581363760 0.705468930 0.333757930
0.071402240 0.669771190 0.466146250
0.079553790 0.096111890 0.221736080
0.296348560 0.141804380 0.105011740
0.072149800 0.167366280 0.814859560
0.921227820 0.795158490 0.010005570
0.403900350 0.135151640 0.197964380
0.219232150 0.997714500 0.003344860
0.823628480 0.177375910 0.263815000
0.086284960 0.439093780 0.336990370
0.831691640 0.456927090 0.132178310
0.935132890 0.163435920 0.686185020
0.042609890 0.420997650 0.751595540
0.819313070 0.171388750 0.057256140
0.841752470 0.683967740 0.612235520
0.515953150 0.747426540 0.514630790
0.985380780 0.989187260 0.653354280
0.298626730 0.513369990 0.634329440
0.950169850 0.109374220 0.145033860
0.292332580 0.278666500 0.042388410
0.087620150 0.037023630 0.886413170
0.046246190 0.832991910 0.936919270
0.510122490 0.033372760 0.224253580
0.232864220 0.851485010 0.022462220
0.768785230 0.221927120 0.394138690
0.097562990 0.294404120 0.291360370
0.844132640 0.306504580 0.116834820
0.785272120 0.163247600 0.691375250
0.982737480 0.443533540 0.883899800
0.803486340 0.023418710 0.042076710
0.845528850 0.531914970 0.620405690
0.655333830 0.782485690 0.463971200
0.048336160 0.939200180 0.776384930
0.183497500 0.481984410 0.724889410
0.100556930 0.226574380 0.462565020
0.278466840 0.202092550 0.661534940
0.385689110 0.041180780 0.638625580
0.445099890 0.723243120 0.725420740
0.202612040 0.666612760 0.076410300
0.370360490 0.762624850 0.995543310
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
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
----------------------------------------------------------------------------------------
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)
0.042992261 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042992261 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042992261 0.000000000 0.000000000 0.500000000
Length of vectors
0.042992261 0.042992261 0.042992261
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
0.042992 0.000000 0.000000 1.000000
0.000000 0.042992 0.000000 1.000000
0.000000 0.000000 0.042992 1.000000
0.042992 0.042992 0.000000 1.000000
0.000000 0.042992 0.042992 1.000000
0.042992 0.000000 0.042992 1.000000
0.042992 0.042992 0.042992 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 360
number of dos NEDOS = 301 number of ions NIONS = 174
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1563 max aug-charges IRDMAX= 4790
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 31 26 39 78
NGX,Y,Z is equivalent to a cutoff of 8.58, 8.58, 8.58 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.15, 17.15, 17.15 a.u.
SYSTEM = LKU21-SHH-V2, Si31C26O39H78 , Relax atom
POSCAR = LKU21-SHH-V2, Si31C26O39H78 , Relax atom
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. 18.97 18.97 18.97*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= -0.309E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 540.0000 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 = 0.69E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 9.04 61.01
Fermi-wavevector in a.u.,A,eV,Ry = 1.146286 2.166167 17.877673 1.313972
Thomas-Fermi vector in A = 2.282971
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 90
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 : 1573.04
direct lattice vectors reciprocal lattice vectors
11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000
0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000
0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523
length of vectors
11.630000000 11.630000000 11.630000000 0.085984523 0.085984523 0.085984523
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04299226 0.00000000 0.00000000 0.125
0.00000000 0.04299226 0.00000000 0.125
