[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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