<div dir="ltr"><div><div><div>Thank you so much Carlo Nervi and Eric. Please i am requesting you sent to me <br></div>the crystal structure from this input file i compare with the one i am getting.<br></div>Thank you so much.<br></div>Regards<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Apr 16, 2015 at 11:00 AM, Carlo Nervi <span dir="ltr"><<a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">By using the cif2qe.sh utilty you can converto cif to in file format.<div>However, your cif file contains a line "_atom_site_label" that should be changed to "_atom_site_type_symbol", otherwise you cif2qe.sh cannot recognize the atomic symbols (labels can be anything).</div><div>Hope this helps,</div><div><br></div><div>Carlo</div><div><br></div><div>Below you find my output:</div><div><br></div><div><div>! Generated by using cif2qe Version 1.2 - Date: Thu Apr 16 10:52:32 CEST 2015</div><div>! _symmetry_space_group_name_H-M = </div><div>! _symmetry_Int_Tables_number = </div><div>! _symmetry_cell_setting = </div><div>! a=8.0854 b=8.0854 c=8.0854 alpha=90 beta=90 gamma=90</div><div>! Found by cif2qe: lattice = cubic Space group = ibrav = 0</div><div>!</div><div>!</div><div>! Symmetry found:</div><div>! 1 x,y,z [x] [y] [z]</div><div>! 2 x,1/2+y,1/2+z [x] [1/2+y] [1/2+z]</div><div>! 3 1/2+x,y,1/2+z [1/2+x] [y] [1/2+z]</div><div>! 4 1/2+x,1/2+y,z [1/2+x] [1/2+y] [z]</div><div>! 5 3/4+z,1/2-x,1/4+y [3/4+z] [1/2-x] [1/4+y]</div><div>! 6 3/4+z,-x,3/4+y [3/4+z] [-x] [3/4+y]</div><div>! 7 1/4+z,1/2-x,3/4+y [1/4+z] [1/2-x] [3/4+y]</div><div>! 8 1/4+z,-x,1/4+y [1/4+z] [-x] [1/4+y]</div><div>! 9 3/4-y,1/2+z,1/4-x [3/4-y] [1/2+z] [1/4-x]</div><div>! 10 3/4-y,+z,3/4-x [3/4-y] [+z] [3/4-x]</div><div>! 11 1/4-y,1/2+z,3/4-x [1/4-y] [1/2+z] [3/4-x]</div><div>! 12 1/4-y,+z,1/4-x [1/4-y] [+z] [1/4-x]</div><div>! 13 3/4+x,1/2-y,1/4+z [3/4+x] [1/2-y] [1/4+z]</div><div>! 14 3/4+x,-y,3/4+z [3/4+x] [-y] [3/4+z]</div><div>! 15 1/4+x,1/2-y,3/4+z [1/4+x] [1/2-y] [3/4+z]</div><div>! 16 1/4+x,-y,1/4+z [1/4+x] [-y] [1/4+z]</div><div>! 17 3/4-z,1/2+x,1/4-y [3/4-z] [1/2+x] [1/4-y]</div><div>! 18 3/4-z,+x,3/4-y [3/4-z] [+x] [3/4-y]</div><div>! 19 1/4-z,1/2+x,3/4-y [1/4-z] [1/2+x] [3/4-y]</div><div>! 20 1/4-z,+x,1/4-y [1/4-z] [+x] [1/4-y]</div><div>! 21 3/4+y,1/2-z,1/4+x [3/4+y] [1/2-z] [1/4+x]</div><div>! 22 3/4+y,-z,3/4+x [3/4+y] [-z] [3/4+x]</div><div>! 23 1/4+y,1/2-z,3/4+x [1/4+y] [1/2-z] [3/4+x]</div><div>! 24 1/4+y,-z,1/4+x [1/4+y] [-z] [1/4+x]</div><div>! 25 3/4-x,1/2+y,1/4-z [3/4-x] [1/2+y] [1/4-z]</div><div>! 26 3/4-x,+y,3/4-z [3/4-x] [+y] [3/4-z]</div><div>! 27 1/4-x,1/2+y,3/4-z [1/4-x] [1/2+y] [3/4-z]</div><div>! 