in the files scf.in and nscf.in always use wf_collect=.true. in &CONTROL section
On 7/30/14, ashkan shekaari <shekaari at gmail.com> wrote: > meanwhile , espresso is weak in optical properties > > you may try wien2k for this reason . > > On 7/30/14, ashkan shekaari <shekaari at gmail.com> wrote: >> dear fataneh >> >> you are out of RAM . >> >> for this reason : >> >> 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 >> Ry >> >> 2- charge density cutoff (ecutrho) is of large value , i suggest 170 or >> 200 >> Ry >> >> >> >> On 7/25/14, fataneh bostan afroz <fbostanafroz at gmail.com> wrote: >>> Dear >>> I want to calculate optic properties of ZnO bulk using quantum >>> espresso .The papers reported to need many k-points (50* 50 *31) for >>> calculation optic properties of ZnO bulk .I calculate nscf using 27* >>> 27*18 k_point and calculate epsilon.x. But chart is not corresponding >>> of other papers ( using other cods) . >>> I use 36*36*27 kpoint , but nscf stops on Computing kpt #: 19459 >>> Pleas guide me >>> Thank you >>> >> >> >> -- >> Best wishes >> Ashkan Shekaari >> > > > -- > Best wishes > Ashkan Shekaari > -- Best wishes Ashkan Shekaari
