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 <[email protected]> To: [email protected] 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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