28 1/4-x,+y,1/4-z [1/4-x] [+y] [1/4-z]</div><div>! 29 1/2+x,3/4-z,1/4-y [1/2+x] [3/4-z] [1/4-y]</div><div>! 30 1/2+x,1/4-z,3/4-y [1/2+x] [1/4-z] [3/4-y]</div><div>! 31 +x,3/4-z,3/4-y [+x] [3/4-z] [3/4-y]</div><div>! 32 +x,1/4-z,1/4-y [+x] [1/4-z] [1/4-y]</div><div>! 33 1/2-z,3/4+y,1/4+x [1/2-z] [3/4+y] [1/4+x]</div><div>! 34 1/2-z,1/4+y,3/4+x [1/2-z] [1/4+y] [3/4+x]</div><div>! 35 -z,3/4+y,3/4+x [-z] [3/4+y] [3/4+x]</div><div>! 36 -z,1/4+y,1/4+x [-z] [1/4+y] [1/4+x]</div><div>! 37 1/2+y,3/4-x,1/4-z [1/2+y] [3/4-x] [1/4-z]</div><div>! 38 1/2+y,1/4-x,3/4-z [1/2+y] [1/4-x] [3/4-z]</div><div>! 39 +y,3/4-x,3/4-z [+y] [3/4-x] [3/4-z]</div><div>! 40 +y,1/4-x,1/4-z [+y] [1/4-x] [1/4-z]</div><div>! 41 1/2-x,3/4+z,1/4+y [1/2-x] [3/4+z] [1/4+y]</div><div>! 42 1/2-x,1/4+z,3/4+y [1/2-x] [1/4+z] [3/4+y]</div><div>! 43 -x,3/4+z,3/4+y [-x] [3/4+z] [3/4+y]</div><div>! 44 -x,1/4+z,1/4+y [-x] [1/4+z] [1/4+y]</div><div>! 45 1/2+z,3/4-y,1/4-x [1/2+z] [3/4-y] [1/4-x]</div><div>! 46 1/2+z,1/4-y,3/4-x [1/2+z] [1/4-y] [3/4-x]</div><div>! 47 +z,3/4-y,3/4-x [+z] [3/4-y] [3/4-x]</div><div>! 48 +z,1/4-y,1/4-x [+z] [1/4-y] [1/4-x]</div><div>! 49 1/2-y,3/4+x,1/4+z [1/2-y] [3/4+x] [1/4+z]</div><div>! 50 1/2-y,1/4+x,3/4+z [1/2-y] [1/4+x] [3/4+z]</div><div>! 51 -y,3/4+x,3/4+z [-y] [3/4+x] [3/4+z]</div><div>! 52 -y,1/4+x,1/4+z [-y] [1/4+x] [1/4+z]</div><div>! 53 x,1/2+z,1/2+y [x] [1/2+z] [1/2+y]</div><div>! 54 x,+z,+y [x] [+z] [+y]</div><div>! 55 1/2+x,1/2+z,+y [1/2+x] [1/2+z] [+y]</div><div>! 56 1/2+x,+z,1/2+y [1/2+x] [+z] [1/2+y]</div><div>! 57 -z,1/2-y,1/2-x [-z] [1/2-y] [1/2-x]</div><div>! 58 -z,-y,-x [-z] [-y] [-x]</div><div>! 59 1/2-z,1/2-y,-x [1/2-z] [1/2-y] [-x]</div><div>! 60 1/2-z,-y,1/2-x [1/2-z] [-y] [1/2-x]</div><div>! 61 y,1/2+x,1/2+z [y] [1/2+x] [1/2+z]</div><div>! 62 y,+x,+z [y] [+x] [+z]</div><div>! 63 1/2+y,1/2+x,+z [1/2+y] [1/2+x] [+z]</div><div>! 64 1/2+y,+x,1/2+z [1/2+y] [+x] [1/2+z]</div><div>! 65 -x,1/2-z,1/2-y [-x] [1/2-z] [1/2-y]</div><div>! 66 -x,-z,-y [-x] [-z] [-y]</div><div>! 67 1/2-x,1/2-z,-y [1/2-x] [1/2-z] [-y]</div><div>! 68 1/2-x,-z,1/2-y [1/2-x] [-z] [1/2-y]</div><div>! 69 z,1/2+y,1/2+x [z] [1/2+y] [1/2+x]</div><div>! 70 z,+y,+x [z] [+y] [+x]</div><div>! 71 1/2+z,1/2+y,+x [1/2+z] [1/2+y] [+x]</div><div>! 72 1/2+z,+y,1/2+x [1/2+z] [+y] [1/2+x]</div><div>! 73 -y,1/2-x,1/2-z [-y] [1/2-x] [1/2-z]</div><div>! 74 -y,-x,-z [-y] [-x] [-z]</div><div>! 75 1/2-y,1/2-x,-z [1/2-y] [1/2-x] [-z]</div><div>! 76 1/2-y,-x,1/2-z [1/2-y] [-x] [1/2-z]</div><div>! 77 3/4+z,1/4+x,1/2-y [3/4+z] [1/4+x] [1/2-y]</div><div>! 78 3/4+z,3/4+x,-y [3/4+z] [3/4+x] [-y]</div><div>! 79 1/4+z,1/4+x,-y [1/4+z] [1/4+x] [-y]</div><div>! 