0.00000000 0.00000000 0.04299226 0.125
0.04299226 0.04299226 0.00000000 0.125
0.00000000 0.04299226 0.04299226 0.125
0.04299226 0.00000000 0.04299226 0.125
0.04299226 0.04299226 0.04299226 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)
0.10889577 0.17941077 0.02423781
0.39231267 0.06079455 0.39169791
0.09896175 0.42175441 0.13303158
0.31015656 0.53185541 0.22270140
0.15532822 0.11364837 0.47726249
0.37439961 0.14962987 0.91038559
0.18658714 0.35272787 0.55756399
0.36127877 0.39182036 0.76898082
0.08805865 0.65975528 0.02385943
0.47835589 0.55634138 0.40863859
0.06666474 0.92138627 0.12310120
0.33496861 0.92560004 0.17145974
0.40032721 0.61763183 0.87592324
0.15398781 0.88555032 0.62390217
0.37856172 0.95424173 0.72879165
0.62570336 0.11478926 0.02992759
0.90941622 0.07665198 0.41854731
0.64912725 0.35851946 0.17539612
0.89487369 0.36218970 0.30195044
0.59189442 0.12093653 0.55483729
0.88315309 0.09064717 0.87305030
0.60627590 0.43729706 0.74411810
0.84322813 0.34296231 0.77677932
0.61752412 0.60329187 0.04424076
0.90164041 0.60153463 0.43299826
0.56475163 0.85925391 0.13309867
0.90392927 0.84524310 0.29751663
0.66158129 0.60608271 0.57072808
0.99808072 0.61348103 0.78224844
0.62372286 0.87241124 0.63849291
0.87770508 0.85066307 0.75840029
0.04042720 0.08329410 0.13611927
0.27264517 0.18704777 0.02646171
0.04317631 0.12060101 0.89163285
0.01355893 0.80570611 0.02156339
0.41859863 0.05076443 0.23654751
0.21562727 0.93166106 0.06970311
0.24292273 0.69681281 0.52465704
0.85106167 0.21028716 0.34886520
0.05188524 0.37573151 0.27573636
0.80802483 0.37436184 0.17086939
0.86205044 0.18422853 0.74175368
0.96408063 0.45448959 0.79160515
0.78523563 0.10571595 0.99938280
0.81935962 0.60484978 0.56633160
0.60643420 0.75125017 0.53944039
0.01299172 0.90804402 0.69376922
0.75925177 0.61467352 0.97436198
0.82149224 0.34207753 0.93169231
0.24979052 0.44172623 0.67149208
0.58562330 0.31488209 0.31311121
0.56861110 0.15414472 0.70711500
0.02755656 0.36750835 0.55983364
0.27981002 0.81143171 0.26642876
0.80852614 0.81160310 0.18000928
0.39888425 0.91459663 0.45224448
0.58748886 0.38986925 0.89281249
0.07227230 0.31822444 0.04031312
0.39733328 0.47706192 0.32274855
0.24118197 0.43704128 0.14250889
0.26454638 0.11908308 0.38985868
0.04668921 0.04982799 0.40835430
0.18040580 0.01154035 0.57159570
0.35103812 0.25754766 0.81741805
0.22243143 0.21597445 0.60036773
0.34980920 0.48511005 0.87672229
0.48111016 0.39613263 0.69057951
0.03430208 0.54192379 0.08895856
0.43198823 0.85738157 0.08889102
0.51190713 0.66129083 0.31976621
0.04179753 0.59239890 0.44731103
0.40958408 0.64816116 0.73895393
0.15249212 0.78088729 0.52868722
0.34789856 0.02636608 0.84535845
0.50586496 0.88279350 0.72586556
0.26900980 0.86639326 0.70805223
0.32634348 0.71939843 0.93633910
0.09380918 0.62712248 0.88587364
0.61748142 0.97984824 0.07993787
0.61637892 0.23543340 0.10442094
0.85848853 0.48364789 0.36978962
0.48048450 0.14037550 0.46988995
0.63346836 0.98519703 0.55529219
0.72688102 0.37593696 0.69862134
0.51005668 0.13181029 0.94876229
0.59947942 0.48779760 0.12755595
0.88443475 0.72998372 0.37657834
0.60609528 0.72885544 0.10680395
0.85111573 0.95938977 0.36248479
0.03612674 0.86614793 0.25317180
0.59854786 0.51740148 0.47502249
0.62662136 0.57041161 0.70336952
0.89989580 0.71677542 0.79879926
0.86159189 0.94852059 0.85863661
0.74853603 0.85406699 0.70029437
0.52272751 0.61017515 0.94146283
0.05825480 0.63901161 0.67322058
0.76936885 0.70621583 0.95458042
0.83360464 0.58859686 0.02592707
0.76094128 0.57072694 0.89129887
0.90362924 0.30862236 0.96393293
0.81622256 0.42959222 0.96367984
0.75177634 0.29115905 0.96486526
0.24138077 0.37445771 0.44504962
0.60949451 0.22421826 0.32120527
