<div dir="ltr">Hello,<div>the problem is related to your cif input file.</div><div>Instead of "<span style="font-size:12.8px">_atom_site_label</span>" you should have "_atom_site_type_symbol"</div><div>because the label could be any strings...</div><div><br></div><div>HTH,</div><div>Carlo</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2016-04-13 18:14 GMT+02:00 Tsung-Lung Li <span dir="ltr"><<a href="mailto:quantum@mail.ncyu.edu.tw" target="_blank">quantum@mail.ncyu.edu.tw</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear QE Users:<br>
<br>
I try to use cif2qe to convert the structure of gypsum with command<br>
<br>
cif2qe -i filename > <a href="http://filename.in" rel="noreferrer" target="_blank">filename.in</a><br>
<br>
but the resultant file contains an empty section of ATOMIC_POSITIONS. I<br>
wonder this problem can be fixed. Thank you in advance.<br>
<br>
Listed below is the cif downloaded from American Mineralogist Crystal<br>
Structure Database.<br>
<br>
<br>
data_global<br>
_chemical_name_mineral 'Gypsum'<br>
loop_<br>
_publ_author_name<br>
'Comodi P'<br>
'Nazzareni S'<br>
'Zanazzi P F'<br>
'Speziale S'<br>
_journal_name_full 'American Mineralogist'<br>
_journal_volume 93<br>
_journal_year 2008<br>
_journal_page_first 1530<br>
_journal_page_last 1537<br>
_publ_section_title<br>
;<br>
High-pressure behavior of gypsum: A single-crystal X-ray study<br>
Note: P = 0.0001 GPa<br>
;<br>
_database_code_amcsd 0004651<br>
_chemical_compound_source 'Valle di Caramanico, Abruzzo, Italy'<br>
_chemical_formula_sum 'Ca S O6 H4'<br>
_cell_length_a 6.277<br>
_cell_length_b 15.181<br>
_cell_length_c 5.672<br>
_cell_angle_alpha 90<br>
_cell_angle_beta 114.11<br>
_cell_angle_gamma 90<br>
_cell_volume 493.340<br>
_exptl_crystal_density_diffrn 2.318<br>
_symmetry_space_group_name_H-M 'C 1 2/c 1'<br>
loop_<br>
_space_group_symop_operation_xyz<br>
'x,y,z'<br>
'1/2+x,1/2+y,z'<br>
'x,-y,1/2+z'<br>
'1/2+x,1/2-y,1/2+z'<br>
'-x,y,1/2-z'<br>
'1/2-x,1/2+y,1/2-z'<br>
'-x,-y,-z'<br>
'1/2-x,1/2-y,-z'<br>
loop_<br>
_atom_site_label<br>
_atom_site_fract_x<br>
_atom_site_fract_y<br>
_atom_site_fract_z<br>
_atom_site_U_iso_or_equiv<br>
Ca 0.00000 0.17050 0.25000 0.01170<br>
S 0.00000 0.32727 0.75000 0.00990<br>
O 0.08319 0.27218 0.59103 0.01690<br>
O 0.19997 0.38195 0.91298 0.01690<br>
O -0.20823 0.06826 -0.07831 0.02410<br>
H -0.25800 0.08700 -0.23400 0.03300<br>
H -0.24400 0.02000 -0.07700 0.04400<br>
<br>
<br>
<br>
<br>
<br>
Listed below is the resultant QE file<br>
<br>
! Generated by using cif2qe Version 1.2 - Date: Wed Apr 13 21:35:09 CST 2016<br>
! _symmetry_space_group_name_H-M =<br>
! _symmetry_Int_Tables_number =<br>
! _symmetry_cell_setting =<br>
! a=6.277 b=15.181 c=5.672 alpha=90 beta=114.11 gamma=90<br>
! Found by cif2qe: lattice = monoclinic Space group = ibrav = 0<br>
!<br>
!<br>
! Symmetry found:<br>
! 1 x,y,z [x] [y] [z]<br>
! 2 1/2+x,1/2+y,z [1/2+x] [1/2+y] [z]<br>
! 3 x,-y,1/2+z [x] [-y] [1/2+z]<br>
! 4 1/2+x,1/2-y,1/2+z [1/2+x] [1/2-y] [1/2+z]<br>
! 5 -x,y,1/2-z [-x] [y] [1/2-z]<br>
! 6 1/2-x,1/2+y,1/2-z [1/2-x] [1/2+y] [1/2-z]<br>
! 7 -x,-y,-z [-x] [-y] [-z]<br>
! 8 1/2-x,1/2-y,-z [1/2-x] [1/2-y] [-z]<br>
&CONTROL<br>
title = 'AMS_DATA-0.0001GPa'<br>
calculation = 'relax'<br>
restart_mode = 'from_scratch'<br>
outdir = './1'<br>
pseudo_dir = '../PP/atompaw'<br>
prefix = 'AMS_DATA-0.0001GPa'<br>
disk_io = 'none'<br>
verbosity = 'default'<br>
etot_conv_thr = 0.0001<br>
forc_conv_thr = 0.001<br>
nstep = 400<br>
tstress = .true.<br>
tprnfor = .true.<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
nat = 0<br>
ntyp = 0<br>
ecutwfc = 60<br>
ecutrho = 480<br>
vdw_corr = 'xdm'<br>
xdm_a1 = 1.2153<br>
xdm_a2 = 2.3704<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 200<br>
conv_thr = 1.0D-7<br>
diago_thr_init = 1e-4<br>
startingpot = 'atomic'<br>
startingwfc = 'atomic'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.5<br>
mixing_ndim = 8<br>
diagonalization = 'david'<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
<br>
ATOMIC_POSITIONS crystal<br>
<br>
K_POINTS automatic<br>
2 1 3 0 0 0<br>
<br>
<br>
<br>
--<br>
Tsung-Lung Li, Ph. D.<br>
Professor<br>
Department of Electrophysics<br>
National Chia-Yi University<br>
300 Hsueh-Fu Road, Chiayi 60004, Taiwan<br>
Phone: 886-5-2717904. FAX: 886-5-2717909.<br>
<a href="mailto:E-mail%3Aquantum@mail.ncyu.edu.tw">E-mail:quantum@mail.ncyu.edu.tw</a><br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</div>