<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>! Â  _symmetry_space_group_name_H-M = </div><div>! Â  _symmetry_Int_Tables_number = </div><div>! Â  _symmetry_cell_setting = </div><div>! a=8.0854 Â b=8.0854 Â c=8.0854 Â alpha=90 Â beta=90 Â gamma=90</div><div>! Found by cif2qe: lattice = cubic Â  Â Space group = Â  Â ibrav = 0</div><div>!</div><div>!</div><div>! Symmetry found:</div><div>! Â  1 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â x,y,z Â  Â [x] Â [y] Â [z]</div><div>! Â  2 Â  Â  Â  Â  Â  Â  Â  Â  Â x,1/2+y,1/2+z Â  Â [x] Â [1/2+y] Â [1/2+z]</div><div>! Â  3 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/2+x,y,1/2+z Â  Â [1/2+x] Â [y] Â [1/2+z]</div><div>! Â  4 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/2+x,1/2+y,z Â  Â [1/2+x] Â [1/2+y] Â [z]</div><div>! Â  5 Â  Â  Â  Â  Â  Â  Â 3/4+z,1/2-x,1/4+y Â  Â [3/4+z] Â [1/2-x] Â [1/4+y]</div><div>! Â  6 Â  Â  Â  Â  Â  Â  Â  Â  3/4+z,-x,3/4+y Â  Â [3/4+z] Â [-x] Â [3/4+y]</div><div>! Â  7 Â  Â  Â  Â  Â  Â  Â 1/4+z,1/2-x,3/4+y Â  Â [1/4+z] Â [1/2-x] Â [3/4+y]</div><div>! Â  8 Â  Â  Â  Â  Â  Â  Â  Â  1/4+z,-x,1/4+y Â  Â [1/4+z] Â [-x] Â [1/4+y]</div><div>! Â  9 Â  Â  Â  Â  Â  Â  Â 3/4-y,1/2+z,1/4-x Â  Â [3/4-y] Â [1/2+z] Â [1/4-x]</div><div>! Â 10 Â  Â  Â  Â  Â  Â  Â  Â  3/4-y,+z,3/4-x Â  Â [3/4-y] Â [+z] Â [3/4-x]</div><div>! Â 11 Â  Â  Â  Â  Â  Â  Â 1/4-y,1/2+z,3/4-x Â  Â [1/4-y] Â [1/2+z] Â [3/4-x]</div><div>! Â 12 Â  Â  Â  Â  Â  Â  Â  Â  1/4-y,+z,1/4-x Â  Â [1/4-y] Â [+z] Â [1/4-x]</div><div>! Â 13 Â  Â  Â  Â  Â  Â  Â 3/4+x,1/2-y,1/4+z Â  Â [3/4+x] Â [1/2-y] Â [1/4+z]</div><div>! Â 14 Â  Â  Â  Â  Â  Â  Â  Â  3/4+x,-y,3/4+z Â  Â [3/4+x] Â [-y] Â [3/4+z]</div><div>! Â 15 Â  Â  Â  Â  Â  Â  Â 1/4+x,1/2-y,3/4+z Â  Â [1/4+x] Â [1/2-y] Â [3/4+z]</div><div>! Â 16 Â  Â  Â  Â  Â  Â  Â  Â  1/4+x,-y,1/4+z Â  Â [1/4+x] Â [-y] Â [1/4+z]</div><div>! Â 17 Â  Â  Â  Â  Â  Â  Â 3/4-z,1/2+x,1/4-y Â  Â [3/4-z] Â [1/2+x] Â [1/4-y]</div><div>! Â 18 Â  Â  Â  Â  Â  Â  Â  Â  3/4-z,+x,3/4-y Â  Â [3/4-z] Â [+x] Â [3/4-y]</div><div>! Â 19 Â  Â  Â  Â  Â  Â  Â 1/4-z,1/2+x,3/4-y Â  Â [1/4-z] Â [1/2+x] Â [3/4-y]</div><div>! Â 20 Â  Â  Â  Â  Â  Â  Â  Â  1/4-z,+x,1/4-y Â  Â [1/4-z] Â [+x] Â [1/4-y]</div><div>! Â 21 Â  Â  Â  Â  Â  Â  Â 3/4+y,1/2-z,1/4+x Â  Â [3/4+y] Â [1/2-z] Â [1/4+x]</div><div>! Â 22 Â  Â  Â  Â  Â  Â  Â  Â  3/4+y,-z,3/4+x Â  Â [3/4+y] Â [-z] Â [3/4+x]</div><div>! Â 23 Â  Â  Â  Â  Â  Â  Â 1/4+y,1/2-z,3/4+x Â  Â [1/4+y] Â [1/2-z] Â [3/4+x]</div><div>! Â 24 Â  Â  Â  Â  Â  Â  Â  Â  1/4+y,-z,1/4+x Â  Â [1/4+y] Â [-z] Â [1/4+x]</div><div>! Â 25 Â  Â  Â  Â  Â  Â  Â 3/4-x,1/2+y,1/4-z Â  Â [3/4-x] Â [1/2+y] Â [1/4-z]</div><div>! Â 26 Â  Â  Â  Â  Â  Â  Â  Â  3/4-x,+y,3/4-z Â  Â [3/4-x] Â [+y] Â [3/4-z]</div><div>! Â 27 Â  Â  Â  Â  Â  Â  Â 1/4-x,1/2+y,3/4-z Â  Â [1/4-x] Â [1/2+y] Â [3/4-z]</div><div>! Â 28 Â  Â  Â  Â  Â  Â  Â  Â  1/4-x,+y,1/4-z Â  Â [1/4-x] Â [+y] Â [1/4-z]</div><div>! Â 29 Â  Â  Â  Â  Â  Â  Â 1/2+x,3/4-z,1/4-y Â  Â [1/2+x] Â [3/4-z] Â [1/4-y]</div><div>! Â 30 Â  Â  Â  Â  Â  Â  Â 1/2+x,1/4-z,3/4-y Â  Â [1/2+x] Â [1/4-z] Â [3/4-y]</div><div>! Â 31 Â  Â  Â  Â  Â  Â  Â  Â  +x,3/4-z,3/4-y Â  Â [+x] Â [3/4-z] Â [3/4-y]</div><div>! Â 