80 1/4+z,3/4+x,1/2-y [1/4+z] [3/4+x] [1/2-y]</div><div>! 81 3/4-y,1/4-z,1/2+x [3/4-y] [1/4-z] [1/2+x]</div><div>! 82 3/4-y,3/4-z,+x [3/4-y] [3/4-z] [+x]</div><div>! 83 1/4-y,1/4-z,+x [1/4-y] [1/4-z] [+x]</div><div>! 84 1/4-y,3/4-z,1/2+x [1/4-y] [3/4-z] [1/2+x]</div><div>! 85 3/4+x,1/4+y,1/2-z [3/4+x] [1/4+y] [1/2-z]</div><div>! 86 3/4+x,3/4+y,-z [3/4+x] [3/4+y] [-z]</div><div>! 87 1/4+x,1/4+y,-z [1/4+x] [1/4+y] [-z]</div><div>! 88 1/4+x,3/4+y,1/2-z [1/4+x] [3/4+y] [1/2-z]</div><div>! 89 3/4-z,1/4-x,1/2+y [3/4-z] [1/4-x] [1/2+y]</div><div>! 90 3/4-z,3/4-x,+y [3/4-z] [3/4-x] [+y]</div><div>! 91 1/4-z,1/4-x,+y [1/4-z] [1/4-x] [+y]</div><div>! 92 1/4-z,3/4-x,1/2+y [1/4-z] [3/4-x] [1/2+y]</div><div>! 93 3/4+y,1/4+z,1/2-x [3/4+y] [1/4+z] [1/2-x]</div><div>! 94 3/4+y,3/4+z,-x [3/4+y] [3/4+z] [-x]</div><div>! 95 1/4+y,1/4+z,-x [1/4+y] [1/4+z] [-x]</div><div>! 96 1/4+y,3/4+z,1/2-x [1/4+y] [3/4+z] [1/2-x]</div><div>! 97 3/4-x,1/4-y,1/2+z [3/4-x] [1/4-y] [1/2+z]</div><div>! 98 3/4-x,3/4-y,+z [3/4-x] [3/4-y] [+z]</div><div>! 99 1/4-x,1/4-y,+z [1/4-x] [1/4-y] [+z]</div><div>! 100 1/4-x,3/4-y,1/2+z [1/4-x] [3/4-y] [1/2+z]</div><div>! 101 -z,3/4+x,3/4+y [-z] [3/4+x] [3/4+y]</div><div>! 102 -z,1/4+x,1/4+y [-z] [1/4+x] [1/4+y]</div><div>! 103 1/2-z,3/4+x,1/4+y [1/2-z] [3/4+x] [1/4+y]</div><div>! 104 1/2-z,1/4+x,3/4+y [1/2-z] [1/4+x] [3/4+y]</div><div>! 105 y,3/4-z,3/4-x [y] [3/4-z] [3/4-x]</div><div>! 106 y,1/4-z,1/4-x [y] [1/4-z] [1/4-x]</div><div>! 107 1/2+y,3/4-z,1/4-x [1/2+y] [3/4-z] [1/4-x]</div><div>! 108 1/2+y,1/4-z,3/4-x [1/2+y] [1/4-z] [3/4-x]</div><div>! 109 -x,3/4+y,3/4+z [-x] [3/4+y] [3/4+z]</div><div>! 110 -x,1/4+y,1/4+z [-x] [1/4+y] [1/4+z]</div><div>! 111 1/2-x,3/4+y,1/4+z [1/2-x] [3/4+y] [1/4+z]</div><div>! 112 1/2-x,1/4+y,3/4+z [1/2-x] [1/4+y] [3/4+z]</div><div>! 113 z,3/4-x,3/4-y [z] [3/4-x] [3/4-y]</div><div>! 114 z,1/4-x,1/4-y [z] [1/4-x] [1/4-y]</div><div>! 115 1/2+z,3/4-x,1/4-y [1/2+z] [3/4-x] [1/4-y]</div><div>! 116 1/2+z,1/4-x,3/4-y [1/2+z] [1/4-x] [3/4-y]</div><div>! 117 -y,3/4+z,3/4+x [-y] [3/4+z] [3/4+x]</div><div>! 118 -y,1/4+z,1/4+x [-y] [1/4+z] [1/4+x]</div><div>! 119 1/2-y,3/4+z,1/4+x [1/2-y] [3/4+z] [1/4+x]</div><div>! 120 1/2-y,1/4+z,3/4+x [1/2-y] [1/4+z] [3/4+x]</div><div>! 121 x,3/4-y,3/4-z [x] [3/4-y] [3/4-z]</div><div>! 122 x,1/4-y,1/4-z [x] [1/4-y] [1/4-z]</div><div>! 123 1/2+x,3/4-y,1/4-z [1/2+x] [3/4-y] [1/4-z]</div><div>! 124 1/2+x,1/4-y,3/4-z [1/2+x] [1/4-y] [3/4-z]</div><div>! 125 1/4-x,1/2+z,3/4-y [1/4-x] [1/2+z] [3/4-y]</div><div>! 126 1/4-x,+z,1/4-y [1/4-x] [+z] [1/4-y]</div><div>! 127 3/4-x,1/2+z,1/4-y [3/4-x] [1/2+z] [1/4-y]</div><div>! 