Re: [Wien] Error with case.vectorhfup_old
Thank you Gavin. In spite of my search on the mailing-list I didn't manage to spot the answer. Regards Pascal Gavin Abo gs...@crimson.ua.edu wrote:The problem that you are seeing for your spin polarized case is probably the same as was previously reported for a non-spin polarized case: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html On 4/1/2014 1:03 PM, Pascal BOULET wrote: Dear Oleg, Yes, you are right: the scratch path is appended. So I do not understand what's going on. I'm going to set the scratch directory as the working directory. Thank you Pascal Oleg Rubel oru...@lakeheadu.ca wrote: Looking into a definition file can help to narrowdown the problem: $ echo $SCRATCH $ cat lapw1.def $ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.fr wrote: Dearall, I am facing a problem while performing an EXX calculation. I have followed the manual section4.5.8 so I think the input files are OK. The problemarises when starting the HF calculation. Thecase.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2kone. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if theproblem was there or not. Thank you for your help. Best regards Pascal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___Wien mailing listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___Wien mailing listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error with case.vectorhfup_old
Looking into a definition file can help to narrow down the problem: $ echo $SCRATCH $ cat lapw1.def $ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.frwrote: Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2k one. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if the problem was there or not. Thank you for your help. Best regards Pascal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error with case.vectorhfup_old
Dear Oleg, Yes, you are right: the scratch path is appended. So I do not understand what's going on. I'm going to set the scratch directory as the working directory. Thank you Pascal Oleg Rubel oru...@lakeheadu.ca wrote:Looking into a definition file can help to narrow down the problem: $ echo $SCRATCH$ cat lapw1.def$ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.fr wrote: Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2k one. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if the problem was there or not. Thank you for your help. Best regards Pascal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error with case.vectorhfup_old
The problem that you are seeing for your spin polarized case is probably the same as was previously reported for a non-spin polarized case: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html On 4/1/2014 1:03 PM, Pascal BOULET wrote: Dear Oleg, Yes, you are right: the scratch path is appended. So I do not understand what's going on. I'm going to set the scratch directory as the working directory. Thank you Pascal Oleg Rubel oru...@lakeheadu.ca wrote: Looking into a definition file can help to narrow down the problem: $ echo $SCRATCH $ cat lapw1.def $ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.fr mailto:pascal.bou...@univ-amu.fr wrote: Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are performed in the /scratch/WIEN2K/case directory but the vector files are stored in the /scratch/WIEN2k one. I have noticed that in runsp_lapw, in the various sections dealing with the -hf option, the variable $scratch is not invoked before the various case.vector files. So I was wondering if the problem was there or not. Thank you for your help. Best regards Pascal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at mailto:wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
