Search found 4 matches
- Mon Jul 01, 2019 5:10 pm
- Forum: Ground state
- Topic: Progressive worsening of SCF convergence [SOLVED]
- Replies: 3
- Views: 4650
Re: Progressive worsening of SCF convergence [SOLVED]
Eric, Thanks a lot for the advice! I recompiled with -O2 and --enable-avx-safe-mode and things seem to work fine now. Of course, the kgb algorithm is still significantly less efficient (in terms of iterations) than the serial band-by-band minimization (I guess one needs to live with that), but I no ...
- Tue Jun 25, 2019 3:04 pm
- Forum: Ground state
- Topic: Progressive worsening of SCF convergence [SOLVED]
- Replies: 3
- Views: 4650
Re: Progressive worsening of SCF convergence [SOLVED]
Dear All, I have made further progress at tracking down the bug. I ran the same input file (pasted below) with two different partitions: (a) 96 cores, autoparal=1 (b) 6 cores, standard parallelization over the 6 k-points The results are quite different. Here are the values I get for the first 6 Broy...
- Thu Jun 20, 2019 12:57 pm
- Forum: Ground state
- Topic: Progressive worsening of SCF convergence [SOLVED]
- Replies: 3
- Views: 4650
Progressive worsening of SCF convergence [SOLVED]
Dear all, I am experiencing a similar problem to what was reported in a recent thread. I am trying to relax the atomic positions (ionmov 2, optcell 0) of a moderately large cell (80 atoms) on 96 processors with autoparal 1. What I see (see attached output file) is that the number of SCF iterations t...
- Thu Dec 13, 2012 3:26 pm
- Forum: Link to other codes
- Topic: Accuracy issues with non-linear core correction
- Replies: 0
- Views: 2760
Accuracy issues with non-linear core correction
Dear All, I've been experiencing some accuracy issues while doing (both ground state and response-function) calculations with ABINIT (I'm using version 6.12.3) and Troullier-Martins (FHI, type 6) pseudopotentials with non-linear core correction (NLCC). The problem is that there is a large net force ...