32 Â  Â  Â  Â  Â  Â  Â  Â  +x,1/4-z,1/4-y Â  Â [+x] Â [1/4-z] Â [1/4-y]</div><div>! Â 33 Â  Â  Â  Â  Â  Â  Â 1/2-z,3/4+y,1/4+x Â  Â [1/2-z] Â [3/4+y] Â [1/4+x]</div><div>! Â 34 Â  Â  Â  Â  Â  Â  Â 1/2-z,1/4+y,3/4+x Â  Â [1/2-z] Â [1/4+y] Â [3/4+x]</div><div>! Â 35 Â  Â  Â  Â  Â  Â  Â  Â  -z,3/4+y,3/4+x Â  Â [-z] Â [3/4+y] Â [3/4+x]</div><div>! Â 36 Â  Â  Â  Â  Â  Â  Â  Â  -z,1/4+y,1/4+x Â  Â [-z] Â [1/4+y] Â [1/4+x]</div><div>! Â 37 Â  Â  Â  Â  Â  Â  Â 1/2+y,3/4-x,1/4-z Â  Â [1/2+y] Â [3/4-x] Â [1/4-z]</div><div>! Â 38 Â  Â  Â  Â  Â  Â  Â 1/2+y,1/4-x,3/4-z Â  Â [1/2+y] Â [1/4-x] Â [3/4-z]</div><div>! Â 39 Â  Â  Â  Â  Â  Â  Â  Â  +y,3/4-x,3/4-z Â  Â [+y] Â [3/4-x] Â [3/4-z]</div><div>! Â 40 Â  Â  Â  Â  Â  Â  Â  Â  +y,1/4-x,1/4-z Â  Â [+y] Â [1/4-x] Â [1/4-z]</div><div>! Â 41 Â  Â  Â  Â  Â  Â  Â 1/2-x,3/4+z,1/4+y Â  Â [1/2-x] Â [3/4+z] Â [1/4+y]</div><div>! Â 42 Â  Â  Â  Â  Â  Â  Â 1/2-x,1/4+z,3/4+y Â  Â [1/2-x] Â [1/4+z] Â [3/4+y]</div><div>! Â 43 Â  Â  Â  Â  Â  Â  Â  Â  -x,3/4+z,3/4+y Â  Â [-x] Â [3/4+z] Â [3/4+y]</div><div>! Â 44 Â  Â  Â  Â  Â  Â  Â  Â  -x,1/4+z,1/4+y Â  Â [-x] Â [1/4+z] Â [1/4+y]</div><div>! Â 45 Â  Â  Â  Â  Â  Â  Â 1/2+z,3/4-y,1/4-x Â  Â [1/2+z] Â [3/4-y] Â [1/4-x]</div><div>! Â 46 Â  Â  Â  Â  Â  Â  Â 1/2+z,1/4-y,3/4-x Â  Â [1/2+z] Â [1/4-y] Â [3/4-x]</div><div>! Â 47 Â  Â  Â  Â  Â  Â  Â  Â  +z,3/4-y,3/4-x Â  Â [+z] Â [3/4-y] Â [3/4-x]</div><div>! Â 48 Â  Â  Â  Â  Â  Â  Â  Â  +z,1/4-y,1/4-x Â  Â [+z] Â [1/4-y] Â [1/4-x]</div><div>! Â 49 Â  Â  Â  Â  Â  Â  Â 1/2-y,3/4+x,1/4+z Â  Â [1/2-y] Â [3/4+x] Â [1/4+z]</div><div>! Â 50 Â  Â  Â  Â  Â  Â  Â 1/2-y,1/4+x,3/4+z Â  Â [1/2-y] Â [1/4+x] Â [3/4+z]</div><div>! Â 51 Â  Â  Â  Â  Â  Â  Â  Â  -y,3/4+x,3/4+z Â  Â [-y] Â [3/4+x] Â [3/4+z]</div><div>! Â 52 Â  Â  Â  Â  Â  Â  Â  Â  -y,1/4+x,1/4+z Â  Â [-y] Â [1/4+x] Â [1/4+z]</div><div>! Â 53 Â  Â  Â  Â  Â  Â  Â  Â  Â x,1/2+z,1/2+y Â  Â [x] Â [1/2+z] Â [1/2+y]</div><div>! Â 54 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â x,+z,+y Â  Â [x] Â [+z] Â [+y]</div><div>! Â 55 Â  Â  Â  Â  Â  Â  Â  Â  1/2+x,1/2+z,+y Â  Â [1/2+x] Â [1/2+z] Â [+y]</div><div>! Â 56 Â  Â  Â  Â  Â  Â  Â  Â  1/2+x,+z,1/2+y Â  Â [1/2+x] Â [+z] Â [1/2+y]</div><div>! Â 57 Â  Â  Â  Â  Â  Â  Â  Â  -z,1/2-y,1/2-x Â  Â [-z] Â [1/2-y] Â [1/2-x]</div><div>! Â 58 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  -z,-y,-x Â  Â [-z] Â [-y] Â [-x]</div><div>! Â 59 Â  Â  Â  Â  Â  Â  Â  Â  1/2-z,1/2-y,-x Â  Â [1/2-z] Â [1/2-y] Â [-x]</div><div>! Â 60 Â  Â  Â  Â  Â  Â  Â  Â  1/2-z,-y,1/2-x Â  Â [1/2-z] Â [-y] Â [1/2-x]</div><div>! Â 61 Â  Â  Â  Â  Â  Â  Â  Â  Â y,1/2+x,1/2+z Â  Â [y] Â [1/2+x] Â [1/2+z]</div><div>! Â 62 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â y,+x,+z Â  Â [y] Â [+x] Â [+z]</div><div>! Â 63 Â  Â  Â  Â  Â  Â  Â  Â  1/2+y,1/2+x,+z Â  Â [1/2+y] Â [1/2+x] Â [+z]</div><div>! Â 64 Â  Â  Â  Â  Â  Â  Â  Â  1/2+y,+x,1/2+z Â  Â [1/2+y] Â [+x] Â [1/2+z]</div><div>! Â 65 Â  Â  Â  Â  Â  Â  Â  Â  -x,1/2-z,1/2-y Â  Â [-x] Â [1/2-z] Â [1/2-y]</div><div>! Â 66 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  -x,-z,-y Â  Â [-x] Â [-z] Â [-y]</div><div>! Â 67 Â  Â  Â  Â  Â  Â  Â  Â  1/2-x,1/2-z,-y Â  