0.61426295 0.36124408 0.38954714
0.49191039 0.31834512 0.30852514
0.21864423 0.59465393 0.28505112
0.57428767 0.07684061 0.76017902
0.63518180 0.21261913 0.73723082
0.48620728 0.19537535 0.72153566
0.87444092 0.07913120 0.54121776
0.00098887 0.45282922 0.58719781
0.99243420 0.35065467 0.47495775
0.99145530 0.30188534 0.61677581
0.32171174 0.72969939 0.56263934
0.25613757 0.67333909 0.43493965
0.21515462 0.62114653 0.57238173
0.40287688 0.58643786 0.50476141
0.34726793 0.76019735 0.30582814
0.21652288 0.83914550 0.32990457
0.23293523 0.75631988 0.20606165
0.79493413 0.87513151 0.11243786
0.83192429 0.72912450 0.14200687
0.72841703 0.79655155 0.22627400
0.57579369 0.87368020 0.25864210
0.43528501 0.91419913 0.53781412
0.31423761 0.87576900 0.45568879
0.45292278 0.86121051 0.39732720
0.37931054 0.60310152 0.14389174
0.65173312 0.42158805 0.95150022
0.50367383 0.40616241 0.93068988
0.59809983 0.29667245 0.88754807
0.68561233 0.19144939 0.50814912
0.58136376 0.70546893 0.33375793
0.07140224 0.66977119 0.46614625
0.07955379 0.09611189 0.22173608
0.29634856 0.14180438 0.10501174
0.07214980 0.16736628 0.81485956
0.92122782 0.79515849 0.01000557
0.40390035 0.13515164 0.19796438
0.21923215 0.99771450 0.00334486
0.82362848 0.17737591 0.26381500
0.08628496 0.43909378 0.33699037
0.83169164 0.45692709 0.13217831
0.93513289 0.16343592 0.68618502
0.04260989 0.42099765 0.75159554
0.81931307 0.17138875 0.05725614
0.84175247 0.68396774 0.61223552
0.51595315 0.74742654 0.51463079
0.98538078 0.98918726 0.65335428
0.29862673 0.51336999 0.63432944
0.95016985 0.10937422 0.14503386
0.29233258 0.27866650 0.04238841
0.08762015 0.03702363 0.88641317
0.04624619 0.83299191 0.93691927
0.51012249 0.03337276 0.22425358
0.23286422 0.85148501 0.02246222
0.76878523 0.22192712 0.39413869
0.09756299 0.29440412 0.29136037
0.84413264 0.30650458 0.11683482
0.78527212 0.16324760 0.69137525
0.98273748 0.44353354 0.88389980
0.80348634 0.02341871 0.04207671
0.84552885 0.53191497 0.62040569
0.65533383 0.78248569 0.46397120
0.04833616 0.93920018 0.77638493
0.18349750 0.48198441 0.72488941
0.10055693 0.22657438 0.46256502
0.27846684 0.20209255 0.66153494
0.38568911 0.04118078 0.63862558
0.44509989 0.72324312 0.72542074
0.20261204 0.66661276 0.07641030
0.37036049 0.76262485 0.99554331
position of ions in cartesian coordinates (Angst):
1.26645781 2.08654726 0.28188573
4.56259635 0.70704062 4.55544669
1.15092515 4.90500379 1.54715728
3.60712079 6.18547842 2.59001728
1.80646720 1.32173054 5.55056276
4.35426746 1.74019539 10.58778441
2.17000844 4.10222513 6.48446920
4.20167210 4.55687079 8.94324694
1.02412210 7.67295391 0.27748517
5.56327900 6.47025025 4.75246680
0.77531093 10.71572232 1.43166696
3.89568493 10.76472847 1.99407678
4.65580545 7.18305818 10.18698728
1.79087823 10.29895022 7.25598224
4.40267280 11.09783132 8.47584689
7.27693008 1.33499909 0.34805787
10.57651064 0.89146253 4.86770522
7.54934992 4.16958132 2.03985688
10.40738101 4.21226621 3.51168362
6.88373210 1.40649184 6.45275768
10.27107044 1.05422659 10.15357499
7.05098872 5.08576481 8.65409350
9.80674315 3.98865167 9.03394349
7.18180552 7.01628445 0.51452004
10.48607797 6.99584775 5.03576976
6.56806146 9.99312297 1.54793753
10.51269741 9.83017725 3.46011841
7.69419040 7.04874192 6.63756757
11.60767877 7.13478438 9.09754936
7.25389686 10.14614272 7.42567254
10.20771008 9.89321150 8.82019537
0.47016834 0.96871038 1.58306711
3.17086333 2.17536557 0.30774969
0.50214049 1.40258975 10.36969005
0.15769036 9.37036206 0.25078223
4.86830207 0.59039032 2.75104754
2.50774515 10.83521813 0.81064717
2.82519135 8.10393298 6.10176138
9.89784722 2.44563967 4.05730228
0.60342534 4.36975746 3.20681387
9.39732877 4.35382820 1.98721101
10.02564662 2.14257780 8.62659530
