[CP2K:1923] Re: problem generating basis set

[Jörg Saßmannshausen]

Hi Marius,

thanks for the info, now it is working. I simply sticked to the slides (and 
the redirect sign did not occure to me). Silly me.

It is working now, I will search the list for further informations! :-)

Have a nice weekend!

Jörg


On Samstag 21 März 2009 Marius Retegan wrote:
> Hi,
>
> Try adding the redirect sign... like this:
> ./optbas < basis-F-q7-g4
> Also, those inputs don't optimize neither alpha nor the coefficients.
> Search the list, there was someone who explained a little the input.
> Basically you should add OPTI 1.0D-7.
>
> Marius
>
>
> On Sat, Mar 21, 2009 at 12:59 AM, Jörg Saßmannshausen
> <jorg.sassm... at strath.ac.uk<mailto:jorg.sassm... at strath.ac.uk
>>> wrote:
>
> Dear all,
>
> I have a problem generating the basis set for F and the PBE functional.
> Following Matthias' talk at the Tutorial, I did (in the cp2k directory):
>
> - cvs co basis_sets
> - cd basis_sets/source
>
> I then had a look at the Makefile, change the path to blas etc. I was using
> the g95-32 compiler to compile optbas. The compilation worked without any
> problems.
>
> I then was looking in the inpout folder for a suitable script for F and I
> found the basis-F-q7-g4 one.
> Just to make sure I am not messing up things, I copied basis-F-q7-g4 and
> optbas in a different folder. Trying to follow the tutorial, I did
>
> ./optbas basis-F-q7-g4
>
> which basically stopped here:
>
> PROGRAM ATOM
> reading input file...
>
> end of story, nothing happend. So I decided to try the Intel Fortran
> Compiler, recompiled, and now I get:
>
>       PROGRAM ATOM
>        ------------
>  reading input file...
> forrtl: Illegal seek
> forrtl: severe (20): REWIND error, unit 5, file /dev/pts/2
> Image              PC                Routine            Line        Source
> optbas             000000000057B832  Unknown               Unknown  Unknown
> optbas             000000000057A7C4  Unknown               Unknown  Unknown
> optbas             000000000052F6BA  Unknown               Unknown  Unknown
> optbas             00000000004FC743  Unknown               Unknown  Unknown
> optbas             00000000004FC030  Unknown               Unknown  Unknown
> optbas             000000000050FE96  Unknown               Unknown  Unknown
> optbas             000000000041667D  Unknown               Unknown  Unknown
> optbas             0000000000427B9B  Unknown               Unknown  Unknown
> optbas             000000000040D2FC  Unknown               Unknown  Unknown
> optbas             00000000004062A2  Unknown               Unknown  Unknown
> libc.so.6          00002ADF44335154  Unknown               Unknown  Unknown
> optbas             00000000004061E9  Unknown               Unknown  Unknown
>
> Changing the optimisation level from -O3 to -O2 did not help. The compiler
> version is 10.1 20081024, the same compiler which successfully builds cp2k.
>
> Ok, and this is where I am stuck. Is there a human input error or is there
> some other problem. I tried google, but other than Matthias' talk did not
> produced something usefull.
>
> Could somebody just give me a quick help and point me in the right
> direction?
>
> Many thanks.
>
> All the best from Glasgow
>
> Jörg
>
> --
> *************************************************************
> Jörg Saßmannshausen
> Research Fellow
> University of Strathclyde
> Department of Pure and Applied Chemistry
> 295 Cathedral St.
> Glasgow
> G1 1XL
>
> email:
> jorg.sassm... at strath.ac.uk<mailto:jorg.sassm... at strath.ac.uk>
> web: http://sassy.formativ.net
>
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
> 


-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html