Hi Jarkko > > But I am still getting results of different contributions. I am > wondering that are those results reliable? In the scf calculation I > do get such messages also that c_bands eigen values not converged but > not in the end. >
This might be a typical case of "c_bands: N eigenvalues not converged" , only that in GIPAW, there is no self consistency, so you can rule out some reasons of why it is happening. One thing i do to understand if it is something about gipaw.x or pw.x, is to increase the threshold to the same of the gipaw calculation, (1d-14 in your case) in the pw run and see if one is really in the "noise range" of the calculation due to cutoffs/pseudos/XC. Works well for me, especially for small systems. Possible reasons of this warning has been discussed many, many times in this forum so i will skip. But if it is a GIPAW specific problem, for example if the pw calculation is done with a setting that GIPAW doesnt understand therefore cannot solve the correct hamiltonian the wavefunctions are read for, (I think this was happening for the isolated system corrections like martyna-tuckermann ) then please write again and we can discuss more in detail. ciao emine kucukbenli, postdoc, theos, epfl, switzerland -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130128/d1f03020/attachment.html
