[Pw_forum] Geometry optimization generates same coordinates
jbobak
jbobak at uvic.ca
Fri Jan 31 17:41:03 CET 2014
Hi,
Thank you so much for the quick response. I believe the coordinates are
exactly the same. My output is copied below. It is long, but I'm still too
new at this to know which parts are most important for you.
Thank you again,
Julia
Program PWSCF v.5.0.2 (svn rev. 9656) starts on 24Jan2014 at 2:10:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 32 processors
R & G space division: proc/nbgrp/npool/nimage = 32
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1136 568 147 262871 92934 12287
Max 1138 569 148 262884 92991 12291
Sum 36367 18193 4729 8412137 2975069 393245
Title:
TetraceneOnGraphene
bravais-lattice index = 0
lattice parameter (alat) = 33.1600 a.u.
unit-cell volume = 47365.8630 (a.u.)^3
number of atoms/cell = 158
number of atomic types = 2
number of electrons = 596.00
number of Kohn-Sham states= 298
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 480.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
nstep = 1
celldm(1)= 33.160000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.666667 )
PseudoPot. # 1 for C read from file:
/global/software/espresso-5.0.3-intel-ompi/pseudo/C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for H read from file:
/global/software/espresso-5.0.3-intel-ompi/pseudo/H.pbe-kjpaw.UPF
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
H 1.00 1.00000 H( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0827638 0.1316198 0.0000000 )
2 C tau( 2) = ( 0.2229261 0.2125429 0.0000000 )
3 C tau( 3) = ( -0.0573984 0.1316198 0.0000000 )
4 C tau( 4) = ( -0.1975607 0.1316198 0.0000000 )
5 C tau( 5) = ( -0.3377230 0.1316198 0.0000000 )
6 C tau( 6) = ( -0.4778910 0.1316198 0.0000000 )
7 C tau( 7) = ( -0.6180533 0.1316198 0.0000000 )
8 C tau( 8) = ( -0.7582156 0.1316198 0.0000000 )
9 C tau( 9) = ( -0.8983779 0.1316198 0.0000000 )
10 C tau( 10) = ( 0.0827638 0.2125429 0.0000000 )
11 C tau( 11) = ( -0.0573984 0.2125429 0.0000000 )
12 C tau( 12) = ( -0.1975607 0.2125429 0.0000000 )
13 C tau( 13) = ( -0.3377230 0.2125429 0.0000000 )
14 C tau( 14) = ( -0.4778910 0.2125429 0.0000000 )
15 C tau( 15) = ( -0.6180533 0.2125429 0.0000000 )
16 C tau( 16) = ( -0.7582156 0.2125429 0.0000000 )
17 C tau( 17) = ( 0.0126799 0.0102351 0.0000000 )
18 C tau( 18) = ( -0.0573984 -0.1111496 0.0000000 )
19 C tau( 19) = ( -0.1274824 -0.2325343 0.0000000 )
20 C tau( 20) = ( -0.1975607 -0.3539190 0.0000000 )
21 C tau( 21) = ( -0.2676447 -0.4753037 0.0000000 )
22 C tau( 22) = ( -0.3377230 -0.5966884 0.0000000 )
23 C tau( 23) = ( -0.4078070 -0.7180731 0.0000000 )
24 C tau( 24) = ( 0.1528421 0.0911582 0.0000000 )
25 C tau( 25) = ( 0.0827638 -0.0302265 0.0000000 )
26 C tau( 26) = ( 0.0126799 -0.1516112 0.0000000 )
27 C tau( 27) = ( -0.0573984 -0.2729959 0.0000000 )
28 C tau( 28) = ( -0.1274824 -0.3943806 0.0000000 )
29 C tau( 29) = ( -0.1975607 -0.5157653 0.0000000 )
30 C tau( 30) = ( -0.2676447 -0.6371500 0.0000000 )
31 C tau( 31) = ( -0.1274824 0.0102351 0.0000000 )
32 C tau( 32) = ( -0.1975607 -0.1111496 0.0000000 )
33 C tau( 33) = ( -0.2676447 -0.2325343 0.0000000 )
34 C tau( 34) = ( -0.3377230 -0.3539190 0.0000000 )
35 C tau( 35) = ( -0.4078070 -0.4753037 0.0000000 )
36 C tau( 36) = ( -0.4778910 -0.5966884 0.0000000 )
37 C tau( 37) = ( -0.5479693 -0.7180731 0.0000000 )
38 C tau( 38) = ( -0.2676447 0.0102351 0.0000000 )
39 C tau( 39) = ( -0.3377230 -0.1111496 0.0000000 )
40 C tau( 40) = ( -0.4078070 -0.2325343 0.0000000 )
41 C tau( 41) = ( -0.4778910 -0.3539190 0.0000000 )
42 C tau( 42) = ( -0.5479693 -0.4753037 0.0000000 )
43 C tau( 43) = ( -0.6180533 -0.5966884 0.0000000 )
44 C tau( 44) = ( -0.6881316 -0.7180731 0.0000000 )
45 C tau( 45) = ( -0.4078070 0.0102351 0.0000000 )
46 C tau( 46) = ( -0.4778910 -0.1111496 0.0000000 )
47 C tau( 47) = ( -0.5479693 -0.2325343 0.0000000 )
48 C tau( 48) = ( -0.6180533 -0.3539190 0.0000000 )
49 C tau( 49) = ( -0.6881316 -0.4753037 0.0000000 )
50 C tau( 50) = ( -0.7582156 -0.5966884 0.0000000 )
51 C tau( 51) = ( -0.8282939 -0.7180731 0.0000000 )
52 C tau( 52) = ( -0.5479693 0.0102351 0.0000000 )
53 C tau( 53) = ( -0.6180533 -0.1111496 0.0000000 )
54 C tau( 54) = ( -0.6881316 -0.2325343 0.0000000 )
55 C tau( 55) = ( -0.7582156 -0.3539190 0.0000000 )
56 C tau( 56) = ( -0.8282939 -0.4753037 0.0000000 )
57 C tau( 57) = ( -0.8983779 -0.5966884 0.0000000 )
58 C tau( 58) = ( -0.9684618 -0.7180731 0.0000000 )
59 C tau( 59) = ( -0.6881316 0.0102351 0.0000000 )
60 C tau( 60) = ( -0.7582156 -0.1111496 0.0000000 )
61 C tau( 61) = ( -0.8282939 -0.2325343 0.0000000 )
62 C tau( 62) = ( -0.8983779 -0.3539190 0.0000000 )
63 C tau( 63) = ( -0.9684618 -0.4753037 0.0000000 )
64 C tau( 64) = ( -1.0385401 -0.5966884 0.0000000 )
65 C tau( 65) = ( -1.1086241 -0.7180731 0.0000000 )
66 C tau( 66) = ( -0.8282939 0.0102351 0.0000000 )
67 C tau( 67) = ( -0.8983779 -0.1111496 0.0000000 )
68 C tau( 68) = ( -0.9684618 -0.2325343 0.0000000 )
69 C tau( 69) = ( -1.0385401 -0.3539190 0.0000000 )
70 C tau( 70) = ( -1.1086241 -0.4753037 0.0000000 )
71 C tau( 71) = ( -1.1787024 -0.5966884 0.0000000 )
72 C tau( 72) = ( -1.2487864 -0.7180731 0.0000000 )
73 C tau( 73) = ( -0.9684618 0.0102351 0.0000000 )
74 C tau( 74) = ( -1.0385401 -0.1111496 0.0000000 )
75 C tau( 75) = ( -1.1086241 -0.2325343 0.0000000 )
76 C tau( 76) = ( -1.1787024 -0.3539190 0.0000000 )
77 C tau( 77) = ( -1.2487864 -0.4753037 0.0000000 )
78 C tau( 78) = ( -1.3188647 -0.5966884 0.0000000 )
79 C tau( 79) = ( -1.3889487 -0.7180731 0.0000000 )
80 C tau( 80) = ( 0.0126799 0.0911582 0.0000000 )
81 C tau( 81) = ( -0.0573984 -0.0302265 0.0000000 )
82 C tau( 82) = ( -0.1274824 -0.1516112 0.0000000 )
83 C tau( 83) = ( -0.1975607 -0.2729959 0.0000000 )
84 C tau( 84) = ( -0.2676447 -0.3943806 0.0000000 )
85 C tau( 85) = ( -0.3377230 -0.5157653 0.0000000 )
86 C tau( 86) = ( -0.4078070 -0.6371500 0.0000000 )
87 C tau( 87) = ( -0.1274824 0.0911582 0.0000000 )
88 C tau( 88) = ( -0.1975607 -0.0302265 0.0000000 )
89 C tau( 89) = ( -0.2676447 -0.1516112 0.0000000 )
90 C tau( 90) = ( -0.3377230 -0.2729959 0.0000000 )
91 C tau( 91) = ( -0.4078070 -0.3943806 0.0000000 )
92 C tau( 92) = ( -0.4778910 -0.5157653 0.0000000 )
93 C tau( 93) = ( -0.5479693 -0.6371500 0.0000000 )
94 C tau( 94) = ( -0.2676447 0.0911582 0.0000000 )
95 C tau( 95) = ( -0.3377230 -0.0302265 0.0000000 )
96 C tau( 96) = ( -0.4078070 -0.1516112 0.0000000 )
97 C tau( 97) = ( -0.4778910 -0.2729959 0.0000000 )
