Program PWSCF v.6.4.1 starts on 21Feb2020 at 14:29:32
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 120 processor cores
Number of MPI processes: 120
Threads/MPI process: 1
MPI processes distributed on 3 nodes
R & G space division: proc/nbgrp/npool/nimage = 120
Waiting for input...
Reading input from standard input
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
-------------------------------------------------
Parameters for Dispersion (Grimme-D2) Correction:
-------------------------------------------------
atom VdW radius C_6
C 2.744 60.710
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.0000 0.0667 0.0000)
This is a supercell, fractional translations are disabled
Message from routine setup:
DEPRECATED: symmetry with ibrav=0, use correct ibrav instead
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 668 668 169 115492 115492 14773
Max 669 669 170 115499 115499 14782
Sum 80275 80275 20371 13859581 13859581 1773233
bravais-lattice index = 0
lattice parameter (alat) = 69.6607 a.u.
unit-cell volume = 220735.0952 (a.u.)^3
number of atoms/cell = 450
number of atomic types = 1
number of electrons = 1800.00
number of Kohn-Sham states= 950
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.3500
number of iterations used = 4 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 69.660663 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 0.754011 )
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 1.326240 )
PseudoPot. # 1 for C read from file:
/gscratch/stf/xivi76/peptide/C.upf
MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1248 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
24 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0333333 0.0192450 0.0000000 )
2 C tau( 2) = ( 0.0666666 0.0769800 0.0000000 )
3 C tau( 3) = ( 0.1000000 0.1347151 0.0000000 )
4 C tau( 4) = ( 0.1333333 0.1924501 0.0000000 )
5 C tau( 5) = ( 0.1666667 0.2501851 0.0000000 )
6 C tau( 6) = ( 0.2000000 0.3079201 0.0000000 )
7 C tau( 7) = ( 0.2333334 0.3656551 0.0000000 )
8 C tau( 8) = ( 0.2666667 0.4233902 0.0000000 )
9 C tau( 9) = ( 0.3000000 0.4811252 0.0000000 )
10 C tau( 10) = ( 0.3333333 0.5388602 0.0000000 )
11 C tau( 11) = ( 0.3666667 0.5965953 0.0000000 )
12 C tau( 12) = ( 0.4000000 0.6543303 0.0000000 )
13 C tau( 13) = ( 0.4333333 0.7120653 0.0000000 )
14 C tau( 14) = ( 0.4666667 0.7698004 0.0000000 )
15 C tau( 15) = ( 0.5000000 0.8275354 0.0000000 )
16 C tau( 16) = ( 0.1000000 0.0192450 0.0000000 )
17 C tau( 17) = ( 0.1333333 0.0769800 0.0000000 )
18 C tau( 18) = ( 0.1666666 0.1347151 0.0000000 )
19 C tau( 19) = ( 0.2000000 0.1924501 0.0000000 )
20 C tau( 20) = ( 0.2333333 0.2501851 0.0000000 )
21 C tau( 21) = ( 0.2666667 0.3079201 0.0000000 )
22 C tau( 22) = ( 0.3000000 0.3656551 0.0000000 )
23 C tau( 23) = ( 0.3333334 0.4233902 0.0000000 )
24 C tau( 24) = ( 0.3666667 0.4811252 0.0000000 )
25 C tau( 25) = ( 0.4000000 0.5388603 0.0000000 )
26 C tau( 26) = ( 0.4333333 0.5965953 0.0000000 )
27 C tau( 27) = ( 0.4666666 0.6543303 0.0000000 )
28 C tau( 28) = ( 0.5000000 0.7120654 0.0000000 )
29 C tau( 29) = ( 0.5333333 0.7698004 0.0000000 )
30 C tau( 30) = ( 0.5666667 0.8275354 0.0000000 )