11.21225773 5.28571393 9.20636789
9.13229038 1.22947650 11.62282196
9.52915238 7.03440294 6.58643651
7.05282975 8.73703948 6.27369174
0.15109370 10.56055195 8.06853603
8.83009809 7.14865304 11.33182983
9.55395475 3.97836167 10.83558157
2.90506375 5.13727605 7.80945289
6.81079898 3.66207871 3.64148337
6.61294709 1.79270309 8.22374745
0.32048279 4.27412211 6.51086523
3.25419053 9.43695079 3.09856648
9.40315901 9.43894405 2.09350793
4.63902383 10.63675881 5.25960330
6.83249544 4.53417938 10.38340926
0.84052685 3.70095024 0.46884159
4.62098605 5.54823013 3.75356564
2.80494631 5.08279009 1.65737839
3.07667440 1.38493622 4.53405645
0.54299551 0.57949952 4.74916051
2.09811945 0.13421427 6.64765799
4.08257334 2.99527929 9.50657192
2.58687753 2.51178285 6.98227670
4.06828100 5.64182988 10.19628023
5.59531116 4.60702249 8.03143970
0.39893319 6.30257368 1.03458805
5.02402311 9.97134766 1.03380256
5.95347992 7.69081235 3.71888102
0.48610527 6.88959921 5.20222728
4.76346285 7.53811429 8.59403421
1.77348336 9.08171918 6.14863237
4.04606025 0.30663751 9.83151877
5.88320948 10.26688840 8.44181646
3.12858397 10.07615361 8.23464743
3.79537467 8.36660374 10.88962373
1.09100076 7.29343444 10.30271043
7.18130891 11.39563503 0.92967743
7.16848684 2.73809044 1.21441553
9.98422160 5.62482496 4.30065328
5.58803474 1.63256706 5.46482012
7.36723703 11.45784146 6.45804817
8.45362626 4.37214684 8.12496618
5.93195919 1.53295367 11.03410543
6.97194565 5.67308609 1.48347570
10.28597614 8.48971066 4.37960609
7.04888811 8.47658877 1.24212994
9.89847594 11.15770303 4.21569811
0.42015399 10.07330043 2.94438803
6.96111161 6.01737921 5.52451156
7.28760642 6.63388702 8.18018752
10.46578815 8.33609813 9.29003539
10.02031368 11.03129446 9.98594377
8.70547403 9.93279909 8.14442352
6.07932094 7.09633699 10.94921271
0.67750332 7.43170502 7.82955535
8.94775973 8.21329010 11.10177028
9.69482196 6.84538148 0.30153182
8.84974709 6.63755431 10.36580586
10.50920806 3.58927805 11.21053998
9.49266837 4.99615752 11.20759654
8.74315883 3.38617975 11.22138297
2.80725836 4.35494317 5.17592708
7.08842115 2.60765836 3.73561729
7.14387811 4.20126865 4.53043324
5.72091784 3.70235375 3.58814738
2.54283239 6.91582521 3.31514453
6.67896560 0.89365629 8.84088200
7.38716433 2.47276048 8.57399444
5.65459067 2.27221532 8.39145973
10.16974790 0.92029586 6.29436255
0.01150056 5.26640383 6.82911053
11.54200975 4.07811381 5.52375863
11.53062514 3.51092650 7.17310267
3.74150754 8.48640391 6.54349552
2.97887994 7.83093362 5.05834813
2.50224823 7.22393414 6.65679952
4.68545811 6.82027231 5.87037520
4.03872603 8.84109518 3.55678127
2.51816109 9.75926217 3.83679015
2.70903672 8.79600020 2.39649699
9.24508393 10.17777946 1.30765231
9.67527949 8.47971793 1.65153990
8.47149006 9.26389453 2.63156662
6.69648061 10.16090073 3.00800762
5.06236467 10.63213588 6.25477822
3.65458340 10.18519347 5.29966063
5.26749193 10.01587823 4.62091534
4.41138158 7.01407068 1.67346094
7.57965619 4.90306902 11.06594756
5.85772664 4.72366883 10.82392330
6.95590102 3.45030059 10.32218405
7.97367140 2.22655641 5.90977427
6.76126053 8.20460366 3.88160473
0.83040805 7.78943894 5.42128089
0.92521058 1.11778128 2.57879061
3.44653375 1.64918494 1.22128654
0.83910217 1.94646984 9.47681668
10.71387955 9.24769324 0.11636478
4.69736107 1.57181357 2.30232574
2.54966990 11.60341964 0.03890072
9.57879922 2.06288183 3.06816845
1.00349408 5.10666066 3.91919800
9.67257377 5.31406206 1.53723375
10.87559551 1.90075975 7.98033178
0.49555302 4.89620267 8.74105613
9.52861100 1.99325116 0.66588891
9.78958123 7.95454482 7.12029910
6.00053513 8.69257066 5.98515609
11.45997847 11.50424783 7.59851028
3.47302887 5.97049298 7.37725139
11.05047536 1.27202218 1.68674379
