Dear QE users & developers I am facing a a problem when trying to perform magneto-crrystalline anisotropy calculation using the Force-Theorem implementation of QE (as explained in the Force Theorem example). I first perform the scf calculation (scalar relativistic pseudo) that runs smoothly. The problem arises in the nscf calculation (relativistic pseudo) starting from the previous scf scalar relativistic charge-density.dat.
The calculation very often fails due to problem in computing cholesky. This occurs in a rather erratic way depending on tiny changes in the input parameters or even on the number of nodes on the which the calculation is performed. I have tried changing the diagonalization technique (cg or david), increasing the diago_thr_init, other relativistic pseudo etc...But I could not find a reliable solution that systematically solves the problem. I have another question related to the restarting nscf from previous scf scalar relativistic. In the new version of qe (6.2.1) I got a warning message: "some spin components not found". Should I worry about this message? Thanks Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: cyrille.barret...@cea.fr Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ========================
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