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 2025.09.22 12:48:57
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 = 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (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!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.782 0.423 0.867- 107 1.71
2 0.929 0.002 0.794- 95 1.17 53 1.44 103 1.57 4 2.08
3 0.618 0.904 0.875- 81 1.46
4 0.007 0.024 0.736- 113 1.60 103 1.68 2 2.08
5 0.109 0.555 0.518- 51 1.82 106 2.20
6 0.724 0.199 0.532- 47 2.14
7 0.156 0.543 0.915- 76 0.70 128 1.52 59 1.84 15 2.52
8 0.955 0.408 0.742- 72 1.23 13 1.47 22 1.96
9 0.759 0.069 0.713- 97 0.74 124 1.37 56 1.72
10 0.549 0.861 0.053- 125 0.56 131 1.64 39 2.00
11 0.422 0.984 0.386- 31 2.38
12 0.267 0.830 0.140- 58 2.00
13 0.967 0.281 0.732- 22 1.25 8 1.47 113 1.67 72 1.90
14 0.834 0.070 0.267-
15 0.173 0.325 0.934- 33 2.17 26 2.27 7 2.52
16 0.077 0.276 0.847- 26 1.89 33 2.30
17 0.571 0.836 0.145- 134 1.18 49 1.85 58 1.86
18 0.877 0.129 0.077-
19 0.080 0.526 0.084-
20 0.023 0.841 0.000- 41 0.81 104 2.17
21 0.120 0.009 0.299- 118 1.48
22 0.968 0.301 0.694- 13 1.25 113 1.85 8 1.96 72 2.03
23 0.079 0.184 0.124-
24 0.754 0.931 0.436- 31 2.42
25 0.734 0.213 0.997-
26 0.196 0.200 0.879- 33 0.79 16 1.89 15 2.27
27 0.413 0.488 0.300- 65 1.96
28 0.636 0.918 0.634-
29 0.058 0.162 0.226-
30 0.969 0.403 0.337- 92 1.77
31 0.552 0.860 0.426- 61 0.43 11 2.38 24 2.42
32 0.345 0.121 0.764- 93 1.54 46 1.63
33 0.254 0.240 0.880- 26 0.79 15 2.17 16 2.30
34 0.737 0.389 0.222- 90 2.12
35 0.001 0.778 0.686-
36 0.953 0.002 0.536-
37 0.242 0.908 0.893-
38 0.357 0.921 0.493- 112 1.40 50 1.62
39 0.577 0.793 0.997- 131 0.51 10 2.00
40 0.909 0.677 0.780-
41 0.064 0.788 0.009- 20 0.81
42 0.190 0.387 0.310- 85 0.56
43 0.342 0.717 0.319- 96 1.44
44 0.344 0.537 0.826-
45 0.081 0.112 0.551- 135 1.00
46 0.424 0.241 0.756- 93 1.61 32 1.63
47 0.875 0.263 0.566- 6 2.14
48 0.880 0.972 0.584-
49 0.511 0.707 0.116- 71 1.75 17 1.85
50 0.429 0.803 0.479- 38 1.62
51 0.978 0.597 0.548- 5 1.82
52 0.663 0.390 0.673-
53 0.040 0.960 0.811- 99 1.33 2 1.44 103 1.55
54 0.640 0.593 0.223- 88 1.25 90 1.42
55 0.446 0.327 0.695-
56 0.617 0.092 0.695- 9 1.72
57 0.053 0.781 0.564-
58 0.425 0.775 0.161- 17 1.86 12 2.00
59 0.130 0.692 0.937- 7 1.84
60 0.062 0.432 0.800-
61 0.556 0.877 0.437- 31 0.43
62 0.464 0.675 0.538-
63 0.300 0.354 0.066-
64 0.285 0.310 0.006- 102 1.09
65 0.395 0.605 0.255- 27 1.96
66 0.675 0.311 0.361-
67 0.591 0.659 0.913-
68 0.190 0.148 0.978-
69 0.066 0.622 0.330-
70 0.688 0.627 0.155-
71 0.546 0.609 0.076- 49 1.75
72 0.853 0.405 0.727- 8 1.23 13 1.90 22 2.03
73 0.839 0.469 0.169-
74 0.190 0.784 0.789-
75 0.919 0.613 0.868-
76 0.170 0.516 0.896- 7 0.70
77 0.875 0.947 0.858- 95 1.70
78 0.200 0.034 0.090-
79 0.366 0.155 0.536-
80 0.619 0.306 0.864-
81 0.594 0.784 0.859- 3 1.46
82 0.336 0.272 0.656-
83 0.531 0.084 0.242-
84 0.187 0.568 0.288-
85 0.201 0.340 0.307- 42 0.56
86 0.329 0.813 0.592-
87 0.777 0.901 0.758-
88 0.572 0.553 0.251- 54 1.25
89 0.750 0.904 0.326-
90 0.600 0.500 0.197- 54 1.42 34 2.12
91 0.819 0.774 0.971- 104 1.17
92 0.845 0.362 0.307- 30 1.77
93 0.415 0.177 0.800- 98 1.50 32 1.54 46 1.61
94 0.021 0.950 0.639-
95 0.894 0.058 0.822- 2 1.17 77 1.70
96 0.272 0.680 0.354- 43 1.44
97 0.776 0.051 0.692- 9 0.74
98 0.490 0.285 0.807- 93 1.50
99 0.110 0.052 0.820- 53 1.33
100 0.333 0.722 0.973-
101 0.551 0.103 0.787-
102 0.365 0.265 0.017- 64 1.09
103 0.002 0.907 0.769- 53 1.55 2 1.57 4 1.68
104 0.842 0.776 0.007- 91 1.17 20 2.17
105 0.944 0.127 0.662- 113 1.74
106 0.086 0.371 0.496- 5 2.20
107 0.732 0.563 0.856- 1 1.71
108 0.756 0.127 0.920-
109 0.595 0.267 0.601- 116 0.73
110 0.874 0.076 0.004-
111 0.685 0.633 0.536-
112 0.278 0.883 0.524- 38 1.40
113 0.999 0.147 0.712- 4 1.60 13 1.67 105 1.74 22 1.85
114 0.585 0.214 0.301-
115 0.321 0.050 0.678-
116 0.622 0.318 0.591- 109 0.73
117 0.856 0.214 0.452-
118 0.118 0.956 0.341- 21 1.48
119 0.322 0.290 0.237-
120 0.164 0.165 0.360-
121 0.373 0.519 0.419-
122 0.615 0.027 0.307-
123 0.172 0.323 0.090-
124 0.662 0.999 0.720- 9 1.37
125 0.583 0.877 0.065- 10 0.56
126 0.872 0.589 0.744-
127 0.520 0.292 0.370-
128 0.287 0.564 0.906- 7 1.52
129 0.473 0.577 0.558-
130 0.679 0.292 0.083-
131 0.546 0.793 0.008- 39 0.51 10 1.64
132 0.884 0.018 0.148-
133 0.362 0.553 0.054-
134 0.565 0.916 0.168- 17 1.18
135 0.064 0.199 0.554- 45 1.00
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.781791870 0.422843310 0.867329300
0.929425200 0.002331320 0.794191350
0.618036070 0.903649910 0.874823060
0.006610850 0.023835880 0.736419340
0.109199970 0.555024330 0.517887620
0.724345130 0.199452140 0.531779850
0.155650270 0.542905640 0.914954760
0.954626230 0.408071050 0.741832240
0.759409570 0.069460880 0.712964260
0.549461170 0.860640930 0.053279040
0.422491750 0.984000600 0.386030180
0.266637340 0.829823910 0.139542020
0.967379650 0.280596140 0.732005880
0.833659090 0.069898470 0.267059760
0.172920270 0.324911960 0.933539380
0.077233300 0.276152010 0.846550190
0.571165010 0.835831840 0.144683260
0.877053070 0.129065600 0.076929150
0.079626050 0.526186620 0.083980030
0.023255030 0.841204360 0.000063260
0.119949730 0.008927390 0.298874790
0.968201020 0.300979890 0.694131560
0.078941030 0.184111260 0.123773370
0.754008040 0.931413420 0.436397880
0.734439070 0.213361670 0.996815800
0.195899900 0.200275680 0.878895480
0.413094910 0.488486360 0.299949000
0.636423400 0.918467410 0.633739310
0.058418890 0.162486470 0.225697690
0.969182410 0.403492980 0.337021900
0.551959640 0.860183790 0.425563750
0.345251250 0.121205730 0.764156940
0.254197870 0.240040280 0.880264030
0.736624660 0.389118600 0.222051580
0.000833100 0.778323860 0.685821460
0.952923510 0.001942850 0.535669260
0.241882260 0.908261200 0.892727340
0.356666650 0.920733570 0.493153550
0.577223370 0.793324960 0.997062730
0.909149680 0.676882050 0.779837470
0.064252610 0.787541700 0.009117650
0.189526350 0.386810560 0.310484520
0.342073660 0.716679090 0.318796470
0.343925730 0.536689950 0.826264770
0.081486640 0.111777720 0.551297560
0.423805580 0.240998330 0.755983700
0.874763850 0.262644230 0.566172600
0.879726330 0.971514000 0.584233940
0.511208010 0.707074010 0.115828530
0.428992130 0.803204730 0.478528060
0.977730480 0.596873570 0.547653760
0.663104950 0.390317580 0.672999450
0.040129130 0.959855380 0.811288130
0.639821330 0.593240270 0.223241950
0.446122680 0.327152730 0.695327810
0.616867170 0.092486580 0.695013480
0.052930000 0.781117350 0.563574480
0.424664080 0.774787380 0.161188100
0.129584820 0.692075550 0.937046260
0.062413170 0.431932840 0.799779720
0.555889390 0.876923870 0.437440800
0.464341950 0.674502730 0.537951070
0.299512260 0.353733130 0.066056950
0.285096130 0.309883910 0.005595810
0.394769400 0.604914420 0.255371660
0.674969110 0.311368940 0.360811500
0.590949120 0.658902780 0.912874420
0.189574090 0.147866030 0.977632110
0.065942270 0.622214770 0.330496720
0.688222090 0.626891230 0.154625520
0.546472750 0.609399950 0.075644970
0.853254430 0.404979740 0.726892730
0.839298700 0.469251920 0.169485950
0.189552410 0.784447300 0.788759410
0.918763220 0.613241340 0.867639240
0.169940930 0.516433420 0.895983750
0.875278500 0.947335380 0.857502410
0.199767190 0.033947810 0.089849930
0.365650240 0.154558370 0.536168290
0.618658920 0.305816110 0.863523600
0.593933350 0.783979110 0.859057690
0.336279210 0.272429050 0.656200300
0.531352980 0.084275520 0.242313120
0.186608240 0.567509890 0.287753940
0.201029130 0.339565270 0.306700210
0.329484390 0.812843190 0.592410830
0.777312550 0.900618210 0.758321740
0.571995950 0.552766250 0.250692450
0.750240950 0.904419340 0.325966410
0.600349390 0.499784100 0.197207150
0.818522940 0.773601620 0.971348000
0.844773330 0.361852120 0.306652620
0.415013430 0.176562000 0.800313730
0.021213310 0.949560740 0.638757580
0.894014740 0.058033200 0.822342000
0.271578840 0.679991380 0.353892610
0.776154550 0.051103970 0.691815940
0.489788610 0.285466380 0.807320870
0.110347980 0.052492490 0.820254380
0.333002380 0.722229260 0.972720100
0.551044540 0.103221820 0.786764060
0.364755940 0.264956610 0.016778660
0.002473950 0.907044100 0.768978040
0.841903370 0.775569690 0.006571190
0.944182110 0.127447860 0.661849360
0.086016320 0.370581100 0.496347770
0.732184200 0.563136200 0.855790890
0.755756420 0.126668930 0.919720760
0.595193810 0.266654030 0.600754520
0.874232350 0.075697430 0.003614470
0.685099670 0.633064670 0.536405450
0.278340760 0.882673430 0.524264260
0.999082790 0.147340770 0.711704440
0.585052890 0.213666360 0.300568190
0.320677920 0.050272710 0.678074500
0.621633080 0.318248370 0.590771970
0.856409630 0.214391740 0.452472380
0.117780930 0.956009390 0.340604920
0.321947440 0.290014800 0.237262790
0.164102420 0.165350680 0.359706020
0.372855800 0.518993820 0.418567210
0.614707570 0.027353660 0.306835130
0.172222240 0.323228040 0.090373850
0.661574610 0.998765230 0.719534280
0.583031540 0.877018320 0.064873310
0.872072440 0.589135620 0.743947140
0.519815100 0.292224850 0.369774680
0.286994850 0.564088250 0.905651850
0.473429800 0.577170140 0.558058100
0.678749900 0.291964700 0.082860830
0.546207160 0.793204730 0.008462910
0.883843640 0.018228490 0.148462960
0.361589350 0.552978970 0.054489850
0.564708350 0.916031630 0.168274770
0.064030400 0.198615260 0.554289760
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.26 18.26 52.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.287E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
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 : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.78179187 0.42284331 0.86732930
