Search found 3 matches

by jbde
Fri Aug 14, 2020 5:41 pm
Forum: Ground state
Topic: Catastrophically heterogenous memory consumption in large GS run
Replies: 0
Views: 1981

Catastrophically heterogenous memory consumption in large GS run

I'm experiencing what feels like strange behaviour with a GS run, and before I file a bug report, I thought I would check here to see if the problem is just me doing something dumb. ;) I've attached a sample set of input files (.in, .out, .log files) for a GS run I'm trying to calculate. The pseudop...
by jbde
Wed Aug 12, 2020 7:24 pm
Forum: Theory
Topic: Convergence rates for k-point grid over different planewave cutoffs
Replies: 3
Views: 1394

Re: Convergence rates for k-point grid over different planewave cutoffs

Hi Eric, Thanks for the response! Your points about the necessity of considering accuracy in the final application are well taken. Could you perhaps elaborate on your comment about "phase transition[s]/critical point[s]"? Is it generally the case in such situations that total energy underconverges, ...
by jbde
Tue Aug 04, 2020 6:31 pm
Forum: Theory
Topic: Convergence rates for k-point grid over different planewave cutoffs
Replies: 3
Views: 1394

Convergence rates for k-point grid over different planewave cutoffs

I'm trying to understand the convergence behaviour of some ground state calculations, and was hoping that someone here might be able to assist (even if just to point out my obvious mistakes!), or perhaps refer me to answers in the literature. In particular, I'm interested in the general process of s...