[Pw_forum] cif2qe conversion failure

[Tsung-Lung Li]

Dear QE Users:

I try to use cif2qe to convert the structure of gypsum with command

cif2qe -i filename > filename.in

but the resultant file contains an empty section of ATOMIC_POSITIONS. I 
wonder this problem can be fixed.  Thank you in advance.

Listed below is the cif downloaded from American Mineralogist Crystal 
Structure Database.


data_global
_chemical_name_mineral 'Gypsum'
loop_
_publ_author_name
'Comodi P'
'Nazzareni S'
'Zanazzi P F'
'Speziale S'
_journal_name_full 'American Mineralogist'
_journal_volume 93
_journal_year 2008
_journal_page_first 1530
_journal_page_last 1537
_publ_section_title
;
  High-pressure behavior of gypsum: A single-crystal X-ray study
  Note: P = 0.0001 GPa
;
_database_code_amcsd 0004651
_chemical_compound_source 'Valle di Caramanico, Abruzzo, Italy'
_chemical_formula_sum 'Ca S O6 H4'
_cell_length_a 6.277
_cell_length_b 15.181
_cell_length_c 5.672
_cell_angle_alpha 90
_cell_angle_beta 114.11
_cell_angle_gamma 90
_cell_volume 493.340
_exptl_crystal_density_diffrn      2.318
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
   'x,y,z'
   '1/2+x,1/2+y,z'
   'x,-y,1/2+z'
   '1/2+x,1/2-y,1/2+z'
   '-x,y,1/2-z'
   '1/2-x,1/2+y,1/2-z'
   '-x,-y,-z'
   '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.00000   0.17050   0.25000   0.01170
S   0.00000   0.32727   0.75000   0.00990
O   0.08319   0.27218   0.59103   0.01690
O   0.19997   0.38195   0.91298   0.01690
O  -0.20823   0.06826  -0.07831   0.02410
H  -0.25800   0.08700  -0.23400   0.03300
H  -0.24400   0.02000  -0.07700   0.04400





Listed below is the resultant QE file

! Generated by using cif2qe Version 1.2 - Date: Wed Apr 13 21:35:09 CST 2016
!   _symmetry_space_group_name_H-M =
!   _symmetry_Int_Tables_number =
!   _symmetry_cell_setting =
! a=6.277  b=15.181  c=5.672  alpha=90  beta=114.11  gamma=90
! Found by cif2qe: lattice = monoclinic    Space group =    ibrav = 0
!
!
! Symmetry found:
!   1                          x,y,z    [x]  [y]  [z]
!   2                  1/2+x,1/2+y,z    [1/2+x]  [1/2+y]  [z]
!   3                     x,-y,1/2+z    [x]  [-y]  [1/2+z]
!   4              1/2+x,1/2-y,1/2+z    [1/2+x]  [1/2-y]  [1/2+z]
!   5                     -x,y,1/2-z    [-x]  [y]  [1/2-z]
!   6              1/2-x,1/2+y,1/2-z    [1/2-x]  [1/2+y]  [1/2-z]
!   7                       -x,-y,-z    [-x]  [-y]  [-z]
!   8                 1/2-x,1/2-y,-z    [1/2-x]  [1/2-y]  [-z]
&CONTROL
                        title = 'AMS_DATA-0.0001GPa'
                  calculation = 'relax'
                 restart_mode = 'from_scratch'
                       outdir = './1'
                   pseudo_dir = '../PP/atompaw'
                       prefix = 'AMS_DATA-0.0001GPa'
                      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 = 0
                         ntyp = 0
                      ecutwfc = 60
                      ecutrho = 480
                     vdw_corr = 'xdm'
                       xdm_a1 = 1.2153
                       xdm_a2 = 2.3704
  /
  &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

ATOMIC_POSITIONS crystal

K_POINTS automatic
2  1  3   0 0 0



-- 
Tsung-Lung Li, Ph. D.
Professor
Department of Electrophysics
National Chia-Yi University
300 Hsueh-Fu Road, Chiayi 60004, Taiwan
Phone: 886-5-2717904.  FAX: 886-5-2717909.
E-mail:quantum at mail.ncyu.edu.tw