Hello, the problem is related to your cif input file. Instead of "_atom_site_label" you should have "_atom_site_type_symbol" because the label could be any strings...
HTH, Carlo 2016-04-13 18:14 GMT+02:00 Tsung-Lung Li <quan...@mail.ncyu.edu.tw>: > 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:quan...@mail.ncyu.edu.tw > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ 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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