[Pw_forum] Graphene Sheet with Antidots
swapnil chandratre
swapnil.chandratre at gmail.com
Fri Sep 30 06:38:41 CEST 2011
Hi,
This is the output i get, the file is not updated. I see the wavefunctions
file being updated but there is no update on the output while. Any
suggestions?
Program PWSCF v.4.3 starts on 29Sep2011 at 20: 2:15
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/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 24 processors
R & G space division: proc/pool = 24
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...
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
parallel, distributed-memory algorithm (size of sub-group: 3* 3
procs)
Stick Mesh
----------
nst = 8705, nstw = 2253, nsts = 8705
n.st n.stw n.sts n.g n.gw n.gs
min 362 93 362 39280 5165 39280
max 363 94 363 39289 5170 39289
8705 2253 8705 942815 124019 942815
bravais-lattice index = 0
lattice parameter (a_0) = 1.8897 a.u.
unit-cell volume = 42474.8966 (a.u.)^3
number of atoms/cell = 222
number of atomic types = 2
number of electrons = 834.00
number of Kohn-Sham states= 417
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.0500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
celldm(1)= 1.889726 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 a_0)
a(1) = ( 10.000000 0.000000 0.000000 )
a(2) = ( 0.000000 25.575500 0.000000 )
a(3) = ( 0.000000 0.000000 24.610000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.100000 0.000000 0.000000 )
b(2) = ( 0.000000 0.039100 0.000000 )
b(3) = ( 0.000000 0.000000 0.040634 )
PseudoPot. # 1 for C read from file C.pz-vbc.UPF
MD5 check sum: 8129035fc53e2fa5aad48791fe6e510b
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file H.pz-vbc.UPF
MD5 check sum: aa329623744ed3b79b6c0d10dade6a79
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
H 1.00 1.00000 H ( 1.00)
4 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 5.0000001 2.8417300 23.9947604 )
2 C tau( 2) = ( 5.0000001 3.5521601 22.7642604 )
3 C tau( 3) = ( 5.0000001 1.4208700 23.9947604 )
4 C tau( 4) = ( 5.0000001 2.8417300 21.5337604 )
5 C tau( 5) = ( 5.0000001 3.5521601 20.3032604 )
6 C tau( 6) = ( 5.0000001 0.7104400 22.7642604 )
7 C tau( 7) = ( 5.0000001 1.4208700 21.5337604 )
8 C tau( 8) = ( 5.0000001 2.8417300 19.0727503 )
9 C tau( 9) = ( 5.0000001 3.5521601 17.8422503 )
10 C tau( 10) = ( 5.0000001 0.7104400 20.3032604 )
11 C tau( 11) = ( 5.0000001 1.4208700 19.0727503 )
12 C tau( 12) = ( 5.0000001 2.8417300 16.6117503 )
13 C tau( 13) = ( 5.0000001 3.5521601 15.3812503 )
14 C tau( 14) = ( 5.0000001 0.7104400 17.8422503 )
15 C tau( 15) = ( 5.0000001 1.4208700 16.6117503 )
16 C tau( 16) = ( 5.0000001 2.8417300 14.1507502 )
17 C tau( 17) = ( 5.0000001 3.5521601 12.9202502 )
18 C tau( 18) = ( 5.0000001 0.7104400 15.3812503 )
19 C tau( 19) = ( 5.0000001 1.4208700 14.1507502 )
20 C tau( 20) = ( 5.0000001 2.8417300 11.6897502 )
21 C tau( 21) = ( 5.0000001 3.5521601 10.4592502 )
22 C tau( 22) = ( 5.0000001 0.7104400 12.9202502 )
23 C tau( 23) = ( 5.0000001 1.4208700 11.6897502 )
24 C tau( 24) = ( 5.0000001 2.8417300 9.2287482 )
25 C tau( 25) = ( 5.0000001 3.5521601 7.9982471 )
26 C tau( 26) = ( 5.0000001 0.7104400 10.4592502 )
27 C tau( 27) = ( 5.0000001 1.4208700 9.2287482 )
28 C tau( 28) = ( 5.0000001 2.8417300 6.7677461 )
29 C tau( 29) = ( 5.0000001 3.5521601 5.5372451 )
