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 <div class="gmail_quote">On Sat, Mar 21, 2009 at 12:59 AM, Jörg Saßmannshausen <<a href="mailto:jorg.sassm...@strath.ac.uk">jorg.sassm...@strath.ac.uk</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> 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: <a href="mailto:jorg.sassm...@strath.ac.uk">jorg.sassm...@strath.ac.uk</a> web: <a href="http://sassy.formativ.net" target="_blank">http://sassy.formativ.net</a> Please avoid sending me Word or PowerPoint attachments. See <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a> </blockquote></div>