0.92942520 0.00233132 0.79419135
0.61803607 0.90364991 0.87482306
0.00661085 0.02383588 0.73641934
0.10919997 0.55502433 0.51788762
0.72434513 0.19945214 0.53177985
0.15565027 0.54290564 0.91495476
0.95462623 0.40807105 0.74183224
0.75940957 0.06946088 0.71296426
0.54946117 0.86064093 0.05327904
0.42249175 0.98400060 0.38603018
0.26663734 0.82982391 0.13954202
0.96737965 0.28059614 0.73200588
0.83365909 0.06989847 0.26705976
0.17292027 0.32491196 0.93353938
0.07723330 0.27615201 0.84655019
0.57116501 0.83583184 0.14468326
0.87705307 0.12906560 0.07692915
0.07962605 0.52618662 0.08398003
0.02325503 0.84120436 0.00006326
0.11994973 0.00892739 0.29887479
0.96820102 0.30097989 0.69413156
0.07894103 0.18411126 0.12377337
0.75400804 0.93141342 0.43639788
0.73443907 0.21336167 0.99681580
0.19589990 0.20027568 0.87889548
0.41309491 0.48848636 0.29994900
0.63642340 0.91846741 0.63373931
0.05841889 0.16248647 0.22569769
0.96918241 0.40349298 0.33702190
0.55195964 0.86018379 0.42556375
0.34525125 0.12120573 0.76415694
0.25419787 0.24004028 0.88026403
0.73662466 0.38911860 0.22205158
0.00083310 0.77832386 0.68582146
0.95292351 0.00194285 0.53566926
0.24188226 0.90826120 0.89272734
0.35666665 0.92073357 0.49315355
0.57722337 0.79332496 0.99706273
0.90914968 0.67688205 0.77983747
0.06425261 0.78754170 0.00911765
0.18952635 0.38681056 0.31048452
0.34207366 0.71667909 0.31879647
0.34392573 0.53668995 0.82626477
0.08148664 0.11177772 0.55129756
0.42380558 0.24099833 0.75598370
0.87476385 0.26264423 0.56617260
0.87972633 0.97151400 0.58423394
0.51120801 0.70707401 0.11582853
0.42899213 0.80320473 0.47852806
0.97773048 0.59687357 0.54765376
0.66310495 0.39031758 0.67299945
0.04012913 0.95985538 0.81128813
0.63982133 0.59324027 0.22324195
0.44612268 0.32715273 0.69532781
0.61686717 0.09248658 0.69501348
0.05293000 0.78111735 0.56357448
0.42466408 0.77478738 0.16118810
0.12958482 0.69207555 0.93704626
0.06241317 0.43193284 0.79977972
0.55588939 0.87692387 0.43744080
0.46434195 0.67450273 0.53795107
0.29951226 0.35373313 0.06605695
0.28509613 0.30988391 0.00559581
0.39476940 0.60491442 0.25537166
0.67496911 0.31136894 0.36081150
0.59094912 0.65890278 0.91287442
0.18957409 0.14786603 0.97763211
0.06594227 0.62221477 0.33049672
0.68822209 0.62689123 0.15462552
0.54647275 0.60939995 0.07564497
0.85325443 0.40497974 0.72689273
0.83929870 0.46925192 0.16948595
0.18955241 0.78444730 0.78875941
0.91876322 0.61324134 0.86763924
0.16994093 0.51643342 0.89598375
0.87527850 0.94733538 0.85750241
0.19976719 0.03394781 0.08984993
0.36565024 0.15455837 0.53616829
0.61865892 0.30581611 0.86352360
0.59393335 0.78397911 0.85905769
0.33627921 0.27242905 0.65620030
0.53135298 0.08427552 0.24231312
0.18660824 0.56750989 0.28775394
0.20102913 0.33956527 0.30670021
0.32948439 0.81284319 0.59241083
0.77731255 0.90061821 0.75832174
0.57199595 0.55276625 0.25069245
0.75024095 0.90441934 0.32596641
0.60034939 0.49978410 0.19720715
0.81852294 0.77360162 0.97134800
0.84477333 0.36185212 0.30665262
0.41501343 0.17656200 0.80031373
0.02121331 0.94956074 0.63875758
0.89401474 0.05803320 0.82234200
0.27157884 0.67999138 0.35389261
0.77615455 0.05110397 0.69181594
0.48978861 0.28546638 0.80732087
0.11034798 0.05249249 0.82025438
0.33300238 0.72222926 0.97272010
0.55104454 0.10322182 0.78676406
0.36475594 0.26495661 0.01677866
0.00247395 0.90704410 0.76897804
0.84190337 0.77556969 0.00657119
0.94418211 0.12744786 0.66184936
0.08601632 0.37058110 0.49634777
0.73218420 0.56313620 0.85579089
0.75575642 0.12666893 0.91972076
0.59519381 0.26665403 0.60075452
0.87423235 0.07569743 0.00361447
0.68509967 0.63306467 0.53640545
0.27834076 0.88267343 0.52426426
0.99908279 0.14734077 0.71170444
0.58505289 0.21366636 0.30056819
0.32067792 0.05027271 0.67807450
0.62163308 0.31824837 0.59077197
0.85640963 0.21439174 0.45247238
0.11778093 0.95600939 0.34060492
0.32194744 0.29001480 0.23726279
0.16410242 0.16535068 0.35970602
0.37285580 0.51899382 0.41856721
0.61470757 0.02735366 0.30683513
0.17222224 0.32322804 0.09037385
0.66157461 0.99876523 0.71953428
0.58303154 0.87701832 0.06487331
0.87207244 0.58913562 0.74394714
0.51981510 0.29222485 0.36977468
0.28699485 0.56408825 0.90565185
0.47342980 0.57717014 0.55805810
0.67874990 0.29196470 0.08286083
0.54620716 0.79320473 0.00846291
0.88384364 0.01822849 0.14846296
0.36158935 0.55297897 0.05448985
0.56470835 0.91603163 0.16827477
0.06403040 0.19861526 0.55428976
position of ions in cartesian coordinates (Angst):
8.75606894 4.73584507 28.10146932
10.40956224 0.02611078 25.73179974
6.92200398 10.12087899 28.34426714
0.07404152 0.26696186 23.85998662
1.22303966 6.21627250 16.77955889
8.11266546 2.23386397 17.22966714
1.74328302 6.08054317 29.64453422
10.69181378 4.57039576 24.03536458
8.50538718 0.77796186 23.10004202
6.15396510 9.63917842 1.72624090
4.73190760 11.02080672 12.50737783
2.98633821 9.29402779 4.52116145
10.83465208 3.14267677 23.71699051
9.33698181 0.78286286 8.65273622
1.93670702 3.63901395 30.24667591
0.86501296 3.09290251 27.42822616
6.39704811 9.36131661 4.68773762
9.82299438 1.44553472 2.49250446
0.89181176 5.89329014 2.72095297
0.26045634 9.42148883 0.00204962
1.34343698 0.09998677 9.68354320
10.84385142 3.37097477 22.48986254
0.88413954 2.06204611 4.01025719
8.44489005 10.43183030 14.13929131
8.22571758 2.38965070 32.29683192
2.19407888 2.24308762 28.47621355
4.62666299 5.47104723 9.71834760
7.12794208 10.28683499 20.53315364
0.65429157 1.81984846 7.31260516
10.85484299 4.51912138 10.91950956
6.18194797 9.63405845 13.78826550
3.86681400 1.35750418 24.75868486
2.84701614 2.68845114 28.52055457
8.25019619 4.35812832 7.19447119
0.00933072 8.71722723 22.22061530
10.67274331 0.02175992 17.35568402
2.70908131 10.17252544 28.92436582
3.99466648 10.31221598 15.97817502
6.46490174 8.88523955 32.30483245
10.18247642 7.58107896 25.26673403
0.71962923 8.82046704 0.29541186
2.12269512 4.33227827 10.05969845
3.83122499 8.02680581 10.32900563
3.85196818 6.01092744 26.77097855
0.91265037 1.25191046 17.86204094
4.74662250 2.69918130 24.49387188
9.79735512 2.94161538 18.34399224
9.85293490 10.88095680 18.92917966
5.72552971 7.91922891 3.75284437
4.80471186 8.99589298 15.50430914
10.95058138 6.68498398 17.74398182
7.42677544 4.37155690 21.80518218
0.44944626 10.75038026 26.28573541
7.16599890 6.64429102 7.23303918
4.99657402 3.66411058 22.52862104
6.90891230 1.03584970 22.51843675
0.59281600 8.74851432 18.25981315
4.75623770 8.67761866 5.22249444
1.45134998 7.75124616 30.36029882
0.69902750 4.83764781 25.91286293
6.22596117 9.82154734 14.17308192
5.20062984 7.55443058 17.42961467
3.35453731 3.96181106 2.14024518
3.19307666 3.47069979 0.18130424
4.42141728 6.77504150 8.27404178
7.55965403 3.48733213 11.69029260
6.61863014 7.37971114 29.57713121
2.12322981 1.65609954 31.67528036
0.73855342 6.96880542 10.70809373
7.70808741 7.02118178 5.00986685
6.12049480 6.82527944 2.45089703
9.55644962 4.53577309 23.55132445
9.40014544 5.25562150 5.49134478
2.12298699 8.78580976 25.55580488
10.29014806 6.86830301 28.11151138
1.90333842 5.78405430 29.02987350
9.80311920 10.61015626 27.78307808
2.23739253 0.38021547 2.91113773
4.09528269 1.73105374 17.37185260
6.92897990 3.42514043 27.97816464
6.65205352 8.78056603 27.83346916
3.76632715 3.05120536 21.26088972
5.95115338 0.94388582 7.85094509
2.09001229 6.35611077 9.32322766
2.25152626 3.80313102 9.93708680
3.69022517 9.10384373 19.19411089
8.70590056 10.08692395 24.56962438
6.40635464 6.19098200 8.12243538
8.40269864 10.12949661 10.56131168
6.72391317 5.59758192 6.38951166
9.16745693 8.66433814 31.47167520
9.46146130 4.05274374 9.93554489
4.64815042 1.97749440 25.93016485
0.23758907 10.63508029 20.69574559
10.01296509 0.64997184 26.64388080
3.04168301 7.61590346 11.46612056
8.69293096 0.57236446 22.41483646
5.48563243 3.19722346 26.15719619
1.23589738 0.58791589 26.57624191
3.72962666 8.08896771 31.51613124
6.17169885 1.15608438 25.49115554
4.08526653 2.96751403 0.54362858
0.02770824 10.15889392 24.91488850
9.42931774 8.68638053 0.21290656
10.57483963 1.42741603 21.44391926
0.96338278 4.15050832 16.08166775
8.20046304 6.30712544 27.72762484
8.46447190 1.41869202 29.79895262
6.66617067 2.98652514 19.46444645
9.79140232 0.84781122 0.11710883
7.67311630 7.09032430 17.37953658
3.11741651 9.88594242 16.98616202
11.18972725 1.65021662 23.05922386
6.55259237 2.39306323 9.73840936
3.59159270 0.56305435 21.96961380
6.96229050 3.56438174 19.14101183
9.59178786 2.40118749 14.66010511
1.31914642 10.70730517 11.03559941
3.60581133 3.24816576 7.68731440
1.83794710 1.85192762 11.65447505
4.17598496 5.81273078 13.56157760
6.88472478 0.30636099 9.94145821
1.92888909 3.62015405 2.92811274
7.40963563 11.18617058 23.31291067
6.52995325 9.82260518 2.10189524
9.76721133 6.59831894 24.10388734
5.82192912 3.27291832 11.98069963
3.21434232 6.31778840 29.34311994
5.30241376 6.46430557 18.08108244
7.60199888 3.27000464 2.68469089
6.11752019 8.88389298 0.27419828
9.89904877 0.20415909 4.81019990
4.04980072 6.19336446 1.76547114
6.32473352 10.25955426 5.45210255
0.71714048 2.22449091 17.95898822
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
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 210 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 650560. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13853. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 1026 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.6001364E+04 (-0.2418818E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35995.86272624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.58519994
