Dear Lim, Please be not too lazy reading QE UserGide in /Doc. Below is a sketch from this manual:
Possible reasons for such behavior are not always clear, but they typically fall into one of the following cases: ??? serious error in data, such as bad atomic positions or bad crystal structure/supercell; ??? a bad PP, typicall with a ghost, but also a US-PP with non-positive charge density, leading to a violation of positiveness of the S matrix appearing in the US-PP formalism; ??? a failure of the algorithm performing subspace diagonalization. The LAPACK algorithms used by cdiaghg/rdiaghg are very robust and extensively tested. Still, it may seldom happen that such algorithms fail. Try to use conjugate-gradient diagonalization (diagonalization=???cg???), a slower but very robust algorithm, and see what happens. Bests, Eyvaz. --- Dong-Hee Lim <limkr at umich.edu> wrote: > Dear All > > I was wondering why the following error message > occurs whenever I > restart NEB calculations. For example, if I run a > NEB calculation for > 48 hours, it runs without any trouble; however, if I > run the NEB > calculation for several hours and then try to > restart it, it causes the > following error. > > I would appreciate if you let me know what the > following error means... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from cdiaghg : error # 1204 > info =/= 0 > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Sincerely, > Dong-Hee Lim > > -- > Dong-Hee Lim, Ph.D. candidate > Dept. of Civil and Environmental Engineering > University of Michigan > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com ____________________________________________________________________________________ Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ
