In the scf calculation you have "mg2Ge" as prefix and in the bands calculation you use "mg2sGe"... Shouldn't those be the same?
Thomas On 02/27/2014 11:14 AM, kulwinder kaur wrote: > 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 -- Dr. rer. nat. Thomas Brumme Institut de Min?ralogie, de Physique des Mat?riaux, et de Cosmochimie Sorbonne Universit?s - UPMC Univ Paris 06 4 Place Jussieu 75005 Paris Tel: +33 (0) 1 442 77204 email: Thomas.Brumme at impmc.upmc.fr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140227/ee41fcc1/attachment.html