98 C tau( 98) = ( -0.5479693 -0.3943806 0.0000000 )
99 C tau( 99) = ( -0.6180533 -0.5157653 0.0000000 )
100 C tau( 100) = ( -0.6881316 -0.6371500 0.0000000 )
101 C tau( 101) = ( -0.4078070 0.0911582 0.0000000 )
102 C tau( 102) = ( -0.4778910 -0.0302265 0.0000000 )
103 C tau( 103) = ( -0.5479693 -0.1516112 0.0000000 )
104 C tau( 104) = ( -0.6180533 -0.2729959 0.0000000 )
105 C tau( 105) = ( -0.6881316 -0.3943806 0.0000000 )
106 C tau( 106) = ( -0.7582156 -0.5157653 0.0000000 )
107 C tau( 107) = ( -0.8282939 -0.6371500 0.0000000 )
108 C tau( 108) = ( -0.5479693 0.0911582 0.0000000 )
109 C tau( 109) = ( -0.6180533 -0.0302265 0.0000000 )
110 C tau( 110) = ( -0.6881316 -0.1516112 0.0000000 )
111 C tau( 111) = ( -0.7582156 -0.2729959 0.0000000 )
112 C tau( 112) = ( -0.8282939 -0.3943806 0.0000000 )
113 C tau( 113) = ( -0.8983779 -0.5157653 0.0000000 )
114 C tau( 114) = ( -0.9684618 -0.6371500 0.0000000 )
115 C tau( 115) = ( -0.6881316 0.0911582 0.0000000 )
116 C tau( 116) = ( -0.7582156 -0.0302265 0.0000000 )
117 C tau( 117) = ( -0.8282939 -0.1516112 0.0000000 )
118 C tau( 118) = ( -0.8983779 -0.2729959 0.0000000 )
119 C tau( 119) = ( -0.9684618 -0.3943806 0.0000000 )
120 C tau( 120) = ( -1.0385401 -0.5157653 0.0000000 )
121 C tau( 121) = ( -1.1086241 -0.6371500 0.0000000 )
122 C tau( 122) = ( -0.8282939 0.0911582 0.0000000 )
123 C tau( 123) = ( -0.8983779 -0.0302265 0.0000000 )
124 C tau( 124) = ( -0.9684618 -0.1516112 0.0000000 )
125 C tau( 125) = ( -1.0385401 -0.2729959 0.0000000 )
126 C tau( 126) = ( -1.1086241 -0.3943806 0.0000000 )
127 C tau( 127) = ( -1.1787024 -0.5157653 0.0000000 )
128 C tau( 128) = ( -1.2487864 -0.6371500 0.0000000 )
129 C tau( 129) = ( -0.4626809 -0.2383927 0.0636671 )
130 C tau( 130) = ( -0.5123802 -0.3008289 0.0659751 )
131 C tau( 131) = ( -0.5924485 -0.2916766 0.0637583 )
132 C tau( 132) = ( -0.6239800 -0.2147939 0.0589200 )
133 C tau( 133) = ( -0.5733917 -0.1520614 0.0566120 )
134 C tau( 134) = ( -0.4941668 -0.1616183 0.0588345 )
135 C tau( 135) = ( -0.6430369 -0.3544034 0.0660606 )
136 C tau( 136) = ( -0.7040427 -0.2056416 0.0566975 )
137 C tau( 137) = ( -0.7537477 -0.2680721 0.0590112 )
138 C tau( 138) = ( -0.7222618 -0.3448465 0.0638438 )
139 C tau( 139) = ( -0.7739443 -0.4081717 0.0661575 )
140 H tau( 140) = ( -0.7501404 -0.4657468 0.0697877 )
141 C tau( 141) = ( -0.8515906 -0.3970590 0.0638837 )
142 C tau( 142) = ( -0.8825010 -0.3216979 0.0591423 )
143 C tau( 143) = ( -0.8350128 -0.2592675 0.0567830 )
144 H tau( 144) = ( -0.6193811 -0.4120982 0.0696965 )
145 H tau( 145) = ( -0.4887073 -0.3585180 0.0696053 )
146 H tau( 146) = ( -0.5970418 -0.0943666 0.0529819 )
147 H tau( 147) = ( -0.7277212 -0.1479583 0.0530673 )
148 H tau( 148) = ( -0.8902513 -0.4459378 0.0656959 )
149 H tau( 149) = ( -0.9443445 -0.3140330 0.0573927 )
150 H tau( 150) = ( -0.8584862 -0.2015613 0.0531585 )
151 C tau( 151) = ( -0.3814158 -0.2472031 0.0658954 )
152 H tau( 152) = ( -0.3579310 -0.3049092 0.0695198 )
153 C tau( 153) = ( -0.4424843 -0.0982988 0.0565208 )
154 C tau( 154) = ( -0.3648380 -0.1094115 0.0587946 )
155 H tau( 155) = ( -0.3261772 -0.0605271 0.0569767 )
156 C tau( 156) = ( -0.3339276 -0.1847726 0.0635361 )
157 H tau( 157) = ( -0.2720727 -0.1924375 0.0652856 )
158 H tau( 158) = ( -0.4662825 -0.0407237 0.0528907 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.2500000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000
k( 4) = ( 0.2500000 -0.7216878 0.0000000), wk = 0.2500000
k( 5) = ( -0.2500000 0.1443376 0.0000000), wk = 0.2500000
k( 6) = ( 0.2500000 0.1443376 0.0000000), wk = 0.2500000
k( 7) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000
k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.1250000
k( 9) = ( -0.2500000 -0.7216878 0.0000000), wk = 0.2500000
k( 10) = ( -0.5000000 -0.5773503 0.0000000), wk = 0.2500000
Dense grid: 8412137 G-vectors FFT dimensions: ( 240, 240, 360)
Smooth grid: 2975069 G-vectors FFT dimensions: ( 180, 180, 250)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 53.07 Mb ( 11672, 298)
NL pseudopotentials 212.30 Mb ( 11672, 1192)
Each V/rho on FFT grid 10.55 Mb ( 691200)
Each G-vector array 2.01 Mb ( 262884)
G-vector shells 0.92 Mb ( 120571)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 212.30 Mb ( 11672, 1192)
Each subspace H/S matrix 1.36 Mb ( 298, 298)
Each <psi_i|beta_j> matrix 5.42 Mb ( 1192, 298)
Arrays for rho mixing 84.38 Mb ( 691200, 8)
writing wfc files to a dedicated directory
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000637
starting charge 595.99221, renormalised to 596.00000
negative rho (up, down): 0.637E-03 0.000E+00
Starting wfc are 596 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 2135.4 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
negative rho (up, down): 0.787E-03 0.000E+00
total cpu time spent up to now is 5499.1 secs
total energy = -656.59753717 Ry
Harris-Foulkes estimate = -878.96518520 Ry
estimated scf accuracy < 278.73101783 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
negative rho (up, down): 0.209E-02 0.000E+00
total cpu time spent up to now is 9183.7 secs
total energy = -146.20733491 Ry
Harris-Foulkes estimate = -1228.13300180 Ry
estimated scf accuracy < 6349.35450339 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 0.127E-02 0.000E+00
total cpu time spent up to now is 13534.7 secs
total energy = -588.22128407 Ry
Harris-Foulkes estimate = -945.79968521 Ry
estimated scf accuracy < 2391.18358435 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 0.547E-03 0.000E+00
total cpu time spent up to now is 18607.4 secs
total energy = -704.27610052 Ry
Harris-Foulkes estimate = -847.41845681 Ry
estimated scf accuracy < 963.56221168 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 0.620E-03 0.000E+00
total cpu time spent up to now is 20661.0 secs
total energy = -768.68237964 Ry
Harris-Foulkes estimate = -808.03695808 Ry
estimated scf accuracy < 235.50576066 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.9
negative rho (up, down): 0.744E-03 0.000E+00
total cpu time spent up to now is 22055.5 secs
total energy = -785.36816127 Ry
Harris-Foulkes estimate = -791.17664392 Ry
estimated scf accuracy < 22.37477099 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.75E-03, avg # of iterations = 5.3
negative rho (up, down): 0.795E-03 0.000E+00
total cpu time spent up to now is 23294.2 secs
total energy = -786.32509580 Ry
Harris-Foulkes estimate = -788.41725699 Ry
estimated scf accuracy < 13.23334987 Ry