30 C tau( 30) = ( 5.0000001 0.7104400 7.9982471 )
31 C tau( 31) = ( 5.0000001 1.4208700 6.7677461 )
32 C tau( 32) = ( 5.0000001 2.8417300 4.3067441 )
33 C tau( 33) = ( 5.0000001 3.5521601 3.0762441 )
34 C tau( 34) = ( 5.0000001 0.7104400 5.5372451 )
35 C tau( 35) = ( 5.0000001 1.4208700 4.3067441 )
36 C tau( 36) = ( 5.0000001 2.8417300 1.8457430 )
37 C tau( 37) = ( 5.0000001 3.5521601 0.6152419 )
38 C tau( 38) = ( 5.0000001 0.7104400 3.0762441 )
39 C tau( 39) = ( 5.0000001 1.4208700 1.8457430 )
40 C tau( 40) = ( 5.0000001 0.7104400 0.6152419 )
41 C tau( 41) = ( 5.0000001 7.1043101 23.9947604 )
42 C tau( 42) = ( 5.0000001 7.8147401 22.7642604 )
43 C tau( 43) = ( 5.0000001 5.6834501 23.9947604 )
44 C tau( 44) = ( 5.0000001 7.1043101 21.5337604 )
45 C tau( 45) = ( 5.0000001 7.8147401 20.3032604 )
46 C tau( 46) = ( 5.0000001 4.9730201 22.7642604 )
47 C tau( 47) = ( 5.0000001 5.6834501 21.5337604 )
48 C tau( 48) = ( 5.0000001 7.1043101 19.0727503 )
49 C tau( 49) = ( 5.0000001 7.8147401 17.8422503 )
50 C tau( 50) = ( 5.0000001 4.9730201 20.3032604 )
51 C tau( 51) = ( 5.0000001 5.6834501 19.0727503 )
52 C tau( 52) = ( 5.0000001 7.1043101 16.6117503 )
53 C tau( 53) = ( 5.0000001 4.9730201 17.8422503 )
54 C tau( 54) = ( 5.0000001 5.6834501 16.6117503 )
55 C tau( 55) = ( 5.0000001 4.9730201 15.3812503 )
56 C tau( 56) = ( 5.0000001 5.6834501 14.1507502 )
57 C tau( 57) = ( 5.0000001 7.1043101 11.6897502 )
58 C tau( 58) = ( 5.0000001 7.8147401 10.4592502 )
59 C tau( 59) = ( 5.0000001 4.9730201 12.9202502 )
60 C tau( 60) = ( 5.0000001 5.6834501 11.6897502 )
61 C tau( 61) = ( 5.0000001 7.1043101 9.2287482 )
62 C tau( 62) = ( 5.0000001 7.8147401 7.9982471 )
63 C tau( 63) = ( 5.0000001 4.9730201 10.4592502 )
64 C tau( 64) = ( 5.0000001 5.6834501 9.2287482 )
65 C tau( 65) = ( 5.0000001 7.1043101 6.7677461 )
66 C tau( 66) = ( 5.0000001 7.8147401 5.5372451 )
67 C tau( 67) = ( 5.0000001 4.9730201 7.9982471 )
68 C tau( 68) = ( 5.0000001 5.6834501 6.7677461 )
69 C tau( 69) = ( 5.0000001 7.1043101 4.3067441 )
70 C tau( 70) = ( 5.0000001 7.8147401 3.0762441 )
71 C tau( 71) = ( 5.0000001 4.9730201 5.5372451 )
72 C tau( 72) = ( 5.0000001 5.6834501 4.3067441 )
73 C tau( 73) = ( 5.0000001 7.1043101 1.8457430 )
74 C tau( 74) = ( 5.0000001 7.8147401 0.6152419 )
75 C tau( 75) = ( 5.0000001 4.9730201 3.0762441 )
76 C tau( 76) = ( 5.0000001 5.6834501 1.8457430 )
77 C tau( 77) = ( 5.0000001 4.9730201 0.6152419 )
78 C tau( 78) = ( 5.0000001 11.3668902 23.9947604 )
79 C tau( 79) = ( 5.0000001 12.0773202 22.7642604 )
80 C tau( 80) = ( 5.0000001 9.9460302 23.9947604 )
81 C tau( 81) = ( 5.0000001 11.3668902 21.5337604 )
82 C tau( 82) = ( 5.0000001 12.0773202 20.3032604 )
83 C tau( 83) = ( 5.0000001 9.2356002 22.7642604 )
84 C tau( 84) = ( 5.0000001 9.9460302 21.5337604 )
85 C tau( 85) = ( 5.0000001 11.3668902 19.0727503 )
86 C tau( 86) = ( 5.0000001 12.0773202 17.8422503 )
87 C tau( 87) = ( 5.0000001 9.2356002 20.3032604 )
88 C tau( 88) = ( 5.0000001 9.9460302 19.0727503 )
89 C tau( 89) = ( 5.0000001 11.3668902 16.6117503 )
90 C tau( 90) = ( 5.0000001 9.2356002 17.8422503 )
91 C tau( 91) = ( 5.0000001 9.9460302 16.6117503 )
92 C tau( 92) = ( 5.0000001 9.2356002 7.9982471 )
93 C tau( 93) = ( 5.0000001 9.9460302 6.7677461 )
94 C tau( 94) = ( 5.0000001 11.3668902 4.3067441 )
