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
confusing behavior of mrgddb with nkpt
Moderators: mverstra, joaocarloscabreu
confusing behavior of mrgddb with nkpt
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com