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.01357804
eigenvalues EBANDS = -2408.91711072
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6001.36404010 eV
energy without entropy = 6001.37761814 energy(sigma->0) = 6001.36856611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.4901981E+04 (-0.4717826E+04)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35995.86272624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.58519994
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.00471199
eigenvalues EBANDS = -7310.91645114
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1099.38298972 eV
energy without entropy = 1099.37827772 energy(sigma->0) = 1099.38141905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.8446937E+03 (-0.7937419E+03)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35995.86272624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.58519994
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.03471941
eigenvalues EBANDS = -8155.64019698
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.68925129 eV
energy without entropy = 254.65453188 energy(sigma->0) = 254.67767815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.5222025E+02 (-0.4853972E+02)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35995.86272624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.58519994
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.06912822
eigenvalues EBANDS = -8207.75659784
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.46900280 eV
energy without entropy = 202.53813102 energy(sigma->0) = 202.49204554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.2202276E+01 (-0.2112958E+01)
number of electron 648.0000058 magnetization
augmentation part 49.4095216 magnetization
Broyden mixing:
rms(total) = 0.36408E+03 rms(broyden)= 0.36408E+03
rms(prec ) = 0.36410E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35995.86272624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1874.58519994
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.06975453
eigenvalues EBANDS = -8209.95824764
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 200.26672670 eV
energy without entropy = 200.33648122 energy(sigma->0) = 200.28997821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) :-0.6216549E+03 (-0.5426850E+03)
number of electron 648.0000052 magnetization
augmentation part 25.2987282 magnetization
Broyden mixing:
rms(total) = 0.21117E+03 rms(broyden)= 0.21117E+03
rms(prec ) = 0.21187E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2671
2.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -38092.30990302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1965.79143601
PAW double counting = 9785194.96132009 -9784756.00176208
entropy T*S EENTRO = -0.00529259
eigenvalues EBANDS = -6793.95939836
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.38814138 eV
energy without entropy = -421.38284879 energy(sigma->0) = -421.38637718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5504
total energy-change (2. order) :-0.3402320E+05 (-0.4550499E+05)
number of electron 647.9999808 magnetization
augmentation part 23.7214465 magnetization
Broyden mixing:
rms(total) = 0.30549E+03 rms(broyden)= 0.30549E+03
rms(prec ) = 0.30931E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
1.7223 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -31211.90284203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1876.34864319
PAW double counting = 49559540.48861985-49559125.98013107
entropy T*S EENTRO = 0.00704750
eigenvalues EBANDS = -47583.68804109
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34444.59124510 eV
energy without entropy = -34444.59829259 energy(sigma->0) = -34444.59359426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.2506119E+05 (-0.2636522E+04)
number of electron 647.9999803 magnetization
augmentation part 39.1472673 magnetization
Broyden mixing:
rms(total) = 0.23678E+03 rms(broyden)= 0.23678E+03
rms(prec ) = 0.24046E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
1.4805 0.5569 0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -32671.68995932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.28047887
PAW double counting = 30666729.29133181-30666291.92403770
entropy T*S EENTRO = 0.01873054
eigenvalues EBANDS = -21010.51530403
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9383.40330128 eV
energy without entropy = -9383.42203182 energy(sigma->0) = -9383.40954480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5808
total energy-change (2. order) : 0.1010011E+05 (-0.7740901E+04)
number of electron 648.0000325 magnetization
augmentation part 35.5600033 magnetization
Broyden mixing:
rms(total) = 0.85821E+02 rms(broyden)= 0.85818E+02
rms(prec ) = 0.86759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
1.2106 0.4781 0.4781 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35498.91615415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.69005316
PAW double counting = 21332348.10979182-21331920.48477877
entropy T*S EENTRO = 0.00410095
eigenvalues EBANDS = -8092.83592863
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.70254295 eV
energy without entropy = 716.69844200 energy(sigma->0) = 716.70117596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.6038666E+03 (-0.1785301E+04)
number of electron 648.0000104 magnetization
augmentation part 58.0051960 magnetization
Broyden mixing:
rms(total) = 0.83581E+02 rms(broyden)= 0.83579E+02
rms(prec ) = 0.83769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
1.3436 0.4780 0.4780 0.3516 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34555.68739101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1806.71343530
PAW double counting = 19301546.68959930-19301110.31152807
entropy T*S EENTRO = -0.00569369
eigenvalues EBANDS = -9634.69789105
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 112.83598936 eV
energy without entropy = 112.84168305 energy(sigma->0) = 112.83788726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2147705E+03 (-0.2851804E+03)
number of electron 648.0000022 magnetization
augmentation part 63.1338525 magnetization
Broyden mixing:
rms(total) = 0.93580E+02 rms(broyden)= 0.93579E+02
rms(prec ) = 0.93733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
1.3650 0.4237 0.4237 0.3261 0.3261 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34938.45554612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89133700
PAW double counting = 21250882.40717454-21250450.08534365
entropy T*S EENTRO = -0.04933557
eigenvalues EBANDS = -9475.77827715
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.93453238 eV
energy without entropy = -101.88519681 energy(sigma->0) = -101.91808719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.9401713E+02 (-0.1655841E+02)
number of electron 648.0000066 magnetization
augmentation part 61.5296557 magnetization
Broyden mixing:
rms(total) = 0.92360E+02 rms(broyden)= 0.92359E+02
rms(prec ) = 0.92529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
1.3658 0.4225 0.4225 0.3257 0.3257 0.1244 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35138.25142636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1835.28474317
PAW double counting = 22407028.14671919-22406599.67970764
entropy T*S EENTRO = 0.04162216
eigenvalues EBANDS = -9193.59480892
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.91739983 eV
energy without entropy = -7.95902199 energy(sigma->0) = -7.93127388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.1829336E+02 (-0.3217673E+01)
number of electron 647.9999965 magnetization
augmentation part 61.5411209 magnetization
Broyden mixing:
rms(total) = 0.92011E+02 rms(broyden)= 0.92011E+02
rms(prec ) = 0.92155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4510
1.3714 0.4517 0.4517 0.3748 0.3748 0.2529 0.2529 0.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35164.50317670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1836.70001458
PAW double counting = 22547231.92472008-22546803.60512740
entropy T*S EENTRO = 0.01872162
eigenvalues EBANDS = -9150.29465324
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.37595751 eV
energy without entropy = 10.35723589 energy(sigma->0) = 10.36971697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.2817303E+02 (-0.2555930E+01)
number of electron 647.9999994 magnetization
augmentation part 60.0431181 magnetization
Broyden mixing:
rms(total) = 0.95479E+02 rms(broyden)= 0.95478E+02
rms(prec ) = 0.95616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4027
1.3552 0.4583 0.4583 0.3751 0.3751 0.2416 0.2416 0.0782 0.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35244.69967840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1840.04612298
PAW double counting = 22929960.55417094-22929532.71591458
entropy T*S EENTRO = -0.04445577
eigenvalues EBANDS = -9044.72672032
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.54898341 eV
energy without entropy = 38.59343918 energy(sigma->0) = 38.56380200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.4290741E+01 (-0.4964911E+01)
number of electron 648.0000108 magnetization
augmentation part 60.0607817 magnetization
Broyden mixing:
rms(total) = 0.86708E+02 rms(broyden)= 0.86707E+02
rms(prec ) = 0.86906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4129
1.3523 0.3443 0.4525 0.4525 0.4081 0.4081 0.2852 0.2852 0.0727 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35260.09853213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1844.10023728