iteration # 8 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.22E-03, avg # of iterations = 7.4
negative rho (up, down): 0.837E-03 0.000E+00
total cpu time spent up to now is 24488.1 secs
total energy = -786.70227363 Ry
Harris-Foulkes estimate = -787.29504644 Ry
estimated scf accuracy < 4.70830784 Ry
iteration # 9 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.90E-04, avg # of iterations = 8.0
negative rho (up, down): 0.887E-03 0.000E+00
total cpu time spent up to now is 25735.8 secs
total energy = -786.55155875 Ry
Harris-Foulkes estimate = -787.10107355 Ry
estimated scf accuracy < 4.28695480 Ry
iteration # 10 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.19E-04, avg # of iterations = 9.2
negative rho (up, down): 0.106E-02 0.000E+00
total cpu time spent up to now is 27021.2 secs
total energy = -786.14358724 Ry
Harris-Foulkes estimate = -786.95118328 Ry
estimated scf accuracy < 4.01980893 Ry
iteration # 11 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.74E-04, avg # of iterations = 8.2
negative rho (up, down): 0.137E-02 0.000E+00
total cpu time spent up to now is 28153.2 secs
total energy = -786.05170069 Ry
Harris-Foulkes estimate = -786.50813637 Ry
estimated scf accuracy < 1.53321883 Ry
iteration # 12 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.57E-04, avg # of iterations = 9.2
negative rho (up, down): 0.132E-02 0.000E+00
total cpu time spent up to now is 29551.8 secs
total energy = -786.08406211 Ry
Harris-Foulkes estimate = -786.41205270 Ry
estimated scf accuracy < 1.28760960 Ry
iteration # 13 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-04, avg # of iterations = 8.5
negative rho (up, down): 0.130E-02 0.000E+00
total cpu time spent up to now is 30947.6 secs
total energy = -786.11888639 Ry
Harris-Foulkes estimate = -786.45384922 Ry
estimated scf accuracy < 2.10990649 Ry
iteration # 14 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-04, avg # of iterations = 9.0
negative rho (up, down): 0.129E-02 0.000E+00
total cpu time spent up to now is 32539.7 secs
total energy = -786.20009006 Ry
Harris-Foulkes estimate = -786.35710265 Ry
estimated scf accuracy < 0.59197567 Ry
iteration # 15 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.93E-05, avg # of iterations = 7.9
negative rho (up, down): 0.129E-02 0.000E+00
total cpu time spent up to now is 35274.5 secs
total energy = -786.16158714 Ry
Harris-Foulkes estimate = -786.42514542 Ry
estimated scf accuracy < 1.55075267 Ry
iteration # 16 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.93E-05, avg # of iterations = 10.1
negative rho (up, down): 0.129E-02 0.000E+00
total cpu time spent up to now is 36759.9 secs
total energy = -786.26311682 Ry
Harris-Foulkes estimate = -786.32503549 Ry
estimated scf accuracy < 0.33637091 Ry
iteration # 17 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.64E-05, avg # of iterations = 11.0
negative rho (up, down): 0.131E-02 0.000E+00
total cpu time spent up to now is 38286.3 secs
total energy = -786.28826751 Ry
Harris-Foulkes estimate = -786.29458484 Ry
estimated scf accuracy < 0.02147105 Ry
iteration # 18 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.60E-06, avg # of iterations = 10.7
negative rho (up, down): 0.131E-02 0.000E+00
total cpu time spent up to now is 40165.7 secs
total energy = -786.28781343 Ry
Harris-Foulkes estimate = -786.29785555 Ry
estimated scf accuracy < 0.06395944 Ry
iteration # 19 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.60E-06, avg # of iterations = 10.9
negative rho (up, down): 0.131E-02 0.000E+00
total cpu time spent up to now is 41879.8 secs
total energy = -786.28264888 Ry
Harris-Foulkes estimate = -786.30179497 Ry
estimated scf accuracy < 0.15829656 Ry
iteration # 20 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.60E-06, avg # of iterations = 11.2
negative rho (up, down): 0.131E-02 0.000E+00
total cpu time spent up to now is 43622.8 secs
total energy = -786.29215707 Ry
Harris-Foulkes estimate = -786.29498096 Ry
estimated scf accuracy < 0.02208388 Ry
iteration # 21 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.60E-06, avg # of iterations = 11.1
negative rho (up, down): 0.132E-02 0.000E+00
total cpu time spent up to now is 45189.7 secs
total energy = -786.29240463 Ry
Harris-Foulkes estimate = -786.29429819 Ry
estimated scf accuracy < 0.01052806 Ry
iteration # 22 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-06, avg # of iterations = 10.6
negative rho (up, down): 0.132E-02 0.000E+00
total cpu time spent up to now is 46873.1 secs
total energy = -786.29183858 Ry
Harris-Foulkes estimate = -786.29543442 Ry
estimated scf accuracy < 0.01976526 Ry
iteration # 23 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-06, avg # of iterations = 10.6
negative rho (up, down): 0.132E-02 0.000E+00
total cpu time spent up to now is 48500.0 secs
total energy = -786.29332120 Ry
Harris-Foulkes estimate = -786.29393083 Ry
estimated scf accuracy < 0.00309577 Ry
iteration # 24 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-07, avg # of iterations = 13.7
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 50219.0 secs
total energy = -786.29361017 Ry
Harris-Foulkes estimate = -786.29374630 Ry
estimated scf accuracy < 0.00084690 Ry
iteration # 25 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 11.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 51989.5 secs
total energy = -786.29361410 Ry
Harris-Foulkes estimate = -786.29375243 Ry
estimated scf accuracy < 0.00064859 Ry
iteration # 26 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-07, avg # of iterations = 11.0
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 53687.7 secs
total energy = -786.29366059 Ry
Harris-Foulkes estimate = -786.29371590 Ry
estimated scf accuracy < 0.00036601 Ry
iteration # 27 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.14E-08, avg # of iterations = 11.8
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 55803.3 secs
total energy = -786.29365638 Ry
Harris-Foulkes estimate = -786.29372966 Ry
estimated scf accuracy < 0.00044966 Ry
iteration # 28 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.14E-08, avg # of iterations = 11.0
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 57760.7 secs
total energy = -786.29368310 Ry
Harris-Foulkes estimate = -786.29370368 Ry
estimated scf accuracy < 0.00012335 Ry
iteration # 29 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-08, avg # of iterations = 11.8
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 59651.0 secs