Â [1/2-x] Â [1/2-z] Â [-y]</div><div>! Â 68 Â  Â  Â  Â  Â  Â  Â  Â  1/2-x,-z,1/2-y Â  Â [1/2-x] Â [-z] Â [1/2-y]</div><div>! Â 69 Â  Â  Â  Â  Â  Â  Â  Â  Â z,1/2+y,1/2+x Â  Â [z] Â [1/2+y] Â [1/2+x]</div><div>! Â 70 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â z,+y,+x Â  Â [z] Â [+y] Â [+x]</div><div>! Â 71 Â  Â  Â  Â  Â  Â  Â  Â  1/2+z,1/2+y,+x Â  Â [1/2+z] Â [1/2+y] Â [+x]</div><div>! Â 72 Â  Â  Â  Â  Â  Â  Â  Â  1/2+z,+y,1/2+x Â  Â [1/2+z] Â [+y] Â [1/2+x]</div><div>! Â 73 Â  Â  Â  Â  Â  Â  Â  Â  -y,1/2-x,1/2-z Â  Â [-y] Â [1/2-x] Â [1/2-z]</div><div>! Â 74 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  -y,-x,-z Â  Â [-y] Â [-x] Â [-z]</div><div>! Â 75 Â  Â  Â  Â  Â  Â  Â  Â  1/2-y,1/2-x,-z Â  Â [1/2-y] Â [1/2-x] Â [-z]</div><div>! Â 76 Â  Â  Â  Â  Â  Â  Â  Â  1/2-y,-x,1/2-z Â  Â [1/2-y] Â [-x] Â [1/2-z]</div><div>! Â 77 Â  Â  Â  Â  Â  Â  Â 3/4+z,1/4+x,1/2-y Â  Â [3/4+z] Â [1/4+x] Â [1/2-y]</div><div>! Â 78 Â  Â  Â  Â  Â  Â  Â  Â  3/4+z,3/4+x,-y Â  Â [3/4+z] Â [3/4+x] Â [-y]</div><div>! Â 79 Â  Â  Â  Â  Â  Â  Â  Â  1/4+z,1/4+x,-y Â  Â [1/4+z] Â [1/4+x] Â [-y]</div><div>! Â 80 Â  Â  Â  Â  Â  Â  Â 1/4+z,3/4+x,1/2-y Â  Â [1/4+z] Â [3/4+x] Â [1/2-y]</div><div>! Â 81 Â  Â  Â  Â  Â  Â  Â 3/4-y,1/4-z,1/2+x Â  Â [3/4-y] Â [1/4-z] Â [1/2+x]</div><div>! Â 82 Â  Â  Â  Â  Â  Â  Â  Â  3/4-y,3/4-z,+x Â  Â [3/4-y] Â [3/4-z] Â [+x]</div><div>! Â 83 Â  Â  Â  Â  Â  Â  Â  Â  1/4-y,1/4-z,+x Â  Â [1/4-y] Â [1/4-z] Â [+x]</div><div>! Â 84 Â  Â  Â  Â  Â  Â  Â 1/4-y,3/4-z,1/2+x Â  Â [1/4-y] Â [3/4-z] Â [1/2+x]</div><div>! Â 85 Â  Â  Â  Â  Â  Â  Â 3/4+x,1/4+y,1/2-z Â  Â [3/4+x] Â [1/4+y] Â [1/2-z]</div><div>! Â 86 Â  Â  Â  Â  Â  Â  Â  Â  3/4+x,3/4+y,-z Â  Â [3/4+x] Â [3/4+y] Â [-z]</div><div>! Â 87 Â  Â  Â  Â  Â  Â  Â  Â  1/4+x,1/4+y,-z Â  Â [1/4+x] Â [1/4+y] Â [-z]</div><div>! Â 88 Â  Â  Â  Â  Â  Â  Â 1/4+x,3/4+y,1/2-z Â  Â [1/4+x] Â [3/4+y] Â [1/2-z]</div><div>! Â 89 Â  Â  Â  Â  Â  Â  Â 3/4-z,1/4-x,1/2+y Â  Â [3/4-z] Â [1/4-x] Â [1/2+y]</div><div>! Â 90 Â  Â  Â  Â  Â  Â  Â  Â  3/4-z,3/4-x,+y Â  Â [3/4-z] Â [3/4-x] Â [+y]</div><div>! Â 91 Â  Â  Â  Â  Â  Â  Â  Â  1/4-z,1/4-x,+y Â  Â [1/4-z] Â [1/4-x] Â [+y]</div><div>! Â 92 Â  Â  Â  Â  Â  Â  Â 1/4-z,3/4-x,1/2+y Â  Â [1/4-z] Â [3/4-x] Â [1/2+y]</div><div>! Â 93 Â  Â  Â  Â  Â  Â  Â 3/4+y,1/4+z,1/2-x Â  Â [3/4+y] Â [1/4+z] Â [1/2-x]</div><div>! Â 94 Â  Â  Â  Â  Â  Â  Â  Â  3/4+y,3/4+z,-x Â  Â [3/4+y] Â [3/4+z] Â [-x]</div><div>! Â 95 Â  Â  Â  Â  Â  Â  Â  Â  1/4+y,1/4+z,-x Â  Â [1/4+y] Â [1/4+z] Â [-x]</div><div>! Â 96 Â  Â  Â  Â  Â  Â  Â 1/4+y,3/4+z,1/2-x Â  Â [1/4+y] Â [3/4+z] Â [1/2-x]</div><div>! Â 97 Â  Â  Â  Â  Â  Â  Â 3/4-x,1/4-y,1/2+z Â  Â [3/4-x] Â [1/4-y] Â [1/2+z]</div><div>! Â 98 Â  Â  Â  Â  Â  Â  Â  Â  3/4-x,3/4-y,+z Â  Â [3/4-x] Â [3/4-y] Â [+z]</div><div>! Â 99 Â  Â  Â  Â  Â  Â  Â  Â  1/4-x,1/4-y,+z Â  Â [1/4-x] Â [1/4-y] Â [+z]</div><div>! 100 Â  Â  Â  Â  Â  Â  Â 1/4-x,3/4-y,1/2+z Â  Â [1/4-x] Â [3/4-y] Â [1/2+z]</div><div>! 101 Â  Â  Â  Â  Â  Â  Â  Â  -z,3/4+x,3/4+y Â  Â [-z] Â [3/4+x] Â [3/4+y]</div><div>! 102 Â  Â  Â  Â  Â  Â  Â  Â  -z,1/4+x,1/4+y Â  Â [-z] Â [1/4+x] Â [1/4+y]</div><div>! 103 Â  Â  Â  Â  Â  Â  Â 1/2-z,3/4+x,1/4+y Â  Â [1/2-z] Â [3/4+x] Â [1/4+y]</div><div>! 