[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Peter Blaha
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/> > /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > ----------------------- &g

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Saeid Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ 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

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Peter Blaha
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,

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Saeid Jalali
tp://sci.ui.ac.ir/~sjalali www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ 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

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Saeid Jalali
?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