For calculating ground state energy of CH3NH3PbI3 by using Quantum espresso.
Do you have a (CIF) crystal structure of the material?
If so, the co-ordinates within the file will be in fractions of the unit cell, so in order to get the xyz positions of the atoms, the x co-ordinate must be multiplied by the a unit cell dimension, the y the b, and the z the c.
If there is a lot of symmetry in your structure, it may be best to transform it to the P1 (symmetry removed) setting using the Bilbao Crystallographic Server.
http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php
Hope this helps
I would add that you may use Xcrysden (http://www.xcrysden.org) to check your Quantum Espresso input data and to convert fractions of the unit cell to angstroms.
This package can directly visualize the structure from Quantum Espresso input/output data and display coordinates in both angstrom and crystal units.
Mr. Neupane,
From the site of the corresponding Journal, where given the crystal structure has been reported. The publication is:
CrystEngComm, 17, 2015, 665-670, Bulk crystal growth of hybrid perovskite material CH3NH3PbI3, Dang, Y., Liu, Y., Sun, Y., Yuan, D., Liu, X., Lu, W. Liu, G., Xi, H. ,Tao, X.
The cif with the crystallographic coordinates can be found in the supporting information section as file, which you can download.
Dear Prof. Bojidarka B. Ivanova
I went through that reference cif file in which H coordinates are not in cif file. I also got cif of CH3NH3PbI3 from internet in which there are no H coordinates. How does incorporate H coordinates ?
Shilendra
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