104 Â  Â  Â  Â  Â  Â  Â 1/2-z,1/4+x,3/4+y Â  Â [1/2-z] Â [1/4+x] Â [3/4+y]</div><div>! 105 Â  Â  Â  Â  Â  Â  Â  Â  Â y,3/4-z,3/4-x Â  Â [y] Â [3/4-z] Â [3/4-x]</div><div>! 106 Â  Â  Â  Â  Â  Â  Â  Â  Â y,1/4-z,1/4-x Â  Â [y] Â [1/4-z] Â [1/4-x]</div><div>! 107 Â  Â  Â  Â  Â  Â  Â 1/2+y,3/4-z,1/4-x Â  Â [1/2+y] Â [3/4-z] Â [1/4-x]</div><div>! 108 Â  Â  Â  Â  Â  Â  Â 1/2+y,1/4-z,3/4-x Â  Â [1/2+y] Â [1/4-z] Â [3/4-x]</div><div>! 109 Â  Â  Â  Â  Â  Â  Â  Â  -x,3/4+y,3/4+z Â  Â [-x] Â [3/4+y] Â [3/4+z]</div><div>! 110 Â  Â  Â  Â  Â  Â  Â  Â  -x,1/4+y,1/4+z Â  Â [-x] Â [1/4+y] Â [1/4+z]</div><div>! 111 Â  Â  Â  Â  Â  Â  Â 1/2-x,3/4+y,1/4+z Â  Â [1/2-x] Â [3/4+y] Â [1/4+z]</div><div>! 112 Â  Â  Â  Â  Â  Â  Â 1/2-x,1/4+y,3/4+z Â  Â [1/2-x] Â [1/4+y] Â [3/4+z]</div><div>! 113 Â  Â  Â  Â  Â  Â  Â  Â  Â z,3/4-x,3/4-y Â  Â [z] Â [3/4-x] Â [3/4-y]</div><div>! 114 Â  Â  Â  Â  Â  Â  Â  Â  Â z,1/4-x,1/4-y Â  Â [z] Â [1/4-x] Â [1/4-y]</div><div>! 115 Â  Â  Â  Â  Â  Â  Â 1/2+z,3/4-x,1/4-y Â  Â [1/2+z] Â [3/4-x] Â [1/4-y]</div><div>! 116 Â  Â  Â  Â  Â  Â  Â 1/2+z,1/4-x,3/4-y Â  Â [1/2+z] Â [1/4-x] Â [3/4-y]</div><div>! 117 Â  Â  Â  Â  Â  Â  Â  Â  -y,3/4+z,3/4+x Â  Â [-y] Â [3/4+z] Â [3/4+x]</div><div>! 118 Â  Â  Â  Â  Â  Â  Â  Â  -y,1/4+z,1/4+x Â  Â [-y] Â [1/4+z] Â [1/4+x]</div><div>! 119 Â  Â  Â  Â  Â  Â  Â 1/2-y,3/4+z,1/4+x Â  Â [1/2-y] Â [3/4+z] Â [1/4+x]</div><div>! 120 Â  Â  Â  Â  Â  Â  Â 1/2-y,1/4+z,3/4+x Â  Â [1/2-y] Â [1/4+z] Â [3/4+x]</div><div>! 121 Â  Â  Â  Â  Â  Â  Â  Â  Â x,3/4-y,3/4-z Â  Â [x] Â [3/4-y] Â [3/4-z]</div><div>! 122 Â  Â  Â  Â  Â  Â  Â  Â  Â x,1/4-y,1/4-z Â  Â [x] Â [1/4-y] Â [1/4-z]</div><div>! 123 Â  Â  Â  Â  Â  Â  Â 1/2+x,3/4-y,1/4-z Â  Â [1/2+x] Â [3/4-y] Â [1/4-z]</div><div>! 124 Â  Â  Â  Â  Â  Â  Â 1/2+x,1/4-y,3/4-z Â  Â [1/2+x] Â [1/4-y] Â [3/4-z]</div><div>! 125 Â  Â  Â  Â  Â  Â  Â 1/4-x,1/2+z,3/4-y Â  Â [1/4-x] Â [1/2+z] Â [3/4-y]</div><div>! 126 Â  Â  Â  Â  Â  Â  Â  Â  1/4-x,+z,1/4-y Â  Â [1/4-x] Â [+z] Â [1/4-y]</div><div>! 127 Â  Â  Â  Â  Â  Â  Â 3/4-x,1/2+z,1/4-y Â  Â [3/4-x] Â [1/2+z] Â [1/4-y]</div><div>! 128 Â  Â  Â  Â  Â  Â  Â  Â  3/4-x,+z,3/4-y Â  Â [3/4-x] Â [+z] Â [3/4-y]</div><div>! 129 Â  Â  Â  Â  Â  Â  Â 1/4+z,1/2-y,3/4+x Â  Â [1/4+z] Â [1/2-y] Â [3/4+x]</div><div>! 130 Â  Â  Â  Â  Â  Â  Â  Â  1/4+z,-y,1/4+x Â  Â [1/4+z] Â [-y] Â [1/4+x]</div><div>! 131 Â  Â  Â  Â  Â  Â  Â 3/4+z,1/2-y,1/4+x Â  Â [3/4+z] Â [1/2-y] Â [1/4+x]</div><div>! 132 Â  Â  Â  Â  Â  Â  Â  Â  3/4+z,-y,3/4+x Â  Â [3/4+z] Â [-y] Â [3/4+x]</div><div>! 133 Â  Â  Â  Â  Â  Â  Â 1/4-y,1/2+x,3/4-z Â  Â [1/4-y] Â [1/2+x] Â [3/4-z]</div><div>! 134 Â  Â  Â  Â  Â  Â  Â  Â  1/4-y,+x,1/4-z Â  Â [1/4-y] Â [+x] Â [1/4-z]</div><div>! 135 Â  Â  Â  Â  Â  Â  Â 3/4-y,1/2+x,1/4-z Â  Â [3/4-y] Â [1/2+x] Â [1/4-z]</div><div>! 136 Â  Â  Â  Â  Â  Â  Â  Â  3/4-y,+x,3/4-z Â  Â [3/4-y] Â [+x] Â [3/4-z]</div><div>! 137 Â  Â  Â  Â  Â  Â  Â 1/4+x,1/2-z,3/4+y Â  Â [1/4+x] Â [1/2-z] Â [3/4+y]</div><div>! 138 Â  Â  Â  Â  Â  Â  Â  Â  1/4+x,-z,1/4+y Â  Â [1/4+x] Â [-z] Â [1/4+y]</div><div>! 139 Â  Â  Â  Â  Â  Â  Â 3/4+x,1/2-z,1/4+y Â  Â [3/4+x] Â [1/2-z] Â [1/4+y]</div><div>! 