Search found 3 matches

by kiran
Thu Dec 20, 2018 9:01 am
Forum: Response calculations
Topic: Structure optimization [SOLVED]
Replies: 3
Views: 4523

Re: Regarding PDOS caluclation [SOLVED]

I think your question is posted in the wrong part of the forum, this section is for response functions (phonons, electric field, etc). Your question is more of a ground state question. In any case, what are you using for kptrlatt, and shiftk? Thanks for your time and reply I am using shiftk Dear si...
by kiran
Thu Dec 20, 2018 8:48 am
Forum: Response calculations
Topic: Structure optimization [SOLVED]
Replies: 3
Views: 4523

Re: Structure optimization [SOLVED]

jzwanzig wrote:I think your question is posted in the wrong part of the forum, this section is for response functions (phonons, electric field, etc). Your question is more of a ground state question.

In any case, what are you using for kptrlatt, and shiftk?


Thanks for your time and reply

I am using shiftk
by kiran
Sat Apr 15, 2017 10:24 am
Forum: Response calculations
Topic: Structure optimization [SOLVED]
Replies: 3
Views: 4523

Structure optimization [SOLVED]

I am facing problem during optimization of PbSe structure and found error is --- !ERROR src_file: symkpt.F90 src_line: 245 mpi_rank: 0 message: | Chksymbreak=1 . It has been observed that the k point grid is not symmetric : for the symmetry number 3 with symrc1= 0 0 1 -1 -1 -1 1 0 0 the symmetric of...