ABINIT Discussion Forums

Dear Boris, Thanks for your answer, I will play with this a bit. Here is what I had before. I have 120 bands and am working on a cluster with 12 procs per node. So, using KGB parallization, I set the following variables. paral_kgb 1 npkpt 4 npspinor 1 npband 12 bandpp 2 npfft 1 wfoptalg 14 nloalg 4 ...

Dear fellow abinit users, I have some problem converging my system when turning on SOC. nspinor 2 nsppol 1 nspden 4 Same system without spin orbit (and without magnetization) converges well after 45 SCF steps. I tried using less aggressive mixing iscf 2 but it does not help at all. I'm working on gr...

Old thread indeed, but just got the same problem with 6.12.1...

Maybe I still misunderstand you, let's try again The experimental positions you have are almost perfectly symmetric. But ABINIT needs perfectly symmetric positions. So, just make them perfect by hand (using one of both techniques mentioned before). This is no problem, since, after a structural relax...

It is ok to use the experimental data as a starting point for your relaxation, but in the end, your simulated data may be different from experiment, depending on the approximations you're using. And here, we're even only talking about significant numbers, which is even many orders of smaller lower t...

When doing parallelisation over bands, make sure the communications between CPU's are efficient or have it work on the same node to share memory. I for instance had a very bad efficiency (almost factor of then) when doing a job requiring 8 CPU's when it was being distributed on different nodes inste...

Check the manual for variables restartxf (using the _HIST file), irdden/irdwfk/... (using _DEN, _WFK, ... files) or getden/getwfk/... (if using multiple datasets). Don't forget to rename density and wavefunction files to have them recognized by your .files file.

From what I understand, if you type : paral_kgb -24, it will give you the different combinations you can use to parallelize over 24 processors. What it does, see the list at the end of your file (you should chose one with a weight close to 1). Once you actually want to do the parallelization, you sh...

Hi all, I'm trying to parallelize my code over bands for a spin-orbit calculation. For that, I use, as a first test, paral_kgb 1 npkpt 2 npband 4. All other variables are kept the same as when I was not forcing any band paralellization. The number of bands is 48, which is a multiplier of npband 4......