140 Â  Â  Â  Â  Â  Â  Â  Â  3/4+x,-z,3/4+y Â  Â [3/4+x] Â [-z] Â [3/4+y]</div><div>! 141 Â  Â  Â  Â  Â  Â  Â 1/4-z,1/2+y,3/4-x Â  Â [1/4-z] Â [1/2+y] Â [3/4-x]</div><div>! 142 Â  Â  Â  Â  Â  Â  Â  Â  1/4-z,+y,1/4-x Â  Â [1/4-z] Â [+y] Â [1/4-x]</div><div>! 143 Â  Â  Â  Â  Â  Â  Â 3/4-z,1/2+y,1/4-x Â  Â [3/4-z] Â [1/2+y] Â [1/4-x]</div><div>! 144 Â  Â  Â  Â  Â  Â  Â  Â  3/4-z,+y,3/4-x Â  Â [3/4-z] Â [+y] Â [3/4-x]</div><div>! 145 Â  Â  Â  Â  Â  Â  Â 1/4+y,1/2-x,3/4+z Â  Â [1/4+y] Â [1/2-x] Â [3/4+z]</div><div>! 146 Â  Â  Â  Â  Â  Â  Â  Â  1/4+y,-x,1/4+z Â  Â [1/4+y] Â [-x] Â [1/4+z]</div><div>! 147 Â  Â  Â  Â  Â  Â  Â 3/4+y,1/2-x,1/4+z Â  Â [3/4+y] Â [1/2-x] Â [1/4+z]</div><div>! 148 Â  Â  Â  Â  Â  Â  Â  Â  3/4+y,-x,3/4+z Â  Â [3/4+y] Â [-x] Â [3/4+z]</div><div>! 149 Â  Â  Â  Â  Â  Â  Â  Â  Â 3/4-x,3/4-z,y Â  Â [3/4-x] Â [3/4-z] Â [y]</div><div>! 150 Â  Â  Â  Â  Â  Â  Â 3/4-x,1/4-z,1/2+y Â  Â [3/4-x] Â [1/4-z] Â [1/2+y]</div><div>! 151 Â  Â  Â  Â  Â  Â  Â 1/4-x,3/4-z,1/2+y Â  Â [1/4-x] Â [3/4-z] Â [1/2+y]</div><div>! 152 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/4-x,1/4-z,y Â  Â [1/4-x] Â [1/4-z] Â [y]</div><div>! 153 Â  Â  Â  Â  Â  Â  Â  Â  3/4+z,3/4+y,-x Â  Â [3/4+z] Â [3/4+y] Â [-x]</div><div>! 154 Â  Â  Â  Â  Â  Â  Â 3/4+z,1/4+y,1/2-x Â  Â [3/4+z] Â [1/4+y] Â [1/2-x]</div><div>! 155 Â  Â  Â  Â  Â  Â  Â 1/4+z,3/4+y,1/2-x Â  Â [1/4+z] Â [3/4+y] Â [1/2-x]</div><div>! 156 Â  Â  Â  Â  Â  Â  Â  Â  1/4+z,1/4+y,-x Â  Â [1/4+z] Â [1/4+y] Â [-x]</div><div>! 157 Â  Â  Â  Â  Â  Â  Â  Â  Â 3/4-y,3/4-x,z Â  Â [3/4-y] Â [3/4-x] Â [z]</div><div>! 158 Â  Â  Â  Â  Â  Â  Â 3/4-y,1/4-x,1/2+z Â  Â [3/4-y] Â [1/4-x] Â [1/2+z]</div><div>! 159 Â  Â  Â  Â  Â  Â  Â 1/4-y,3/4-x,1/2+z Â  Â [1/4-y] Â [3/4-x] Â [1/2+z]</div><div>! 160 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/4-y,1/4-x,z Â  Â [1/4-y] Â [1/4-x] Â [z]</div><div>! 161 Â  Â  Â  Â  Â  Â  Â  Â  3/4+x,3/4+z,-y Â  Â [3/4+x] Â [3/4+z] Â [-y]</div><div>! 162 Â  Â  Â  Â  Â  Â  Â 3/4+x,1/4+z,1/2-y Â  Â [3/4+x] Â [1/4+z] Â [1/2-y]</div><div>! 163 Â  Â  Â  Â  Â  Â  Â 1/4+x,3/4+z,1/2-y Â  Â [1/4+x] Â [3/4+z] Â [1/2-y]</div><div>! 164 Â  Â  Â  Â  Â  Â  Â  Â  1/4+x,1/4+z,-y Â  Â [1/4+x] Â [1/4+z] Â [-y]</div><div>! 165 Â  Â  Â  Â  Â  Â  Â  Â  Â 3/4-z,3/4-y,x Â  Â [3/4-z] Â [3/4-y] Â [x]</div><div>! 166 Â  Â  Â  Â  Â  Â  Â 3/4-z,1/4-y,1/2+x Â  Â [3/4-z] Â [1/4-y] Â [1/2+x]</div><div>! 167 Â  Â  Â  Â  Â  Â  Â 1/4-z,3/4-y,1/2+x Â  Â [1/4-z] Â [3/4-y] Â [1/2+x]</div><div>! 168 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/4-z,1/4-y,x Â  Â [1/4-z] Â [1/4-y] Â [x]</div><div>! 169 Â  Â  Â  Â  Â  Â  Â  Â  3/4+y,3/4+x,-z Â  Â [3/4+y] Â [3/4+x] Â [-z]</div><div>! 170 Â  Â  Â  Â  Â  Â  Â 3/4+y,1/4+x,1/2-z Â  Â [3/4+y] Â [1/4+x] Â [1/2-z]</div><div>! 171 Â  Â  Â  Â  Â  Â  Â 1/4+y,3/4+x,1/2-z Â  Â [1/4+y] Â [3/4+x] Â [1/2-z]</div><div>! 172 Â  Â  Â  Â  Â  Â  Â  Â  1/4+y,1/4+x,-z Â  Â [1/4+y] Â [1/4+x] Â [-z]</div><div>! 173 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  -z,-x,-y Â  Â [-z] Â [-x] Â [-y]</div><div>! 174 Â  Â  Â  Â  Â  Â  Â  Â  -z,1/2-x,1/2-y Â  Â [-z] Â [1/2-x] Â [1/2-y]</div><div>! 175 Â  Â  Â  Â  Â  Â  Â  Â  1/2-z,-x,1/2-y Â  Â [1/2-z] Â [-x] Â [1/2-y]</div><div>! 