[Wien] error in lapw2 - parallel

[McDermott Eamon John Gordon]

I recommend checking for NaN's in your Cu.scf0 file.

This behaviour looks similar to what I've seen before in some cases when
using the broken FFT library in the early 12.1 release. It can be fixed
for the serial mode lapw0 by adding -DFFTW3 or -DFFTW2 to FOPT and
linking to an fftw in R_LIBS. 

-- 
Eamon McDermott, M.Sc.
Institute of Materials Chemistry, TU Wien
eamon.mcdermott at tuwien.ac.at
Office: +43 (1) 58801-165304
Scheduling: http://doodle.com/eamon.mcdermott


On Fri, 2013-03-22 at 08:41 -0400, Mathrubutham Rajagopalan wrote:
> I am waiting for your reply
> Raja
> 
> Sent from my iPad
> 
> On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
> 
> > The order of your actions should be another:
> > 1. Make a fresh directory.
> >
> > 2. Make in terminal the commands by hand
> > x lapw0
> > x lapw1 -c -p
> > x lapw2 -c -p
> >
> > and send us the output in terminal and error files if nonzero
> >
> > 3. Check the output of lapw1: *.scf1 and *.output1
> >
> > Best wishes
> >  Lyudmila Dobysheva
> > ------------------------------------------------------------------
> > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
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