[Wannier] Error when using wannier_ham.x for graphene

[jiaxu yan]

 Hi all

Sorry to bother you again. Still the same problem: How to get the k-space
H(k) in Wannier functions basis
instead of the real space Hamiltonian H(R) given in case_hr.dat? 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
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