How about changing your "prefix", in &control, or clean "outdir", in &control, too, before a new calculation?
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-28 23:04:05,"J?rg Buchwald" <joerg.buchwald at iom-leipzig.de> wrote: >Hi, >to get the shear modulus i performed some simulations with a monoclinic >silicon lattice. I simulated with different angles. >For celldm(4)=0.004 or celldm(4)=0.002 it works, but if i set >celldm(4)=0.003 i get the following error > >-- >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from davcio : error # 99 > error while reading from file > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from davcio : error # 99 > error while reading from file > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... >-- >an here is my input file: >-- >&control > calculation='scf' > prefix='silicon', > pseudo_dir='/home/joerg/espresso-4.3.1/pseudo' > outdir = '/home/joerg/scratch', > tstress=.true. > disk_io='none' > / > &system > ibrav= 12, celldm(1) =10.334309, celldm(2)=1.0, celldm(3)=1.00, > celldm(4)=0.003, nat= 8, ntyp= 1, ecutwfc = 50.0,ecutrho=500.0 > / > &electrons > diagonalization='cg' > mixing_mode='plain' > / > &ions > / > &cell > / >ATOMIC_SPECIES > Si 28.086 Si.pbe-n-van.UPF >ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.25 0.25 > Si 0.50 0.50 0.00 > Si 0.75 0.75 0.25 > Si 0.50 0.00 0.50 > Si 0.75 0.25 0.75 > Si 0.00 0.50 0.50 > Si 0.25 0.75 0.75 >K_POINTS automatic > 15 15 15 0 0 0 >-- >Do you have any idea what the problem could be? >Thx, >J?rg > >-- >J?rg Buchwald >Leibniz-Institut fuer Oberflaechenmodifizierung e.V. >Permoserstrasse 15 >04318 Leipzig >GERMANY >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110729/2ed55bd7/attachment.htm