128 3/4-x,+z,3/4-y [3/4-x] [+z] [3/4-y]</div><div>! 129 1/4+z,1/2-y,3/4+x [1/4+z] [1/2-y] [3/4+x]</div><div>! 130 1/4+z,-y,1/4+x [1/4+z] [-y] [1/4+x]</div><div>! 131 3/4+z,1/2-y,1/4+x [3/4+z] [1/2-y] [1/4+x]</div><div>! 132 3/4+z,-y,3/4+x [3/4+z] [-y] [3/4+x]</div><div>! 133 1/4-y,1/2+x,3/4-z [1/4-y] [1/2+x] [3/4-z]</div><div>! 134 1/4-y,+x,1/4-z [1/4-y] [+x] [1/4-z]</div><div>! 135 3/4-y,1/2+x,1/4-z [3/4-y] [1/2+x] [1/4-z]</div><div>! 136 3/4-y,+x,3/4-z [3/4-y] [+x] [3/4-z]</div><div>! 137 1/4+x,1/2-z,3/4+y [1/4+x] [1/2-z] [3/4+y]</div><div>! 138 1/4+x,-z,1/4+y [1/4+x] [-z] [1/4+y]</div><div>! 139 3/4+x,1/2-z,1/4+y [3/4+x] [1/2-z] [1/4+y]</div><div>! 140 3/4+x,-z,3/4+y [3/4+x] [-z] [3/4+y]</div><div>! 141 1/4-z,1/2+y,3/4-x [1/4-z] [1/2+y] [3/4-x]</div><div>! 142 1/4-z,+y,1/4-x [1/4-z] [+y] [1/4-x]</div><div>! 143 3/4-z,1/2+y,1/4-x [3/4-z] [1/2+y] [1/4-x]</div><div>! 144 3/4-z,+y,3/4-x [3/4-z] [+y] [3/4-x]</div><div>! 145 1/4+y,1/2-x,3/4+z [1/4+y] [1/2-x] [3/4+z]</div><div>! 146 1/4+y,-x,1/4+z [1/4+y] [-x] [1/4+z]</div><div>! 147 3/4+y,1/2-x,1/4+z [3/4+y] [1/2-x] [1/4+z]</div><div>! 148 3/4+y,-x,3/4+z [3/4+y] [-x] [3/4+z]</div><div>! 149 3/4-x,3/4-z,y [3/4-x] [3/4-z] [y]</div><div>! 150 3/4-x,1/4-z,1/2+y [3/4-x] [1/4-z] [1/2+y]</div><div>! 151 1/4-x,3/4-z,1/2+y [1/4-x] [3/4-z] [1/2+y]</div><div>! 152 1/4-x,1/4-z,y [1/4-x] [1/4-z] [y]</div><div>! 153 3/4+z,3/4+y,-x [3/4+z] [3/4+y] [-x]</div><div>! 154 3/4+z,1/4+y,1/2-x [3/4+z] [1/4+y] [1/2-x]</div><div>! 155 1/4+z,3/4+y,1/2-x [1/4+z] [3/4+y] [1/2-x]</div><div>! 156 1/4+z,1/4+y,-x [1/4+z] [1/4+y] [-x]</div><div>! 157 3/4-y,3/4-x,z [3/4-y] [3/4-x] [z]</div><div>! 158 3/4-y,1/4-x,1/2+z [3/4-y] [1/4-x] [1/2+z]</div><div>! 159 1/4-y,3/4-x,1/2+z [1/4-y] [3/4-x] [1/2+z]</div><div>! 160 1/4-y,1/4-x,z [1/4-y] [1/4-x] [z]</div><div>! 161 3/4+x,3/4+z,-y [3/4+x] [3/4+z] [-y]</div><div>! 162 3/4+x,1/4+z,1/2-y [3/4+x] [1/4+z] [1/2-y]</div><div>! 163 1/4+x,3/4+z,1/2-y [1/4+x] [3/4+z] [1/2-y]</div><div>! 164 1/4+x,1/4+z,-y [1/4+x] [1/4+z] [-y]</div><div>! 165 3/4-z,3/4-y,x [3/4-z] [3/4-y] [x]</div><div>! 166 3/4-z,1/4-y,1/2+x [3/4-z] [1/4-y] [1/2+x]</div><div>! 167 1/4-z,3/4-y,1/2+x [1/4-z] [3/4-y] [1/2+x]</div><div>! 168 1/4-z,1/4-y,x [1/4-z] [1/4-y] [x]</div><div>! 169 3/4+y,3/4+x,-z [3/4+y] [3/4+x] [-z]</div><div>! 170 3/4+y,1/4+x,1/2-z [3/4+y] [1/4+x] [1/2-z]</div><div>! 171 1/4+y,3/4+x,1/2-z [1/4+y] [3/4+x] [1/2-z]</div><div>! 172 1/4+y,1/4+x,-z [1/4+y] [1/4+x] [-z]</div><div>! 173 -z,-x,-y [-z] [-x] [-y]</div><div>! 174 -z,1/2-x,1/2-y [-z] [1/2-x] [1/2-y]</div><div>! 175 1/2-z,-x,1/2-y [1/2-z] [-x] [1/2-y]</div><div>! 176 1/2-z,1/2-x,-y [1/2-z] [1/2-x] [-y]</div><div>! 