95 C tau( 95) = ( 5.0000001 12.0773202 3.0762441 )
96 C tau( 96) = ( 5.0000001 9.2356002 5.5372451 )
97 C tau( 97) = ( 5.0000001 9.9460302 4.3067441 )
98 C tau( 98) = ( 5.0000001 11.3668902 1.8457430 )
99 C tau( 99) = ( 5.0000001 12.0773202 0.6152419 )
100 C tau(100) = ( 5.0000001 9.2356002 3.0762441 )
101 C tau(101) = ( 5.0000001 9.9460302 1.8457430 )
102 C tau(102) = ( 5.0000001 9.2356002 0.6152419 )
103 C tau(103) = ( 5.0000001 15.6294703 23.9947604 )
104 C tau(104) = ( 5.0000001 16.3399003 22.7642604 )
105 C tau(105) = ( 5.0000001 14.2086102 23.9947604 )
106 C tau(106) = ( 5.0000001 15.6294703 21.5337604 )
107 C tau(107) = ( 5.0000001 16.3399003 20.3032604 )
108 C tau(108) = ( 5.0000001 13.4981802 22.7642604 )
109 C tau(109) = ( 5.0000001 14.2086102 21.5337604 )
110 C tau(110) = ( 5.0000001 15.6294703 19.0727503 )
111 C tau(111) = ( 5.0000001 16.3399003 17.8422503 )
112 C tau(112) = ( 5.0000001 13.4981802 20.3032604 )
113 C tau(113) = ( 5.0000001 14.2086102 19.0727503 )
114 C tau(114) = ( 5.0000001 15.6294703 16.6117503 )
115 C tau(115) = ( 5.0000001 13.4981802 17.8422503 )
116 C tau(116) = ( 5.0000001 14.2086102 16.6117503 )
117 C tau(117) = ( 5.0000001 16.3399003 7.9982471 )
118 C tau(118) = ( 5.0000001 15.6294703 6.7677461 )
119 C tau(119) = ( 5.0000001 16.3399003 5.5372451 )
120 C tau(120) = ( 5.0000001 15.6294703 4.3067441 )
121 C tau(121) = ( 5.0000001 16.3399003 3.0762441 )
122 C tau(122) = ( 5.0000001 14.2086102 4.3067441 )
123 C tau(123) = ( 5.0000001 15.6294703 1.8457430 )
124 C tau(124) = ( 5.0000001 16.3399003 0.6152419 )
125 C tau(125) = ( 5.0000001 13.4981802 3.0762441 )
126 C tau(126) = ( 5.0000001 14.2086102 1.8457430 )
127 C tau(127) = ( 5.0000001 13.4981802 0.6152419 )
128 C tau(128) = ( 5.0000001 19.8920503 23.9947604 )
129 C tau(129) = ( 5.0000001 20.6024804 22.7642604 )
130 C tau(130) = ( 5.0000001 18.4711903 23.9947604 )
131 C tau(131) = ( 5.0000001 19.8920503 21.5337604 )
132 C tau(132) = ( 5.0000001 20.6024804 20.3032604 )
133 C tau(133) = ( 5.0000001 17.7607603 22.7642604 )
134 C tau(134) = ( 5.0000001 18.4711903 21.5337604 )
135 C tau(135) = ( 5.0000001 19.8920503 19.0727503 )
136 C tau(136) = ( 5.0000001 20.6024804 17.8422503 )
137 C tau(137) = ( 5.0000001 17.7607603 20.3032604 )
138 C tau(138) = ( 5.0000001 18.4711903 19.0727503 )
139 C tau(139) = ( 5.0000001 19.8920503 16.6117503 )
140 C tau(140) = ( 5.0000001 20.6024804 15.3812503 )
141 C tau(141) = ( 5.0000001 17.7607603 17.8422503 )
142 C tau(142) = ( 5.0000001 18.4711903 16.6117503 )
143 C tau(143) = ( 5.0000001 19.8920503 14.1507502 )
144 C tau(144) = ( 5.0000001 20.6024804 12.9202502 )
145 C tau(145) = ( 5.0000001 19.8920503 11.6897502 )
146 C tau(146) = ( 5.0000001 20.6024804 10.4592502 )
147 C tau(147) = ( 5.0000001 18.4711903 11.6897502 )
148 C tau(148) = ( 5.0000001 19.8920503 9.2287482 )
149 C tau(149) = ( 5.0000001 20.6024804 7.9982471 )
150 C tau(150) = ( 5.0000001 17.7607603 10.4592502 )
151 C tau(151) = ( 5.0000001 18.4711903 9.2287482 )
152 C tau(152) = ( 5.0000001 19.8920503 6.7677461 )
153 C tau(153) = ( 5.0000001 20.6024804 5.5372451 )
154 C tau(154) = ( 5.0000001 17.7607603 7.9982471 )
155 C tau(155) = ( 5.0000001 18.4711903 6.7677461 )
156 C tau(156) = ( 5.0000001 19.8920503 4.3067441 )
157 C tau(157) = ( 5.0000001 20.6024804 3.0762441 )
158 C tau(158) = ( 5.0000001 17.7607603 5.5372451 )
