Dear Jiaxu, you are right - the stable espresso-5.0.3 crashes with my files (I didn't commit any code to the svn a long long time - that's my fault). Under the following link you can download the version of the code that just skips "bad" k-points not stops on them. The code is based on QE 4.3 and normal QE part (scf and nscf calculations) is not changed. https://dl.dropboxusercontent.com/u/4415585/espresso_wf.tar.gz
> One more question: why choose the energy window from -17.5 to -6.45 eV? If one needs to produce Wannier functions with C-py symmetry the energy bands formed by that states should be chosen. The corresponding energy interval is -17.5 to -6.45 eV. If you wish to describe two energy bands near the Fermi level you better use pz orbitals for projection (I have attached the input file for wannier_ham.x). Anyway the projection procedure will fail on several k-points. As I understand, the best way in your case is to generate two Wannier functions as a linear combination of C1-pz and C2-pz orbitals. Then one can obtain a clear HOMO-LUMO orbitals. But such a linear combination is impossible in wannier_ham.x code. You can try to use wannier90 for that purpose. 2014-05-07 17:07 GMT+06:00 jiaxu yan <yanjiaxu at gmail.com>: > Hi Dr. Dmitry Korotin > > Unfortunately, the same error still occurs using your input file....I used > the 5.0.99 version (also tried 5.0.3 and SVN versions) and the NiO > example runs all well. > > One more question: why choose the energy window from -17.5 to -6.45 eV? > > The related files are attached. > > > *Wayne, Yan* > *Division of Physics and Applied Physics* > *School of Physical and Mathematical Sciences* > *Nanyang Technological University, Singapore* > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ? ?????????, ??????? ??????? Best regards, Dr. Dmitry Korotin Institute of Metal Physics S. Kovalevskaya, 18 620990 Yekaterinburg Russia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140508/d2bd81b5/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt_my3.in Type: application/octet-stream Size: 179 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140508/d2bd81b5/attachment.obj