PAW double counting = 23708766.72780017-23708339.67630758
entropy T*S EENTRO = -0.04476490
eigenvalues EBANDS = -9028.30416651
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.83972490 eV
energy without entropy = 42.88448980 energy(sigma->0) = 42.85464653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.9723393E+02 (-0.1080398E+02)
number of electron 648.0000175 magnetization
augmentation part 59.1067260 magnetization
Broyden mixing:
rms(total) = 0.94069E+02 rms(broyden)= 0.94069E+02
rms(prec ) = 0.94391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3882
1.3675 0.3943 0.4475 0.4475 0.4179 0.4179 0.2912 0.2912 0.0773 0.0586
0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35152.33957298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1840.68506528
PAW double counting = 22760996.58934112-22760570.26115790
entropy T*S EENTRO = 0.08698454
eigenvalues EBANDS = -9229.29032071
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.39420209 eV
energy without entropy = -54.48118663 energy(sigma->0) = -54.42319694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.1730888E+02 (-0.2647409E+01)
number of electron 648.0000124 magnetization
augmentation part 60.1410634 magnetization
Broyden mixing:
rms(total) = 0.91608E+02 rms(broyden)= 0.91608E+02
rms(prec ) = 0.91880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
1.3677 0.4687 0.4480 0.4480 0.4209 0.4209 0.2996 0.2996 0.0832 0.0832
0.0742 0.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35145.57951087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1840.43903006
PAW double counting = 22895322.39584031-22894896.51654688
entropy T*S EENTRO = 0.04510479
eigenvalues EBANDS = -9218.00469797
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.08532200 eV
energy without entropy = -37.13042678 energy(sigma->0) = -37.10035692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.8092291E+00 (-0.1787588E+01)
number of electron 648.0000142 magnetization
augmentation part 60.5942961 magnetization
Broyden mixing:
rms(total) = 0.92538E+02 rms(broyden)= 0.92538E+02
rms(prec ) = 0.92778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3842
1.3676 0.6867 0.4508 0.4508 0.4362 0.4362 0.3275 0.3275 0.1424 0.1424
0.0751 0.0751 0.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35137.06708188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1839.66938653
PAW double counting = 22777270.66404005-22776844.85751759
entropy T*S EENTRO = -0.09711563
eigenvalues EBANDS = -9226.34172109
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.89455105 eV
energy without entropy = -37.79743542 energy(sigma->0) = -37.86217917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.2683207E+02 (-0.5368860E+01)
number of electron 648.0000072 magnetization
augmentation part 60.4967258 magnetization
Broyden mixing:
rms(total) = 0.98194E+02 rms(broyden)= 0.98194E+02
rms(prec ) = 0.98466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3839
1.3683 0.8497 0.4511 0.4511 0.4404 0.4404 0.3441 0.3441 0.1878 0.1878
0.0782 0.0782 0.0763 0.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35074.73234300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1835.97074604
PAW double counting = 22103687.87659714-22103262.52129028
entropy T*S EENTRO = 0.01808448
eigenvalues EBANDS = -9311.47387029
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.72661734 eV
energy without entropy = -64.74470182 energy(sigma->0) = -64.73264550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1090767E+02 (-0.9713084E+00)
number of electron 648.0000079 magnetization
augmentation part 61.4008716 magnetization
Broyden mixing:
rms(total) = 0.10804E+03 rms(broyden)= 0.10804E+03
rms(prec ) = 0.10826E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4002
1.3905 1.1282 0.4488 0.4488 0.4366 0.4366 0.3735 0.3735 0.2726 0.2726
0.0877 0.0877 0.0831 0.0816 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35029.41220359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1832.95830965
PAW double counting = 21668721.22397596-21668296.09597866
entropy T*S EENTRO = -0.11356340
eigenvalues EBANDS = -9364.33028712
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.63428859 eV
energy without entropy = -75.52072519 energy(sigma->0) = -75.59643412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.4411236E+02 (-0.1485277E+01)
number of electron 648.0000070 magnetization
augmentation part 62.3834933 magnetization
Broyden mixing:
rms(total) = 0.11445E+03 rms(broyden)= 0.11445E+03
rms(prec ) = 0.11465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4556
1.6767 1.4389 0.5433 0.5433 0.4483 0.4483 0.4254 0.4254 0.3320 0.3320
0.2098 0.1369 0.0815 0.0815 0.0832 0.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34872.17575086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1824.35954887
PAW double counting = 20909647.42391457-20909222.82900879
entropy T*S EENTRO = 0.05303565
eigenvalues EBANDS = -9556.71384343
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.74664544 eV
energy without entropy = -119.79968109 energy(sigma->0) = -119.76432399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1654725E+03 (-0.1438324E+02)
number of electron 648.0000027 magnetization
augmentation part 62.6948554 magnetization
Broyden mixing:
rms(total) = 0.16317E+03 rms(broyden)= 0.16317E+03
rms(prec ) = 0.16332E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4451
1.8170 1.4399 0.5636 0.5636 0.4559 0.4559 0.4294 0.4294 0.3307 0.3307
0.2133 0.1402 0.0813 0.0813 0.0829 0.0829 0.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34498.97705430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1804.74124785
PAW double counting = 19293842.17519836-19293419.26978987
entropy T*S EENTRO = -0.12729115
eigenvalues EBANDS = -10073.89696127
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.21919181 eV
energy without entropy = -285.09190067 energy(sigma->0) = -285.17676143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.3156377E+02 (-0.2428962E+01)
number of electron 648.0000015 magnetization
augmentation part 64.2705918 magnetization
Broyden mixing:
rms(total) = 0.16999E+03 rms(broyden)= 0.16999E+03
rms(prec ) = 0.17012E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4206
1.8147 1.4387 0.5639 0.5639 0.4574 0.4574 0.4295 0.4295 0.3303 0.3303
0.2141 0.1387 0.0813 0.0813 0.0831 0.0831 0.0487 0.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34448.79661153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.43959941
PAW double counting = 19058602.77317740-19058180.06551173
entropy T*S EENTRO = -0.02235889
eigenvalues EBANDS = -10152.24671351
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -316.78296028 eV
energy without entropy = -316.76060139 energy(sigma->0) = -316.77550732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.8089012E+00 (-0.7286656E+00)
number of electron 647.9999985 magnetization
augmentation part 64.4037000 magnetization
Broyden mixing:
rms(total) = 0.17058E+03 rms(broyden)= 0.17058E+03
rms(prec ) = 0.17072E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
1.8022 1.4388 0.5636 0.5636 0.4574 0.4574 0.4326 0.4326 0.3304 0.3304
0.2133 0.1368 0.0832 0.0832 0.0818 0.0818 0.0870 0.0870 0.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34444.93333107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.41067096
PAW double counting = 19024717.96895959-19024295.25394450
entropy T*S EENTRO = 0.01871284
eigenvalues EBANDS = -10156.93838786
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.59186148 eV
energy without entropy = -317.61057432 energy(sigma->0) = -317.59809909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.7384592E+01 (-0.6083149E+01)
number of electron 648.0000077 magnetization
augmentation part 64.1464429 magnetization
Broyden mixing:
rms(total) = 0.17002E+03 rms(broyden)= 0.17002E+03
rms(prec ) = 0.17017E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3896
1.7997 1.4377 0.5627 0.5627 0.4573 0.4573 0.4325 0.4325 0.3303 0.3303
0.2127 0.1368 0.0832 0.0832 0.0820 0.0820 0.0910 0.0910 0.0634 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34453.63109618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1802.14134807
PAW double counting = 19077911.87553967-19077489.10916921
entropy T*S EENTRO = 0.03678612
eigenvalues EBANDS = -10141.65613640
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.20726937 eV
energy without entropy = -310.24405549 energy(sigma->0) = -310.21953141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1635469E+00 (-0.4957677E-01)
number of electron 648.0000075 magnetization
augmentation part 64.0717755 magnetization
Broyden mixing:
rms(total) = 0.16990E+03 rms(broyden)= 0.16990E+03
rms(prec ) = 0.17005E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3911
1.7002 1.4246 0.5597 0.5597 0.4576 0.4576 0.4292 0.4292 0.3279 0.3279
0.2766 0.1821 0.1821 0.2104 0.1251 0.1170 0.1170 0.0818 0.0818 0.0831
0.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34455.03686061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1802.20363839
PAW double counting = 19084768.15202175-19084345.37961772
entropy T*S EENTRO = 0.04971406
eigenvalues EBANDS = -10140.49517075
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.37081631 eV
energy without entropy = -310.42053037 energy(sigma->0) = -310.38738766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.2807289E+02 (-0.1685247E+01)
number of electron 648.0000076 magnetization
augmentation part 63.0902967 magnetization
Broyden mixing:
rms(total) = 0.16832E+03 rms(broyden)= 0.16832E+03
