You have to copy the super.struct file to the *.struct file and run init_lapw. The initialization will change the symmetry of your supercell accordingly due to indium doping.
Remember, you may also have to minimize the forces when you do supercell calculations. _____ From: [email protected] [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of AJAY SINGH VERMA Sent: Monday, March 04, 2013 11:28 AM To: wien zeus Subject: [Wien] Supercell calculations hello all, can any one tell me how to use supercell calculations for bulk. I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understanding Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw.. which shows one atom number less than the atoms in the supercell.struct 1)Is that net considering Indium ? 2)If i had to change the name of the file to ZnSIn after doping one Indium atom? Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this? waiting for the response Ajay -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130304/c6e3856c/attachment-0001.htm>
