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 <german...@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.
>
>
> _______________________________________________
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>
>
> --
> 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:german...@sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
>
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--
------------------------------------------------------------
Prof. Carlo Nervi carlo.ne...@unito.it Tel:+39 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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