[Pw_forum] relax and vc-relax

Zeina Salman zaldolam at email.uark.edu
Mon Jul 18 19:17:40 CEST 2016

Dear users and developers,
I have questions that might have been already posted but I could not find.
I am working on calculating the electronic transport properties for systems
that have graphene. My first question is do I need to do both relax and
vc-relax or relax should be sufficient? If I relax and vc-relax the
graphene sheet before inserting it in my system and relax the whole system
after the insertion, do I need to do vc-relax the whole system if I see
relax results are good enough? I am asking these questions because I keep
getting the error message about too many g-vectors or g-vectors missing
despite the fact that I have increased cutoff energy too much, modified the
cell, and checked or changed any possible parameter that can lead to such
error. I will really appreciate any feedback or suggestions. Thanks in
advance and my apology for any inconvenience.

I appreciate your time

Zeina Salman
PhD Candidate
Microelectronics and Photonics Graduate Program
University of Arkansas
Fayetteville, AR 72701
Office: PHYS 244
Email: zaldolam at email.uark.edu <cxm075 at email.uark.edu>
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