Dear all, I currently run slab calculations including spin-orbit coupling for around 30-60atoms large systems. 3-4 different species involved; all norm-conserving pseudo-potentials. Self-consitency runs fast & smoothly into the equilibrium. The subsequent non-scf (bands) run crashes however with the infamous error from cdiagh „problems computing cholesky“. That puzzles me. I don’t have ghost states in my PP’s (as far as I checked); furthermore they are NC as noted - I thought that the cholesky decomposition problem shouldn't appear here. I changed to the more stable conjugate gradient method. It surprisingly still fails. I noted that decreasing the number of bands to something only slightly larger than the occupied bands prevents the error to pop up. Unfortunately I’ll need quite a lot of unoccupied states for my post-process, so nbnd will be large (at least 400bands for the smallest slab.) Is there a known relation of the number of bands and the error occurring during the Davidson diagonalization. Anyone had the same problem? thanks a lot in advance, Nicki CAMd, DTU Physics |
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