problem generating basis set

[Matthias Krack]

Hi Jörg,

indeed the missing < sign is a typo on my slides. Below you may find
an example for an input file, which should perform an optimization for
6 exponents (family basis set, ie. same exponents for s and p
orbitals) to facilitate your startup in the Gaussian basis set design
business. The output file qs.input contains the optimized exponents
and the corresponding coefficient for the occupied atomic orbitals in
a convenient format. This output file is not a direct input for CP2K/
QS, even if the name of the file might imply this. It's on you to
assemble (and test of course) a proper basis set based on this
information.

cheers,

Matthias

&ATOM
NAME  F
RPRB  2.721
PPOT
OPTI  1.0D-8
ZVAL  9
ZEFF  7
LMAX  1
OCCU
1 2
1 5
MIXI  0.2
CONV  1.0D-14
ITER  200
IPPN  100
XCFN  PADE
&END

&BASIS
GAUS
6
       15.4309642052        6.5711763684        2.6219969372
1.0693496460
        0.4217042136        0.1640150222
1 2 3 4 5 6
6
       15.4309642052        6.5711763684        2.6219969372
1.0693496460
        0.4217042136        0.1640150222
1 2 3 4 5 6
&END

&POTENTIAL
    GOEDECKER
2                                    LMAX
      .218524651                                 RC
  2   -21.307361120     3.072869420   #C  C1 C2
      .195567211  1  23.584942110 H(s) 11
      .174268317  0 H(p) no projector
&END


On Mar 21, 3:09 pm, Jörg Saßmannshausen
<jorg.sassm... at strath.ac.uk> wrote:
> 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.
> > Seehttp://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.
> Seehttp://www.gnu.org/philosophy/no-word-attachments.html