BTW, your cutoffs are larger than what I would have expected. Are you sure you really need them to converge your calculations? Guido
On 06/28/2012 12:19 AM, Gulcin Kucukdalyan wrote: > Below is my input and output file: > > INpiut: > > # self-consistent calculation > cat > gli.scf.in <http://gli.scf.in> << EOF > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='gli', > pseudo_dir = '$PSEUDO_DIR/', > outdir='$TMP_DIR/' > / > &system > ibrav= 4, celldm(1) =8.0777, celldm(3)=0.83305, nat= 7, ntyp= 2, > ecutwfc =60.0, > ecutrho = 500.0 > occupations='smearing', smearing='methfessel-paxton', degauss=0.02 > / > &electrons > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-7 > / > ATOMIC_SPECIES > C 12.0107 C.pz-rrkjus.UPF > Li 6.9142 Li.pz-n-vbc.UPF > ATOMIC_POSITIONS > C -0.000169177 -0.000292351 0.000000000 > C 0.333413183 -0.000292351 0.000000000 > C 0.500204479 0.288597992 0.000000000 > C 0.333413183 0.577488334 0.000000000 > C -0.000169177 0.577488334 0.000000000 > C -0.166960373 0.288597992 0.000000000 > Li 0.166621953 0.288597992 0.416524683 > K_POINTS AUTOMATIC > 5 5 6 0 0 0 > EOF -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
