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