31 C tau( 31) = ( 0.1666667 0.0192450 0.0000000 )
32 C tau( 32) = ( 0.2000000 0.0769800 0.0000000 )
33 C tau( 33) = ( 0.2333333 0.1347151 0.0000000 )
34 C tau( 34) = ( 0.2666667 0.1924501 0.0000000 )
35 C tau( 35) = ( 0.3000000 0.2501851 0.0000000 )
36 C tau( 36) = ( 0.3333333 0.3079201 0.0000000 )
37 C tau( 37) = ( 0.3666667 0.3656552 0.0000000 )
38 C tau( 38) = ( 0.4000000 0.4233902 0.0000000 )
39 C tau( 39) = ( 0.4333334 0.4811252 0.0000000 )
40 C tau( 40) = ( 0.4666667 0.5388603 0.0000000 )
41 C tau( 41) = ( 0.5000000 0.5965953 0.0000000 )
42 C tau( 42) = ( 0.5333334 0.6543303 0.0000000 )
43 C tau( 43) = ( 0.5666667 0.7120653 0.0000000 )
44 C tau( 44) = ( 0.6000000 0.7698004 0.0000000 )
45 C tau( 45) = ( 0.6333333 0.8275354 0.0000000 )
46 C tau( 46) = ( 0.2333333 0.0192450 0.0000000 )
47 C tau( 47) = ( 0.2666667 0.0769800 0.0000000 )
48 C tau( 48) = ( 0.3000000 0.1347151 0.0000000 )
49 C tau( 49) = ( 0.3333333 0.1924501 0.0000000 )
50 C tau( 50) = ( 0.3666667 0.2501851 0.0000000 )
51 C tau( 51) = ( 0.4000000 0.3079201 0.0000000 )
52 C tau( 52) = ( 0.4333334 0.3656552 0.0000000 )
53 C tau( 53) = ( 0.4666667 0.4233902 0.0000000 )
54 C tau( 54) = ( 0.5000000 0.4811252 0.0000000 )
55 C tau( 55) = ( 0.5333333 0.5388603 0.0000000 )
56 C tau( 56) = ( 0.5666667 0.5965953 0.0000000 )
57 C tau( 57) = ( 0.6000000 0.6543303 0.0000000 )
58 C tau( 58) = ( 0.6333334 0.7120653 0.0000000 )
59 C tau( 59) = ( 0.6666667 0.7698003 0.0000000 )
60 C tau( 60) = ( 0.7000000 0.8275354 0.0000000 )
61 C tau( 61) = ( 0.3000000 0.0192450 0.0000000 )
62 C tau( 62) = ( 0.3333333 0.0769800 0.0000000 )
63 C tau( 63) = ( 0.3666666 0.1347151 0.0000000 )
64 C tau( 64) = ( 0.4000000 0.1924501 0.0000000 )
65 C tau( 65) = ( 0.4333333 0.2501851 0.0000000 )
66 C tau( 66) = ( 0.4666667 0.3079201 0.0000000 )
67 C tau( 67) = ( 0.5000000 0.3656552 0.0000000 )
68 C tau( 68) = ( 0.5333333 0.4233902 0.0000000 )
69 C tau( 69) = ( 0.5666666 0.4811252 0.0000000 )
70 C tau( 70) = ( 0.6000000 0.5388603 0.0000000 )
71 C tau( 71) = ( 0.6333333 0.5965953 0.0000000 )
72 C tau( 72) = ( 0.6666667 0.6543303 0.0000000 )
73 C tau( 73) = ( 0.7000000 0.7120653 0.0000000 )
74 C tau( 74) = ( 0.7333334 0.7698003 0.0000000 )
75 C tau( 75) = ( 0.7666667 0.8275354 0.0000000 )
76 C tau( 76) = ( 0.3666667 0.0192450 0.0000000 )
77 C tau( 77) = ( 0.4000000 0.0769801 0.0000000 )
78 C tau( 78) = ( 0.4333333 0.1347151 0.0000000 )
79 C tau( 79) = ( 0.4666667 0.1924501 0.0000000 )
80 C tau( 80) = ( 0.5000000 0.2501851 0.0000000 )
81 C tau( 81) = ( 0.5333333 0.3079201 0.0000000 )
82 C tau( 82) = ( 0.5666666 0.3656552 0.0000000 )
83 C tau( 83) = ( 0.6000000 0.4233902 0.0000000 )
84 C tau( 84) = ( 0.6333333 0.4811252 0.0000000 )
85 C tau( 85) = ( 0.6666667 0.5388602 0.0000000 )
86 C tau( 86) = ( 0.7000000 0.5965953 0.0000000 )
87 C tau( 87) = ( 0.7333333 0.6543303 0.0000000 )
88 C tau( 88) = ( 0.7666667 0.7120653 0.0000000 )
89 C tau( 89) = ( 0.8000000 0.7698004 0.0000000 )
90 C tau( 90) = ( 0.8333333 0.8275354 0.0000000 )
91 C tau( 91) = ( 0.4333333 0.0192450 0.0000000 )
92 C tau( 92) = ( 0.4666666 0.0769801 0.0000000 )
93 C tau( 93) = ( 0.5000000 0.1347151 0.0000000 )
94 C tau( 94) = ( 0.5333333 0.1924501 0.0000000 )
