<div dir="ltr">This is my output:<div><div>! Generated by using cif2qe Version 1.2 - Date: Sat Feb 11 10:37:37 CET 2017</div><div>! _symmetry_space_group_name_H-M = 'P</div><div>! _symmetry_Int_Tables_number = 115</div><div>! _symmetry_cell_setting = tetragonal</div><div>! a=6.926 b=6.926 c=6.41 alpha=90 beta=90 gamma=90</div><div>! Found by cif2qe: lattice = tetragonal Space group = P-4m2 ibrav = 6</div><div>!</div><div>!</div><div>! Symmetry found:</div><div>! 1 +x,+y,+z [+x] [+y] [+z]</div><div>! 2 -y,+x,-z [-y] [+x] [-z]</div><div>! 3 -x,-y,+z [-x] [-y] [+z]</div><div>! 4 +y,-x,-z [+y] [-x] [-z]</div><div>! 5 -x,+y,+z [-x] [+y] [+z]</div><div>! 6 +y,+x,-z [+y] [+x] [-z]</div><div>! 7 +x,-y,+z [+x] [-y] [+z]</div><div>! 8 -y,-x,-z [-y] [-x] [-z]</div><div>&CONTROL</div><div> title = 'tt'</div><div> calculation = 'relax'</div><div> restart_mode = 'from_scratch'</div><div> outdir = './1'</div><div> pseudo_dir = '../PP/atompaw'</div><div> prefix = 'tt'</div><div> disk_io = 'none'</div><div> verbosity = 'default'</div><div> etot_conv_thr = 0.0001</div><div> forc_conv_thr = 0.001</div><div> nstep = 400</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> /</div><div> &SYSTEM</div><div> ibrav = 0</div><div> nat = 15</div><div> ntyp = 2</div><div> ecutwfc = 60</div><div> ecutrho = 480</div><div> vdw_corr = 'xdm'</div><div> xdm_a1 = 1.2153</div><div> xdm_a2 = 2.3704</div><div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1.0D-7</div><div> diago_thr_init = 1e-4</div><div> startingpot = 'atomic'</div><div> startingwfc = 'atomic'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.5</div><div> mixing_ndim = 8</div><div> diagonalization = 'david'</div><div> /</div><div>&IONS</div><div> ion_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> O 15.9994000000 O.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div> Si 28.0855000000 Si.pw86pbe-n-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div> O 0.18980000000000 0.00000000000000 0.35500000000000</div><div> O -0.00000000000000 0.18980000000000 0.64500000000000</div><div> O 0.81020000000000 -0.00000000000000 0.35500000000000</div><div> O 0.00000000000000 0.81020000000000 0.64500000000000</div><div> O 0.18970000000000 0.18970000000000 0.00000000000000</div><div> O 0.81030000000000 0.18970000000000 -0.00000000000000</div><div> O 0.81030000000000 0.81030000000000 0.00000000000000</div><div> O 0.18970000000000 0.81030000000000 -0.00000000000000</div><div> O 0.50000000000000 0.00000000000000 0.11830000000000</div><div> O -0.00000000000000 0.50000000000000 0.88170000000000</div><div>Si 0.26790000000000 0.00000000000000 0.11840000000000</div><div>Si -0.00000000000000 0.26790000000000 0.88160000000000</div><div>Si 0.73210000000000 -0.00000000000000 0.11840000000000</div><div>Si 0.00000000000000 0.73210000000000 0.88160000000000</div><div>Si 0.00000000000000 0.00000000000000 0.50000000000000</div><div><br></div><div>K_POINTS automatic</div><div>2 2 2 0 0 0</div><div><br></div><div>CELL_PARAMETERS bohr</div><div> 13.08824313873762 0.00000000000000 0.00000000000000</div><div> 0.00000000000000 13.08824313873762 0.00000000000000</div><div> 0.00000000000000 0.00000000000000 12.11314445846205</div><div><br></div><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-02-11 9:31 GMT+01:00 Carlo Nervi <span dir="ltr"><<a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">This is a problem of awk. Make sure you are using gawk version 4 or newer..<div><br></div><div>HTH,</div><div><br></div><div>Carlo</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">2017-02-11 2:41 GMT+01:00 William Joseph Ivan DeBenedetti <span dir="ltr"><<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<div style="word-wrap:break-word">
<div>Dear QE Users,</div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>Commands I have used: ./cif2qe.sh [filename] and ./cif2qe.sh [filename] > [filename].in</div>
<div><br>
</div>
<div><font face="Menlo">cif2qe.sh Version 1.2</font></div>
<div><font face="Menlo">Bash Version : <span style="font-size:11px;background-color:rgb(255,255,255)">3.2.57(1)-release</span></font></div>
