As already pointed out, try first to use the new and latest version of cif2qe.sh As general rule, pay attention to any residual CR/LF from Windows text file, they can scramble the logic of cif2qe.sh Carlo
2015-02-10 17:10 GMT+01:00 <mo...@mpi-muelheim.mpg.de>: > Dear users, > > > > I would like to convert a cif file to a QE file using cif2qe.sh shell, > nevertheless I have a problem in the conversion, I have no ATOMIC_POSITIONS > in my output file (see below). > > > > I am using espresso-5.1.1 with GNU Awk 4.0.1, and bash version 4.3.11 > > > > I run the code with ./cif2qe.sh (-i or –s or nothing) myfilecif > > > > *Here is my cif:* > > > > _symmetry_cell_setting 'Cubic' > > _symmetry_Int_Tables_nummber 218 > > _symmetry_space_group_name_H-M 'P -43n' > > _symmetry_space_group_name_Hall 'P -4n 2 3' > > _cell_length_a 15.2916(3) > > _cell_length_b 15.2916(3) > > _cell_length_c 15.2916(3) > > _cell_angle_alpha 90.00000 > > _cell_angle_beta 90.00000 > > _cell_angle_gamma 90.00000 > > > > loop_ > > _symmetry_equiv_pos_as_xyz > > x,y,z > > x,-y,-z > > -x,y,-z > > -x,-y,z > > y,z,x > > -y,-z,x > > y,-z,-x > > -y,z,-x > > z,x,y > > -z,x,-y > > -z,-x,y > > z,-x,-y > > y+1/2,x+1/2,z+1/2 > > -y+1/2,x+1/2,-z+1/2 > > y+1/2,-x+1/2,-z+1/2 > > -y+1/2,-x+1/2,z+1/2 > > z+1/2,y+1/2,x+1/2 > > -z+1/2,-y+1/2,x+1/2 > > -z+1/2,y+1/2,-x+1/2 > > z+1/2,-y+1/2,-x+1/2 > > x+1/2,z+1/2,y+1/2 > > x+1/2,-z+1/2,-y+1/2 > > -x+1/2,-z+1/2,y+1/2 > > -x+1/2,z+1/2,-y+1/2 > > > > loop_ > > _atom_site_type_symbol > > _atom_site_fract_x > > _atom_site_fract_y > > _atom_site_fract_z > > Cs 0.3416 0.1369 0.0732 > > Cs 0.83263 0.16737 0.16737 > > Al 0.25000 0.50000 0.00000 > > H 0.25000 0.50000 0.11116 > > H 0.36116 0.50000 0.00000 > > > > #END > > > > *I obtain the following output:* > > > > ! Generated by using cif2qe Version - Date: mar. févr. 10 16:00:47 CET > 2015 > > ! _symmetry_space_group_name_H-M = > > ! _symmetry_Int_Tables_number = > > ! _symmetry_cell_setting = Cubic > > ! a=15.2916 b=15.2916 c=15.2916 alpha=90 beta=90 gamma=90 > > ! Found by cif2qe: lattice = cubic Space group = ibrav = 0 > > ! > > ! > > ! Symmetry found: > > &CONTROL > > title = 'Test2' > > calculation = 'relax' > > restart_mode = 'from_scratch' > > outdir = './1' > > pseudo_dir = '../PP/atompaw' > > prefix = 'Test2' > > 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 = 50 > > ecutrho = 400 > > london = .true. > > london_s6 = 0.75 > > / > > &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 > > 1 1 1 0 0 0 > > > > CELL_PARAMETERS > > 28.896936006399102 0.000000000000000 0.000000000000000 > > 0.000000000000002 28.896936006399102 0.000000000000000 > > 0.000000000000002 0.000000000000000 28.896936006399102 > > > > Any idea ??? > > > > I have exactly the same problem with other files. > > > > Thank you very much for your help. > > > > Sincerely, > > > > Romain > > > > > ------------------------------ > > Dr. Romain Moury > > Research Group of Prof. Dr. Ferdi Schüth > > Department of Heterogeneous Catalysis > > Max-Planck-Institut für Kohlenforschung > > Kaiser-Wilhelm-Platz 1 > > D-45470 Mülheim an der Ruhr > > phone: +49(0)208/306-2369 > > eMail: mo...@mpi-muelheim.mpg.de > > > > > > _______________________________________________ > 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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