95 C tau( 95) = ( 0.5666667 0.2501851 0.0000000 )
96 C tau( 96) = ( 0.6000000 0.3079201 0.0000000 )
97 C tau( 97) = ( 0.6333333 0.3656552 0.0000000 )
98 C tau( 98) = ( 0.6666666 0.4233902 0.0000000 )
99 C tau( 99) = ( 0.7000000 0.4811252 0.0000000 )
100 C tau( 100) = ( 0.7333333 0.5388602 0.0000000 )
101 C tau( 101) = ( 0.7666667 0.5965953 0.0000000 )
102 C tau( 102) = ( 0.8000000 0.6543303 0.0000000 )
103 C tau( 103) = ( 0.8333334 0.7120653 0.0000000 )
104 C tau( 104) = ( 0.8666667 0.7698004 0.0000000 )
105 C tau( 105) = ( 0.9000000 0.8275354 0.0000000 )
106 C tau( 106) = ( 0.5000000 0.0192451 0.0000000 )
107 C tau( 107) = ( 0.5333334 0.0769801 0.0000000 )
108 C tau( 108) = ( 0.5666667 0.1347151 0.0000000 )
109 C tau( 109) = ( 0.6000000 0.1924501 0.0000000 )
110 C tau( 110) = ( 0.6333333 0.2501851 0.0000000 )
111 C tau( 111) = ( 0.6666667 0.3079201 0.0000000 )
112 C tau( 112) = ( 0.7000000 0.3656551 0.0000000 )
113 C tau( 113) = ( 0.7333333 0.4233902 0.0000000 )
114 C tau( 114) = ( 0.7666666 0.4811252 0.0000000 )
115 C tau( 115) = ( 0.8000000 0.5388602 0.0000000 )
116 C tau( 116) = ( 0.8333333 0.5965953 0.0000000 )
117 C tau( 117) = ( 0.8666667 0.6543303 0.0000000 )
118 C tau( 118) = ( 0.9000000 0.7120653 0.0000000 )
119 C tau( 119) = ( 0.9333333 0.7698004 0.0000000 )
120 C tau( 120) = ( 0.9666667 0.8275354 0.0000000 )
121 C tau( 121) = ( 0.5666667 0.0192450 0.0000000 )
122 C tau( 122) = ( 0.6000000 0.0769801 0.0000000 )
123 C tau( 123) = ( 0.6333334 0.1347151 0.0000000 )
124 C tau( 124) = ( 0.6666667 0.1924501 0.0000000 )
125 C tau( 125) = ( 0.7000000 0.2501851 0.0000000 )
126 C tau( 126) = ( 0.7333333 0.3079201 0.0000000 )
127 C tau( 127) = ( 0.7666666 0.3656551 0.0000000 )
128 C tau( 128) = ( 0.8000000 0.4233902 0.0000000 )
129 C tau( 129) = ( 0.8333333 0.4811252 0.0000000 )
130 C tau( 130) = ( 0.8666667 0.5388602 0.0000000 )
131 C tau( 131) = ( 0.9000000 0.5965953 0.0000000 )
132 C tau( 132) = ( 0.9333333 0.6543303 0.0000000 )
133 C tau( 133) = ( 0.9666667 0.7120654 0.0000000 )
134 C tau( 134) = ( 1.0000000 0.7698004 0.0000000 )
135 C tau( 135) = ( 1.0333333 0.8275354 0.0000000 )
136 C tau( 136) = ( 0.6333333 0.0192450 0.0000000 )
137 C tau( 137) = ( 0.6666667 0.0769800 0.0000000 )
138 C tau( 138) = ( 0.7000000 0.1347151 0.0000000 )
139 C tau( 139) = ( 0.7333333 0.1924501 0.0000000 )
140 C tau( 140) = ( 0.7666667 0.2501851 0.0000000 )
141 C tau( 141) = ( 0.8000000 0.3079201 0.0000000 )
142 C tau( 142) = ( 0.8333333 0.3656552 0.0000000 )
143 C tau( 143) = ( 0.8666666 0.4233902 0.0000000 )
144 C tau( 144) = ( 0.9000000 0.4811252 0.0000000 )
145 C tau( 145) = ( 0.9333333 0.5388602 0.0000000 )
146 C tau( 146) = ( 0.9666667 0.5965953 0.0000000 )
147 C tau( 147) = ( 1.0000000 0.6543303 0.0000000 )
148 C tau( 148) = ( 1.0333333 0.7120654 0.0000000 )
149 C tau( 149) = ( 1.0666667 0.7698004 0.0000000 )
150 C tau( 150) = ( 1.1000000 0.8275354 0.0000000 )
151 C tau( 151) = ( 0.7000000 0.0192450 0.0000000 )
152 C tau( 152) = ( 0.7333333 0.0769800 0.0000000 )
153 C tau( 153) = ( 0.7666667 0.1347151 0.0000000 )
154 C tau( 154) = ( 0.8000000 0.1924501 0.0000000 )
155 C tau( 155) = ( 0.8333333 0.2501851 0.0000000 )
156 C tau( 156) = ( 0.8666667 0.3079201 0.0000000 )
