Just insert position vectors a 0 0 0 b 0 0 0 c and choose crystal in atomic positions and insert atom positions in load coordinates.
On Wed, Jul 19, 2017 at 8:34 PM, hamed asadi <has...@mail.kntu.ac.ir> wrote: > Hi dear all, > I have a problem with making MoO3 input file for scf calculations. > I have the cell parameters and atomic positions in crystal. > How can I make the right input file with them? > cell parameters are > a(Angestrom)= 3.9624 > b= 13.860 > c=3.9671 > and positions are: > Mo 0.08503 0.10133 0.25 > O 0.0348 0.22120 0.25 > O 0.5211 0.08807 0.25 > O 0.5219 0.4361 0.25 > Thank you in advance. > H. Asadi > K. N. Toosi university of technology > > -- > This message has been scanned for viruses and dangerous content by > *KNTU Antispam System (E.F.A. Project)* <http://www.efa-project.org>, and > is believed to be clean. > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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