[SPAM] Troubles calculating Z2 (graphene)

liubi at mail.ustc.edu.cn liubi at mail.ustc.edu.cn
Mon Nov 21 01:52:37 CET 2016

Hello Asar,
    I don't think graphene is a good example since the graphene is nearly gapless even with SOC. The gap check in Z2PACK will always fail.


在2016-11-18 19:49:37,Jimena Olmos Asarjimenaolmos at gmail.com写道:

Good morning,

I am trying to learn how to run the Z2Pack, since it would be really useful for my research project. After some trials, I could get the expected results for two examples you offer: Bi and Bi2Se3. Now I would like to test some known system, like graphene, to check if what I'm doing is correct. Well, it may not be the case, since I can't get Z2=1. Would you, please, give me a hint? I attach the "run.py" file, scf and wannier90 inputs. I also add the pseudopotential (it was generated using the code by Andrea del Corso, within the QE package).

Thanks in advance,

Jimena Olmos Asar
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