157 C tau( 157) = ( 0.9000000 0.3656552 0.0000000 )
158 C tau( 158) = ( 0.9333333 0.4233902 0.0000000 )
159 C tau( 159) = ( 0.9666667 0.4811252 0.0000000 )
160 C tau( 160) = ( 1.0000000 0.5388603 0.0000000 )
161 C tau( 161) = ( 1.0333333 0.5965953 0.0000000 )
162 C tau( 162) = ( 1.0666667 0.6543303 0.0000000 )
163 C tau( 163) = ( 1.1000000 0.7120653 0.0000000 )
164 C tau( 164) = ( 1.1333333 0.7698004 0.0000000 )
165 C tau( 165) = ( 1.1666667 0.8275354 0.0000000 )
166 C tau( 166) = ( 0.7666667 0.0192450 0.0000000 )
167 C tau( 167) = ( 0.8000000 0.0769800 0.0000000 )
168 C tau( 168) = ( 0.8333334 0.1347151 0.0000000 )
169 C tau( 169) = ( 0.8666667 0.1924501 0.0000000 )
170 C tau( 170) = ( 0.9000000 0.2501851 0.0000000 )
171 C tau( 171) = ( 0.9333333 0.3079201 0.0000000 )
172 C tau( 172) = ( 0.9666667 0.3656552 0.0000000 )
173 C tau( 173) = ( 1.0000000 0.4233902 0.0000000 )
174 C tau( 174) = ( 1.0333333 0.4811252 0.0000000 )
175 C tau( 175) = ( 1.0666667 0.5388602 0.0000000 )
176 C tau( 176) = ( 1.1000000 0.5965953 0.0000000 )
177 C tau( 177) = ( 1.1333333 0.6543303 0.0000000 )
178 C tau( 178) = ( 1.1666667 0.7120653 0.0000000 )
179 C tau( 179) = ( 1.2000000 0.7698004 0.0000000 )
180 C tau( 180) = ( 1.2333333 0.8275354 0.0000000 )
181 C tau( 181) = ( 0.8333333 0.0192450 0.0000000 )
182 C tau( 182) = ( 0.8666667 0.0769800 0.0000000 )
183 C tau( 183) = ( 0.9000000 0.1347151 0.0000000 )
184 C tau( 184) = ( 0.9333333 0.1924501 0.0000000 )
185 C tau( 185) = ( 0.9666667 0.2501851 0.0000000 )
186 C tau( 186) = ( 1.0000000 0.3079201 0.0000000 )
187 C tau( 187) = ( 1.0333333 0.3656552 0.0000000 )
188 C tau( 188) = ( 1.0666667 0.4233902 0.0000000 )
189 C tau( 189) = ( 1.1000000 0.4811252 0.0000000 )
190 C tau( 190) = ( 1.1333333 0.5388602 0.0000000 )
191 C tau( 191) = ( 1.1666667 0.5965953 0.0000000 )
192 C tau( 192) = ( 1.2000000 0.6543303 0.0000000 )
193 C tau( 193) = ( 1.2333333 0.7120653 0.0000000 )
194 C tau( 194) = ( 1.2666666 0.7698003 0.0000000 )
195 C tau( 195) = ( 1.3000000 0.8275354 0.0000000 )
196 C tau( 196) = ( 0.9000000 0.0192450 0.0000000 )
197 C tau( 197) = ( 0.9333334 0.0769800 0.0000000 )
198 C tau( 198) = ( 0.9666667 0.1347151 0.0000000 )
199 C tau( 199) = ( 1.0000000 0.1924501 0.0000000 )
200 C tau( 200) = ( 1.0333333 0.2501851 0.0000000 )
201 C tau( 201) = ( 1.0666667 0.3079201 0.0000000 )
202 C tau( 202) = ( 1.1000000 0.3656552 0.0000000 )
203 C tau( 203) = ( 1.1333334 0.4233902 0.0000000 )
204 C tau( 204) = ( 1.1666667 0.4811252 0.0000000 )
205 C tau( 205) = ( 1.2000000 0.5388602 0.0000000 )
206 C tau( 206) = ( 1.2333333 0.5965953 0.0000000 )
207 C tau( 207) = ( 1.2666667 0.6543303 0.0000000 )
208 C tau( 208) = ( 1.3000000 0.7120653 0.0000000 )
209 C tau( 209) = ( 1.3333333 0.7698003 0.0000000 )
210 C tau( 210) = ( 1.3666667 0.8275354 0.0000000 )
211 C tau( 211) = ( 0.9666667 0.0192450 0.0000000 )
212 C tau( 212) = ( 1.0000000 0.0769801 0.0000000 )
213 C tau( 213) = ( 1.0333333 0.1347151 0.0000000 )
214 C tau( 214) = ( 1.0666667 0.1924501 0.0000000 )
215 C tau( 215) = ( 1.1000000 0.2501851 0.0000000 )
216 C tau( 216) = ( 1.1333333 0.3079201 0.0000000 )
217 C tau( 217) = ( 1.1666667 0.3656552 0.0000000 )
