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