problem generating basis set
Jörg Saßmannshausen
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...@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
Marius Retegan
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
Jörg Saßmannshausen
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
Matthias Krack
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
> 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
> > 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
>
Jörg Saßmannshausen
thanks for your help! I will play with that later :-)
All the best from Glasgow!
Jörg
Rizwan Nabi
Hi Matthias Krack