Dear Paolo Thank you for reply. I upgrade the file to 5th version.
I installed gawk 4. Now, I recieve this error: Error in _Symmetry_equiv_pos_as_xyz. Number of fields !=3: [1]= [2]= [3]= D: Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Tue, 1/7/14, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: Subject: Re: [Pw_forum] Error in converting CIF to QE by "cif2qe.sh" To: pw_forum at pwscf.org Date: Tuesday, January 7, 2014, 2:11 PM This is the header of the last version. Note the fourth line: --- #? Version 0.5? Date: 02-Oct-2013 #? Version 0.4? Date: 12 Jun 2013 #? Version 0.3? Date: 15 Nov 2012 # tested with GNU awk v.4 - may not work with earlier versions --- P. On Tue, 2014-01-07 at 07:08 -0800, David Foster wrote: > I will download new version and try. > > I work on Debian 7.0 which "mwak" has been installed on it. Do I need to install "gawk" on it. > > > Regards > > David Foster > > Ph.D. Student of Chemistry > > -------------------------------------------- > On Tue, 1/7/14, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote: > >? Subject: Re: [Pw_forum] Error in converting CIF to QE by "cif2qe.sh" >? To: "PWSCF Forum" <pw_forum at pwscf.org> >? Date: Tuesday, January 7, 2014, 5:45 AM >? >? On 01/07/2014 01:18 PM, David Foster >? wrote:> Dear Users, >? > I used cif2qe.sh shell in PW/tools directory to convert >? rutile.cif to >? >? It works for me, I get the following output. >? >? How do you run the code, and which version of bash and awk >? do you have? Did you change anything in the script? >? > >? best regards >? >? &CONTROL >? ? ? ? ? ? ? ??? >? ? ? ???title = 'rutile' >? ? ? ? ? ? ??? >? ???calculation = 'relax' >? ? ? ? ? ? ? ??? >? restart_mode = 'from_scratch' >? ? ? ? ? ? ? ??? >? ? ? ? outdir = './1' >? ? ? ? ? ? ? ??? >? ? pseudo_dir = '../PP/atompaw' >? ? ? ? ? ? ? ??? >? ? ? ? prefix = 'caz' >? ? ? ? ? ? ? ??? >? ? ???disk_io = 'none' >? ? ? ? ? ? ? ??? >? ???verbosity = 'default' >? ? ? ? ? ??? >? ???etot_conv_thr = 0.00001 >? ? ? ? ? ??? >? ???forc_conv_thr = 0.0001 >? ? ? ? ? ? ? ??? >? ? ? ???nstep = 680 >? ? ? ? ? ? ? ??? >? ? ???tstress = .true. >? ? ? ? ? ? ? ??? >? ? ???tprnfor = .true. >???/ >???&SYSTEM >? ? ? ? ? ? ? ??? >? ? ? ???ibrav = 0 >? ? ? ? ? ? ? ??? >? ? ? ? ???nat = 4 >? ? ? ? ? ? ? ??? >? ? ? ? ? ntyp = 1 >? ? ? ? ? ? ? ??? >? ? ???ecutwfc = 60 >? ? ? ? ? ? ? ??? >? ? ???ecutrho = 600 >? !? ? ? ? ? ? ??? >? ? ? ? london = .true. >???/ >???&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 >? ? ? ? ???0.0000000000 >? .pbe-van_ak.UPF >? >? ATOMIC_POSITIONS crystal >? ? ? ???0.000000000000000 >? ???0.000000000000000 >? ???0.000000000000000 >? ? ? ???0.305300000000000 >? ???0.305300000000000 >? ???0.000000000000000 >? ? ? ???0.500000000000000 >? ???0.500000000000000 >? ???0.500000000000000 >? ? ? ???0.805300000000000 >? ???0.194700000000000 >? ???0.500000000000000 >? >? K_POINTS automatic >? 5? 5? 8???0 0 0 >? > >? CELL_PARAMETERS >? ? ? 8.680891628420765 >? ???0.000000000000000 >? ???0.000000000000000 >? ? ? 0.000000000000001 >? ???8.680891628420765 >? ???0.000000000000000 >? ? ? 0.000000000000000 >? ???0.000000000000000 >? ???5.590036668211679 >? > > > >? -- Dr. Lorenzo Paulatto >? IdR @ IMPMC -- CNRS & Universit? Paris 6 >? +33 (0)1 44 275 084 / skype: paulatz >? http://www-int.impmc.upmc.fr/~paulatto/ >? 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris >? C?dex 05 >? > >? -----Inline Attachment Follows----- >? >? _______________________________________________ >? Pw_forum mailing list >? Pw_forum at pwscf.org >? http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
