Thanks a lot
Romain From: [email protected] [mailto:[email protected]] On Behalf Of Carlo Nervi Sent: Dienstag, 10. Februar 2015 20:48 To: PWSCF Forum Subject: Re: [Pw_forum] cif2qe problem of conversion 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 <[email protected]>: 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 <tel:%2B49%280%29208%2F306-2369> eMail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum -- ------------------------------------------------------------ Prof. Carlo Nervi [email protected] 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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