rms(prec ) = 0.16846E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3739
1.6976 1.4186 0.5579 0.5579 0.4588 0.4588 0.4279 0.4279 0.3284 0.3284
0.2263 0.2109 0.1781 0.1781 0.1253 0.1253 0.1114 0.0818 0.0818 0.0831
0.0831 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34521.46340275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.96724064
PAW double counting = 19333458.60641817-19333035.51654866
entropy T*S EENTRO = 0.00760795
eigenvalues EBANDS = -10050.03469771
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.29792379 eV
energy without entropy = -282.30553174 energy(sigma->0) = -282.30045977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1167588E+00 (-0.4965930E-01)
number of electron 648.0000077 magnetization
augmentation part 63.0730161 magnetization
Broyden mixing:
rms(total) = 0.16764E+03 rms(broyden)= 0.16764E+03
rms(prec ) = 0.16779E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3583
1.6503 1.4131 0.5537 0.5537 0.4612 0.4612 0.4284 0.4284 0.3278 0.3278
0.2069 0.1796 0.1796 0.2110 0.1339 0.1221 0.1179 0.1179 0.0818 0.0818
0.0831 0.0831 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34521.32889589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.93177149
PAW double counting = 19334514.69515599-19334091.60568670
entropy T*S EENTRO = 0.00330067
eigenvalues EBANDS = -10050.24578672
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.41468261 eV
energy without entropy = -282.41798327 energy(sigma->0) = -282.41578283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.3397524E+01 (-0.1565770E-01)
number of electron 648.0000070 magnetization
augmentation part 63.0526029 magnetization
Broyden mixing:
rms(total) = 0.16805E+03 rms(broyden)= 0.16805E+03
rms(prec ) = 0.16820E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3462
1.6568 1.4118 0.5547 0.5547 0.4610 0.4610 0.4285 0.4285 0.3279 0.3279
0.1982 0.2104 0.1826 0.1826 0.1231 0.1180 0.1180 0.0818 0.0818 0.0831
0.0831 0.0870 0.0870 0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34514.43198535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.58984476
PAW double counting = 19298424.80844720-19298001.76875148
entropy T*S EENTRO = 0.02412349
eigenvalues EBANDS = -10060.16934403
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.81220686 eV
energy without entropy = -285.83633034 energy(sigma->0) = -285.82024802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) : 0.7206483E+00 (-0.2021208E+01)
number of electron 648.0000083 magnetization
augmentation part 63.1251848 magnetization
Broyden mixing:
rms(total) = 0.16846E+03 rms(broyden)= 0.16846E+03
rms(prec ) = 0.16861E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3502
1.4691 1.3954 0.5506 0.5506 0.4106 0.4642 0.4642 0.4216 0.4216 0.3304
0.3304 0.1821 0.2009 0.2009 0.2034 0.1814 0.1814 0.1336 0.1336 0.1139
0.0818 0.0818 0.0831 0.0831 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34508.14804103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.28333655
PAW double counting = 19226814.77395848-19226391.73882641
entropy T*S EENTRO = 0.21701801
eigenvalues EBANDS = -10065.61446273
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.09155856 eV
energy without entropy = -285.30857656 energy(sigma->0) = -285.16389789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.4843379E+02 (-0.2036168E+01)
number of electron 648.0000113 magnetization
augmentation part 62.1955402 magnetization
Broyden mixing:
rms(total) = 0.16337E+03 rms(broyden)= 0.16337E+03
rms(prec ) = 0.16352E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3434
1.3662 1.3932 0.5465 0.5572 0.5572 0.4642 0.4642 0.4210 0.4210 0.3322
0.3322 0.2119 0.2119 0.1841 0.1939 0.1939 0.2055 0.1290 0.1290 0.1096
0.0818 0.0818 0.0830 0.0830 0.0879 0.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34638.29388469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.56720239
PAW double counting = 19710056.05907245-19709632.67060370
entropy T*S EENTRO = 0.04309569
eigenvalues EBANDS = -9893.49810996
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.65776927 eV
energy without entropy = -236.70086495 energy(sigma->0) = -236.67213449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1514836E+02 (-0.7220382E+00)
number of electron 648.0000136 magnetization
augmentation part 61.5880777 magnetization
Broyden mixing:
rms(total) = 0.16022E+03 rms(broyden)= 0.16022E+03
rms(prec ) = 0.16037E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3432
1.3904 1.3102 0.6586 0.5654 0.5654 0.4644 0.4644 0.4239 0.4239 0.3313
0.3313 0.2163 0.2163 0.1845 0.1979 0.1979 0.2013 0.1543 0.1543 0.1406
0.1406 0.1157 0.0818 0.0818 0.0831 0.0831 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34680.51761200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.34797936
PAW double counting = 19875398.27681126-19874974.75897162
entropy T*S EENTRO = -0.10737542
eigenvalues EBANDS = -9837.88569441
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.50940428 eV
energy without entropy = -221.40202886 energy(sigma->0) = -221.47361247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.1018072E+02 (-0.3077370E+01)
number of electron 648.0000099 magnetization
augmentation part 62.1201837 magnetization
Broyden mixing:
rms(total) = 0.13987E+03 rms(broyden)= 0.13987E+03
rms(prec ) = 0.14005E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3643
1.3674 1.1647 1.1647 0.6288 0.6288 0.4733 0.4733 0.4419 0.4419 0.3318
0.3318 0.2291 0.2291 0.2466 0.2466 0.1834 0.2240 0.2240 0.1779 0.1779
0.1395 0.1395 0.1163 0.0818 0.0818 0.0831 0.0831 0.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34676.44845498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.09822095
PAW double counting = 19971117.30443873-19970693.68395223
entropy T*S EENTRO = -0.01264464
eigenvalues EBANDS = -9832.72175503
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.32868862 eV
energy without entropy = -211.31604398 energy(sigma->0) = -211.32447374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) : 0.3170564E+02 (-0.6080464E+01)
number of electron 648.0000095 magnetization
augmentation part 60.1745385 magnetization
Broyden mixing:
rms(total) = 0.16782E+03 rms(broyden)= 0.16782E+03
rms(prec ) = 0.16795E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3683
1.4009 1.2537 1.2537 0.6501 0.6501 0.4612 0.4612 0.4432 0.4432 0.3344
0.3344 0.2317 0.2317 0.2698 0.2698 0.1834 0.2425 0.2425 0.2010 0.1510
0.1510 0.1423 0.1423 0.1160 0.0818 0.0818 0.0831 0.0831 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34692.06719416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.83479012
PAW double counting = 19439631.06221355-19439207.91602734
entropy T*S EENTRO = -0.00419629
eigenvalues EBANDS = -9784.66809788
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.62305344 eV
energy without entropy = -179.61885715 energy(sigma->0) = -179.62165468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.4957066E+00 (-0.1722563E+02)
number of electron 648.0000087 magnetization
augmentation part 60.2132880 magnetization
Broyden mixing:
rms(total) = 0.16570E+03 rms(broyden)= 0.16570E+03
rms(prec ) = 0.16584E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3899
1.4772 1.4470 1.4470 0.7278 0.7278 0.4499 0.4499 0.4485 0.4485 0.3414
0.3414 0.3420 0.3420 0.2322 0.2322 0.1834 0.2418 0.2418 0.2100 0.2100
0.1698 0.1698 0.1395 0.1395 0.1162 0.0818 0.0818 0.0831 0.0831 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34706.43810455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.44893172
PAW double counting = 20028698.99698777-20028276.57334591
entropy T*S EENTRO = -0.00319778
eigenvalues EBANDS = -9770.69407665
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.12734684 eV
energy without entropy = -179.12414906 energy(sigma->0) = -179.12628091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.4719146E+01 (-0.9188617E+01)
number of electron 648.0000022 magnetization
augmentation part 57.4817965 magnetization
Broyden mixing:
rms(total) = 0.15800E+03 rms(broyden)= 0.15800E+03
rms(prec ) = 0.15811E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3911
1.5104 1.5104 1.4903 0.7384 0.7384 0.4499 0.4499 0.4409 0.4409 0.3887
0.3887 0.3421 0.3421 0.2320 0.2320 0.1834 0.2368 0.2368 0.2030 0.2030
0.2095 0.1689 0.1689 0.1412 0.1412 0.1162 0.0818 0.0818 0.0831 0.0831
0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34823.84366895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.48345225
PAW double counting = 21286019.95801074-21285599.54103263
entropy T*S EENTRO = 0.10707516
eigenvalues EBANDS = -9653.70749625
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.40820112 eV
energy without entropy = -174.51527628 energy(sigma->0) = -174.44389284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.4545441E+01 (-0.1145341E+02)
number of electron 648.0000138 magnetization
augmentation part 55.8226170 magnetization
Broyden mixing:
rms(total) = 0.15390E+03 rms(broyden)= 0.15390E+03
rms(prec ) = 0.15402E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4053
1.5743 1.5743 1.5357 0.8058 0.8058 0.6302 0.5165 0.5165 0.4073 0.4073
0.3395 0.3395 0.3528 0.2317 0.2317 0.1834 0.2432 0.2432 0.2448 0.2448
0.2127 0.1823 0.1651 0.1651 0.1398 0.1398 0.1162 0.0818 0.0818 0.0831
0.0831 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -34974.38142801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1829.77036388
PAW double counting = 21873846.35225795-21873426.97531591
entropy T*S EENTRO = -0.22904787
eigenvalues EBANDS = -9504.53504837
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.86275977 eV
