Hi all Sorry to bother you again. Still the same problem: After scf and nscf calculations, I want to obtain the model Hamiltonian using wannier_ham.x for graphene. I have tried different version of pwscf and different potential...But it always failed and one error always occurs:
* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine wannier_proj (1): wrong orthogonalization on k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* * stopping ... * I am struggling and need help.... Anyone can help me fixing this problem? All related files are attached. Wayne, Yan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University, Singapore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140505/79007352/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.scf Type: application/octet-stream Size: 835 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140505/79007352/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.nscf Type: application/octet-stream Size: 989 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140505/79007352/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.in Type: application/octet-stream Size: 367 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140505/79007352/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.out Type: application/octet-stream Size: 3137 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140505/79007352/attachment-0003.obj