176 Â  Â  Â  Â  Â  Â  Â  Â  1/2-z,1/2-x,-y Â  Â [1/2-z] Â [1/2-x] Â [-y]</div><div>! 177 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â y,z,x Â  Â [y] Â [z] Â [x]</div><div>! 178 Â  Â  Â  Â  Â  Â  Â  Â  Â y,1/2+z,1/2+x Â  Â [y] Â [1/2+z] Â [1/2+x]</div><div>! 179 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/2+y,z,1/2+x Â  Â [1/2+y] Â [z] Â [1/2+x]</div><div>! 180 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/2+y,1/2+z,x Â  Â [1/2+y] Â [1/2+z] Â [x]</div><div>! 181 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  -x,-y,-z Â  Â [-x] Â [-y] Â [-z]</div><div>! 182 Â  Â  Â  Â  Â  Â  Â  Â  -x,1/2-y,1/2-z Â  Â [-x] Â [1/2-y] Â [1/2-z]</div><div>! 183 Â  Â  Â  Â  Â  Â  Â  Â  1/2-x,-y,1/2-z Â  Â [1/2-x] Â [-y] Â [1/2-z]</div><div>! 184 Â  Â  Â  Â  Â  Â  Â  Â  1/2-x,1/2-y,-z Â  Â [1/2-x] Â [1/2-y] Â [-z]</div><div>! 185 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â z,x,y Â  Â [z] Â [x] Â [y]</div><div>! 186 Â  Â  Â  Â  Â  Â  Â  Â  Â z,1/2+x,1/2+y Â  Â [z] Â [1/2+x] Â [1/2+y]</div><div>! 187 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/2+z,x,1/2+y Â  Â [1/2+z] Â [x] Â [1/2+y]</div><div>! 188 Â  Â  Â  Â  Â  Â  Â  Â  Â 1/2+z,1/2+x,y Â  Â [1/2+z] Â [1/2+x] Â [y]</div><div>! 189 Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  -y,-z,-x Â  Â [-y] Â [-z] Â [-x]</div><div>! 190 Â  Â  Â  Â  Â  Â  Â  Â  -y,1/2-z,1/2-x Â  Â [-y] Â [1/2-z] Â [1/2-x]</div><div>! 191 Â  Â  Â  Â  Â  Â  Â  Â  1/2-y,-z,1/2-x Â  Â [1/2-y] Â [-z] Â [1/2-x]</div><div>! 192 Â  Â  Â  Â  Â  Â  Â  Â  1/2-y,1/2-z,-x Â  Â [1/2-y] Â [1/2-z] Â [-x]</div><div>&CONTROL</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â title = 'win3'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â calculation = 'relax'</div><div>  Â  Â  Â  Â  Â  Â  Â  restart_mode = 'from_scratch'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  outdir = './1'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  pseudo_dir = '../PP/atompaw'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  prefix = 'win3'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â disk_io = 'none'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â verbosity = 'default'</div><div>  Â  Â  Â  Â  Â  Â  Â etot_conv_thr = 0.0001</div><div>  Â  Â  Â  Â  Â  Â  Â forc_conv_thr = 0.001</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â nstep = 400</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â tstress = .true.</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â tprnfor = .true.</div><div> /</div><div> &SYSTEM</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â ibrav = 0</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â nat = 56</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  ntyp = 3</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â ecutwfc = 60</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â ecutrho = 480</div><div> /<br></div><div> &ELECTRONS</div><div>  Â  Â  Â  Â  Â  electron_maxstep = 200</div><div>  Â  Â  Â  Â  Â  Â  Â  Â  Â  conv_thr = 1.0D-7</div><div>  Â  Â  Â  Â  Â  Â  diago_thr_init = 1e-4</div><div>  Â  Â  Â  Â  Â  Â  Â  Â startingpot = 'atomic'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â startingwfc = 'atomic'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â mixing_mode = 'plain'</div><div>  Â  Â  Â  Â  Â  Â  Â  Â mixing_beta = 0.5</div><div>  Â  Â  Â  Â  Â  Â  Â  Â mixing_ndim = 8</div><div>  Â  Â  Â  Â  Â  Â diagonalization = 'david'</div><div> /</div><div>&IONS</div><div>  Â  Â  Â  Â  Â  Â  Â  ion_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div>  Â Zn Â  65.3900000000 Â Zn.