Marjana Lezaic

Dear all, I have a rather funny problem. I'm trying to get the tensor moment decomposition of the density matrix, for Francesco's example of NiO provided with the Elk code package. It works without problems with the provided input, but if I switch to inpdftu=5, the code crashes with segfault 11 (address not mapped to object at address 0x10). To make things even more specific, the crash happens only if the tensor moments are calculated without prevously running a self-consistensy cycle, i.e., it will...

Hi Michael, You were right, the forces needed to be converged first and the stresses followed! Your advice to be patient was very wise. :-) Thanks! Cheers, Marjana

Hi Michael (and thanks for dealing with my Elk-rookie problems), My cell contains 8 atoms (i.e. it is on a rather small side). This is the last line in the FORCES_OPT.OUT file: "Maximum force magnitude over all atoms (target) : 0.1246508581E-01 ( 0.1000000000E-03)". Do you suggest I should continue the calculation and wait for the forces to go under the target value? In any case, that's an easy test, I'll do it and let you know how it works. Thanks again! Cheers, Marjana

Hi Michael (and thanks for dealing with my Elk-rookie problems), My cell contains 8 atoms (i.e. it is on a rather small side). This is the last like in the FORCES_OPT.OUT file: "Maximum force magnitude over all atoms (target) : 0.1246508581E-01 ( 0.1000000000E-03)". Do you suggest I should continue the calculation and wait for the forces to go under the target value? In any case, that's an easy test, I'll do it and let you know how it works. Thanks again! Cheers, Marjana

Thanks Michael, I use latvopt=2, since elk manual says "Optimisation over all symmetry-preserving strains except isotropic scaling is performed when latvopt = 2". Still, no stresses.

Dear all, I would like to perform a structure optimisation (starting from a pre-converged state) that keeps the unit cell volume fixed. So, I used tasks=3 and latvopt=2. The atoms do move around, but the unit cell shape does not change and after three optimisation steps the files STRESSMAX.OUT and STRESS_OPT.OUT are still empty. Is there another switch that I should use to get the stresses calculated? (Just in case that it matters, I am running the version 5.2.14) Thank you! Marjana