[CPMD-list] Compilation of cpmd2cube

[Axel Kohlmeyer]

On Tue, 25 May 2004 kohsj at ihpc.a-star.edu.sg wrote:

AK> Dear Sir,
AK> 
AK> Thanks a lot for clarifying on the compilation part.  I managed to
AK> compile the cpmd2cube by simply typing "make" within the
AK> "cpmd2cube-v0.1.1" folder (with no changes made to the cpmd2cube
AK> "Makefile").
AK> 
AK> Afterwhich, I've tried to convert the binary DENSITY file generated
AK> from the h2o exercise (this is in order to display the Kohn-Sham
AK> Orbitals), using the following command:
AK> 
AK> > ./cpmd2cube DENSITY
AK> 
AK> The following error message came out:
AK> 
AK> Illegal instruction (core dumped)

that usually means you have compiled for the wrong platform.
my guess is, you are running on an AIX machine, right?

if yes, please remove the -qarch=pwr2 flags,
replace -lesslp2 with -lessl, delete all object files,
and recompile.

oh and olegs comment about havin to use -dens or -rho 
applies as well.

axel.

AK> 
AK> Why is this so?  The manual (S. 10.1.2) mentioned the conversion of
AK> WANNIER files only, am I missing or misinterpreting anything?  Thanks
AK> for your attention.
AK> 
AK> 
AK> Adrian
AK> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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