159 C tau(159) = ( 5.0000001 18.4711903 4.3067441 )
160 C tau(160) = ( 5.0000001 19.8920503 1.8457430 )
161 C tau(161) = ( 5.0000001 20.6024804 0.6152419 )
162 C tau(162) = ( 5.0000001 17.7607603 3.0762441 )
163 C tau(163) = ( 5.0000001 18.4711903 1.8457430 )
164 C tau(164) = ( 5.0000001 17.7607603 0.6152419 )
165 C tau(165) = ( 5.0000001 24.1546304 23.9947604 )
166 C tau(166) = ( 5.0000001 24.8650604 22.7642604 )
167 C tau(167) = ( 5.0000001 22.7337704 23.9947604 )
168 C tau(168) = ( 5.0000001 24.1546304 21.5337604 )
169 C tau(169) = ( 5.0000001 24.8650604 20.3032604 )
170 C tau(170) = ( 5.0000001 22.0233404 22.7642604 )
171 C tau(171) = ( 5.0000001 22.7337704 21.5337604 )
172 C tau(172) = ( 5.0000001 24.1546304 19.0727503 )
173 C tau(173) = ( 5.0000001 24.8650604 17.8422503 )
174 C tau(174) = ( 5.0000001 22.0233404 20.3032604 )
175 C tau(175) = ( 5.0000001 22.7337704 19.0727503 )
176 C tau(176) = ( 5.0000001 24.1546304 16.6117503 )
177 C tau(177) = ( 5.0000001 24.8650604 15.3812503 )
178 C tau(178) = ( 5.0000001 22.0233404 17.8422503 )
179 C tau(179) = ( 5.0000001 22.7337704 16.6117503 )
180 C tau(180) = ( 5.0000001 24.1546304 14.1507502 )
181 C tau(181) = ( 5.0000001 24.8650604 12.9202502 )
182 C tau(182) = ( 5.0000001 22.0233404 15.3812503 )
183 C tau(183) = ( 5.0000001 22.7337704 14.1507502 )
184 C tau(184) = ( 5.0000001 24.1546304 11.6897502 )
185 C tau(185) = ( 5.0000001 24.8650604 10.4592502 )
186 C tau(186) = ( 5.0000001 22.0233404 12.9202502 )
187 C tau(187) = ( 5.0000001 22.7337704 11.6897502 )
188 C tau(188) = ( 5.0000001 24.1546304 9.2287482 )
189 C tau(189) = ( 5.0000001 24.8650604 7.9982471 )
190 C tau(190) = ( 5.0000001 22.0233404 10.4592502 )
191 C tau(191) = ( 5.0000001 22.7337704 9.2287482 )
192 C tau(192) = ( 5.0000001 24.1546304 6.7677461 )
193 C tau(193) = ( 5.0000001 24.8650604 5.5372451 )
194 C tau(194) = ( 5.0000001 22.0233404 7.9982471 )
195 C tau(195) = ( 5.0000001 22.7337704 6.7677461 )
196 C tau(196) = ( 5.0000001 24.1546304 4.3067441 )
197 C tau(197) = ( 5.0000001 24.8650604 3.0762441 )
198 C tau(198) = ( 5.0000001 22.0233404 5.5372451 )
199 C tau(199) = ( 5.0000001 22.7337704 4.3067441 )
200 C tau(200) = ( 5.0000001 24.1546304 1.8457430 )
201 C tau(201) = ( 5.0000001 24.8650604 0.6152419 )
202 C tau(202) = ( 5.0000001 22.0233404 3.0762441 )
203 C tau(203) = ( 5.0000001 22.7337704 1.8457430 )
204 C tau(204) = ( 5.0000001 22.0233404 0.6152419 )
205 H tau(205) = ( 5.0000001 7.6548101 15.6582603 )
206 H tau(206) = ( 5.0000001 6.7844501 14.1507502 )
207 H tau(207) = ( 5.0000001 7.6548101 12.6432402 )
208 H tau(208) = ( 5.0000001 8.9157402 10.4592502 )
209 H tau(209) = ( 5.0000001 11.9173902 15.6582603 )
210 H tau(210) = ( 5.0000001 9.3955302 15.6582603 )
211 H tau(211) = ( 5.0000001 9.7861002 8.9517412 )
212 H tau(212) = ( 5.0000001 11.0470302 6.7677461 )
213 H tau(213) = ( 5.0000001 11.9173902 5.2602381 )
214 H tau(214) = ( 5.0000001 16.1799703 15.6582603 )
215 H tau(215) = ( 5.0000001 13.6581102 15.6582603 )
216 H tau(216) = ( 5.0000001 15.7894003 8.9517412 )
217 H tau(217) = ( 5.0000001 14.5284703 6.7677461 )
218 H tau(218) = ( 5.0000001 13.6581102 5.2602381 )
219 H tau(219) = ( 5.0000001 17.9206903 15.6582603 )
220 H tau(220) = ( 5.0000001 18.7910503 14.1507502 )
221 H tau(221) = ( 5.0000001 17.9206903 12.6432402 )