total energy = -786.29369091 Ry
Harris-Foulkes estimate = -786.29369679 Ry
estimated scf accuracy < 0.00001580 Ry
iteration # 30 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-09, avg # of iterations = 11.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 61919.3 secs
total energy = -786.29367681 Ry
Harris-Foulkes estimate = -786.29371068 Ry
estimated scf accuracy < 0.00028144 Ry
iteration # 31 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-09, avg # of iterations = 11.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 63879.4 secs
total energy = -786.29368789 Ry
Harris-Foulkes estimate = -786.29370159 Ry
estimated scf accuracy < 0.00011769 Ry
iteration # 32 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-09, avg # of iterations = 10.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 65865.5 secs
total energy = -786.29369197 Ry
Harris-Foulkes estimate = -786.29369831 Ry
estimated scf accuracy < 0.00003962 Ry
iteration # 33 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-09, avg # of iterations = 10.6
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 67934.4 secs
total energy = -786.29369484 Ry
Harris-Foulkes estimate = -786.29369525 Ry
estimated scf accuracy < 0.00000173 Ry
iteration # 34 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.91E-10, avg # of iterations = 11.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 70033.9 secs
total energy = -786.29369496 Ry
Harris-Foulkes estimate = -786.29369527 Ry
estimated scf accuracy < 0.00000151 Ry
iteration # 35 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 11.5
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 72022.3 secs
total energy = -786.29369506 Ry
Harris-Foulkes estimate = -786.29369516 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 36 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.06E-11, avg # of iterations = 11.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 74239.1 secs
total energy = -786.29369506 Ry
Harris-Foulkes estimate = -786.29369517 Ry
estimated scf accuracy < 0.00000080 Ry
iteration # 37 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.06E-11, avg # of iterations = 11.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 76517.1 secs
total energy = -786.29369509 Ry
Harris-Foulkes estimate = -786.29369514 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 38 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.56E-11, avg # of iterations = 11.9
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 78705.1 secs
total energy = -786.29369510 Ry
Harris-Foulkes estimate = -786.29369512 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 39 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-11, avg # of iterations = 11.6
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 80982.8 secs
total energy = -786.29369510 Ry
Harris-Foulkes estimate = -786.29369512 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 40 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-11, avg # of iterations = 12.2
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 83397.5 secs
total energy = -786.29369510 Ry
Harris-Foulkes estimate = -786.29369511 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 41 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-12, avg # of iterations = 10.8
negative rho (up, down): 0.133E-02 0.000E+00
total cpu time spent up to now is 85923.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (372069 PWs) bands (ev):
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-30.8559 -30.5057 -30.1590 -29.8497 -29.7866 -29.5374 -29.3706 -29.3082
-29.2617 -28.9387 -28.6167 -28.5288 -28.4101 -28.3860 -28.1865 -28.0052
-27.8043 -27.5679 -27.5622 -27.5141 -27.4040 -27.3476 -27.3112 -27.2926
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-24.5627 -24.5368 -24.5232 -24.4393 -24.1880 -24.1225 -24.0236 -23.8423
-23.8056 -23.7033 -23.5424 -23.5320 -23.4784 -23.4520 -23.3979 -23.3664
-23.3098 -23.2616 -23.2204 -23.2176 -23.1552 -22.7495 -22.7344 -22.6269
-22.6115 -22.5528 -22.4518 -22.0909 -21.8926 -21.6089 -21.3634 -21.3002
-21.2560 -21.1794 -21.0258 -20.8438 -20.7882 -20.5995 -20.5364 -20.3917
-20.3208 -20.2114 -20.1030 -20.0810 -19.9452 -19.7412 -19.6421 -19.5589
-19.2836 -19.1776 -19.1220 -18.9575 -18.7566 -18.6286 -18.3851 -18.3069
-18.1784 -18.1289 -18.0467 -17.8720 -17.8256 -17.7571 -17.6958 -17.5740
-17.4628 -17.3666 -17.2120 -17.1156 -16.9981 -16.9735 -16.7965 -16.4618
-16.3762 -16.3147 -16.2016 -16.1664 -16.0923 -16.0008 -15.6931 -15.6491
-15.5765 -15.4156 -15.3271 -15.2284 -15.1299 -15.0162 -14.9724 -14.6889
-14.5078 -14.2273 -14.1297 -14.0420 -13.8666 -13.7393 -13.6668 -13.4774
-13.2979 -13.1870 -13.1013 -12.9654 -12.8593 -12.7331 -12.6332 -12.5773
-12.4893 -12.2871 -12.1694 -12.0792 -12.0408 -11.8302 -11.7898 -11.7028
-11.6332 -11.5239 -11.4123 -11.3582 -11.2853 -11.2220 -11.1926 -11.1073
-10.8543 -10.8075 -10.7558 -10.7416 -10.5392 -10.4482 -10.4176 -10.2088
-10.1938 -10.0695 -9.9340 -9.8446 -9.7577 -9.6518 -9.5773 -9.5249
-9.5080 -9.3837 -9.3167 -9.2840 -9.1430 -9.0792 -9.0083 -8.9698
-8.8717 -8.8178 -8.6886 -8.5611 -8.4571 -8.3591 -8.2978 -8.1583
-8.0476 -7.9004 -7.8727 -7.8303 -7.6967 -7.5775 -7.5375 -7.4427
-7.3605 -7.3070 -7.1887 -7.0996 -7.0330 -6.9580 -6.9439 -6.9317
-6.8480 -6.7907 -6.6162 -6.5485 -6.4734 -6.4497 -6.3551 -6.2433
-6.1244 -5.9568 -5.8519 -5.8178 -5.7669 -5.6510 -5.6187 -5.5963
-5.5176 -5.4597 -5.4272 -5.2847 -5.2278 -5.1981 -5.0854 -4.9285
-4.8812 -4.7400 -4.6288 -4.5430 -4.4697 -4.3173 -4.2581 -4.0989
-3.9781 -3.8944 -3.6605 -3.5425 -3.4956 -3.3585 -3.2445 -3.2000
-3.1733 -3.1669 -3.0128 -3.0047 -2.9240 -2.8902 -2.8105 -2.7788
-2.6666 -2.5807 -2.5175 -2.4495 -2.3830 -2.2470 -2.1054 -1.9861
-1.9434 -1.8235 -1.7356 -1.7081 -1.3954 -1.3780 -1.3406 -1.3184
-1.1760 -1.0964 -0.9455 -0.8817 -0.6928 -0.6349 -0.4573 -0.2397
-0.1797 -0.1081
k = 0.0000 0.2887 0.0000 (371769 PWs) bands (ev):
-59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
-31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0247 -31.0110 -30.8898
-30.8561 -30.5057 -30.1565 -29.8475 -29.7994 -29.5373 -29.3679 -29.3051
-29.2437 -28.9387 -28.6376 -28.5290 -28.5079 -28.2945 -28.1870 -27.9431
-27.8041 -27.6250 -27.5676 -27.5141 -27.4040 -27.3607 -27.3471 -27.2585
-27.2489 -27.1978 -27.1904 -27.0495 -26.7691 -26.7561 -26.7364 -26.6952
-26.5359 -26.2351 -26.1513 -26.1214 -25.3250 -25.1452 -24.8415 -24.7940
-24.5627 -24.5345 -24.5249 -24.4409 -24.1791 -24.1324 -24.0159 -23.8436
