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