218 C tau( 218) = ( 1.2000000 0.4233902 0.0000000 )
219 C tau( 219) = ( 1.2333334 0.4811252 0.0000000 )
220 C tau( 220) = ( 1.2666667 0.5388602 0.0000000 )
221 C tau( 221) = ( 1.3000000 0.5965953 0.0000000 )
222 C tau( 222) = ( 1.3333333 0.6543303 0.0000000 )
223 C tau( 223) = ( 1.3666666 0.7120653 0.0000000 )
224 C tau( 224) = ( 1.4000000 0.7698004 0.0000000 )
225 C tau( 225) = ( 1.4333333 0.8275354 0.0000000 )
226 C tau( 226) = ( 0.0666667 0.0384900 0.0000000 )
227 C tau( 227) = ( 0.1000000 0.0962250 0.0000000 )
228 C tau( 228) = ( 0.1333334 0.1539601 0.0000000 )
229 C tau( 229) = ( 0.1666667 0.2116951 0.0000000 )
230 C tau( 230) = ( 0.2000000 0.2694301 0.0000000 )
231 C tau( 231) = ( 0.2333333 0.3271652 0.0000000 )
232 C tau( 232) = ( 0.2666666 0.3849002 0.0000000 )
233 C tau( 233) = ( 0.3000000 0.4426352 0.0000000 )
234 C tau( 234) = ( 0.3333333 0.5003702 0.0000000 )
235 C tau( 235) = ( 0.3666667 0.5581053 0.0000000 )
236 C tau( 236) = ( 0.4000000 0.6158403 0.0000000 )
237 C tau( 237) = ( 0.4333333 0.6735753 0.0000000 )
238 C tau( 238) = ( 0.4666667 0.7313103 0.0000000 )
239 C tau( 239) = ( 0.5000000 0.7890454 0.0000000 )
240 C tau( 240) = ( 0.5333333 0.8467804 0.0000000 )
241 C tau( 241) = ( 0.1333333 0.0384900 0.0000000 )
242 C tau( 242) = ( 0.1666667 0.0962251 0.0000000 )
243 C tau( 243) = ( 0.2000000 0.1539601 0.0000000 )
244 C tau( 244) = ( 0.2333333 0.2116951 0.0000000 )
245 C tau( 245) = ( 0.2666667 0.2694301 0.0000000 )
246 C tau( 246) = ( 0.3000000 0.3271652 0.0000000 )
247 C tau( 247) = ( 0.3333333 0.3849002 0.0000000 )
248 C tau( 248) = ( 0.3666666 0.4426352 0.0000000 )
249 C tau( 249) = ( 0.4000000 0.5003702 0.0000000 )
250 C tau( 250) = ( 0.4333333 0.5581053 0.0000000 )
251 C tau( 251) = ( 0.4666667 0.6158403 0.0000000 )
252 C tau( 252) = ( 0.5000000 0.6735753 0.0000000 )
253 C tau( 253) = ( 0.5333333 0.7313103 0.0000000 )
254 C tau( 254) = ( 0.5666666 0.7890454 0.0000000 )
255 C tau( 255) = ( 0.6000000 0.8467804 0.0000000 )
256 C tau( 256) = ( 0.2000000 0.0384900 0.0000000 )
257 C tau( 257) = ( 0.2333334 0.0962251 0.0000000 )
258 C tau( 258) = ( 0.2666667 0.1539601 0.0000000 )
259 C tau( 259) = ( 0.3000000 0.2116951 0.0000000 )
260 C tau( 260) = ( 0.3333333 0.2694301 0.0000000 )
261 C tau( 261) = ( 0.3666667 0.3271652 0.0000000 )
262 C tau( 262) = ( 0.4000000 0.3849002 0.0000000 )
263 C tau( 263) = ( 0.4333333 0.4426352 0.0000000 )
264 C tau( 264) = ( 0.4666667 0.5003702 0.0000000 )
265 C tau( 265) = ( 0.5000000 0.5581053 0.0000000 )
266 C tau( 266) = ( 0.5333333 0.6158403 0.0000000 )
267 C tau( 267) = ( 0.5666667 0.6735753 0.0000000 )
268 C tau( 268) = ( 0.6000000 0.7313103 0.0000000 )
269 C tau( 269) = ( 0.6333333 0.7890454 0.0000000 )
270 C tau( 270) = ( 0.6666667 0.8467804 0.0000000 )
271 C tau( 271) = ( 0.2666667 0.0384900 0.0000000 )
272 C tau( 272) = ( 0.3000000 0.0962250 0.0000000 )
273 C tau( 273) = ( 0.3333334 0.1539601 0.0000000 )
274 C tau( 274) = ( 0.3666667 0.2116951 0.0000000 )
275 C tau( 275) = ( 0.4000000 0.2694301 0.0000000 )
276 C tau( 276) = ( 0.4333333 0.3271652 0.0000000 )
277 C tau( 277) = ( 0.4666667 0.3849002 0.0000000 )
278 C tau( 278) = ( 0.5000000 0.4426352 0.0000000 )