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div>  Â Al Â  26.9815000000 Â Al.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div>  Â  O Â  15.9994000000 Â O.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div>Zn Â  Â  Â 0.12500000000000 Â  Â  Â 0.12500000000000 Â  Â  Â 0.12500000000000</div><div>Zn Â  Â  Â 0.12500000000000 Â  Â  Â 0.62500000000000 Â  Â  Â 0.62500000000000</div><div>Zn Â  Â  Â 0.62500000000000 Â  Â  Â 0.12500000000000 Â  Â  Â 0.62500000000000</div><div>Zn Â  Â  Â 0.62500000000000 Â  Â  Â 0.62500000000000 Â  Â  Â 0.12500000000000</div><div>Zn Â  Â  Â 0.87500000000000 Â  Â  Â 0.37500000000000 Â  Â  Â 0.37500000000000</div><div>Zn Â  Â  Â 0.87500000000000 Â  Â  Â 0.87500000000000 Â  Â  Â 0.87500000000000</div><div>Zn Â  Â  Â 0.37500000000000 Â  Â  Â 0.37500000000000 Â  Â  Â 0.87500000000000</div><div>Zn Â  Â  Â 0.37500000000000 Â  Â  Â 0.87500000000000 Â  Â  Â 0.37500000000000</div><div>Al Â  Â  Â 0.50000000000000 Â  Â  Â 0.50000000000000 Â  Â  Â 0.50000000000000</div><div>Al Â  Â  Â 0.50000000000000 Â  Â  Â 0.00000000000000 Â  Â  Â 0.00000000000000</div><div>Al Â  Â  Â 0.00000000000000 Â  Â  Â 0.50000000000000 Â  Â  Â 0.00000000000000</div><div>Al Â  Â  Â 0.00000000000000 Â  Â  Â 0.00000000000000 Â  Â  Â 0.50000000000000</div><div>Al Â  Â  Â 0.25000000000000 Â  Â  Â 0.00000000000000 Â  Â  Â 0.75000000000000</div><div>Al Â  Â  Â 0.25000000000000 Â  Â  Â 0.50000000000000 Â  Â  Â 0.25000000000000</div><div>Al Â  Â  Â 0.75000000000000 Â  Â  Â 0.00000000000000 Â  Â  Â 0.25000000000000</div><div>Al Â  Â  Â 0.75000000000000 Â  Â  Â 0.50000000000000 Â  Â  Â 0.75000000000000</div><div>Al Â  Â  Â 0.00000000000000 Â  Â  Â 0.25000000000000 Â  Â  Â 0.75000000000000</div><div>Al Â  Â  Â 0.00000000000000 Â  Â  Â 0.75000000000000 Â  Â  Â 0.25000000000000</div><div>Al Â  Â  Â 0.50000000000000 Â  Â  Â 0.25000000000000 Â  Â  Â 0.25000000000000</div><div>Al Â  Â  Â 0.50000000000000 Â  Â  Â 0.75000000000000 Â  Â  Â 0.75000000000000</div><div>Al Â  Â  Â 0.25000000000000 Â  Â  Â 0.75000000000000 Â  Â  Â 0.00000000000000</div><div>Al Â  Â  Â 0.25000000000000 Â  Â  Â 0.25000000000000 Â  Â  Â 0.50000000000000</div><div>Al Â  Â  Â 0.75000000000000 Â  Â  Â 0.75000000000000 Â  Â  Â 0.50000000000000</div><div>Al Â  Â  Â 0.75000000000000 Â  Â  Â 0.25000000000000 Â  Â  Â 0.00000000000000</div><div> O Â  Â  Â 0.26440000000000 Â  Â  Â 0.26440000000000 Â  Â  Â 0.26440000000000</div><div> O Â  Â  Â 0.26440000000000 Â  Â  Â 0.76440000000000 Â  Â  Â 0.76440000000000</div><div> O Â  Â  Â 0.76440000000000 Â  Â  Â 0.26440000000000 Â  Â  Â 0.76440000000000</div><div> O Â  Â  Â 0.76440000000000 Â  Â  Â 0.76440000000000 Â  Â  Â 0.26440000000000</div><div> O Â  Â  