Dear mamba, define as below:
ibrav=0 celldm(1)=a large value and use CELL_PARAMETERS to define a large box containing the atoms and to set a vacuum around the box large enough to eliminate the periodicity. *--* *Best,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* On Sun, Jul 31, 2016 at 3:17 AM, sandile mamba <sandilemam...@gmail.com> wrote: > Dear all > > I want to write an input file for a molecule with 95 atoms. It does not > have a specific crystal structure. My question is, is it possible to have > such an input file in quantum espresso. > > -- > Kind Regards From > > Mr Sandile Thulani Mamba > > UKZN Student > Cell +268 7629 4865 > Cell +27 72 956 2380 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