177 y,z,x [y] [z] [x]</div><div>! 178 y,1/2+z,1/2+x [y] [1/2+z] [1/2+x]</div><div>! 179 1/2+y,z,1/2+x [1/2+y] [z] [1/2+x]</div><div>! 180 1/2+y,1/2+z,x [1/2+y] [1/2+z] [x]</div><div>! 181 -x,-y,-z [-x] [-y] [-z]</div><div>! 182 -x,1/2-y,1/2-z [-x] [1/2-y] [1/2-z]</div><div>! 183 1/2-x,-y,1/2-z [1/2-x] [-y] [1/2-z]</div><div>! 184 1/2-x,1/2-y,-z [1/2-x] [1/2-y] [-z]</div><div>! 185 z,x,y [z] [x] [y]</div><div>! 186 z,1/2+x,1/2+y [z] [1/2+x] [1/2+y]</div><div>! 187 1/2+z,x,1/2+y [1/2+z] [x] [1/2+y]</div><div>! 188 1/2+z,1/2+x,y [1/2+z] [1/2+x] [y]</div><div>! 189 -y,-z,-x [-y] [-z] [-x]</div><div>! 190 -y,1/2-z,1/2-x [-y] [1/2-z] [1/2-x]</div><div>! 191 1/2-y,-z,1/2-x [1/2-y] [-z] [1/2-x]</div><div>! 192 1/2-y,1/2-z,-x [1/2-y] [1/2-z] [-x]</div><div>&CONTROL</div><div> title = 'win3'</div><div> calculation = 'relax'</div><div> restart_mode = 'from_scratch'</div><div> outdir = './1'</div><div> pseudo_dir = '../PP/atompaw'</div><div> prefix = 'win3'</div><div> disk_io = 'none'</div><div> verbosity = 'default'</div><div> etot_conv_thr = 0.0001</div><div> forc_conv_thr = 0.001</div><div> nstep = 400</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> /</div><div> &SYSTEM</div><div> ibrav = 0</div><div> nat = 56</div><div> ntyp = 3</div><div> ecutwfc = 60</div><div> ecutrho = 480</div><div> /<br></div><div> &ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1.0D-7</div><div> diago_thr_init = 1e-4</div><div> startingpot = 'atomic'</div><div> startingwfc = 'atomic'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.5</div><div> mixing_ndim = 8</div><div> diagonalization = 'david'</div><div> /</div><div>&IONS</div><div> ion_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> Zn 65.3900000000 Zn.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div> Al 26.9815000000 Al.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div> O 15.9994000000 O.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div>Zn 0.12500000000000 0.12500000000000 0.12500000000000</div><div>Zn 0.12500000000000 0.62500000000000 0.62500000000000</div><div>Zn 0.62500000000000 0.12500000000000 0.62500000000000</div><div>Zn 0.62500000000000 0.62500000000000 0.12500000000000</div><div>Zn 0.87500000000000 0.37500000000000 0.37500000000000</div><div>Zn 0.87500000000000 0.87500000000000 0.87500000000000</div><div>Zn 0.37500000000000 0.37500000000000 0.87500000000000</div><div>Zn 0.37500000000000 0.87500000000000 0.37500000000000</div><div>Al 0.50000000000000 0.50000000000000 0.50000000000000</div><div>Al 0.50000000000000 0.00000000000000 0.00000000000000</div><div>Al 0.00000000000000 0.50000000000000 