3.39982791 3.24089139 0.49297721
1.01902234 0.43058482 10.30898517
0.53784319 9.68769591 10.89637111
5.93272456 0.38812520 2.60806914
2.70821088 9.90277067 0.26123562
8.94097222 2.58101241 4.58383296
1.13465757 3.42391992 3.38852110
9.81726260 3.56464827 1.35878896
9.13271476 1.89856959 8.04069416
11.42923689 5.15829507 10.27975467
9.34454613 0.27235960 0.48935214
9.83350053 6.18617110 7.21531817
7.62153244 9.10030857 5.39598506
0.56214954 10.92289809 9.02935674
2.13407593 5.60547869 8.43046384
1.16947710 2.63506004 5.37963118
3.23856935 2.35033636 7.69365135
4.48556435 0.47893247 7.42721550
5.17651172 8.41131749 8.43664321
2.35637803 7.75270640 0.88865179
4.30729250 8.86932701 11.57816870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 28425
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 28566
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 28566
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 28566
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 28596
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 28596
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 28596
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 28576
maximum and minimum number of plane-waves per node : 28596 28425
maximum number of plane-waves: 28596
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 575697. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16916. kBytes
fftplans : 20519. kBytes
grid : 50707. kBytes
one-center: 534. kBytes
wavefun : 457021. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 37
(NGX =120 NGY =120 NGZ =120)
gives a total of 50653 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 540.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1479
Maximum index for augmentation-charges 1509 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.152
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5769
total energy-change (2. order) : 0.2401945E+04 (-0.2266822E+05)
number of electron 540.0000000 magnetization
augmentation part 540.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -8739.71680215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1354.95917058
PAW double counting = 19235.29473268 -18775.54817026
entropy T*S EENTRO = -0.02015731
eigenvalues EBANDS = -683.02797076
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2401.94468376 eV
energy without entropy = 2401.96484108 energy(sigma->0) = 2401.95140287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 7020
total energy-change (2. order) :-0.3281347E+04 (-0.3166820E+04)
number of electron 540.0000000 magnetization
augmentation part 540.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -8739.71680215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1354.95917058
PAW double counting = 19235.29473268 -18775.54817026
entropy T*S EENTRO = 0.03513440
eigenvalues EBANDS = -3964.43071058
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -879.40276434 eV
energy without entropy = -879.43789874 energy(sigma->0) = -879.41447581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 6984
total energy-change (2. order) :-0.2602710E+03 (-0.2585195E+03)
number of electron 540.0000000 magnetization
augmentation part 540.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -8739.71680215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1354.95917058
PAW double counting = 19235.29473268 -18775.54817026
entropy T*S EENTRO = 0.02147913
eigenvalues EBANDS = -4224.68807629
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1139.67378532 eV
energy without entropy = -1139.69526445 energy(sigma->0) = -1139.68094503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 6948
total energy-change (2. order) :-0.5254247E+01 (-0.5235935E+01)