<div><span style="font-size:11px;background-color:rgb(255,255,255)"><font face="Menlo">QE version 6.0</font></span></div>
<div><span style="font-size:11px;background-color:rgb(255,255,255)"><font face="Menlo">Macbook Pro i7 using iFort (2017) and MPICH 3.2</font></span></div>
<div><br>
</div>
<div>This is the error I am receiving:</div>
<div><br>
</div>
<div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">Williams-MacBook-Pro-2:tools WJIDeBenedetti$ ./cif2qe.sh EDI</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">awk: syntax error at source line 27</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> context is</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"><span class="m_2841701775349186051m_6209550642531579868Apple-tab-span" style="white-space:pre-wrap"></span>>>> KeyW[0][ <<< 1] ="_cell_length_a"; KeyW[1][1]="" </span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">awk: illegal statement at source line 28</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">awk: illegal statement at source line 28</span></div>
</div>
<div><span style="font-variant-ligatures:no-common-ligatures"><br>
</span></div>
<div><br>
<div>The following is the crystallographic information file:</div>
<div><br>
</div>
<div>
<div>data_EDI</div>
<div>#*****************************<wbr>******************************<wbr>***************</div>
<div>#</div>
<div># CIF taken from the IZA-SC Database of Zeolite Structures</div>
<div># Ch. Baerlocher and L.B. McCusker</div>
<div># Database of Zeolite Structures: <a href="http://www.iza-structure.org/databases/" target="_blank">
http://www.iza-structure.org/d<wbr>atabases/</a></div>
<div>#</div>
<div># All data on this site have been placed in the public domain.</div>
<div># If you use this work in a scientific publication, you are obligated to</div>
<div># cite its origin.</div>
<div>#</div>
<div># The atom coordinates and the cell parameters were optimized with DLS76</div>
<div># assuming a pure SiO2 composition.</div>
<div>#</div>
<div>#*****************************<wbr>******************************<wbr>***************</div>
<div><br>
</div>
<div>_cell_length_a 6.9260(0)</div>
<div>_cell_length_b 6.9260(0)</div>
<div>_cell_length_c 6.4100(0)</div>
<div>_cell_angle_alpha 90.0000(0)</div>
<div>_cell_angle_beta 90.0000(0)</div>
<div>_cell_angle_gamma 90.0000(0)</div>
<div><br>
</div>
<div>_symmetry_space_group_name_H-M 'P -4 m 2'</div>
<div>_symmetry_Int_Tables_number 115</div>
<div>_symmetry_cell_setting tetragonal</div>
<div><br>
</div>
<div>loop_</div>
<div>_symmetry_equiv_pos_as_xyz</div>
<div>'+x,+y,+z'</div>
<div>'-y,+x,-z'</div>
<div>'-x,-y,+z'</div>
<div>'+y,-x,-z'</div>
<div>'-x,+y,+z'</div>
<div>'+y,+x,-z'</div>
<div>'+x,-y,+z'</div>
<div>'-y,-x,-z'</div>
<div><br>
</div>
<div>loop_</div>
<div>_atom_site_type_symbol</div>
<div>_atom_site_type_symbol</div>
<div>_atom_site_fract_x</div>
<div>_atom_site_fract_y</div>
<div>_atom_site_fract_z</div>
<div> O1 O 0.1898 0.0000 0.3550</div>
<div> O2 O 0.1897 0.1897 0.0000</div>
<div> O3 O 0.5000 0.0000 0.1183</div>
<div> T1 Si 0.2679 0.0000 0.1184</div>
<div> T2 Si 0.0000 0.0000 0.5000</div>
</div>
<div><br>
</div>
<div>I have tried a few other CIFs from other databases with no luck. Has anyone else experienced this?</div>
<div><br>
</div>
<div>Many thanks,</div>
<div><br>
</div>
<div>
<div>Will DeBenedetti</div>
<div>Cornell University</div>
</div>
<br>
</div>
</div>
<br></div></div>______________________________<wbr>_________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><span class="HOEnZb"><font color="#888888"><br></font></span></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div class="m_2841701775349186051gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><pre>------------------------------<wbr>------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: <a href="tel:+39%20011%20670%207855" value="+390116707855" target="_blank">+39 0116707855</a> - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</font></span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</div>