0.00000000000000</div><div>Al 0.00000000000000 0.00000000000000 0.50000000000000</div><div>Al 0.25000000000000 0.00000000000000 0.75000000000000</div><div>Al 0.25000000000000 0.50000000000000 0.25000000000000</div><div>Al 0.75000000000000 0.00000000000000 0.25000000000000</div><div>Al 0.75000000000000 0.50000000000000 0.75000000000000</div><div>Al 0.00000000000000 0.25000000000000 0.75000000000000</div><div>Al 0.00000000000000 0.75000000000000 0.25000000000000</div><div>Al 0.50000000000000 0.25000000000000 0.25000000000000</div><div>Al 0.50000000000000 0.75000000000000 0.75000000000000</div><div>Al 0.25000000000000 0.75000000000000 0.00000000000000</div><div>Al 0.25000000000000 0.25000000000000 0.50000000000000</div><div>Al 0.75000000000000 0.75000000000000 0.50000000000000</div><div>Al 0.75000000000000 0.25000000000000 0.00000000000000</div><div> O 0.26440000000000 0.26440000000000 0.26440000000000</div><div> O 0.26440000000000 0.76440000000000 0.76440000000000</div><div> O 0.76440000000000 0.26440000000000 0.76440000000000</div><div> O 0.76440000000000 0.76440000000000 0.26440000000000</div><div> O 0.01440000000000 0.23560000000000 0.51440000000000</div><div> O 0.01440000000000 0.73560000000000 0.01440000000000</div><div> O 0.51440000000000 0.23560000000000 0.01440000000000</div><div> O 0.51440000000000 0.73560000000000 0.51440000000000</div><div> O 0.48560000000000 0.76440000000000 0.98560000000000</div><div> O 0.48560000000000 0.26440000000000 0.48560000000000</div><div> O 0.98560000000000 0.76440000000000 0.48560000000000</div><div> O 0.98560000000000 0.26440000000000 0.98560000000000</div><div> O 0.76440000000000 0.48560000000000 0.98560000000000</div><div> O 0.76440000000000 0.98560000000000 0.48560000000000</div><div> O 0.26440000000000 0.48560000000000 0.48560000000000</div><div> O 0.26440000000000 0.98560000000000 0.98560000000000</div><div> O 0.23560000000000 0.01440000000000 0.51440000000000</div><div> O 0.23560000000000 0.51440000000000 0.01440000000000</div><div> O 0.73560000000000 0.01440000000000 0.01440000000000</div><div> O 0.73560000000000 0.51440000000000 0.51440000000000</div><div> O 0.73560000000000 0.23560000000000 0.23560000000000</div><div> O 0.73560000000000 0.73560000000000 0.73560000000000</div><div> O 0.23560000000000 0.23560000000000 0.73560000000000</div><div> O 0.23560000000000 0.73560000000000 0.23560000000000</div><div> O 0.01440000000000 0.51440000000000 0.23560000000000</div><div> O 0.01440000000000 0.01440000000000 0.73560000000000</div><div> O 0.51440000000000 0.51440000000000 0.73560000000000</div><div> O 0.51440000000000 0.01440000000000 