222 H tau(222) = ( 5.0000001 16.6597603 10.4592502 )
number of k points= 16
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
k( 2) = ( 0.0000000 0.0000000 0.0067723), wk = 0.1111111
k( 3) = ( 0.0000000 0.0000000 0.0135446), wk = 0.1111111
k( 4) = ( 0.0000000 0.0000000 -0.0203169), wk = 0.0555556
k( 5) = ( 0.0000000 0.0065167 0.0000000), wk = 0.1111111
k( 6) = ( 0.0000000 0.0065167 0.0067723), wk = 0.2222222
k( 7) = ( 0.0000000 0.0065167 0.0135446), wk = 0.2222222
k( 8) = ( 0.0000000 0.0065167 -0.0203169), wk = 0.1111111
k( 9) = ( 0.0000000 0.0130333 0.0000000), wk = 0.1111111
k( 10) = ( 0.0000000 0.0130333 0.0067723), wk = 0.2222222
k( 11) = ( 0.0000000 0.0130333 0.0135446), wk = 0.2222222
k( 12) = ( 0.0000000 0.0130333 -0.0203169), wk = 0.1111111
k( 13) = ( 0.0000000 -0.0195500 0.0000000), wk = 0.0555556
k( 14) = ( 0.0000000 -0.0195500 0.0067723), wk = 0.1111111
k( 15) = ( 0.0000000 -0.0195500 0.0135446), wk = 0.1111111
k( 16) = ( 0.0000000 -0.0195500 -0.0203169), wk = 0.0555556
G cutoff = 10.8547 ( 942815 G-vectors) FFT grid: ( 72,180,180)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 31.31 Mb ( 4920, 417)
NL pseudopotentials 15.31 Mb ( 4920, 204)
Each V/rho on FFT grid 1.58 Mb ( 103680)
Each G-vector array 0.30 Mb ( 39289)
G-vector shells 0.14 Mb ( 18612)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 125.22 Mb ( 4920,1668)
Each subspace H/S matrix 42.45 Mb ( 1668,1668)
Each <psi_i|beta_j> matrix 1.30 Mb ( 204, 417)
Arrays for rho mixing 12.66 Mb ( 103680, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.108545
starting charge 833.99370, renormalised to 834.00000
negative rho (up, down): 0.109E+00 0.000E+00
Starting wfc are 834 atomic wfcs
On Thu, Sep 29, 2011 at 6:20 PM, Masoud <masoudnahali at gmail.com> wrote:
> Dear Swapnil
>
> The charge density cutoff of C and H Norm-Conserving pseudo-potentials
> should be set to a lower value say 4 times greater than plane-wave cutoff.
> Then you can increase it to examine the convergence issue. I hope it helps.
>
>
>
>
> Best Wishes
>
> Masoud
>
>
>
> ----------------------------------------
> Masoud Nahali, Ph. D Student
> International School for Advanced Studies (SISSA)
> Sharif University of Technology
> P Save a Tree . . . Please don't print this e-mail unless you really need
> to.
>
>
>
> Swapnil wrote :
>>
>
>
>> Hi,
>>
>> I am sending the input file I am using for a graphene sheet with H
>> passivated antidots, the script is taking very long time to converge. The
>> simulations converge in 20 steps but it is taking terribly long. Can
>> anyone
>> comment on what changes can help bringing the time consumed down?
>>
>> &control
>> calculation = 'scf'
>> restart_mode = 'from_scratch'
>> pseudo_dir = '/work/s/sharma/schandratre/pseudo'
>> outdir = '/work/s/sharma/schandratre/triangular02strain'
>>
>> /
>> &system
>>
>> ibrav = 0
>>
>> celldm(1) = 1.8897261
>> nat=222
>> ntyp=2
>> ecutwfc=30.0
>> ecutrho = 300.0
>> ,
>> /
>> &electrons
>> conv_thr = 1.0d-6,
>> mixing_beta=0.05,
>> /
>>
>> ATOMIC_SPECIES
>> C 12.0000 C.pz-vbc.UPF
>> H 1.00000 H.pz-vbc.UPF
>>
>> ATOMIC_POSITIONS {angstrom}
>> C 5.000000e+00 2.841730e+00 2.447465e+01
>> C 5.000000e+00 3.552160e+00 2.321954e+01
>> C 5.000000e+00 1.420870e+00 2.447465e+01
>> C 5.000000e+00 2.841730e+00 2.196443e+01
>> C 5.000000e+00 3.552160e+00 2.070932e+01