-23.8001 -23.7206 -23.5450 -23.5319 -23.4790 -23.4455 -23.3846 -23.3663
-23.3098 -23.2799 -23.2203 -23.2146 -23.1552 -22.7494 -22.7345 -22.6269
-22.6115 -22.5600 -22.4472 -22.0686 -21.8657 -21.6547 -21.3961 -21.2750
-21.2292 -21.1666 -21.0097 -20.8517 -20.7899 -20.6553 -20.5403 -20.4548
-20.3562 -20.2042 -20.0918 -20.0259 -19.8847 -19.7561 -19.6113 -19.4797
-19.3800 -19.1971 -19.0127 -18.9693 -18.7843 -18.6369 -18.4768 -18.2912
-18.1782 -18.1269 -18.0135 -17.9517 -17.8438 -17.7742 -17.6880 -17.5161
-17.4747 -17.3721 -17.1991 -17.0799 -16.9809 -16.9544 -16.7676 -16.4897
-16.3996 -16.3355 -16.2093 -16.1344 -16.0821 -16.0032 -15.6947 -15.6406
-15.5660 -15.4233 -15.3242 -15.2347 -15.1358 -15.0268 -14.9935 -14.6696
-14.4806 -14.2361 -14.1490 -14.0720 -13.9391 -13.7360 -13.6346 -13.4790
-13.2312 -13.1612 -13.1250 -12.9521 -12.8593 -12.7109 -12.6175 -12.5625
-12.4913 -12.2761 -12.2496 -12.1103 -12.0209 -11.8842 -11.7903 -11.6318
-11.6047 -11.5178 -11.4297 -11.3683 -11.2758 -11.2321 -11.1669 -11.0956
-10.8902 -10.8263 -10.8029 -10.6957 -10.5647 -10.4519 -10.4103 -10.2267
-10.1921 -10.0633 -9.9244 -9.8260 -9.7493 -9.6308 -9.5784 -9.5194
-9.4953 -9.3940 -9.3060 -9.2722 -9.1564 -9.0851 -9.0084 -8.9990
-8.8979 -8.8122 -8.6975 -8.5414 -8.4704 -8.3184 -8.2853 -8.1593
-8.0705 -7.9521 -7.8595 -7.8338 -7.6556 -7.5682 -7.5410 -7.4403
-7.3492 -7.3068 -7.1978 -7.1211 -7.0144 -6.9761 -6.9567 -6.9263
-6.8396 -6.7978 -6.6176 -6.5441 -6.4684 -6.4339 -6.3279 -6.2495
-6.1332 -5.9474 -5.9036 -5.8218 -5.7685 -5.6653 -5.6158 -5.5645
-5.5284 -5.4482 -5.4103 -5.3187 -5.2380 -5.1458 -5.1059 -4.9355
-4.8710 -4.7561 -4.6296 -4.5407 -4.4686 -4.3359 -4.2560 -4.1070
-3.9849 -3.8806 -3.6444 -3.5418 -3.4798 -3.3693 -3.2372 -3.1914
-3.1417 -3.1057 -3.0280 -2.9985 -2.9121 -2.9012 -2.8149 -2.7897
-2.6668 -2.6110 -2.5487 -2.4634 -2.3541 -2.2526 -2.1413 -1.9884
-1.9456 -1.9232 -1.7773 -1.6917 -1.3923 -1.3696 -1.3259 -1.2731
-1.0941 -1.0571 -0.9046 -0.8793 -0.7167 -0.6410 -0.4235 -0.3030
-0.1962 -0.1261
k = 0.0000-0.5774 0.0000 (371814 PWs) bands (ev):
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-31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0248 -31.0109 -30.8896
-30.8563 -30.5057 -30.1538 -29.8435 -29.8136 -29.5372 -29.3660 -29.3033
-29.2224 -28.9387 -28.6695 -28.5395 -28.5286 -28.2632 -28.1875 -27.8279
-27.7964 -27.7468 -27.5676 -27.5141 -27.4040 -27.3765 -27.3472 -27.2584
-27.2400 -27.1948 -27.1739 -27.0494 -26.7693 -26.7562 -26.7358 -26.6956
-26.5359 -26.2333 -26.1515 -26.1214 -25.3251 -25.1452 -24.8412 -24.7943
-24.5627 -24.5300 -24.5287 -24.4424 -24.1631 -24.1489 -24.0082 -23.8431
-23.7982 -23.7341 -23.5510 -23.5319 -23.4793 -23.4421 -23.3664 -23.3649
-23.3095 -23.2893 -23.2239 -23.2198 -23.1553 -22.7493 -22.7346 -22.6269
-22.6115 -22.5665 -22.4425 -22.0341 -21.8554 -21.6949 -21.4091 -21.2777
-21.1833 -21.1444 -21.0173 -20.8898 -20.7366 -20.7132 -20.5851 -20.4819
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-19.3316 -19.1834 -19.0557 -18.8779 -18.7948 -18.6748 -18.5854 -18.2748
-18.1668 -18.1069 -18.0399 -17.9766 -17.8539 -17.7986 -17.6863 -17.5037
-17.4650 -17.3677 -17.1861 -17.0531 -16.9754 -16.9156 -16.7291 -16.5300
-16.4282 -16.3432 -16.2130 -16.1193 -16.0666 -16.0072 -15.6961 -15.6333
-15.5519 -15.4319 -15.3200 -15.2425 -15.1426 -15.0442 -15.0046 -14.6544
-14.4380 -14.2513 -14.2019 -14.0911 -13.9669 -13.7389 -13.6227 -13.4800
-13.2003 -13.1456 -13.0971 -12.9334 -12.8636 -12.6627 -12.6263 -12.5363
-12.5131 -12.3458 -12.2547 -12.1331 -12.0078 -11.9014 -11.7828 -11.6195
-11.5683 -11.5121 -11.4452 -11.3479 -11.3001 -11.2304 -11.1457 -11.0756
-10.9297 -10.8402 -10.8328 -10.6992 -10.5558 -10.4643 -10.3946 -10.2548
-10.1878 -10.0586 -9.9191 -9.8108 -9.7457 -9.6221 -9.5200 -9.5158
-9.4937 -9.4351 -9.2839 -9.2380 -9.1909 -9.0906 -9.0348 -9.0082
-8.9205 -8.8090 -8.7036 -8.5269 -8.4743 -8.2998 -8.2634 -8.1588
-8.0648 -8.0141 -7.8612 -7.8265 -7.6262 -7.5583 -7.5429 -7.4411
-7.3330 -7.3064 -7.2117 -7.1365 -6.9976 -6.9936 -6.9690 -6.9195
-6.8356 -6.8048 -6.6202 -6.5392 -6.4648 -6.4215 -6.2895 -6.2452
-6.1453 -5.9892 -5.9160 -5.8089 -5.7861 -5.6573 -5.6361 -5.5501
-5.5157 -5.4503 -5.3925 -5.3163 -5.2622 -5.1394 -5.0894 -4.9556
-4.8494 -4.7778 -4.6318 -4.5476 -4.4357 -4.3826 -4.2507 -4.1091
-3.9904 -3.8698 -3.6310 -3.5449 -3.4554 -3.3738 -3.2328 -3.1908
-3.0872 -3.0761 -3.0222 -2.9990 -2.9090 -2.8850 -2.8252 -2.7988
-2.6843 -2.6451 -2.5581 -2.4750 -2.3081 -2.2593 -2.2428 -2.0260
-1.9805 -1.9212 -1.7730 -1.6810 -1.4015 -1.3674 -1.3255 -1.2621
-1.0249 -0.9917 -0.9004 -0.7956 -0.7424 -0.6123 -0.4646 -0.3814
-0.1869 -0.1461
k = 0.2500-0.7217 0.0000 (371763 PWs) bands (ev):
-59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
-31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0250 -31.0107 -30.8895
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-23.7963 -23.7345 -23.5565 -23.5319 -23.4799 -23.4329 -23.3756 -23.3662
-23.3097 -23.2899 -23.2211 -23.2195 -23.1554 -22.7493 -22.7346 -22.6269
-22.6115 -22.5664 -22.4476 -22.0162 -21.8331 -21.7416 -21.3843 -21.2829
-21.2030 -21.1350 -21.0142 -20.9061 -20.7185 -20.6936 -20.5964 -20.4863
-20.3592 -20.1851 -20.0932 -19.9925 -19.9006 -19.6974 -19.6082 -19.4899
-19.3643 -19.1773 -19.0961 -18.8620 -18.7866 -18.6350 -18.5560 -18.2978
-18.1954 -18.1045 -18.0210 -17.9609 -17.8520 -17.7826 -17.6984 -17.5395
-17.4491 -17.3661 -17.1834 -17.0620 -16.9832 -16.9346 -16.7081 -16.5229
-16.4205 -16.3426 -16.2142 -16.1537 -16.0852 -15.9939 -15.6911 -15.6391
-15.5285 -15.4380 -15.3255 -15.2393 -15.1355 -15.0326 -15.0001 -14.6663
-14.4425 -14.2512 -14.2011 -14.0907 -13.9597 -13.7167 -13.6248 -13.4882
-13.2041 -13.1317 -13.0925 -12.9507 -12.8580 -12.6856 -12.6155 -12.5427
-12.5133 -12.3486 -12.2763 -12.1282 -11.9999 -11.9024 -11.8058 -11.6028
-11.5747 -11.5010 -11.4204 -11.3481 -11.3155 -11.2275 -11.1621 -11.0681
-10.9333 -10.8365 -10.8039 -10.6973 -10.5589 -10.4595 -10.3958 -10.2548
-10.2046 -10.0563 -9.9131 -9.8341 -9.7384 -9.6328 -9.5203 -9.5143
-9.4881 -9.4317 -9.2984 -9.2337 -9.1776 -9.0956 -9.0275 -9.0081
-8.9193 -8.8058 -8.6991 -8.5567 -8.4657 -8.3228 -8.2583 -8.1416
-8.0852 -7.9363 -7.8592 -7.8339 -7.6622 -7.5612 -7.5331 -7.4251
-7.3616 -7.3135 -7.1975 -7.1194 -7.0332 -6.9935 -6.9593 -6.9167
-6.8269 -6.8037 -6.6302 -6.5401 -6.4688 -6.4003 -6.3063 -6.2517
-6.1327 -5.9888 -5.9215 -5.8369 -5.7459 -5.6873 -5.6202 -5.5477
-5.5105 -5.4505 -5.3938 -5.3063 -5.2542 -5.1551 -5.1373 -4.9206
-4.8516 -4.7760 -4.6327 -4.5277 -4.4422 -4.3856 -4.2595 -4.1007
