Sorry, but I have new problems. I have numbered the output to clearly talk about it:
1&CONTROL 2 title = 'rutile1' 3 calculation = 'relax' 4 restart_mode = 'from_scratch' 5 outdir = './1' 6 pseudo_dir = '../PP/atompaw' 7 prefix = 'rutile1' 8 disk_io = 'none' 9 verbosity = 'default' 10 etot_conv_thr = 0.00001 11 forc_conv_thr = 0.0001 12 nstep = 680 13 tstress = .true. 14 tprnfor = .true. 15 / 16 &SYSTEM 17 ibrav = 0 18 nat = 0 19 ntyp = 1 20 ecutwfc = 60 21 ecutrho = 600 22! london = .true. 23 / 24 &ELECTRONS 25 electron_maxstep = 200 26 conv_thr = 1.0D-7 27 diago_thr_init = 1e-4 28 startingpot = 'atomic' 29 startingwfc = 'atomic' 30 mixing_mode = 'plain' 31 mixing_beta = 0.5 32 mixing_ndim = 8 33 diagonalization = 'david' 34 / 35&IONS 36 ion_dynamics = 'bfgs' 37 / 38 39 40 ATOMIC_SPECIES 41 0.0000000000 .pbe-van_ak.UPF 42 43 ATOMIC_POSITIONS crystal 44 45 K_POINTS automatic 46 5 5 8 0 0 0 47 48 49 CELL_PARAMETERS 50 8.680891628420765 0.000000000000000 0.000000000000000 51 0.000000000000001 8.680891628420765 0.000000000000000 52 0.000000000000000 0.000000000000000 5.590036668211679 1- at line 41 atomic symbols have not been shown (similar to lorenzo's output) 2- at line 44, positions have not been printed (contrary to lorenzo's output) 3- I think in rutile, we should have 6 atoms in cell, but lorenzo's output has 4 atoms without symbols. Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Wed, 1/8/14, Carlo Nervi <carlo.nervi at unito.it> wrote: Subject: Re: [Pw_forum] Error in converting CIF to QE by "cif2qe.sh" To: pw_forum at pwscf.org Date: Wednesday, January 8, 2014, 3:44 AM Hi David, it seems that in the line containing _Symmetry_equiv_pos_as_xyz it does not recognize the three necessary parameters. Have a look of the original .cif file and if there is only spaces after _Symmetry_equiv_pos_as_xyz just delete the line. In any cases, Lorenzo succeed in using the conversion, so maybe it is again a problem related with your version og awk. Preferabily please use gawk (gnu awk). Regards, ??? Carlo Il 08/01/2014 8.56, David Foster ha scritto: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ Prof. Carlo Nervi carlo.nervi at unito.it? Tel:+39 0116707507/8 Fax: +39 0116707855? ? ? -? ? ? Dipartimento di Chimica, via P. Giuria 7, 10125 Torino, Italy.? ? http://lem.ch.unito.it/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