number of electron 540.0000000 magnetization
augmentation part 540.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -8739.71680215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1354.95917058
PAW double counting = 19235.29473268 -18775.54817026
entropy T*S EENTRO = 0.02100471
eigenvalues EBANDS = -4229.94184868
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.92803213 eV
energy without entropy = -1144.94903684 energy(sigma->0) = -1144.93503370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 6966
total energy-change (2. order) :-0.1486341E+00 (-0.1484393E+00)
number of electron 540.0000129 magnetization
augmentation part 30.9272518 magnetization
Broyden mixing:
rms(total) = 0.74389E+01 rms(broyden)= 0.74348E+01
rms(prec ) = 0.88923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -8739.71680215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1354.95917058
PAW double counting = 19235.29473268 -18775.54817026
entropy T*S EENTRO = 0.02098242
eigenvalues EBANDS = -4230.09046049
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.07666623 eV
energy without entropy = -1145.09764865 energy(sigma->0) = -1145.08366037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 6471
total energy-change (2. order) : 0.1173929E+03 (-0.3895866E+02)
number of electron 540.0000093 magnetization
augmentation part 24.4464548 magnetization
Broyden mixing:
rms(total) = 0.35754E+01 rms(broyden)= 0.35737E+01
rms(prec ) = 0.38532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -9725.79805233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.27847732
PAW double counting = 34276.64959832 -33832.72085049
entropy T*S EENTRO = 0.09323091
eigenvalues EBANDS = -3180.19001501
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.68373029 eV
energy without entropy = -1027.77696120 energy(sigma->0) = -1027.71480726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) : 0.5494513E+01 (-0.2539752E+01)
number of electron 540.0000092 magnetization
augmentation part 23.8340005 magnetization
Broyden mixing:
rms(total) = 0.16026E+01 rms(broyden)= 0.16023E+01
rms(prec ) = 0.17572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.1836 1.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -9914.51576890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1440.91753365
PAW double counting = 50717.76458855 -50274.45735764
entropy T*S EENTRO = 0.09185089
eigenvalues EBANDS = -3001.99394518
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022.18921764 eV
energy without entropy = -1022.28106853 energy(sigma->0) = -1022.21983461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6957
total energy-change (2. order) : 0.1114968E+01 (-0.4246138E+00)
number of electron 540.0000093 magnetization
augmentation part 24.1067646 magnetization
Broyden mixing:
rms(total) = 0.62757E+00 rms(broyden)= 0.62748E+00
rms(prec ) = 0.70393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
2.3076 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -9996.40122262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1449.18949705
PAW double counting = 58930.51877314 -58487.45650735
entropy T*S EENTRO = 0.10269489
eigenvalues EBANDS = -2927.03136555
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1021.07424944 eV
energy without entropy = -1021.17694433 energy(sigma->0) = -1021.10848107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 6948
total energy-change (2. order) : 0.1323547E+00 (-0.8378779E-01)
number of electron 540.0000092 magnetization
augmentation part 23.9227099 magnetization
Broyden mixing:
rms(total) = 0.13601E+00 rms(broyden)= 0.13588E+00
rms(prec ) = 0.16165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