>> C 5.000000e+00 7.104400e-01 2.321954e+01
>> C 5.000000e+00 1.420870e+00 2.196443e+01
>> C 5.000000e+00 2.841730e+00 1.945421e+01
>> C 5.000000e+00 3.552160e+00 1.819910e+01
>> C 5.000000e+00 7.104400e-01 2.070932e+01
>> C 5.000000e+00 1.420870e+00 1.945421e+01
>> C 5.000000e+00 2.841730e+00 1.694399e+01
>> C 5.000000e+00 3.552160e+00 1.568888e+01
>> C 5.000000e+00 7.104400e-01 1.819910e+01
>> C 5.000000e+00 1.420870e+00 1.694399e+01
>> C 5.000000e+00 2.841730e+00 1.443377e+01
>> C 5.000000e+00 3.552160e+00 1.317866e+01
>> C 5.000000e+00 7.104400e-01 1.568888e+01
>> C 5.000000e+00 1.420870e+00 1.443377e+01
>> C 5.000000e+00 2.841730e+00 1.192354e+01
>> C 5.000000e+00 3.552160e+00 1.066843e+01
>> C 5.000000e+00 7.104400e-01 1.317866e+01
>> C 5.000000e+00 1.420870e+00 1.192354e+01
>> C 5.000000e+00 2.841730e+00 9.413323e+00
>> C 5.000000e+00 3.552160e+00 8.158212e+00
>> C 5.000000e+00 7.104400e-01 1.066843e+01
>> C 5.000000e+00 1.420870e+00 9.413323e+00
>> C 5.000000e+00 2.841730e+00 6.903101e+00
>> C 5.000000e+00 3.552160e+00 5.647990e+00
>> C 5.000000e+00 7.104400e-01 8.158212e+00
>> C 5.000000e+00 1.420870e+00 6.903101e+00
>> C 5.000000e+00 2.841730e+00 4.392879e+00
>> C 5.000000e+00 3.552160e+00 3.137768e+00
>> C 5.000000e+00 7.104400e-01 5.647990e+00
>> C 5.000000e+00 1.420870e+00 4.392879e+00
>> C 5.000000e+00 2.841730e+00 1.882658e+00
>> C 5.000000e+00 3.552160e+00 6.275467e-01
>> C 5.000000e+00 7.104400e-01 3.137768e+00
>> C 5.000000e+00 1.420870e+00 1.882658e+00
>> C 5.000000e+00 7.104400e-01 6.275467e-01
>> C 5.000000e+00 7.104310e+00 2.447465e+01
>> C 5.000000e+00 7.814740e+00 2.321954e+01
>> C 5.000000e+00 5.683450e+00 2.447465e+01
>> C 5.000000e+00 7.104310e+00 2.196443e+01
>> C 5.000000e+00 7.814740e+00 2.070932e+01
>> C 5.000000e+00 4.973020e+00 2.321954e+01
>> C 5.000000e+00 5.683450e+00 2.196443e+01
>> C 5.000000e+00 7.104310e+00 1.945421e+01
>> C 5.000000e+00 7.814740e+00 1.819910e+01
>> C 5.000000e+00 4.973020e+00 2.070932e+01
>> C 5.000000e+00 5.683450e+00 1.945421e+01
>> C 5.000000e+00 7.104310e+00 1.694399e+01
>> C 5.000000e+00 4.973020e+00 1.819910e+01
>> C 5.000000e+00 5.683450e+00 1.694399e+01
>> C 5.000000e+00 4.973020e+00 1.568888e+01
>> C 5.000000e+00 5.683450e+00 1.443377e+01
>> C 5.000000e+00 7.104310e+00 1.192354e+01
>> C 5.000000e+00 7.814740e+00 1.066843e+01
>> C 5.000000e+00 4.973020e+00 1.317866e+01
>> C 5.000000e+00 5.683450e+00 1.192354e+01
>> C 5.000000e+00 7.104310e+00 9.413323e+00
>> C 5.000000e+00 7.814740e+00 8.158212e+00
>> C 5.000000e+00 4.973020e+00 1.066843e+01
>> C 5.000000e+00 5.683450e+00 9.413323e+00
>> C 5.000000e+00 7.104310e+00 6.903101e+00
>> C 5.000000e+00 7.814740e+00 5.647990e+00
>> C 5.000000e+00 4.973020e+00 8.158212e+00
>> C 5.000000e+00 5.683450e+00 6.903101e+00
>> C 5.000000e+00 7.104310e+00 4.392879e+00
>> C 5.000000e+00 7.814740e+00 3.137768e+00
>> C 5.000000e+00 4.973020e+00 5.647990e+00
>> C 5.000000e+00 5.683450e+00 4.392879e+00
>> C 5.000000e+00 7.104310e+00 1.882658e+00
>> C 5.000000e+00 7.814740e+00 6.275467e-01
>> C 5.000000e+00 4.973020e+00 3.137768e+00
>> C 5.000000e+00 5.683450e+00 1.882658e+00
>> C 5.000000e+00 4.973020e+00 6.275467e-01
>> C 5.000000e+00 1.136689e+01 2.447465e+01
>> C 5.000000e+00 1.207732e+01 2.321954e+01
>> C 5.000000e+00 9.946030e+00 2.447465e+01
>> C 5.000000e+00 1.136689e+01 2.196443e+01
