And I run as follows: ./cif2qe.sh rutile
without .cif 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