279 C tau( 279) = ( 0.5333333 0.5003702 0.0000000 )
280 C tau( 280) = ( 0.5666667 0.5581053 0.0000000 )
281 C tau( 281) = ( 0.6000000 0.6158403 0.0000000 )
282 C tau( 282) = ( 0.6333333 0.6735753 0.0000000 )
283 C tau( 283) = ( 0.6666666 0.7313103 0.0000000 )
284 C tau( 284) = ( 0.7000000 0.7890454 0.0000000 )
285 C tau( 285) = ( 0.7333333 0.8467804 0.0000000 )
286 C tau( 286) = ( 0.3333333 0.0384900 0.0000000 )
287 C tau( 287) = ( 0.3666667 0.0962250 0.0000000 )
288 C tau( 288) = ( 0.4000000 0.1539601 0.0000000 )
289 C tau( 289) = ( 0.4333333 0.2116951 0.0000000 )
290 C tau( 290) = ( 0.4666667 0.2694301 0.0000000 )
291 C tau( 291) = ( 0.5000000 0.3271651 0.0000000 )
292 C tau( 292) = ( 0.5333333 0.3849002 0.0000000 )
293 C tau( 293) = ( 0.5666667 0.4426352 0.0000000 )
294 C tau( 294) = ( 0.6000000 0.5003702 0.0000000 )
295 C tau( 295) = ( 0.6333333 0.5581053 0.0000000 )
296 C tau( 296) = ( 0.6666667 0.6158403 0.0000000 )
297 C tau( 297) = ( 0.7000000 0.6735753 0.0000000 )
298 C tau( 298) = ( 0.7333333 0.7313103 0.0000000 )
299 C tau( 299) = ( 0.7666667 0.7890454 0.0000000 )
300 C tau( 300) = ( 0.8000000 0.8467804 0.0000000 )
301 C tau( 301) = ( 0.4000000 0.0384900 0.0000000 )
302 C tau( 302) = ( 0.4333333 0.0962250 0.0000000 )
303 C tau( 303) = ( 0.4666667 0.1539601 0.0000000 )
304 C tau( 304) = ( 0.5000000 0.2116951 0.0000000 )
305 C tau( 305) = ( 0.5333333 0.2694301 0.0000000 )
306 C tau( 306) = ( 0.5666667 0.3271652 0.0000000 )
307 C tau( 307) = ( 0.6000000 0.3849002 0.0000000 )
308 C tau( 308) = ( 0.6333334 0.4426352 0.0000000 )
309 C tau( 309) = ( 0.6666667 0.5003702 0.0000000 )
310 C tau( 310) = ( 0.7000000 0.5581053 0.0000000 )
311 C tau( 311) = ( 0.7333333 0.6158403 0.0000000 )
312 C tau( 312) = ( 0.7666667 0.6735753 0.0000000 )
313 C tau( 313) = ( 0.8000000 0.7313103 0.0000000 )
314 C tau( 314) = ( 0.8333333 0.7890454 0.0000000 )
315 C tau( 315) = ( 0.8666667 0.8467804 0.0000000 )
316 C tau( 316) = ( 0.4666667 0.0384900 0.0000000 )
317 C tau( 317) = ( 0.5000000 0.0962250 0.0000000 )
318 C tau( 318) = ( 0.5333333 0.1539601 0.0000000 )
319 C tau( 319) = ( 0.5666667 0.2116951 0.0000000 )
320 C tau( 320) = ( 0.6000000 0.2694301 0.0000000 )
321 C tau( 321) = ( 0.6333333 0.3271652 0.0000000 )
322 C tau( 322) = ( 0.6666667 0.3849002 0.0000000 )
323 C tau( 323) = ( 0.7000000 0.4426352 0.0000000 )
324 C tau( 324) = ( 0.7333334 0.5003703 0.0000000 )
325 C tau( 325) = ( 0.7666667 0.5581053 0.0000000 )
326 C tau( 326) = ( 0.8000000 0.6158403 0.0000000 )
327 C tau( 327) = ( 0.8333333 0.6735753 0.0000000 )
328 C tau( 328) = ( 0.8666666 0.7313103 0.0000000 )
329 C tau( 329) = ( 0.9000000 0.7890454 0.0000000 )
330 C tau( 330) = ( 0.9333333 0.8467804 0.0000000 )
331 C tau( 331) = ( 0.5333333 0.0384900 0.0000000 )
332 C tau( 332) = ( 0.5666667 0.0962250 0.0000000 )
333 C tau( 333) = ( 0.6000000 0.1539601 0.0000000 )
334 C tau( 334) = ( 0.6333333 0.2116951 0.0000000 )
335 C tau( 335) = ( 0.6666667 0.2694301 0.0000000 )
336 C tau( 336) = ( 0.7000000 0.3271652 0.0000000 )
337 C tau( 337) = ( 0.7333334 0.3849002 0.0000000 )
338 C tau( 338) = ( 0.7666667 0.4426352 0.0000000 )
339 C tau( 339) = ( 0.8000000 0.5003703 0.0000000 )
340 C tau( 340) = ( 0.8333333 0.5581053 0.0000000 )