-3.9861 -3.8719 -3.6440 -3.5398 -3.4535 -3.3732 -3.2372 -3.2052
-3.1025 -3.0566 -3.0175 -2.9858 -2.9240 -2.8663 -2.8259 -2.7995
-2.6710 -2.6469 -2.5726 -2.4953 -2.3129 -2.2596 -2.2193 -2.0142
-1.9473 -1.9117 -1.8263 -1.6806 -1.3977 -1.3679 -1.3360 -1.2368
-1.0491 -1.0056 -0.9198 -0.7773 -0.7416 -0.6254 -0.4536 -0.3937
-0.1757 -0.1127
k =-0.5000-0.5774 0.0000 (371763 PWs) bands (ev):
-59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
-31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0250 -31.0106 -30.8896
-30.8565 -30.5057 -30.1493 -29.8653 -29.8041 -29.5370 -29.3560 -29.2878
-29.2232 -28.9387 -28.7030 -28.5799 -28.5281 -28.1938 -28.1506 -27.8960
-27.8020 -27.6964 -27.5676 -27.5142 -27.4412 -27.4040 -27.3471 -27.2585
-27.2298 -27.1942 -27.1469 -27.0497 -26.7693 -26.7557 -26.7363 -26.6956
-26.5358 -26.2323 -26.1514 -26.1214 -25.3249 -25.1452 -24.8415 -24.7973
-24.5627 -24.5360 -24.5097 -24.4509 -24.1777 -24.1311 -24.0153 -23.8437
-23.8159 -23.7166 -23.5434 -23.5318 -23.4805 -23.4374 -23.3831 -23.3663
-23.3094 -23.2794 -23.2203 -23.2163 -23.1555 -22.7492 -22.7346 -22.6269
-22.6115 -22.5630 -22.4616 -22.0692 -21.8286 -21.6526 -21.4127 -21.3137
-21.1829 -21.1343 -21.0956 -20.8613 -20.7633 -20.6089 -20.5314 -20.4602
-20.3178 -20.1873 -20.0992 -20.0655 -19.9163 -19.7477 -19.6553 -19.5768
-19.3208 -19.2183 -19.0569 -18.8145 -18.7134 -18.6127 -18.4885 -18.3559
-18.2575 -18.0937 -18.0082 -17.9506 -17.8317 -17.7348 -17.6907 -17.5691
-17.4669 -17.4039 -17.1714 -17.0899 -16.9829 -16.9288 -16.7681 -16.5016
-16.4235 -16.3025 -16.2287 -16.1722 -16.0844 -15.9881 -15.6846 -15.6393
-15.5163 -15.4373 -15.3136 -15.2303 -15.1391 -15.0279 -15.0004 -14.6983
-14.4885 -14.2339 -14.1425 -14.0697 -13.9250 -13.7078 -13.6346 -13.4989
-13.2247 -13.1751 -13.1075 -12.9613 -12.8621 -12.7433 -12.6067 -12.5732
-12.4897 -12.2880 -12.2379 -12.1249 -11.9923 -11.8767 -11.8321 -11.6095
-11.5533 -11.4999 -11.4367 -11.3531 -11.2884 -11.2477 -11.1941 -11.0798
-10.8940 -10.8193 -10.7842 -10.7319 -10.5549 -10.4583 -10.3974 -10.2341
-10.2190 -10.0551 -9.9256 -9.8592 -9.7542 -9.6225 -9.5741 -9.5193
-9.4896 -9.3901 -9.3063 -9.2694 -9.1460 -9.1099 -9.0085 -9.0010
-8.8948 -8.7966 -8.6974 -8.5607 -8.4737 -8.3049 -8.2341 -8.1452
-8.0529 -7.9752 -7.8754 -7.8280 -7.6434 -7.5666 -7.5291 -7.4248
-7.3842 -7.3171 -7.1879 -7.1110 -7.0436 -7.0100 -6.9763 -6.9127
-6.8283 -6.7961 -6.6449 -6.5394 -6.4538 -6.3652 -6.2869 -6.2481
-6.1367 -6.0344 -5.9080 -5.8376 -5.7479 -5.7112 -5.6123 -5.5550
-5.5096 -5.4694 -5.4042 -5.3266 -5.2407 -5.1347 -5.1043 -4.9064
-4.8595 -4.7709 -4.6233 -4.5314 -4.4765 -4.3432 -4.2656 -4.1193
-3.9753 -3.8808 -3.6633 -3.5304 -3.4793 -3.3597 -3.2468 -3.2010
-3.1365 -3.0580 -3.0031 -2.9620 -2.9009 -2.8399 -2.8271 -2.7868
-2.6704 -2.6163 -2.5526 -2.4956 -2.3634 -2.2564 -2.2258 -2.0642
-1.9730 -1.9306 -1.8407 -1.6759 -1.3912 -1.3724 -1.3313 -1.1823
-1.0506 -1.0078 -0.9416 -0.7560 -0.7207 -0.6260 -0.4581 -0.3968
-0.1972 -0.1014
! total energy = -786.29369509 Ry
Harris-Foulkes estimate = -786.29369511 Ry
estimated scf accuracy < 7.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -34082.40333531 Ry
hartree contribution = 17096.62462868 Ry
xc contribution = -602.78833308 Ry
ewald contribution = 16802.27493964 Ry
one-center paw contrib. = -0.00159503 Ry
convergence has been achieved in 41 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -125.82192014 -72.64160402 -0.00085931
atom 2 type 1 force = -125.84052940 -72.65351871 -0.00081832
atom 3 type 1 force = -35.99345455 -62.60478207 -0.00668247
atom 4 type 1 force = -35.95416245 -62.55377637 0.00597555
atom 5 type 1 force = -35.91177702 -62.51466072 -0.00217197
atom 6 type 1 force = -35.93641961 -62.50049194 -0.00524499
atom 7 type 1 force = -35.83293644 -62.41600212 0.00331773
atom 8 type 1 force = -35.24571943 -62.56240474 -0.00241044
atom 9 type 1 force = 74.52994899 -130.34083038 0.00011418
atom 10 type 1 force = -36.09914981 -60.53927169 -0.00044680
atom 11 type 1 force = -36.03896722 -60.95516183 0.00355256
atom 12 type 1 force = -35.99893965 -60.96941390 -0.00354017
atom 13 type 1 force = -36.00122979 -60.98011496 0.00805522
atom 14 type 1 force = -35.98452906 -60.99438155 0.00341560
atom 15 type 1 force = -36.03963114 -61.11541570 0.00463681
atom 16 type 1 force = 75.62153699 -129.70955225 0.00087510
atom 17 type 1 force = -72.22600871 0.13243895 -0.00372120
atom 18 type 1 force = -72.13945721 0.15418818 0.00147901
atom 19 type 1 force = -72.12300573 0.15931570 -0.00329229
atom 20 type 1 force = -72.09192243 0.15008918 0.00681929
atom 21 type 1 force = -71.98431587 0.17111195 -0.00429730
atom 22 type 1 force = -71.80981276 0.75722260 -0.00077639
atom 23 type 1 force = -75.61870001 129.71137288 0.00027261
atom 24 type 1 force = -70.43507548 -0.99348259 -0.00100954
atom 25 type 1 force = -70.78495205 -0.71780397 -0.01237031
atom 26 type 1 force = -70.79344419 -0.69504537 -0.01207194
atom 27 type 1 force = -70.78879797 -0.69735931 -0.02254356
atom 28 type 1 force = -70.82303893 -0.67576527 -0.00470804
atom 29 type 1 force = -70.95631244 -0.65016130 -0.00315279
atom 30 type 1 force = -74.52915711 130.34311583 0.00030855
atom 31 type 1 force = -0.05066939 -0.02765737 0.00549204
atom 32 type 1 force = -0.07820162 -0.04906844 -0.00690618
atom 33 type 1 force = 0.00872358 -0.15872525 -0.23928350
atom 34 type 1 force = -0.02277052 -0.12042315 -0.08663954
atom 35 type 1 force = -0.06648978 -0.04815869 0.00477102
atom 36 type 1 force = 0.04508554 0.49071813 0.00229827
atom 37 type 1 force = 36.03488592 61.11722619 0.00257154
atom 38 type 1 force = -0.00376779 0.00072725 -0.04690226
atom 39 type 1 force = 0.37840750 0.02523252 -1.12809295
atom 40 type 1 force = -0.01112871 0.04907562 -0.68500688
atom 41 type 1 force = 0.01451286 -0.18566477 -0.23253539
atom 42 type 1 force = -0.01463209 0.01636700 -0.00698752
atom 43 type 1 force = -0.00544314 0.49929889 0.00167026
atom 44 type 1 force = 35.98729206 61.00337830 0.00050775
atom 45 type 1 force = 0.04007368 0.05874906 -0.10326007
atom 46 type 1 force = -0.15985488 0.02290666 -0.96682822
atom 47 type 1 force = 0.01672418 -0.02142013 -0.59773358
atom 48 type 1 force = 0.16119279 -0.17250735 -0.71940483
atom 49 type 1 force = 0.04890224 -0.08190714 -0.07166484
atom 50 type 1 force = -0.03595857 0.44306381 -0.00147733
atom 51 type 1 force = 36.00917362 60.97802029 -0.01235394
atom 52 type 1 force = -0.04307160 -0.01297518 -0.04230844
atom 53 type 1 force = -0.21680906 0.16578975 -0.41655110
