The ?prefix? values are different for the ?scf? and ?bands? calculations. The error message simply says that the code does not find what expects.
Good luck! Juanjo Juan J. Mel?ndez Associate Professor Department of Physics ? University of Extremadura Avda. de Elvas, s/n 06006 Badajoz (Spain) Phone: +34 924 28 96 55 Fax: +34 924 28 96 51 Email: melendez at unex.es Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html From: kulwinder kaur Sent: Thursday, February 27, 2014 11:14 AM To: pw_forum at pwscf.org Subject: [Pw_forum] regarding 'bands' calculation hello i am doing Mg2Ge calculation. 'scf' calculation done well but when i run 'bands' calculation. this error occur %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine setup (3): STOP 2 problem reading ef from file temp/mg2sGe.save %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... i am also pasting both input files (scf calculation) &control calculation = 'scf' restart_mode='from_scratch', prefix='mg2Ge', pseudo_dir = '.' outdir='temp' verbosity= 'high' wf_collect=.true. / &system ibrav= 2, celldm(1) =12.056451807, nat= 3, ntyp= 2, ecutwfc =75.D0, nbnd=8,occupations='smearing', degauss=0.003, smearing='gaussian', / &electrons conv_thr = 1.D-10 mixing_beta = 0.7 diago_full_acc=.true. / ATOMIC_SPECIES Mg 24.30 Mg.pbe-mt_fhi.UPF Ge 72.63 Ge.pbe-mt_fhi.UPF K_POINTS (automatic) 4 4 4 1 1 1 ATOMIC_POSITIONS (alat) Ge 0.0000000 0.00000000 0.00000000 Mg 0.2500000 0.25000000 0.25000000 Mg 0.2500000 0.25000000 0.75000000 (bands calculation) &control calculation = 'bands' restart_mode='from_scratch' prefix= 'mg2sGe' pseudo_dir = '.' outdir='temp' verbosity= 'high' wf_collect=.true. / &system ibrav= 2, celldm(1) =12.056451807, nat= 3, ntyp= 2, ecutwfc =75.D0, nbnd=8, / &electrons conv_thr = 1.D-10 mixing_beta = 0.7 diago_full_acc=.true. / ATOMIC_SPECIES Mg 24.30 Mg.pbe-mt_fhi.UPF Ge 72.63 Ge.pbe-mt_fhi.UPF K_POINTS (tpiba_b) 4 0.0 0.0 0.0 50 0.5 0.0 0.5 50 0.5 0.5 0.5 50 0.5 0.25 0.75 50 ATOMIC_POSITIONS (alat) Ge 0.0000000 0.00000000 0.00000000 Mg 0.2500000 0.25000000 0.25000000 Mg 0.2500000 0.25000000 0.75000000 please tell me where is problem in my input file. Regards kulwinder kaur physics department panjab university chandigarh (india) -------------------------------------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum --- Este mensaje no contiene virus ni malware porque la protecci?n de avast! Antivirus est? activa. http://www.avast.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140227/dade249c/attachment.html