341 C tau( 341) = ( 0.8666667 0.6158403 0.0000000 )
342 C tau( 342) = ( 0.9000000 0.6735753 0.0000000 )
343 C tau( 343) = ( 0.9333333 0.7313103 0.0000000 )
344 C tau( 344) = ( 0.9666667 0.7890453 0.0000000 )
345 C tau( 345) = ( 1.0000000 0.8467804 0.0000000 )
346 C tau( 346) = ( 0.6000000 0.0384900 0.0000000 )
347 C tau( 347) = ( 0.6333333 0.0962250 0.0000000 )
348 C tau( 348) = ( 0.6666667 0.1539601 0.0000000 )
349 C tau( 349) = ( 0.7000000 0.2116951 0.0000000 )
350 C tau( 350) = ( 0.7333333 0.2694301 0.0000000 )
351 C tau( 351) = ( 0.7666667 0.3271652 0.0000000 )
352 C tau( 352) = ( 0.8000000 0.3849002 0.0000000 )
353 C tau( 353) = ( 0.8333334 0.4426352 0.0000000 )
354 C tau( 354) = ( 0.8666667 0.5003702 0.0000000 )
355 C tau( 355) = ( 0.9000000 0.5581053 0.0000000 )
356 C tau( 356) = ( 0.9333333 0.6158403 0.0000000 )
357 C tau( 357) = ( 0.9666667 0.6735753 0.0000000 )
358 C tau( 358) = ( 1.0000000 0.7313103 0.0000000 )
359 C tau( 359) = ( 1.0333334 0.7890453 0.0000000 )
360 C tau( 360) = ( 1.0666667 0.8467804 0.0000000 )
361 C tau( 361) = ( 0.6666667 0.0384900 0.0000000 )
362 C tau( 362) = ( 0.7000000 0.0962250 0.0000000 )
363 C tau( 363) = ( 0.7333333 0.1539601 0.0000000 )
364 C tau( 364) = ( 0.7666667 0.2116951 0.0000000 )
365 C tau( 365) = ( 0.8000000 0.2694301 0.0000000 )
366 C tau( 366) = ( 0.8333333 0.3271652 0.0000000 )
367 C tau( 367) = ( 0.8666667 0.3849002 0.0000000 )
368 C tau( 368) = ( 0.9000000 0.4426352 0.0000000 )
369 C tau( 369) = ( 0.9333334 0.5003702 0.0000000 )
370 C tau( 370) = ( 0.9666667 0.5581053 0.0000000 )
371 C tau( 371) = ( 1.0000000 0.6158403 0.0000000 )
372 C tau( 372) = ( 1.0333333 0.6735753 0.0000000 )
373 C tau( 373) = ( 1.0666667 0.7313103 0.0000000 )
374 C tau( 374) = ( 1.1000000 0.7890454 0.0000000 )
375 C tau( 375) = ( 1.1333333 0.8467804 0.0000000 )
376 C tau( 376) = ( 0.7333333 0.0384900 0.0000000 )
377 C tau( 377) = ( 0.7666666 0.0962251 0.0000000 )
378 C tau( 378) = ( 0.8000000 0.1539601 0.0000000 )
379 C tau( 379) = ( 0.8333333 0.2116951 0.0000000 )
380 C tau( 380) = ( 0.8666667 0.2694301 0.0000000 )
381 C tau( 381) = ( 0.9000000 0.3271651 0.0000000 )
382 C tau( 382) = ( 0.9333334 0.3849002 0.0000000 )
383 C tau( 383) = ( 0.9666667 0.4426352 0.0000000 )
384 C tau( 384) = ( 1.0000000 0.5003702 0.0000000 )
385 C tau( 385) = ( 1.0333333 0.5581053 0.0000000 )
386 C tau( 386) = ( 1.0666667 0.6158403 0.0000000 )
387 C tau( 387) = ( 1.1000000 0.6735753 0.0000000 )
388 C tau( 388) = ( 1.1333334 0.7313103 0.0000000 )
389 C tau( 389) = ( 1.1666667 0.7890454 0.0000000 )
390 C tau( 390) = ( 1.2000000 0.8467804 0.0000000 )
391 C tau( 391) = ( 0.8000000 0.0384900 0.0000000 )
392 C tau( 392) = ( 0.8333333 0.0962251 0.0000000 )
393 C tau( 393) = ( 0.8666666 0.1539601 0.0000000 )
394 C tau( 394) = ( 0.9000000 0.2116951 0.0000000 )
395 C tau( 395) = ( 0.9333333 0.2694301 0.0000000 )
396 C tau( 396) = ( 0.9666667 0.3271651 0.0000000 )
397 C tau( 397) = ( 1.0000000 0.3849002 0.0000000 )
398 C tau( 398) = ( 1.0333333 0.4426352 0.0000000 )
399 C tau( 399) = ( 1.0666666 0.5003702 0.0000000 )
400 C tau( 400) = ( 1.1000000 0.5581053 0.0000000 )
401 C tau( 401) = ( 1.1333333 0.6158403 0.0000000 )