atom 54 type 1 force = 0.25764380 -0.30719081 -1.19582970
atom 55 type 1 force = 0.03182028 -0.06187071 -0.62076516
atom 56 type 1 force = -0.00406721 -0.32618436 -0.27931128
atom 57 type 1 force = -0.03834487 0.46120231 0.00426557
atom 58 type 1 force = 35.99064105 60.94191123 -0.00076819
atom 59 type 1 force = -0.04335489 -0.03349407 0.00841139
atom 60 type 1 force = -0.19163425 0.18072810 -0.15726896
atom 61 type 1 force = 0.11248678 0.44510169 -1.41603200
atom 62 type 1 force = -0.24649842 -0.21208587 -0.82418519
atom 63 type 1 force = -0.03015754 -0.01227527 -0.00348848
atom 64 type 1 force = -0.06190678 0.43876037 -0.00376977
atom 65 type 1 force = 36.04116704 60.95184380 -0.00518952
atom 66 type 1 force = 0.43625659 -0.20589114 0.00126374
atom 67 type 1 force = 0.41541551 -0.24656251 -0.00116385
atom 68 type 1 force = 0.39610547 -0.24695661 -0.01097241
atom 69 type 1 force = 0.37805182 -0.24098269 -0.00513791
atom 70 type 1 force = 0.35395801 -0.26983602 0.00429345
atom 71 type 1 force = 0.06632273 0.03987568 -0.00072517
atom 72 type 1 force = 36.09495189 60.54020070 0.00207979
atom 73 type 1 force = 70.94408201 0.65248653 0.00591904
atom 74 type 1 force = 70.80214952 0.67319993 0.01814792
atom 75 type 1 force = 70.83445009 0.70529139 0.00158116
atom 76 type 1 force = 70.78623694 0.67928448 -0.00783316
atom 77 type 1 force = 70.80990232 0.73090707 0.00533249
atom 78 type 1 force = 70.48393509 0.99462182 0.00073646
atom 79 type 1 force = 125.83637432 72.65126665 0.00071744
atom 80 type 1 force = -0.06146660 -0.03654501 0.00057020
atom 81 type 1 force = -0.34093785 0.27419172 -0.00782807
atom 82 type 1 force = -0.36198229 0.24640453 -0.00099733
atom 83 type 1 force = -0.40079190 0.25985954 0.02159200
atom 84 type 1 force = -0.41738180 0.25029640 0.00090942
atom 85 type 1 force = -0.45365539 0.21114726 0.00008207
atom 86 type 1 force = 35.24427044 62.56175768 -0.00005517
atom 87 type 1 force = 0.06604013 -0.43648856 0.00109573
atom 88 type 1 force = 0.01794909 0.03594920 0.00090046
atom 89 type 1 force = 0.22338816 0.11743057 -0.27748969
atom 90 type 1 force = 0.19966047 -0.10544381 -0.34185724
atom 91 type 1 force = 0.06131074 0.00081802 -0.01839131
atom 92 type 1 force = 0.07009479 0.03120150 0.00541853
atom 93 type 1 force = 35.84047298 62.41762522 -0.00583589
atom 94 type 1 force = 0.03481574 -0.46124809 0.01180708
atom 95 type 1 force = 0.06629509 0.32766536 -0.25450475
atom 96 type 1 force = 0.06144926 -0.09948553 -0.50283614
atom 97 type 1 force = -0.11120506 -0.13254914 -0.61420382
atom 98 type 1 force = 0.05299100 -0.14728263 -0.22649139
atom 99 type 1 force = 0.00994892 0.02472333 -0.00799671
atom 100 type 1 force = 35.94633393 62.51707447 0.00031715
atom 101 type 1 force = 0.02526986 -0.47897056 0.00931436
atom 102 type 1 force = -0.20508723 0.33524194 -0.45118077
atom 103 type 1 force = 0.44213321 -0.06751542 -1.46481270
atom 104 type 1 force = 0.02923592 0.09252934 -0.72943943
atom 105 type 1 force = 0.03573198 -0.19649328 -0.43023405
atom 106 type 1 force = 0.02192662 -0.04532592 -0.09006792
atom 107 type 1 force = 35.92128711 62.52185701 -0.00548196
atom 108 type 1 force = 0.00638861 -0.49326448 0.01180650
atom 109 type 1 force = -0.01484502 0.13347801 -0.07407476
atom 110 type 1 force = 0.01831850 0.16960999 -0.36030364
atom 111 type 1 force = -0.14374240 -0.12028122 -2.11402477
atom 112 type 1 force = 0.19244111 -0.21573299 -0.82269533
atom 113 type 1 force = 0.05483015 -0.00411780 -0.05613753
atom 114 type 1 force = 35.94513236 62.55707932 -0.00127007
atom 115 type 1 force = -0.04651236 -0.50314807 0.00257564
atom 116 type 1 force = 0.05191173 0.02798303 -0.00822339
atom 117 type 1 force = 0.06994900 0.17704561 -0.12102925
atom 118 type 1 force = -0.19553462 0.21307339 -0.51680459
atom 119 type 1 force = -0.02418663 -0.02935391 -0.08031863
atom 120 type 1 force = 0.03146667 0.02108813 0.00449783
atom 121 type 1 force = 35.98540501 62.61089887 -0.00089702
atom 122 type 1 force = 71.75896037 -0.75835373 0.00090057
atom 123 type 1 force = 71.97558462 -0.17714710 0.00289060
atom 124 type 1 force = 72.07701282 -0.13403924 0.00395464
atom 125 type 1 force = 72.05100287 -0.15099749 -0.00129451
atom 126 type 1 force = 72.14370356 -0.15442195 -0.00047673
atom 127 type 1 force = 72.22227078 -0.13409847 -0.00267157
atom 128 type 1 force = 125.82151422 72.63898616 0.00090181
atom 129 type 1 force = -0.01941226 0.22252886 0.64662583
atom 130 type 1 force = -0.06047909 -0.07336036 0.47765923
atom 131 type 1 force = 0.13979395 0.07716693 0.71005335
atom 132 type 1 force = 0.13762687 0.01465520 0.60799729
atom 133 type 1 force = -0.57552464 -0.02095207 1.49928179
atom 134 type 1 force = 0.13403038 -0.10585489 0.61074950
atom 135 type 1 force = -0.11857356 -0.27614195 0.69905501
atom 136 type 1 force = -0.01989812 0.24082050 1.22345430
atom 137 type 1 force = 0.02090158 0.10866189 2.08396943
atom 138 type 1 force = -0.00166018 0.02384394 0.65599291
atom 139 type 1 force = 0.04057588 0.04687038 0.53730208
atom 140 type 2 force = 0.00500660 0.02626122 0.08233383
atom 141 type 1 force = -0.24525108 -0.06572354 0.96599198
atom 142 type 1 force = -0.06226492 0.15765451 0.91584322
atom 143 type 1 force = -0.13960846 -0.37790436 1.43585342
atom 144 type 2 force = -0.00328433 -0.02661780 0.19634626
atom 145 type 2 force = 0.03461495 -0.02438772 0.21272464
atom 146 type 2 force = 0.00734123 0.17697411 0.36999094
atom 147 type 2 force = -0.10161322 0.09262418 0.21006166
atom 148 type 2 force = -0.01936546 0.06126142 0.12767911
atom 149 type 2 force = -0.08576877 0.01143478 0.27110354
atom 150 type 2 force = -0.08936222 0.10928166 0.32471828
atom 151 type 1 force = 0.11214536 -0.07469867 0.66969037
atom 152 type 2 force = -0.04044197 -0.05545333 0.16850504
atom 153 type 1 force = 0.23816420 -0.13244757 0.92101160
atom 154 type 1 force = -0.30098451 -0.19689470 1.14830675
atom 155 type 2 force = 0.09626573 0.17445988 0.29253683
atom 156 type 1 force = 0.09979189 0.00676031 0.59588174
atom 157 type 2 force = -0.00205060 0.00657962 0.26236163
atom 158 type 2 force = -0.02016738 0.16663416 0.46492354
Total force = 647.681262 Total SCF correction = 0.000272
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
1879.85
0.02208952 0.00579788 -0.00003345 3249.48 852.90 -4.92
0.00579788 0.01543249 0.00000885 852.90 2270.20 1.30
-0.00003345 0.00000885 0.00081498 -4.92 1.30 119.89
BFGS Geometry Optimization
The maximum number of steps has been reached.
