[Pw_forum] Atomic positions of atoms in hybrid perovskite

[Eduardo Menendez]

Dear Kumar,
Your input looks formally correct. I guess you have too many k-points. If
you can visualize it with xcrysden and  if you can run through pwscf, there
is no doubt that it is correct.

Asking for the coordinates is not a proper question for this forum.
However, you can find them here
https://github.com/WMD-group/hybrid-perovskites
Read the articles there. Also, see
https://github.com/cippo1987/Hybrid-perovskites


Eduardo Menendez Proupin
Universidad de Chile

From: Saurabh Kumar <saurabhkumar651994 at gmail.com>
To: pw_forum at pwscf.org
Cc:
Bcc:
Date: Wed, 1 Mar 2017 14:35:37 +0530
Subject: [Pw_forum] Atomic positions of atoms in hybrid perovskite
CH3NH3PbI3 ?

Dear All,

    I am trying to calculate band structure of hybrid perovskite CH3NH3PbI3.

please suggest me the atomic position of atoms in hybrid perovskite CH3NH3PbI3.

     I make a file for hybrid perovskite CH3NH3PbI3.


 &CONTROL
                 calculation = 'scf' ,
                      outdir = 'CH3NH3PbCl3' ,
                  pseudo_dir = '.' ,
                      prefix = 'calc' ,
                   verbosity = 'low' ,
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