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