energy without entropy = -169.63371190 energy(sigma->0) = -169.78641048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.2355939E+01 (-0.1920322E+02)
number of electron 648.0000235 magnetization
augmentation part 50.3541294 magnetization
Broyden mixing:
rms(total) = 0.13350E+03 rms(broyden)= 0.13350E+03
rms(prec ) = 0.13363E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4053
1.5897 1.5897 1.5856 0.8216 0.8216 0.7054 0.5356 0.5356 0.4118 0.4118
0.3387 0.3387 0.2317 0.2317 0.1834 0.3389 0.2464 0.2464 0.2542 0.2542
0.1888 0.1888 0.1665 0.1665 0.1770 0.1395 0.1395 0.0818 0.0818 0.1162
0.0831 0.0831 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35483.29561650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1857.92899023
PAW double counting = 24601707.76650643-24601291.26559706
entropy T*S EENTRO = 0.08899532
eigenvalues EBANDS = -9018.86555813
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.50682115 eV
energy without entropy = -167.59581647 energy(sigma->0) = -167.53648626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.4245043E+02 (-0.8383085E+01)
number of electron 648.0000139 magnetization
augmentation part 48.5053705 magnetization
Broyden mixing:
rms(total) = 0.12184E+03 rms(broyden)= 0.12184E+03
rms(prec ) = 0.12198E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
1.5858 1.5858 1.6092 0.8242 0.8242 0.7603 0.5530 0.5530 0.4138 0.4138
0.3384 0.3384 0.2316 0.2316 0.1834 0.3234 0.2490 0.2490 0.2652 0.2652
0.1857 0.1857 0.1909 0.1730 0.1730 0.1406 0.1406 0.1503 0.0818 0.0818
0.1162 0.0831 0.0831 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35674.78258136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1871.34626272
PAW double counting = 25817896.19350482-25817481.65600671
entropy T*S EENTRO = -0.01794738
eigenvalues EBANDS = -8881.17593793
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.95724727 eV
energy without entropy = -209.93929989 energy(sigma->0) = -209.95126481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.1206499E+05 (-0.1137671E+05)
number of electron 648.0000277 magnetization
augmentation part 44.9234834 magnetization
Broyden mixing:
rms(total) = 0.12833E+03 rms(broyden)= 0.12831E+03
rms(prec ) = 0.12852E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3907
1.5858 1.5858 1.6092 0.8242 0.8242 0.7602 0.5530 0.5530 0.4138 0.4138
0.3384 0.3384 0.2316 0.2316 0.1834 0.3234 0.2490 0.2490 0.2652 0.2652
0.1857 0.1857 0.1909 0.1729 0.1729 0.1406 0.1406 0.1503 0.0818 0.0818
0.1162 0.0831 0.0831 0.0896 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35911.99219915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1887.12222999
PAW double counting = 27001832.68408233-27001420.11953129
entropy T*S EENTRO = 0.02510273
eigenvalues EBANDS = -20722.80331120
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12274.94816802 eV
energy without entropy = -12274.97327076 energy(sigma->0) = -12274.95653560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.1202657E+05 (-0.7696306E+03)
number of electron 648.0000250 magnetization
augmentation part 44.9798232 magnetization
Broyden mixing:
rms(total) = 0.11025E+03 rms(broyden)= 0.11024E+03
rms(prec ) = 0.11045E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3865
1.6316 1.5935 1.5935 0.8313 0.8313 0.7477 0.5612 0.5612 0.4137 0.4137
0.3382 0.3382 0.1834 0.2316 0.2316 0.3047 0.2515 0.2515 0.2751 0.2751
0.2255 0.2041 0.2041 0.1649 0.1649 0.1650 0.1399 0.1399 0.0818 0.0818
0.1161 0.0831 0.0831 0.0896 0.1092 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35913.10046511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1891.44440724
PAW double counting = 26999404.34346487-26998991.74577807
entropy T*S EENTRO = 0.04746894
eigenvalues EBANDS = -8699.50036851
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -248.37581208 eV
energy without entropy = -248.42328102 energy(sigma->0) = -248.39163506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.9070992E+02 (-0.2643185E+02)
number of electron 648.0000218 magnetization
augmentation part 45.1107467 magnetization
Broyden mixing:
rms(total) = 0.11269E+03 rms(broyden)= 0.11269E+03
rms(prec ) = 0.11290E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
1.5962 1.5962 1.6241 0.8347 0.8347 0.7520 0.5660 0.5660 0.4236 0.4236
0.3382 0.3382 0.1834 0.2316 0.2316 0.2815 0.2815 0.3010 0.2489 0.2489
0.2201 0.2201 0.2104 0.1777 0.1619 0.1619 0.0006 0.1391 0.1391 0.0818
0.0818 0.1161 0.0831 0.0831 0.1097 0.1097 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -35991.82989265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1892.04069281
PAW double counting = 27263513.79937856-27263102.48837849
entropy T*S EENTRO = -0.00818551
eigenvalues EBANDS = -8710.73480648
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.08573320 eV
energy without entropy = -339.07754769 energy(sigma->0) = -339.08300470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.3557433E+03 (-0.2594307E+03)
number of electron 648.0000092 magnetization
augmentation part 42.8010461 magnetization
Broyden mixing:
rms(total) = 0.12079E+03 rms(broyden)= 0.12077E+03
rms(prec ) = 0.12103E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3724
1.6296 1.5981 1.5981 0.8250 0.8250 0.7578 0.5646 0.5646 0.4309 0.4309
0.3382 0.3382 0.2316 0.2316 0.1834 0.2970 0.2970 0.2444 0.2444 0.2652
0.2652 0.2211 0.2211 0.1621 0.1621 0.1654 0.1390 0.1390 0.0006 0.1161
0.0818 0.0818 0.0831 0.0831 0.0896 0.0933 0.0933 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36046.57788313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1896.44937415
PAW double counting = 27522054.81102517-27521644.19070238
entropy T*S EENTRO = -0.04265128
eigenvalues EBANDS = -9015.41369607
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -694.82907497 eV
energy without entropy = -694.78642369 energy(sigma->0) = -694.81485788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.3221359E+03 (-0.2087681E+03)
number of electron 648.0000117 magnetization
augmentation part 44.2374726 magnetization
Broyden mixing:
rms(total) = 0.11200E+03 rms(broyden)= 0.11199E+03
rms(prec ) = 0.11221E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3672
1.6328 1.6001 1.6001 0.8300 0.8300 0.7538 0.5675 0.5675 0.4384 0.4384
0.3384 0.3384 0.3141 0.3141 0.2316 0.2316 0.1834 0.2405 0.2405 0.2617
0.2617 0.2253 0.2253 0.1620 0.1620 0.1644 0.1392 0.1392 0.0006 0.1067
0.1067 0.0818 0.0818 0.1161 0.0831 0.0831 0.0896 0.0989 0.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36068.53234568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1900.27927235
PAW double counting = 27485172.39337803-27484761.75711112
entropy T*S EENTRO = -0.10482718
eigenvalues EBANDS = -8675.10698485
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.69315988 eV
energy without entropy = -372.58833271 energy(sigma->0) = -372.65821749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) : 0.1203804E+03 (-0.6813167E+04)
number of electron 647.9994902 magnetization
augmentation part 44.5971958 magnetization
Broyden mixing:
rms(total) = 0.11102E+03 rms(broyden)= 0.11102E+03
rms(prec ) = 0.11124E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
1.6343 1.5997 1.5997 0.8298 0.8298 0.7553 0.5674 0.5674 0.4373 0.4373
0.3384 0.3384 0.3117 0.3117 0.2316 0.2316 0.1834 0.2411 0.2411 0.2617
0.2617 0.2251 0.2251 0.1620 0.1620 0.0222 0.1648 0.1392 0.1392 0.0006
0.1161 0.1069 0.1069 0.0818 0.0818 0.0831 0.0831 0.0896 0.0963 0.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36100.81469704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1899.30556290
PAW double counting = 27605564.13211553-27605151.85014730
entropy T*S EENTRO = -0.29323626
eigenvalues EBANDS = -8522.92783628
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.31277989 eV
energy without entropy = -252.01954362 energy(sigma->0) = -252.21503447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.1717348E+03 (-0.3349395E+03)
number of electron 647.9998611 magnetization
augmentation part 43.9036086 magnetization
Broyden mixing:
rms(total) = 0.11050E+03 rms(broyden)= 0.11050E+03
rms(prec ) = 0.11073E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3519
1.6479 1.5977 1.5977 0.8310 0.8310 0.7588 0.5651 0.5651 0.4388 0.4388
0.3383 0.3383 0.3095 0.3095 0.2316 0.2316 0.1834 0.2369 0.2369 0.2603
0.2603 0.2243 0.2243 0.1623 0.1623 0.1620 0.1392 0.1392 0.1278 0.1278
0.1161 0.0818 0.0818 0.0831 0.0831 0.0896 0.0970 0.0006 0.0242 0.0461
0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36104.89045088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1900.60039232
PAW double counting = 27619037.94937604-27618627.75891709
entropy T*S EENTRO = -0.30603866
eigenvalues EBANDS = -8689.77735226
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.04753196 eV
energy without entropy = -423.74149330 energy(sigma->0) = -423.94551907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.2456504E+02 (-0.1078949E+02)
number of electron 648.0000167 magnetization
augmentation part 43.8854867 magnetization
Broyden mixing:
rms(total) = 0.10962E+03 rms(broyden)= 0.10962E+03
rms(prec ) = 0.10984E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.6478 1.5978 1.5978 0.8310 0.8310 0.7585 0.5647 0.5647 0.4386 0.4386
0.3383 0.3383 0.3083 0.3083 0.2316 0.2316 0.1834 0.2604 0.2604 0.2361
0.2361 0.2240 0.2240 0.1623 0.1623 0.1616 0.1392 0.1392 0.1310 0.1310
0.1161 0.0818 0.0818 0.0831 0.0831 0.0896 0.0990 0.0006 0.0074 0.0261
0.0473 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36138.27695018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1901.64767866
