[Pw_forum] Transmission calculation for simple metals

nicvok nicvok at freenet.de
Fri Jul 18 12:53:37 CEST 2014

The parameters epsproj and ewind control the amount of basis functions  
used in the underlying complex
bandstructure (CBS) calculation in your case 121; cf. Choi&Ihm (http://journals.aps.org/prb/pdf/10.1103/PhysRevB.59.2267 
) and
DalCorso et al. (http://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.045429 
). So one should take a
look at the CBS before and check for reasonableness and convergence.
Then adapt step by step epsproj and ewind (even more nz1) and check  
for convergence of the CBS.
In your case ewind=2 might be okay, nevertheless I would slightly  
increase this (3-5). Did you ever tried
some meaningful epsproj< 1.d-7, which should be a good value? The  
number of integral points with 22 seems to
be okay. That it worked for other systems could be by accident. Again,  
as always, one finds the optimal
value of the parameters, by checking for convergence of the underlying  

bests Nicki

Nicki Frank Hinsche, Dr. rer. nat.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460

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