> Userguide says when you change RKM, kpoints etc, you should x dstart > again for a new scf.
NO !!! The UG does NOT say this. (If it does tell me where !). Once you have a converged scf-density, you normally NEVER run dstart (or init_lapw) again when changing some computational parameters. It was stressed several times. create structure init_lapw run_lapw save_lapw change some convergence parameters (k-mesh, RKmax,) run_lapw The advantage of this is that the second run_lapw with the improved parameters will normally converge in much fewer iterations than the first one. One should run x dstart only of an scf-cycle has diverged and stopped due to "ghostbands". One should run init_lapw only if you changed sphere sizes RMT (or at least run: x lstart, x dstart -super, x clmextrapol) But when I switch on the so coupling, the sysmetry > changed and I accepted the new structure, I have the generate new > kpoints(although i set the same total kpoints as before in BZ, but the > actually calculated kpoints in IBZ is different). Since the kpoints > changed, do i have to rerun x dstart before runsp -so ? > Thanks:) > Hui > > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria