[Pw_forum] cif to pwi
Winfred Mulwa
mulwawinfred at gmail.com
Fri Apr 17 07:41:16 CEST 2015
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 <carlo.nervi at unito.it> 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 <germaneau at sjtu.edu.cn>:
>
>> 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 listPw_forum at pwscf.orghttp://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:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> ------------------------------------------------------------
> Prof. Carlo Nervi carlo.nervi at unito.it 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
> Pw_forum at pwscf.org
> 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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