Â 0.01440000000000 Â  Â  Â 0.23560000000000 Â  Â  Â 0.51440000000000</div><div> O Â  Â  Â 0.01440000000000 Â  Â  Â 0.73560000000000 Â  Â  Â 0.01440000000000</div><div> O Â  Â  Â 0.51440000000000 Â  Â  Â 0.23560000000000 Â  Â  Â 0.01440000000000</div><div> O Â  Â  Â 0.51440000000000 Â  Â  Â 0.73560000000000 Â  Â  Â 0.51440000000000</div><div> O Â  Â  Â 0.48560000000000 Â  Â  Â 0.76440000000000 Â  Â  Â 0.98560000000000</div><div> O Â  Â  Â 0.48560000000000 Â  Â  Â 0.26440000000000 Â  Â  Â 0.48560000000000</div><div> O Â  Â  Â 0.98560000000000 Â  Â  Â 0.76440000000000 Â  Â  Â 0.48560000000000</div><div> O Â  Â  Â 0.98560000000000 Â  Â  Â 0.26440000000000 Â  Â  Â 0.98560000000000</div><div> O Â  Â  Â 0.76440000000000 Â  Â  Â 0.48560000000000 Â  Â  Â 0.98560000000000</div><div> O Â  Â  Â 0.76440000000000 Â  Â  Â 0.98560000000000 Â  Â  Â 0.48560000000000</div><div> O Â  Â  Â 0.26440000000000 Â  Â  Â 0.48560000000000 Â  Â  Â 0.48560000000000</div><div> O Â  Â  Â 0.26440000000000 Â  Â  Â 0.98560000000000 Â  Â  Â 0.98560000000000</div><div> O Â  Â  Â 0.23560000000000 Â  Â  Â 0.01440000000000 Â  Â  Â 0.51440000000000</div><div> O Â  Â  Â 0.23560000000000 Â  Â  Â 0.51440000000000 Â  Â  Â 0.01440000000000</div><div> O Â  Â  Â 0.73560000000000 Â  Â  Â 0.01440000000000 Â  Â  Â 0.01440000000000</div><div> O Â  Â  Â 0.73560000000000 Â  Â  Â 0.51440000000000 Â  Â  Â 0.51440000000000</div><div> O Â  Â  Â 0.73560000000000 Â  Â  Â 0.23560000000000 Â  Â  Â 0.23560000000000</div><div> O Â  Â  Â 0.73560000000000 Â  Â  Â 0.73560000000000 Â  Â  Â 0.73560000000000</div><div> O Â  Â  Â 0.23560000000000 Â  Â  Â 0.23560000000000 Â  Â  Â 0.73560000000000</div><div> O Â  Â  Â 0.23560000000000 Â  Â  Â 0.73560000000000 Â  Â  Â 0.23560000000000</div><div> O Â  Â  Â 0.01440000000000 Â  Â  Â 0.51440000000000 Â  Â  Â 0.23560000000000</div><div> O Â  Â  Â 0.01440000000000 Â  Â  Â 0.01440000000000 Â  Â  Â 0.73560000000000</div><div> O Â  Â  Â 0.51440000000000 Â  Â  Â 0.51440000000000 Â  Â  Â 0.73560000000000</div><div> O Â  Â  Â 0.51440000000000 Â  Â  Â 0.01440000000000 Â  Â  Â 0.23560000000000</div><div> O Â  Â  Â 0.48560000000000 Â  Â  Â 0.98560000000000 Â  Â  Â 0.76440000000000</div><div> O Â  Â  Â 0.48560000000000 Â  Â  Â 0.48560000000000 Â  Â  Â 0.26440000000000</div><div> O Â  Â  Â 0.98560000000000 Â  Â  Â 0.98560000000000 Â  Â  Â 0.26440000000000</div><div> O Â  Â  Â 0.98560000000000 Â  Â  Â 0.48560000000000 Â  Â  Â 0.76440000000000</div><div><br></div><div>K_POINTS automatic</div><div>2 Â 2 Â 2 Â  0 0 0</div><div><br></div><div>CELL_PARAMETERS</div><div>  Â  15.27919160755835 Â  Â  Â 0.00000000000000 Â  Â  Â 0.00000000000000</div><div>  Â  Â 0.00000000000000 Â  Â  15.27919160755835 Â  Â  Â 0.00000000000000</div><div>  Â  Â 0.00000000000000 Â  Â  Â 0.00000000000000 Â  Â  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 Ã‰ric 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">
  
    
  
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    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">
        Ã‰ric 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>
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