[Wien] SCF cycle stuct in LAPW1

[Laurence Marks]

If you are just using a single Pentium 4 with 256 Mb RAM and a 1.5 GHz
processor you will only be able to do very, very small calculations.
Almost certainly 14 atoms is too many already.  You need to use more
powerful computers.

To give you an idea of what you will need, I have an older cluster of
eight Pentium 4's with 2Gb RAM each and 3.4 GHz processors and this
would be fine for 14 atoms (a bit slow) if the k-points were on
different machines

2009/9/28 Arun Kr. Chatterjee <aruna_c at vsnl.net>:
> Dear All Users,
> I amrunning wien2k for the case of a vanadium based compound having 14 atoms
> in unit cell.The processor is intel Pentium 4 with ram size of 256 MB and
> the speed is 1.5 GHz.
> I could do the initialization without any prublem. The SCF cycle is also o.k
> for LAPW0. But problem starts with LAPW1. It takes abnormally long time ~ 60
> mts and LAPW1 is not even completed, I was rather puzzled and aborted the
> job. Later on I found that the LAPW1 has produced eigenvalues but not the
> eigenvectors. Could this be due to speed of processor or anything else. I
> cannot figure out the problem and SCF cycle does not move to the next stage
> i.e LAPW2. Any suggestion and advice will be well appreciated.
> Thanks in advance.
>
> Arun
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.