Insulator or not, add a small broadening: it often helps reaching convergence
P. On Thu, 2014-04-10 at 11:33 -0400, Ankit wrote: > Hello all, > > I am trying to do scf calculations on 1-D polymer chain, but my scf > calculations are converging. I have tried varying the mixing_beta and > mixing_mode as suggested on many of the pw forum. I am wondering if > someone have any insight on what I am doing wrong. > > I am attaching my pw.in and pw.out files. Also I am attaching snapshot > of my molecule as generated by XCrySden. > > Thanks a lot, > > Ankit Jain > > PhD candidate > IIT Indore, > Indore > India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