>> C 5.000000e+00 1.207732e+01 2.070932e+01
>> C 5.000000e+00 9.235600e+00 2.321954e+01
>> C 5.000000e+00 9.946030e+00 2.196443e+01
>> C 5.000000e+00 1.136689e+01 1.945421e+01
>> C 5.000000e+00 1.207732e+01 1.819910e+01
>> C 5.000000e+00 9.235600e+00 2.070932e+01
>> C 5.000000e+00 9.946030e+00 1.945421e+01
>> C 5.000000e+00 1.136689e+01 1.694399e+01
>> C 5.000000e+00 9.235600e+00 1.819910e+01
>> C 5.000000e+00 9.946030e+00 1.694399e+01
>> C 5.000000e+00 9.235600e+00 8.158212e+00
>> C 5.000000e+00 9.946030e+00 6.903101e+00
>> C 5.000000e+00 1.136689e+01 4.392879e+00
>> C 5.000000e+00 1.207732e+01 3.137768e+00
>> C 5.000000e+00 9.235600e+00 5.647990e+00
>> C 5.000000e+00 9.946030e+00 4.392879e+00
>> C 5.000000e+00 1.136689e+01 1.882658e+00
>> C 5.000000e+00 1.207732e+01 6.275467e-01
>> C 5.000000e+00 9.235600e+00 3.137768e+00
>> C 5.000000e+00 9.946030e+00 1.882658e+00
>> C 5.000000e+00 9.235600e+00 6.275467e-01
>> C 5.000000e+00 1.562947e+01 2.447465e+01
>> C 5.000000e+00 1.633990e+01 2.321954e+01
>> C 5.000000e+00 1.420861e+01 2.447465e+01
>> C 5.000000e+00 1.562947e+01 2.196443e+01
>> C 5.000000e+00 1.633990e+01 2.070932e+01
>> C 5.000000e+00 1.349818e+01 2.321954e+01
>> C 5.000000e+00 1.420861e+01 2.196443e+01
>> C 5.000000e+00 1.562947e+01 1.945421e+01
>> C 5.000000e+00 1.633990e+01 1.819910e+01
>> C 5.000000e+00 1.349818e+01 2.070932e+01
>> C 5.000000e+00 1.420861e+01 1.945421e+01
>> C 5.000000e+00 1.562947e+01 1.694399e+01
>> C 5.000000e+00 1.349818e+01 1.819910e+01
>> C 5.000000e+00 1.420861e+01 1.694399e+01
>> C 5.000000e+00 1.633990e+01 8.158212e+00
>> C 5.000000e+00 1.562947e+01 6.903101e+00
>> C 5.000000e+00 1.633990e+01 5.647990e+00
>> C 5.000000e+00 1.562947e+01 4.392879e+00
>> C 5.000000e+00 1.633990e+01 3.137768e+00
>> C 5.000000e+00 1.420861e+01 4.392879e+00
>> C 5.000000e+00 1.562947e+01 1.882658e+00
>> C 5.000000e+00 1.633990e+01 6.275467e-01
>> C 5.000000e+00 1.349818e+01 3.137768e+00
>> C 5.000000e+00 1.420861e+01 1.882658e+00
>> C 5.000000e+00 1.349818e+01 6.275467e-01
>> C 5.000000e+00 1.989205e+01 2.447465e+01
>> C 5.000000e+00 2.060248e+01 2.321954e+01
>> C 5.000000e+00 1.847119e+01 2.447465e+01
>> C 5.000000e+00 1.989205e+01 2.196443e+01
>> C 5.000000e+00 2.060248e+01 2.070932e+01
>> C 5.000000e+00 1.776076e+01 2.321954e+01
>> C 5.000000e+00 1.847119e+01 2.196443e+01
>> C 5.000000e+00 1.989205e+01 1.945421e+01
>> C 5.000000e+00 2.060248e+01 1.819910e+01
>> C 5.000000e+00 1.776076e+01 2.070932e+01
>> C 5.000000e+00 1.847119e+01 1.945421e+01
>> C 5.000000e+00 1.989205e+01 1.694399e+01
>> C 5.000000e+00 2.060248e+01 1.568888e+01
>> C 5.000000e+00 1.776076e+01 1.819910e+01
>> C 5.000000e+00 1.847119e+01 1.694399e+01
>> C 5.000000e+00 1.989205e+01 1.443377e+01
>> C 5.000000e+00 2.060248e+01 1.317866e+01
>> C 5.000000e+00 1.989205e+01 1.192354e+01
>> C 5.000000e+00 2.060248e+01 1.066843e+01
>> C 5.000000e+00 1.847119e+01 1.192354e+01
>> C 5.000000e+00 1.989205e+01 9.413323e+00
>> C 5.000000e+00 2.060248e+01 8.158212e+00
>> C 5.000000e+00 1.776076e+01 1.066843e+01
>> C 5.000000e+00 1.847119e+01 9.413323e+00
>> C 5.000000e+00 1.989205e+01 6.903101e+00
>> C 5.000000e+00 2.060248e+01 5.647990e+00
>> C 5.000000e+00 1.776076e+01 8.158212e+00
>> C 5.000000e+00 1.847119e+01 6.903101e+00
>> C 5.000000e+00 1.989205e+01 4.392879e+00