402 C tau( 402) = ( 1.1666667 0.6735753 0.0000000 )
403 C tau( 403) = ( 1.2000000 0.7313103 0.0000000 )
404 C tau( 404) = ( 1.2333333 0.7890454 0.0000000 )
405 C tau( 405) = ( 1.2666667 0.8467804 0.0000000 )
406 C tau( 406) = ( 0.8666667 0.0384900 0.0000000 )
407 C tau( 407) = ( 0.9000000 0.0962250 0.0000000 )
408 C tau( 408) = ( 0.9333333 0.1539601 0.0000000 )
409 C tau( 409) = ( 0.9666666 0.2116951 0.0000000 )
410 C tau( 410) = ( 1.0000000 0.2694301 0.0000000 )
411 C tau( 411) = ( 1.0333333 0.3271651 0.0000000 )
412 C tau( 412) = ( 1.0666666 0.3849002 0.0000000 )
413 C tau( 413) = ( 1.1000000 0.4426352 0.0000000 )
414 C tau( 414) = ( 1.1333333 0.5003702 0.0000000 )
415 C tau( 415) = ( 1.1666667 0.5581053 0.0000000 )
416 C tau( 416) = ( 1.2000000 0.6158403 0.0000000 )
417 C tau( 417) = ( 1.2333333 0.6735753 0.0000000 )
418 C tau( 418) = ( 1.2666667 0.7313103 0.0000000 )
419 C tau( 419) = ( 1.3000000 0.7890454 0.0000000 )
420 C tau( 420) = ( 1.3333333 0.8467804 0.0000000 )
421 C tau( 421) = ( 0.9333333 0.0384900 0.0000000 )
422 C tau( 422) = ( 0.9666667 0.0962250 0.0000000 )
423 C tau( 423) = ( 1.0000000 0.1539600 0.0000000 )
424 C tau( 424) = ( 1.0333334 0.2116951 0.0000000 )
425 C tau( 425) = ( 1.0666667 0.2694301 0.0000000 )
426 C tau( 426) = ( 1.1000000 0.3271651 0.0000000 )
427 C tau( 427) = ( 1.1333333 0.3849002 0.0000000 )
428 C tau( 428) = ( 1.1666666 0.4426352 0.0000000 )
429 C tau( 429) = ( 1.2000000 0.5003703 0.0000000 )
430 C tau( 430) = ( 1.2333333 0.5581053 0.0000000 )
431 C tau( 431) = ( 1.2666667 0.6158403 0.0000000 )
432 C tau( 432) = ( 1.3000000 0.6735753 0.0000000 )
433 C tau( 433) = ( 1.3333334 0.7313103 0.0000000 )
434 C tau( 434) = ( 1.3666667 0.7890454 0.0000000 )
435 C tau( 435) = ( 1.4000000 0.8467804 0.0000000 )
436 C tau( 436) = ( 1.0000000 0.0384900 0.0000000 )
437 C tau( 437) = ( 1.0333333 0.0962250 0.0000000 )
438 C tau( 438) = ( 1.0666667 0.1539601 0.0000000 )
439 C tau( 439) = ( 1.1000000 0.2116951 0.0000000 )
440 C tau( 440) = ( 1.1333333 0.2694301 0.0000000 )
441 C tau( 441) = ( 1.1666667 0.3271652 0.0000000 )
442 C tau( 442) = ( 1.2000000 0.3849002 0.0000000 )
443 C tau( 443) = ( 1.2333333 0.4426352 0.0000000 )
444 C tau( 444) = ( 1.2666666 0.5003703 0.0000000 )
445 C tau( 445) = ( 1.3000000 0.5581053 0.0000000 )
446 C tau( 446) = ( 1.3333333 0.6158403 0.0000000 )
447 C tau( 447) = ( 1.3666667 0.6735753 0.0000000 )
448 C tau( 448) = ( 1.4000000 0.7313103 0.0000000 )
449 C tau( 449) = ( 1.4333334 0.7890454 0.0000000 )
450 C tau( 450) = ( 1.4666667 0.8467804 0.0000000 )
number of k points= 3 gaussian smearing, width (Ry)= 0.0070
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 1.3333333
k( 3) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.4444444
Dense grid: 13859581 G-vectors FFT dimensions: ( 360, 360, 270)
Estimated max dynamical RAM per process > 2.08 GB
Estimated total dynamical RAM > 250.05 GB
Initial potential from superposition of free atoms
starting charge 1799.97990, renormalised to 1800.00000
negative rho (up, down): 8.430E-03 0.000E+00
Starting wfcs are random
total cpu time spent up to now is 230.8 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.35
CG style diagonalization