Search found 3 matches

by resu
Wed Jun 10, 2020 10:58 am
Forum: Input file
Topic: kptopt in input for Wannier90
Replies: 0
Views: 1556

kptopt in input for Wannier90

Dear all, I want to generate UKN files for Wannier90, but for particular high-symmetry points, rather than a grid or a path in the BZ. The problem is that I am not sure how kptopt should be set in .in file for that. I have tried setting kptopt=0 and giving with kpt the k-points for which I want the ...
by resu
Sun Jun 07, 2020 2:28 pm
Forum: Link to other codes
Topic: ERROR kptopt=0 W90
Replies: 0
Views: 3502

ERROR kptopt=0 W90

Dear all, I have a problem with the W90 interface. I want to generate UKN files for particular k-points, rather than for a grid of the BZ or along a path. For that, I set kptopt=0, but Abinit stops. I write the log, .out and .in file at the end of this message. Which is the reason of the error? How ...
by resu
Sun Jun 07, 2020 2:18 pm
Forum: Link to other codes
Topic: ERROR kptopt=0 W90
Replies: 0
Views: 1509

ERROR kptopt=0 W90

Dear all, I am trying to generate the UNK files for wannier90, by means of Abinit's interface to it. Precisely, what I want are the UNK files for particular high-symmetry points in the BZ, not in a grid of the BZ or along a path. For that, I try to use kptopt=0, but Abinit stops. I write the lines o...