>> C 5.000000e+00 2.060248e+01 3.137768e+00
>> C 5.000000e+00 1.776076e+01 5.647990e+00
>> C 5.000000e+00 1.847119e+01 4.392879e+00
>> C 5.000000e+00 1.989205e+01 1.882658e+00
>> C 5.000000e+00 2.060248e+01 6.275467e-01
>> C 5.000000e+00 1.776076e+01 3.137768e+00
>> C 5.000000e+00 1.847119e+01 1.882658e+00
>> C 5.000000e+00 1.776076e+01 6.275467e-01
>> C 5.000000e+00 2.415463e+01 2.447465e+01
>> C 5.000000e+00 2.486506e+01 2.321954e+01
>> C 5.000000e+00 2.273377e+01 2.447465e+01
>> C 5.000000e+00 2.415463e+01 2.196443e+01
>> C 5.000000e+00 2.486506e+01 2.070932e+01
>> C 5.000000e+00 2.202334e+01 2.321954e+01
>> C 5.000000e+00 2.273377e+01 2.196443e+01
>> C 5.000000e+00 2.415463e+01 1.945421e+01
>> C 5.000000e+00 2.486506e+01 1.819910e+01
>> C 5.000000e+00 2.202334e+01 2.070932e+01
>> C 5.000000e+00 2.273377e+01 1.945421e+01
>> C 5.000000e+00 2.415463e+01 1.694399e+01
>> C 5.000000e+00 2.486506e+01 1.568888e+01
>> C 5.000000e+00 2.202334e+01 1.819910e+01
>> C 5.000000e+00 2.273377e+01 1.694399e+01
>> C 5.000000e+00 2.415463e+01 1.443377e+01
>> C 5.000000e+00 2.486506e+01 1.317866e+01
>> C 5.000000e+00 2.202334e+01 1.568888e+01
>> C 5.000000e+00 2.273377e+01 1.443377e+01
>> C 5.000000e+00 2.415463e+01 1.192354e+01
>> C 5.000000e+00 2.486506e+01 1.066843e+01
>> C 5.000000e+00 2.202334e+01 1.317866e+01
>> C 5.000000e+00 2.273377e+01 1.192354e+01
>> C 5.000000e+00 2.415463e+01 9.413323e+00
>> C 5.000000e+00 2.486506e+01 8.158212e+00
>> C 5.000000e+00 2.202334e+01 1.066843e+01
>> C 5.000000e+00 2.273377e+01 9.413323e+00
>> C 5.000000e+00 2.415463e+01 6.903101e+00
>> C 5.000000e+00 2.486506e+01 5.647990e+00
>> C 5.000000e+00 2.202334e+01 8.158212e+00
>> C 5.000000e+00 2.273377e+01 6.903101e+00
>> C 5.000000e+00 2.415463e+01 4.392879e+00
>> C 5.000000e+00 2.486506e+01 3.137768e+00
>> C 5.000000e+00 2.202334e+01 5.647990e+00
>> C 5.000000e+00 2.273377e+01 4.392879e+00
>> C 5.000000e+00 2.415463e+01 1.882658e+00
>> C 5.000000e+00 2.486506e+01 6.275467e-01
>> C 5.000000e+00 2.202334e+01 3.137768e+00
>> C 5.000000e+00 2.273377e+01 1.882658e+00
>> C 5.000000e+00 2.202334e+01 6.275467e-01
>> H 5.000000e+00 7.654810e+00 1.597142e+01
>> H 5.000000e+00 6.784450e+00 1.443377e+01
>> H 5.000000e+00 7.654810e+00 1.289611e+01
>> H 5.000000e+00 8.915740e+00 1.066843e+01
>> H 5.000000e+00 1.191739e+01 1.597142e+01
>> H 5.000000e+00 9.395530e+00 1.597142e+01
>> H 5.000000e+00 9.786100e+00 9.130776e+00
>> H 5.000000e+00 1.104703e+01 6.903101e+00
>> H 5.000000e+00 1.191739e+01 5.365443e+00
>> H 5.000000e+00 1.617997e+01 1.597142e+01
>> H 5.000000e+00 1.365811e+01 1.597142e+01
>> H 5.000000e+00 1.578940e+01 9.130776e+00
>> H 5.000000e+00 1.452847e+01 6.903101e+00
>> H 5.000000e+00 1.365811e+01 5.365443e+00
>> H 5.000000e+00 1.792069e+01 1.597142e+01
>> H 5.000000e+00 1.879105e+01 1.443377e+01
>> H 5.000000e+00 1.792069e+01 1.289611e+01
>> H 5.000000e+00 1.665976e+01 1.066843e+01
>>
>> CELL_PARAMETERS
>> 10.000000 0.000000 0.0000000
>> 0.0000000 25.57550 0.0000000
>> 0.0000000 0.000000 25.102200
>>
>> K_POINTS {automatic}
>> 1 6 6 0 0 0
>>
>>
>> --
>> Regards,
>> Swapnil Chandratre
>> Graduate Student
>> Dept. of Mechanical Engineering,
>> University of Houston,
>> Houston, TX
>> (M)-713-294-9546
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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