Dear Saeedeh, your input has two problems: 1) & control -->> write it without space &control 2) nqx1 = 1nq , nqx2=1nq ...-->> nqx1=1
cheers Layla 2012/9/3 Saeedeh S Ravandi <sxr109320 at utdallas.edu> > Dear Layala , > > Thanks for running EXX , my question wasnt about si , I was wondering if > the molecules in your examples are working or not ? > > Do you have any idea, why , I am keep getting this error (as my input file > , I am following the example) : This is the error" > > from read-namelists : error # 88 > reading namelists control > > > > > MY INPUT FILE : > > & control > > calculation='scf' > restart_mode= 'from_scratch' > prefix= ' InAs' > pseudo_dir= '$PSEUDO_DIR/' > outdir= '$TMP_DIR/' > / > &system > ibrav =2, celldm(1) =11.389792, nat=2, ntyp=2 , nbnd=16, > input_dft='hse', nqx1=1nq, nqx2=1nq, nqx3=1nq, ecutwft=18.0, > x_gamma_extrapolation = ".TRUE." > / > &electrons > mixing_beta = 0.7D0 > / > ATOMIC_SPECIES > In 114.818 In.pz-bhs.UPF > As 74.92160 As.pz-bhs.UPF > ATOMIC_POSITIONS > In 0.00 0.00 0.00 > As 0.25 0.25 0.25 > K_POINTS automatic > 3 3 3 0 0 0 > > > > > > > > Best Regards, > Saeedeh Ravandi > _______________________________________________ > 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/20120903/30b6486c/attachment.htm