confusing behavior of mrgddb with nkpt
Posted: Fri Aug 03, 2012 3:44 pm
Hi,
I am having a problem merging DDB's with mrgddb, I have run into a case where the mrgddb code stops and complains that the different DDB's have different values of nkpt. I've never seen this before and I don't understand it--it is normal to run phonons with kptopt 3 and the gamma point, electric field, and strains with kptopt 2, therefore different DDB's will often have different values of nkpt, and I have used mrgddb in lots of other systems in this way and never run into this problem before. Any suggestions?
Joe
I am having a problem merging DDB's with mrgddb, I have run into a case where the mrgddb code stops and complains that the different DDB's have different values of nkpt. I've never seen this before and I don't understand it--it is normal to run phonons with kptopt 3 and the gamma point, electric field, and strains with kptopt 2, therefore different DDB's will often have different values of nkpt, and I have used mrgddb in lots of other systems in this way and never run into this problem before. Any suggestions?
Joe