PAW double counting = 27796922.29396841-27796512.09230477
entropy T*S EENTRO = -0.24651379
eigenvalues EBANDS = -8632.94383082
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48249394 eV
energy without entropy = -399.23598015 energy(sigma->0) = -399.40032268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) :-0.1270247E+05 (-0.1129454E+05)
number of electron 647.9866897 magnetization
augmentation part 43.9595248 magnetization
Broyden mixing:
rms(total) = 0.11927E+03 rms(broyden)= 0.11924E+03
rms(prec ) = 0.11950E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3372
1.6485 1.5977 1.5977 0.8315 0.8315 0.7590 0.5646 0.5646 0.4384 0.4384
0.3383 0.3383 0.3106 0.3106 0.2316 0.2316 0.1834 0.2365 0.2365 0.2605
0.2605 0.2247 0.2247 0.1623 0.1623 0.1609 0.1330 0.1330 0.1392 0.1392
0.0261 0.1161 0.0818 0.0818 0.0831 0.0831 0.0896 0.0995 0.0006 0.0168
0.0284 0.0514 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36159.88181143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1903.22846421
PAW double counting = 27971345.57189838-27970935.85863616
entropy T*S EENTRO = -0.09702033
eigenvalues EBANDS = -21315.05529356
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13101.95694033 eV
energy without entropy = -13101.85992000 energy(sigma->0) = -13101.92460022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.6242817E+04 (-0.2395688E+03)
number of electron 647.9992900 magnetization
augmentation part 43.1858727 magnetization
Broyden mixing:
rms(total) = 0.12003E+03 rms(broyden)= 0.12003E+03
rms(prec ) = 0.12030E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3298
1.6120 1.6013 1.6013 0.8417 0.8417 0.7648 0.5609 0.5609 0.4328 0.4328
0.3379 0.3379 0.2999 0.2999 0.2316 0.2316 0.1834 0.2320 0.2320 0.2625
0.2625 0.2270 0.2270 0.1596 0.1596 0.1628 0.1628 0.1466 0.1396 0.1396
0.1160 0.0818 0.0818 0.0831 0.0831 0.0896 0.0940 0.0140 0.0006 0.0139
0.0139 0.0317 0.0603 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36161.55416407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1908.31688130
PAW double counting = 27971152.59562637-27970742.64887930
entropy T*S EENTRO = -0.20271224
eigenvalues EBANDS = -15075.78260802
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6859.14039740 eV
energy without entropy = -6858.93768516 energy(sigma->0) = -6859.07282666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.6447271E+04 (-0.4491984E+03)
number of electron 647.9998948 magnetization
augmentation part 43.4241489 magnetization
Broyden mixing:
rms(total) = 0.10806E+03 rms(broyden)= 0.10804E+03
rms(prec ) = 0.10829E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2624
1.2266 1.2266 0.7092 0.7092 0.5565 0.5565 0.4465 0.3667 0.3667 0.2316
0.2316 0.1629 0.3195 0.2820 0.2820 0.2277 0.2277 0.2049 0.2049 0.1799
0.1799 0.1939 0.1532 0.1532 0.1536 0.1229 0.1229 0.0056 0.0006 0.0164
0.0164 0.0394 0.0544 0.0544 0.0807 0.0807 0.0923 0.0923 0.0810 0.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -36147.83834867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1909.59359005
PAW double counting = 27643299.06616131-27642888.84118078
entropy T*S EENTRO = -0.19495400
eigenvalues EBANDS = -8643.79016568
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86943920 eV
energy without entropy = -411.67448520 energy(sigma->0) = -411.80445454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.1300581E+04 (-0.4128654E+03)
number of electron 647.9971744 magnetization
augmentation part 22.4295119 magnetization
Broyden mixing:
rms(total) = 0.74049E+02 rms(broyden)= 0.74042E+02
rms(prec ) = 0.74748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2603
1.2703 1.2703 0.7019 0.7019 0.5740 0.5740 0.4372 0.3911 0.3911 0.2311
0.2311 0.1615 0.2904 0.2904 0.2370 0.2370 0.2152 0.2152 0.1981 0.1785
0.1785 0.1730 0.1730 0.1630 0.1630 0.1247 0.1247 0.0056 0.0006 0.0163
0.0163 0.0357 0.0507 0.0507 0.0979 0.0979 0.0856 0.0856 0.0700 0.0700
0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -39020.22018331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2076.30706708
PAW double counting = 40348075.20235658-40347657.89766103
entropy T*S EENTRO = 0.03630289
eigenvalues EBANDS = -7246.01376860
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1712.45042782 eV
energy without entropy = -1712.48673071 energy(sigma->0) = -1712.46252878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1447029E+03 (-0.9870767E+02)
number of electron 648.0020978 magnetization
augmentation part 21.3333678 magnetization
Broyden mixing:
rms(total) = 0.76157E+02 rms(broyden)= 0.76156E+02
rms(prec ) = 0.76826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2593
1.2949 1.2949 0.7027 0.7027 0.5730 0.5730 0.3905 0.3905 0.4297 0.2316
0.2316 0.1609 0.2833 0.2833 0.2384 0.2384 0.1523 0.1523 0.1983 0.1983
0.2262 0.2016 0.1814 0.1814 0.1552 0.1377 0.1377 0.1284 0.1284 0.0056
0.0006 0.0163 0.0163 0.0375 0.0540 0.0540 0.0790 0.0790 0.0903 0.0903
0.0837 0.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -38752.89870896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2060.50391629
PAW double counting = 39025333.74981856-39024924.29773164
entropy T*S EENTRO = -0.02126571
eigenvalues EBANDS = -7344.91904877
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1567.74756166 eV
energy without entropy = -1567.72629595 energy(sigma->0) = -1567.74047309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) :-0.1464189E+03 (-0.4081101E+02)
number of electron 647.9995138 magnetization
augmentation part 21.7300990 magnetization
Broyden mixing:
rms(total) = 0.76034E+02 rms(broyden)= 0.76033E+02
rms(prec ) = 0.76722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2595
1.2717 1.2717 0.6989 0.6989 0.5672 0.5672 0.4567 0.3867 0.3867 0.1597
0.2231 0.2231 0.2248 0.2248 0.2843 0.2843 0.2420 0.2420 0.2135 0.2135
0.2246 0.1854 0.1854 0.2006 0.1576 0.1482 0.1482 0.1313 0.1313 0.0056
0.0006 0.0163 0.0163 0.0369 0.0532 0.0532 0.0815 0.0815 0.0973 0.0973
0.1039 0.0806 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -38634.04135343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2053.28336057
PAW double counting = 38379321.10829097-38378915.63496233
entropy T*S EENTRO = -0.14208200
eigenvalues EBANDS = -7598.87518553
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1714.16647318 eV
energy without entropy = -1714.02439118 energy(sigma->0) = -1714.11911251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.2106974E+03 (-0.1135680E+02)
number of electron 648.0006822 magnetization
augmentation part 22.2363820 magnetization
Broyden mixing:
rms(total) = 0.74215E+02 rms(broyden)= 0.74215E+02
rms(prec ) = 0.74887E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2630
1.2403 1.2403 0.6981 0.6981 0.5557 0.5557 0.4739 0.3125 0.3125 0.3954
0.3954 0.2408 0.2408 0.1572 0.2998 0.2998 0.2383 0.2383 0.2278 0.2278
0.2118 0.2118 0.1847 0.1847 0.1798 0.1620 0.1620 0.1353 0.1353 0.0056
0.0006 0.0163 0.0163 0.1253 0.1253 0.0369 0.0534 0.0534 0.0826 0.0826
0.0937 0.0937 0.0851 0.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -38540.50682188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2047.53202008
PAW double counting = 38036423.24521972-38036016.32193575
entropy T*S EENTRO = -0.01973738
eigenvalues EBANDS = -7477.53330777
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1503.46910442 eV
energy without entropy = -1503.44936704 energy(sigma->0) = -1503.46252529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.1184243E+03 (-0.6591288E+01)
number of electron 648.0012337 magnetization
augmentation part 22.4067801 magnetization
Broyden mixing:
rms(total) = 0.73304E+02 rms(broyden)= 0.73304E+02
rms(prec ) = 0.73982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2408
1.2265 0.7524 0.7524 0.6380 0.4416 0.4416 0.3709 0.3709 0.3457 0.3457
0.2188 0.2188 0.2509 0.2509 0.2376 0.2376 0.2658 0.0758 0.1905 0.1905
0.2051 0.2051 0.1644 0.1644 0.1636 0.1135 0.1135 0.0070 0.0006 0.0155
0.0300 0.0300 0.0973 0.0973 0.0400 0.0594 0.0594 0.0699 0.0699 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -38515.61244213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2044.84446850
PAW double counting = 38019215.11317021-38018799.76136646
entropy T*S EENTRO = -0.18296436
eigenvalues EBANDS = -7389.58112209
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1385.04479777 eV
energy without entropy = -1384.86183341 energy(sigma->0) = -1384.98380965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) :-0.1314133E+10 (-0.6919352E+09)
number of electron 651.4570654 magnetization
augmentation part 16.4611625 magnetization
Broyden mixing:
rms(total) = 0.86606E+02 rms(broyden)= 0.86539E+02
rms(prec ) = 0.87339E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2377
1.2253 0.7535 0.7535 0.6393 0.4436 0.4436 0.3673 0.3673 0.3463 0.3463
0.2298 0.2298 0.2538 0.2538 0.2675 0.2364 0.2364 0.0700 0.1939 0.1939
0.2043 0.2043 0.1606 0.1606 0.1582 0.0069 0.0006 0.0157 0.0337 0.0337
0.1050 0.1050 0.0743 0.0743 0.0875 0.0875 0.0400 0.0493 0.0732 0.1139
0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -38154.67157101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2016.28404565
PAW double counting = 35132600.27135082-35132188.75690084
entropy T*S EENTRO = -0.02674871
eigenvalues EBANDS = ******************
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1289174E+10 (-0.1201119E+08)
number of electron 645.0362191 magnetization
augmentation part 22.5862012 magnetization
Broyden mixing:
rms(total) = 0.61067E+02 rms(broyden)= 0.61046E+02
rms(prec ) = 0.61953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2440
