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<div>Hi all</div>
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<div>Sorry to bother you again. Still the same problem: How to get the k-space H(k) in Wannier functions basis<br>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:</div>
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<div><strong>Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Â Â Â Â Error in routine wannier_proj (1):<br>Â Â Â Â wrong orthogonalization on k-point<br>Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</strong></div>
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<div><strong>Â Â Â Â stopping ...<br>Â </strong></div>
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<div>I am struggling and need help.... Anyone can help me fixing this problem? All related files are attached. </div>
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<div>Wayne, Yan<br>Division of Physics and Applied Physics<br>School of Physical and Mathematical Sciences<br>Nanyang Technological University, Singapore<br></div></div></div></div></div></div><br></div><br>