to:s_jalali_a at yahoo.com>
> Homepage :http://sci.ui.ac.ir/~sjalali <http://sci.ui.ac.ir/%7Esjalali>
> www :http://www.ui.ac.ir <http://www.ui.ac.ir/>
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From: Peter Blaha
To: A Mailing list for WIEN2k users
Sent: Monday, May 21, 2012 3:52 PM
Subject: Re: [Wien] Vacuum is not optimized, why?
RKmax is defined in case.in1(c), not case.inc. I don't know whar you want to
look
Look at the reasons for the "WARNINGS" !
Maybe the program reduced automatically RKmax as you increase the vacuum
because of NMATMAX in your
installation.
Am 21.05.2012 09:30, schrieb Saeid Jalali:
> Dear WIEN2k community,
> We are working on an insulator bio case, ployalanine amino-acid chain,
tp://sci.ui.ac.ir/~sjalali
www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir
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From: Peter Blaha
To: A Mailing list for WIEN2k users
Sent: Monday, May 21, 2012 12:16 PM
Subject: Re: [Wien] Vacuum is not optimized, why?
Look at
?Dear WIEN2k community,
We are working on an insulator bio case, ployalanine amino-acid chain, using
the latest version of the WIEN2k code, i.e., WIEN2k 11.1, within PBE-GGA. Our
structure contains 48 atoms. The atoms are C, O, N, and H. The lattice type is
P with lattice parameters of a=b=13, c
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