This is my output: ! Generated by using cif2qe Version 1.2 - Date: Sat Feb 11 10:37:37 CET 2017 ! _symmetry_space_group_name_H-M = 'P ! _symmetry_Int_Tables_number = 115 ! _symmetry_cell_setting = tetragonal ! a=6.926 b=6.926 c=6.41 alpha=90 beta=90 gamma=90 ! Found by cif2qe: lattice = tetragonal Space group = P-4m2 ibrav = 6 ! ! ! Symmetry found: ! 1 +x,+y,+z [+x] [+y] [+z] ! 2 -y,+x,-z [-y] [+x] [-z] ! 3 -x,-y,+z [-x] [-y] [+z] ! 4 +y,-x,-z [+y] [-x] [-z] ! 5 -x,+y,+z [-x] [+y] [+z] ! 6 +y,+x,-z [+y] [+x] [-z] ! 7 +x,-y,+z [+x] [-y] [+z] ! 8 -y,-x,-z [-y] [-x] [-z] &CONTROL title = 'tt' calculation = 'relax' restart_mode = 'from_scratch' outdir = './1' pseudo_dir = '../PP/atompaw' prefix = 'tt' 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 = 15 ntyp = 2 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 O 15.9994000000 O.pw86pbe-n-kjpaw_psl.1.0.0.UPF Si 28.0855000000 Si.pw86pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal O 0.18980000000000 0.00000000000000 0.35500000000000 O -0.00000000000000 0.18980000000000 0.64500000000000 O 0.81020000000000 -0.00000000000000 0.35500000000000 O 0.00000000000000 0.81020000000000 0.64500000000000 O 0.18970000000000 0.18970000000000 0.00000000000000 O 0.81030000000000 0.18970000000000 -0.00000000000000 O 0.81030000000000 0.81030000000000 0.00000000000000 O 0.18970000000000 0.81030000000000 -0.00000000000000 O 0.50000000000000 0.00000000000000 0.11830000000000 O -0.00000000000000 0.50000000000000 0.88170000000000 Si 0.26790000000000 0.00000000000000 0.11840000000000 Si -0.00000000000000 0.26790000000000 0.88160000000000 Si 0.73210000000000 -0.00000000000000 0.11840000000000 Si 0.00000000000000 0.73210000000000 0.88160000000000 Si 0.00000000000000 0.00000000000000 0.50000000000000 K_POINTS automatic 2 2 2 0 0 0 CELL_PARAMETERS bohr 13.08824313873762 0.00000000000000 0.00000000000000 0.00000000000000 13.08824313873762 0.00000000000000 0.00000000000000 0.00000000000000 12.11314445846205 2017-02-11 9:31 GMT+01:00 Carlo Nervi <carlo.ne...@unito.it>: > This is a problem of awk. Make sure you are using gawk version 4 or newer.. > > HTH, > > Carlo > > 2017-02-11 2:41 GMT+01:00 William Joseph Ivan DeBenedetti < > wj...@cornell.edu>: > >> Dear QE Users, >> >> I am attempting to convert a crystallographic information file using the >> cif2qe.sh shell, I am getting some errors which I could not find in the >> previous PW_forum, which are also not in the cif nor shell file. >> >> Commands I have used: ./cif2qe.sh [filename] and ./cif2qe.sh [filename] > >> [filename].in >> >> cif2qe.sh Version 1.2 >> Bash Version : 3.2.57(1)-release >> QE version 6.0 >> Macbook Pro i7 using iFort (2017) and MPICH 3.2 >> >> This is the error I am receiving: >> >> Williams-MacBook-Pro-2:tools WJIDeBenedetti$ ./cif2qe.sh EDI >> awk: syntax error at source line 27 >> context is >> >>> KeyW[0][ <<< 1] ="_cell_length_a"; KeyW[1][1]="" >> awk: illegal statement at source line 28 >> awk: illegal statement at source line 28 >> >> >> The following is the crystallographic information file: >> >> data_EDI >> #*********************************************************** >> *************** >> # >> # CIF taken from the IZA-SC Database of Zeolite Structures >> # Ch. Baerlocher and L.B. McCusker >> # Database of Zeolite Structures: http://www.iza-structure.org/databases/ >> # >> # All data on this site have been placed in the public domain. >> # If you use this work in a scientific publication, you are obligated to >> # cite its origin. >> # >> # The atom coordinates and the cell parameters were optimized with DLS76 >> # assuming a pure SiO2 composition. >> # >> #*********************************************************** >> *************** >> >> _cell_length_a 6.9260(0) >> _cell_length_b 6.9260(0) >> _cell_length_c 6.4100(0) >> _cell_angle_alpha 90.0000(0) >> _cell_angle_beta 90.0000(0) >> _cell_angle_gamma 90.0000(0) >> >> _symmetry_space_group_name_H-M 'P -4 m 2' >> _symmetry_Int_Tables_number 115 >> _symmetry_cell_setting tetragonal >> >> loop_ >> _symmetry_equiv_pos_as_xyz >> '+x,+y,+z' >> '-y,+x,-z' >> '-x,-y,+z' >> '+y,-x,-z' >> '-x,+y,+z' >> '+y,+x,-z' >> '+x,-y,+z' >> '-y,-x,-z' >> >> loop_ >> _atom_site_type_symbol >> _atom_site_type_symbol >> _atom_site_fract_x >> _atom_site_fract_y >> _atom_site_fract_z >> O1 O 0.1898 0.0000 0.3550 >> O2 O 0.1897 0.1897 0.0000 >> O3 O 0.5000 0.0000 0.1183 >> T1 Si 0.2679 0.0000 0.1184 >> T2 Si 0.0000 0.0000 0.5000 >> >> I have tried a few other CIFs from other databases with no luck. Has >> anyone else experienced this? >> >> Many thanks, >> >> Will DeBenedetti >> Cornell University >> >> >> _______________________________________________ >> 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 <+39%20011%20670%207855> - Dipartimento di > Chimica, via > P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/ > > -- ------------------------------------------------------------ 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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