End of BFGS Geometry Optimization
Begin final coordinates
ATOMIC_POSITIONS (angstrom)
C 1.452300000 2.309600000 0.000000000
C 3.911800000 3.729600000 0.000000000
C -1.007200000 2.309600000 0.000000000
C -3.466700000 2.309600000 0.000000000
C -5.926200000 2.309600000 0.000000000
C -8.385800000 2.309600000 0.000000000
C -10.845300000 2.309600000 0.000000000
C -13.304800000 2.309600000 0.000000000
C -15.764300000 2.309600000 0.000000000
C 1.452300000 3.729600000 0.000000000
C -1.007200000 3.729600000 0.000000000
C -3.466700000 3.729600000 0.000000000
C -5.926200000 3.729600000 0.000000000
C -8.385800000 3.729600000 0.000000000
C -10.845300000 3.729600000 0.000000000
C -13.304800000 3.729600000 0.000000000
C 0.222500000 0.179600000 0.000000000
C -1.007200000 -1.950400000 0.000000000
C -2.237000000 -4.080400000 0.000000000
C -3.466700000 -6.210400000 0.000000000
C -4.696500000 -8.340400000 0.000000000
C -5.926200000 -10.470400000 0.000000000
C -7.156000000 -12.600400000 0.000000000
C 2.682000000 1.599600000 0.000000000
C 1.452300000 -0.530400000 0.000000000
C 0.222500000 -2.660400000 0.000000000
C -1.007200000 -4.790400000 0.000000000
C -2.237000000 -6.920400000 0.000000000
C -3.466700000 -9.050400000 0.000000000
C -4.696500000 -11.180400000 0.000000000
C -2.237000000 0.179600000 0.000000000
C -3.466700000 -1.950400000 0.000000000
C -4.696500000 -4.080400000 0.000000000
C -5.926200000 -6.210400000 0.000000000
C -7.156000000 -8.340400000 0.000000000
C -8.385800000 -10.470400000 0.000000000
C -9.615500000 -12.600400000 0.000000000
C -4.696500000 0.179600000 0.000000000
C -5.926200000 -1.950400000 0.000000000
C -7.156000000 -4.080400000 0.000000000
C -8.385800000 -6.210400000 0.000000000
C -9.615500000 -8.340400000 0.000000000
C -10.845300000 -10.470400000 0.000000000
C -12.075000000 -12.600400000 0.000000000
C -7.156000000 0.179600000 0.000000000
C -8.385800000 -1.950400000 0.000000000
C -9.615500000 -4.080400000 0.000000000
C -10.845300000 -6.210400000 0.000000000
C -12.075000000 -8.340400000 0.000000000
C -13.304800000 -10.470400000 0.000000000
C -14.534500000 -12.600400000 0.000000000
C -9.615500000 0.179600000 0.000000000
C -10.845300000 -1.950400000 0.000000000
C -12.075000000 -4.080400000 0.000000000
C -13.304800000 -6.210400000 0.000000000
C -14.534500000 -8.340400000 0.000000000
C -15.764300000 -10.470400000 0.000000000
C -16.994100000 -12.600400000 0.000000000
C -12.075000000 0.179600000 0.000000000
C -13.304800000 -1.950400000 0.000000000
C -14.534500000 -4.080400000 0.000000000
C -15.764300000 -6.210400000 0.000000000
C -16.994100000 -8.340400000 0.000000000
C -18.223800000 -10.470400000 0.000000000
C -19.453600000 -12.600400000 0.000000000
C -14.534500000 0.179600000 0.000000000
C -15.764300000 -1.950400000 0.000000000
C -16.994100000 -4.080400000 0.000000000
C -18.223800000 -6.210400000 0.000000000
C -19.453600000 -8.340400000 0.000000000
C -20.683300000 -10.470400000 0.000000000
C -21.913100000 -12.600400000 0.000000000
C -16.994100000 0.179600000 0.000000000
C -18.223800000 -1.950400000 0.000000000
C -19.453600000 -4.080400000 0.000000000
C -20.683300000 -6.210400000 0.000000000
C -21.913100000 -8.340400000 0.000000000
C -23.142800000 -10.470400000 0.000000000
C -24.372600000 -12.600400000 0.000000000
C 0.222500000 1.599600000 0.000000000
C -1.007200000 -0.530400000 0.000000000
C -2.237000000 -2.660400000 0.000000000
C -3.466700000 -4.790400000 0.000000000
C -4.696500000 -6.920400000 0.000000000
C -5.926200000 -9.050400000 0.000000000
C -7.156000000 -11.180400000 0.000000000
C -2.237000000 1.599600000 0.000000000
C -3.466700000 -0.530400000 0.000000000
C -4.696500000 -2.660400000 0.000000000
C -5.926200000 -4.790400000 0.000000000
C -7.156000000 -6.920400000 0.000000000
C -8.385800000 -9.050400000 0.000000000
C -9.615500000 -11.180400000 0.000000000
C -4.696500000 1.599600000 0.000000000
C -5.926200000 -0.530400000 0.000000000
C -7.156000000 -2.660400000 0.000000000
C -8.385800000 -4.790400000 0.000000000
C -9.615500000 -6.920400000 0.000000000
C -10.845300000 -9.050400000 0.000000000
C -12.075000000 -11.180400000 0.000000000
C -7.156000000 1.599600000 0.000000000
C -8.385800000 -0.530400000 0.000000000
C -9.615500000 -2.660400000 0.000000000
C -10.845300000 -4.790400000 0.000000000
C -12.075000000 -6.920400000 0.000000000
C -13.304800000 -9.050400000 0.000000000
C -14.534500000 -11.180400000 0.000000000
C -9.615500000 1.599600000 0.000000000
C -10.845300000 -0.530400000 0.000000000
C -12.075000000 -2.660400000 0.000000000
C -13.304800000 -4.790400000 0.000000000
C -14.534500000 -6.920400000 0.000000000
C -15.764300000 -9.050400000 0.000000000
C -16.994100000 -11.180400000 0.000000000
C -12.075000000 1.599600000 0.000000000
C -13.304800000 -0.530400000 0.000000000
C -14.534500000 -2.660400000 0.000000000
C -15.764300000 -4.790400000 0.000000000
C -16.994100000 -6.920400000 0.000000000
C -18.223800000 -9.050400000 0.000000000
C -19.453600000 -11.180400000 0.000000000
C -14.534500000 1.599600000 0.000000000
C -15.764300000 -0.530400000 0.000000000
C -16.994100000 -2.660400000 0.000000000
C -18.223800000 -4.790400000 0.000000000
C -19.453600000 -6.920400000 0.000000000
C -20.683300000 -9.050400000 0.000000000
C -21.913100000 -11.180400000 0.000000000
C -8.118900000 -4.183200000 1.117200000
C -8.991000000 -5.278800000 1.157700000
C -10.396000000 -5.118200000 1.118800000
C -10.949300000 -3.769100000 1.033900000
C -10.061600000 -2.668300000 0.993400000
C -8.671400000 -2.836000000 1.032400000
C -11.283700000 -6.218900000 1.159200000
C -12.354200000 -3.608500000 0.994900000
C -13.226400000 -4.704000000 1.035500000
C -12.673900000 -6.051200000 1.120300000
C -13.580800000 -7.162400000 1.160900000
H -13.163100000 -8.172700000 1.224600000
C -14.943300000 -6.967400000 1.121000000
C -15.485700000 -5.645000000 1.037800000
C -14.652400000 -4.549500000 0.996400000
H -10.868600000 -7.231300000 1.223000000
H -8.575600000 -6.291100000 1.221400000
H -10.476600000 -1.655900000 0.929700000
H -12.769700000 -2.596300000 0.931200000
H -15.621700000 -7.825100000 1.152800000
H -16.570900000 -5.510500000 1.007100000
H -15.064300000 -3.536900000 0.932800000
C -6.692900000 -4.337800000 1.156300000
H -6.280800000 -5.350400000 1.219900000
C -7.764500000 -1.724900000 0.991800000
C -6.402000000 -1.919900000 1.031700000
H -5.723600000 -1.062100000 0.999800000
C -5.859600000 -3.242300000 1.114900000
H -4.774200000 -3.376800000 1.145600000
H -8.182100000 -0.714600000 0.928100000
End final coordinates
Writing output data file Tetracene.save
init_run : 1877.19s CPU 2132.74s WALL ( 1 calls)
electrons : 56955.10s CPU 83787.67s WALL ( 1 calls)
forces : 186.46s CPU 187.73s WALL ( 1 calls)
stress : 802.00s CPU 805.92s WALL ( 1 calls)
Called by init_run:
wfcinit : 1733.29s CPU 1987.08s WALL ( 1 calls)
potinit : 5.74s CPU 6.48s WALL ( 1 calls)
Called by electrons:
c_bands : 49049.95s CPU 74475.37s WALL ( 41 calls)
sum_band : 5825.81s CPU 6701.46s WALL ( 41 calls)
v_of_rho : 30.29s CPU 35.60s WALL ( 42 calls)
newd : 840.03s CPU 847.43s WALL ( 42 calls)
mix_rho : 7.26s CPU 8.23s WALL ( 41 calls)
Called by c_bands:
init_us_2 : 44.74s CPU 45.84s WALL ( 850 calls)
cegterg : 48787.87s CPU 53107.95s WALL ( 410 calls)
Called by *egterg:
h_psi : 36091.90s CPU 40194.30s WALL ( 4481 calls)
s_psi : 3629.01s CPU 3643.02s WALL ( 4481 calls)
g_psi : 52.81s CPU 52.94s WALL ( 4061 calls)
cdiaghg : 2116.59s CPU 2190.12s WALL ( 4471 calls)
Called by h_psi:
add_vuspsi : 3633.83s CPU 3647.85s WALL ( 4481 calls)
General routines
calbec : 6034.70s CPU 6055.75s WALL ( 4911 calls)
fft : 224.44s CPU 232.56s WALL ( 676 calls)
ffts : 1.68s CPU 2.21s WALL ( 83 calls)
fftw : 30852.38s CPU 35682.44s WALL ( 814750 calls)
interpolate : 5.60s CPU 7.44s WALL ( 83 calls)
davcio : 33.10s CPU 21482.66s WALL ( 1270 calls)
Parallel routines
fft_scatter : 24847.42s CPU 27652.86s WALL ( 815509 calls)
PAW routines
PAW_pot : 0.55s CPU 0.55s WALL ( 42 calls)
PAW_ddot : 0.64s CPU 0.66s WALL ( 1561 calls)
PWSCF : 0d 16h42m CPU 1d 1h40m WALL
This run was terminated on: 3:50:57 25Jan2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
> On Thu, 2014-01-30 at 14:55 -0800, jbobak wrote:
>
>> I am trying to do a geometry optimization of a molecule
>> sitting on the surface of graphene using Espresso 5.0.3.
>> The optimization seems to run correctly, it converges and
>> I get no errors, but the Final Coordinates it generates
>> are always the same as the input coordinates.
>
> "exactly the same", or "almost the same"? the latter is
> likely the correct result. It would be useful to see your
> output
>
> P.
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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