2.3236 1.3417 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -10087.42208639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1456.96135346
PAW double counting = 64137.92464428 -63695.71522865
entropy T*S EENTRO = 0.10293377
eigenvalues EBANDS = -2842.79739216
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1020.94189470 eV
energy without entropy = -1021.04482847 energy(sigma->0) = -1020.97620596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 6840
total energy-change (2. order) :-0.2369542E-01 (-0.1125212E-01)
number of electron 540.0000093 magnetization
augmentation part 23.9622320 magnetization
Broyden mixing:
rms(total) = 0.79616E-01 rms(broyden)= 0.79544E-01
rms(prec ) = 0.95750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
2.3288 1.5060 0.9861 0.9861 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -10089.28674874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1457.16172805
PAW double counting = 64198.61857867 -63756.27715413
entropy T*S EENTRO = 0.10844834
eigenvalues EBANDS = -2841.29432331
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1020.96559012 eV
energy without entropy = -1021.07403846 energy(sigma->0) = -1021.00173957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 6723
total energy-change (2. order) :-0.1001564E-01 (-0.3308895E-02)
number of electron 540.0000093 magnetization
augmentation part 23.9698724 magnetization
Broyden mixing:
rms(total) = 0.45535E-01 rms(broyden)= 0.45513E-01
rms(prec ) = 0.55068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
2.2400 2.2400 0.9083 0.9083 1.0372 1.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -10093.57149525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1457.43856008
PAW double counting = 64095.68734636 -63653.33083112
entropy T*S EENTRO = 0.10717956
eigenvalues EBANDS = -2837.31024640
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1020.97560576 eV
energy without entropy = -1021.08278532 energy(sigma->0) = -1021.01133228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 6399
total energy-change (2. order) :-0.7329455E-02 (-0.1215113E-02)
number of electron 540.0000093 magnetization
augmentation part 23.9725046 magnetization
Broyden mixing:
rms(total) = 0.17525E-01 rms(broyden)= 0.17517E-01
rms(prec ) = 0.23172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
2.4321 2.4321 1.0768 1.0768 0.9293 0.9293 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -10097.96714265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1457.71654034
PAW double counting = 63963.37573790 -63520.99988644
entropy T*S EENTRO = 0.10744862
eigenvalues EBANDS = -2833.21951398
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1020.98293521 eV
energy without entropy = -1021.09038383 energy(sigma->0) = -1021.01875142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 7425
total energy-change (2. order) :-0.1242196E-02 (-0.3044802E-03)
number of electron 540.0000093 magnetization
augmentation part 23.9720291 magnetization
Broyden mixing:
rms(total) = 0.86219E-02 rms(broyden)= 0.86146E-02
rms(prec ) = 0.11622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.6490 2.4496 1.1266 1.1266 1.0607 1.0607 0.8148 0.8148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 648.14508944
Ewald energy TEWEN = -15490.08515544
-Hartree energ DENC = -10099.88270726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1457.83722414
PAW double counting = 63918.10708832 -63475.72628340
entropy T*S EENTRO = 0.10773965
eigenvalues EBANDS = -2831.43111986
atomic energy EATOM = 24851.94394699
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1020.98417741 eV
energy without entropy = -1021.09191706 energy(sigma->0) = -1021.02009063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------