1.2355 0.7580 0.7580 0.6630 0.4580 0.4580 0.3452 0.3452 0.2537 0.2537
0.3586 0.3586 0.2663 0.2663 0.2676 0.2676 0.2547 0.2178 0.2178 0.0628
0.2042 0.2042 0.1710 0.1710 0.1656 0.1656 0.1607 0.1229 0.1229 0.0070
0.0006 0.0156 0.0306 0.0306 0.0993 0.0993 0.0391 0.0723 0.0723 0.0618
0.0618 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -38082.41372346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2023.21169288
PAW double counting = 34777784.28236732-34777368.76307064
entropy T*S EENTRO = 0.05275063
eigenvalues EBANDS = -24966742.39723702
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24960325.89176172 eV
energy without entropy =-24960325.94451236 energy(sigma->0) =-24960325.90934527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.5535698E+07 (-0.1914981E+08)
number of electron 656.0144325 magnetization
augmentation part 28.0845988 magnetization
Broyden mixing:
rms(total) = 0.61595E+02 rms(broyden)= 0.61585E+02
rms(prec ) = 0.62720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
1.0801 0.7383 0.7383 0.4489 0.4489 0.4318 0.4318 0.3644 0.3644 0.2984
0.2984 0.4011 0.4011 0.2551 0.2551 0.2953 0.2953 0.2353 0.2353 0.0534
0.2232 0.2232 0.1793 0.1793 0.1684 0.1684 0.1699 0.1620 0.1234 0.1234
0.0071 0.0006 0.0154 0.0298 0.0298 0.1004 0.1004 0.0389 0.0741 0.0741
0.0614 0.0614 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -37869.48792232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1993.97816331
PAW double counting = 34508694.88839804-34508279.34382324
entropy T*S EENTRO = -0.05450293
eigenvalues EBANDS = -19431228.32804606
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19424628.21227464 eV
energy without entropy =-19424628.15777171 energy(sigma->0) =-19424628.19410700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.1926453E+08 (-0.3569512E+04)
number of electron 651.2062959 magnetization
augmentation part 29.1064077 magnetization
Broyden mixing:
rms(total) = 0.50617E+02 rms(broyden)= 0.50611E+02
rms(prec ) = 0.52278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2417
1.0337 0.7103 0.7103 0.4642 0.4642 0.4461 0.4461 0.3764 0.3764 0.3074
0.3074 0.3470 0.3470 0.3424 0.3424 0.2435 0.2435 0.2277 0.2277 0.0558
0.2414 0.2121 0.2121 0.1907 0.1907 0.1555 0.1555 0.1635 0.1635 0.1211
0.1211 0.0068 0.0006 0.0160 0.0282 0.0282 0.0380 0.0628 0.0628 0.1045
0.0909 0.0909 0.0791 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -37802.43512697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2000.96863678
PAW double counting = 33228707.90836312-33228293.28126734
entropy T*S EENTRO = 0.01310482
eigenvalues EBANDS = -166767.84783868
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160094.53866970 eV
energy without entropy = -160094.55177453 energy(sigma->0) = -160094.54303798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.2713186E+06 (-0.7858005E+03)
number of electron 651.2062959 magnetization
augmentation part 29.1064077 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 2935.05168468
-Hartree energ DENC = -37689.82370339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1986.54231989
PAW double counting = 32636085.21327543-32635670.19047761
entropy T*S EENTRO = 0.01338350
eigenvalues EBANDS = -438185.03365302
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431413.14339664 eV
energy without entropy = -431413.15678014 energy(sigma->0) = -431413.14785781
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -91.0376 2 -89.1618 3 -91.8912 4 -90.9010 5 -91.8834
6 -91.8082 7-107.1796 8 -93.9399 9 -99.1805 10 -96.1501
11 -93.3735 12 -94.2795 13 -97.6916 14 -89.2600 15 -92.4360
16 -94.3151 17 -89.9886 18 -94.2814 19 -92.6538 20 -96.4318
21 -94.7534 22 -93.9884 23 -95.5589 24 -93.3922 25 -93.9374
26-118.2277 27 -90.0447 28 -93.6089 29 -92.8688 30 -93.7790
31-122.2355 32 -97.2556 33-117.7245 34-103.3750 35 -90.5353
36 -73.0189 37-137.2370 38 -75.4825 39 -80.1931 40 -38.5779
41 -86.7682 42-109.4670 43 -78.7131 44 -72.3732 45 -82.1450
46 -76.2555 47 -75.0969 48 -75.0723 49 -78.6286 50 -76.1611
51 -77.2941 52 -78.9810 53 -71.0883 54 -93.3776 55 -74.8730
56 -76.9817 57 -74.0161 58 -68.8956 59 -76.6800 60 -75.8501
61-130.2484 62 -82.3278 63 -76.3258 64 -79.4773 65 -76.0974
66 -76.3931 67 -73.8360 68 -70.8933 69 -78.6950 70 -90.1242
71 -76.0940 72 -82.5885 73 -74.6711 74 -75.7854 75 -74.7207
76-101.5927 77 -75.7363 78 -78.3778 79 -75.8188 80 -76.4906
81 -74.7395 82 -74.9673 83 -91.5624 84 -61.1184 85-111.3790
86 -80.6880 87 -74.2664 88 -89.2542 89 -75.6776 90 -78.2862
91 -80.3877 92 -76.8354 93 -86.1859 94 -74.9660 95 -79.9340
96 -77.8635 97 -88.8002 98 -77.2990 99 -73.9812 100 -75.0650
101 -79.1357 102 -78.8884 103 -69.9714 104 -79.4948 105 -74.7454
106 -75.5465 107 -75.5613 108 -76.5159 109 -81.7769 110 -76.8859
111 -78.0214 112 -75.3740 113 -85.3259 114 -73.5945 115 -78.1819
116 -37.5000 117 -41.2258 118 -42.0331 119 -44.8142 120 -43.3533
121 -44.3459 122 -41.1083 123 -40.0754 124 -42.3397 125 -88.2200
126 -42.3848 127 -39.2989 128 -46.8592 129 -41.8950 130 -41.8638
131 -72.1429 132 -41.6390 133 -39.7893 134 -55.6567 135 -58.9533
E-fermi : -1.0765 XC(G=0): -5.8959 alpha+bet : -3.7316
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -99.5144 2.00000
2 -60.7365 2.00000
3 -57.5434 2.00000
4 -53.6840 2.00000
5 -52.8573 2.00000
6 -51.9288 2.00000
7 -40.0414 2.00000
8 -38.1581 2.00000
9 -33.8694 2.00000
10 -33.7135 2.00000
11 -31.1257 2.00000
12 -30.3934 2.00000
13 -30.0297 2.00000
14 -29.7294 2.00000
15 -29.0747 2.00000
16 -28.9890 2.00000
17 -28.5834 2.00000
18 -28.3766 2.00000
19 -28.0968 2.00000
20 -27.9497 2.00000
21 -27.4943 2.00000
22 -26.7486 2.00000
23 -26.5867 2.00000
24 -25.5745 2.00000
25 -24.0738 2.00000
26 -23.0842 2.00000
27 -22.8644 2.00000
28 -22.8185 2.00000
29 -22.2257 2.00000
30 -22.1390 2.00000
31 -21.9344 2.00000
32 -21.4930 2.00000
33 -21.4415 2.00000
34 -21.2715 2.00000
35 -21.0637 2.00000
36 -20.9819 2.00000
37 -20.6297 2.00000
38 -20.5928 2.00000
39 -20.3068 2.00000
40 -19.8566 2.00000
41 -19.8422 2.00000
42 -19.7056 2.00000
43 -19.5021 2.00000
44 -19.5000 2.00000
45 -19.4132 2.00000
46 -19.3207 2.00000
47 -19.2708 2.00000
48 -19.0630 2.00000
49 -18.9449 2.00000
50 -18.8075 2.00000
51 -18.7426 2.00000
52 -18.6097 2.00000
53 -18.6090 2.00000
54 -18.6005 2.00000
55 -18.3732 2.00000
56 -18.3587 2.00000
57 -18.3449 2.00000
58 -18.1944 2.00000
59 -17.8007 2.00000
60 -17.6245 2.00000
61 -17.5955 2.00000
62 -17.5493 2.00000
63 -17.4688 2.00000
64 -17.4588 2.00000
65 -17.4535 2.00000
66 -17.2824 2.00000
67 -17.2152 2.00000
68 -17.2108 2.00000
69 -17.1538 2.00000
70 -17.1232 2.00000
71 -17.0656 2.00000
72 -17.0311 2.00000
73 -16.6907 2.00000
74 -16.6348 2.00000
75 -16.5944 2.00000
76 -16.5147 2.00000
77 -16.4281 2.00000
78 -16.4059 2.00000
79 -16.3561 2.00000
80 -16.3504 2.00000
81 -16.1130 2.00000
82 -16.0541 2.00000
83 -15.9308 2.00000
84 -15.7627 2.00000
85 -15.6730 2.00000
86 -15.6547 2.00000
87 -15.6394 2.00000
88 -15.5152 2.00000
89 -15.1643 2.00000
90 -14.9911 2.00000
91 -14.8459 2.00000
92 -14.7215 2.00000
93 -14.1911 2.00000
94 -14.1732 2.00000
95 -13.9045 2.00000
96 -13.8135 2.00000
97 -13.7966 2.00000
98 -13.6337 2.00000
99 -13.5428 2.00000
100 -13.5328 2.00000
101 -13.4838 2.00000
102 -13.1830 2.00000
103 -13.0789 2.00000
104 -13.0289 2.00000
105 -12.9848 2.00000
106 -12.9502 2.00000
107 -12.6374 2.00000
108 -12.5333 2.00000
109 -12.2084 2.00000
110 -12.1998 2.00000
111 -12.0565 2.00000
112 -12.0066 2.00000
113 -12.0016 2.00000
114 -11.8928 2.00000
115 -11.8244 2.00000
116 -11.7256 2.00000
117 -11.6362 2.00000
118 -11.5750 2.00000
119 -11.4489 2.00000
120 -11.1741 2.00000
121 -11.0775 2.00000
122 -11.0740 2.00000
123 -11.0411 2.00000
124 -10.6333 2.00000
125 -10.5160 2.00000
126 -10.4409 2.00000
127 -10.2935 2.00000
128 -10.2192 2.00000
129 -10.2111 2.00000
130 -10.2037 2.00000
131 -9.8885 2.00000
132 -9.8761 2.00000
133 -9.7321 2.00000
134 -9.5866 2.00000
135 -9.5530 2.00000
136 -9.5215 2.00000
137 -9.4938 2.00000
138 -9.4478 2.00000
139 -9.3951 2.00000
140 -9.2315 2.00000
141 -9.1345 2.00000
142 -9.0101 2.00000
143 -8.9544 2.00000
144 -8.9015 2.00000
145 -8.8314 2.00000
146 -8.7332 2.00000
147 -8.6683 2.00000
148 -8.5721 2.00000
149 -8.5392 2.00000
150 -8.3753 2.00000
151 -8.2281 2.00000
152 -8.1613 2.00000
153 -7.9941 2.00000
154 -7.9246 2.00000
155 -7.7446 2.00000
156 -7.7349 2.00000
157 -7.6377 2.00000
158 -7.4935 2.00000
159 -7.4125 2.00000
160 -7.3529 2.00000
161 -7.3227 2.00000
162 -7.3093 2.00000
163 -7.2596 2.00000
164 -7.2575 2.00000
165 -7.1579 2.00000
166 -7.0478 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
19.258 26.874 0.014 -0.015 -0.017 0.027 -0.029 -0.034
26.874 37.507 0.020 -0.021 -0.025 0.038 -0.040 -0.047
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0.027 0.038 7.978 0.006 0.004 14.891 0.011 0.007
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-0.034 -0.047 0.004 -0.004 7.985 0.007 -0.007 14.903
total augmentation occupancy for first ion, spin component: 1
12.612 -7.795 1.963 0.322 -1.108 -0.811 -0.272 0.606
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1.963 -1.327 3.280 -0.323 -0.564 -1.146 0.102 0.177
0.322 -0.215 -0.323 1.178 0.185 0.062 -0.331 -0.040
-1.108 0.941 -0.564 0.185 1.668 0.157 -0.031 -0.499
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-0.272 0.208 0.102 -0.331 -0.031 -0.014 0.156 -0.005
0.606 -0.498 0.177 -0.040 -0.499 -0.063 -0.005 0.234
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 5057 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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