[Wannier] questions about generating (*.nnkp) file

[Mostofi, Arash]

Dear Zeina,

>From the information that you’ve given it’s difficult to say what could be the problem. Have you managed to run Wannier90 on any of the examples successfully? In particular the earlier ones (examples 1 to 4) for which all the files needed for Wannier90 are already supplied in the distribution.

Best wishes,

Arash

—
Dr Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Imperial College London
Director, Thomas Young Centre @Imperial
Assistant Director, CDT in Theory & Simulation of Materials
Warden, Wilkinson & Weeks Hall




On 26 Oct 2014, at 17:45, Zeina Al-Dolami <zaldolam at email.uark.edu<mailto:zaldolam at email.uark.edu>> wrote:

Assuming that I am in the right direction now, below is my message

Dear wannier90 developers,
I have questions related to using wannier90-1.2 under espresso-5.1 to calculate the quantum conductance. I have run scf and nscf for cnt 55 example without any problems. However, I am unable to get the file cnt.nnkp generated. According to the instructions in the manual, I should get this file when running wannier90.x -pp before running pw2wannier90.x if I need to continue to get the quantum conductance. Is it true (not necessarily for this example but any other materials)? or I misunderstood the explanation?  Can this problem be caused by missing something when installing the code at HPC at the university? If not, what is the problem? My questions may seem trivial, but I have no background in simulation. I am just reading the manual and user guide and following the instructions there. Looking forward to hearing from you.

Your time and help are greatly appreciated

Zeina A. Al-Dolami
PhD candidate in MEPH
University of Arkansas
Fayetteville, AR 72701
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