[Wien] Regarding band structure
Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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] Number of memories in MSR1a for big calculations
Dear All, A small piece of information posted for general use. I am now fairly convinced that for large calculations (e.g. 80 unique, 350 total) in MSR1a it is better to increase the number of memories that MSR1a uses, e.g. use in case.inm MSR1a 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 12idum, HISTORY For small calculations 8 is good, with 40-50 unique perhaps 10 memories (not 12) is better; I doubt that increasing this much more is useful unless you are doing vast calculations (200 unique) which is probably not viable anyway. N.B., I cannot prove this is optimal as this would require running the same calculation many times and I don't have the computer resources to do this. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] Regarding band structure
Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.comwrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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] Regarding band structure
Thanks sir Oleg Rubel, I alraedy run the command x lapw1 -band. And after that i edited the edit.case.insp and after that when i run the x spaghetti so i get this Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed From: Oleg Rubel oru...@lakeheadu.ca To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 5:28 PM Subject: Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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___ 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] Regarding band structure
Your approach is correct. I do not see anything wrong. When I run x spaghetti, this is what I see SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 51 SPAGH END 0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry. Oleg On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam sikandar...@yahoo.comwrote: Thanks sir Oleg Rubel, I alraedy run the command x lapw1 -band. And after that i edited the edit.case.insp and after that when i run the x spaghetti so i get this Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed -- *From:* Oleg Rubel oru...@lakeheadu.ca *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 10, 2013 5:28 PM *Subject:* Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.comwrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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 ___ 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] Regarding band structure
Thanks sir Oleg Rubel For your kind reply. Now i did like this, i removed these files '' case.irrep and case.qtl , may this crash spaghetti. with regards sikander From: Oleg Rubel oru...@lakeheadu.ca To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 6:03 PM Subject: Re: [Wien] Regarding band structure Your approach is correct. I do not see anything wrong. When I run x spaghetti, this is what I see SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 51 SPAGH END 0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry. Oleg On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam sikandar...@yahoo.com wrote: Thanks sir Oleg Rubel, I alraedy run the command x lapw1 -band. And after that i edited the edit.case.insp and after that when i run the x spaghetti so i get this Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed From: Oleg Rubel oru...@lakeheadu.ca To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 5:28 PM Subject: Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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 ___ 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___ 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] Regarding band structure
Your approach is correct. I do not see anything wrong. When I run x spaghetti, this is what I see SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 51 SPAGH END 0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry. This may be a new line printed by Wien2k 13.1. So likely an older version is being used. On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com mailto:sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam This is similar to a previously reported error: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html To know if it solves the problem or not, the user would have to apply the fix to the old verison or use 13.1. If it doesn't solve the problem, the user could do more debugging, the Intel article at the following link might help: http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors ___ 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] Regarding band structure
Dear sir Peter Blaha Yes sir i change the x by the fermi energy. with regards sikander From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 6:43 PM Subject: Re: [Wien] Regarding band structure And after that i edited the edit.case.insp What did you do at this step ? Did your replace the xxx by your actual fermi energy ? and after that when i run the x spaghetti so i get this Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed *From:* Oleg Rubel oru...@lakeheadu.ca *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 10, 2013 5:28 PM *Subject:* Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com mailto:sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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/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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Regarding band structure
Dear Sikander, maybe this experience of mine can be helpful. I also once had similar problems calculating the bandstructure of a big system (the size WAS the problem since the code worked well for average size systems). It turned out to be a compiler issue: the problem was gone when GotoBlas library was used. That was version 07.2. Good luck! Kateryna Dear sir Peter Blaha Yes sir i change the x by the fermi energy. with regards sikander From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 6:43 PM Subject: Re: [Wien] Regarding band structure And after that i edited the edit.case.insp What did you do at this step ? Did your replace the xxx by your actual fermi energy ? and after that when i run the x spaghetti so i get this Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed *From:* Oleg Rubel oru...@lakeheadu.ca *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 10, 2013 5:28 PM *Subject:* Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com mailto:sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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/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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 ___ 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] Regarding band structure
And after that i edited the edit.case.insp What did you do at this step ? Did your replace the xxx by your actual fermi energy ? and after that when i run the x spaghetti so i get this Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed *From:* Oleg Rubel oru...@lakeheadu.ca *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 10, 2013 5:28 PM *Subject:* Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com mailto:sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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/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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Regarding band structure
I do not know the reason but it may work. Instead of giving command x spaghetti -c give onlyx spaghetti.I assume this will work as it have worked for me many times. Regards: Yasir Ali Scientific Officer NINVAST NCP Complex Quaid Azam University Islamabad Pakistan From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 10:03 PM Subject: Re: [Wien] Regarding band structure Your approach is correct. I do not see anything wrong. When I run x spaghetti, this is what I see SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 51 SPAGH END 0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry. This may be a new line printed by Wien2k 13.1. So likely an older version is being used. On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam This is similar to a previously reported error: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html To know if it solves the problem or not, the user would have to apply the fix to the old verison or use 13.1. If it doesn't solve the problem, the user could do more debugging, the Intel article at the following link might help: http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors ___ 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