0.23560000000000</div><div> O 0.48560000000000 0.98560000000000 0.76440000000000</div><div> O 0.48560000000000 0.48560000000000 0.26440000000000</div><div> O 0.98560000000000 0.98560000000000 0.26440000000000</div><div> O 0.98560000000000 0.48560000000000 0.76440000000000</div><div><br></div><div>K_POINTS automatic</div><div>2 2 2 0 0 0</div><div><br></div><div>CELL_PARAMETERS</div><div> 15.27919160755835 0.00000000000000 0.00000000000000</div><div> 0.00000000000000 15.27919160755835 0.00000000000000</div><div> 0.00000000000000 0.00000000000000 15.27919160755835</div><div><br></div><div><br></div></div><div><br></div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">2015-04-16 9:50 GMT+02:00 Éric Germaneau <span dir="ltr"><<a href="mailto:germaneau@sjtu.edu.cn" target="_blank">germaneau@sjtu.edu.cn</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#CCCCFF" text="#333399">
Here are the structures in fractional coordinates using P1 symmetry.<br>
That may helps.<div><div><br>
<br>
<div>On 04/16/2015 03:10 PM, Winfred Mulwa
wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div>
<div dir="ltr">
<div>
<div>
<div>Dear all,<br>
</div>
Please somebody help, how do i convert the attached cif file<br>
</div>
to pwi. <br>
</div>
Regards<br>
<div>
<div>
<div>
<div>
<div>
<div dir="ltr">
<div>Mulwa Winfred.<br>
D Phil Student, Computational Material Science
Group,<br>
University of the Free State - QwaQwa,<br>
</div>
South Africa.<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
</div></div><pre>_______________________________________________
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</font></span></blockquote><span><font color="#888888">
<br>
<div>-- <br>
<font color="#333399">
Éric Germaneau (艾海克), Specialist<br>
Center for High Performance Computing<br>
Shanghai Jiao Tong University<br>
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240
China<br>
<a href="mailto:M:germaneau@sjtu.edu.cn" target="_blank">M:germaneau@sjtu.edu.cn</a> P:<a href="tel:%2B86-136-4161-6480" value="+8613641616480" target="_blank">+86-136-4161-6480</a>
W:<a href="http://hpc.sjtu.edu.cn" target="_blank">http://hpc.sjtu.edu.cn</a>
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Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: <a href="tel:%2B39%200116707855" value="+390116707855" target="_blank">+39 0116707855</a> - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</div>
<br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div>Mulwa Winfred.<br>D Phil Student, Computational Material Science Group,<br>University of the Free State - QwaQwa,<br></div>South Africa.<br></div></div>
</div>