[Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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

[Wien] Number of memories in MSR1a for big calculations

2013-09-10 Thread Laurence Marks
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

Re: [Wien] Regarding band structure

2013-09-10 Thread Oleg Rubel
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

Re: [Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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):

Re: [Wien] Regarding band structure

2013-09-10 Thread Oleg Rubel
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

Re: [Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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

Re: [Wien] Regarding band structure

2013-09-10 Thread Gavin Abo
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

Re: [Wien] Regarding band structure

2013-09-10 Thread sikandar azam
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:

Re: [Wien] Regarding band structure

2013-09-10 Thread foyevtsova
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

Re: [Wien] Regarding band structure

2013-09-10 Thread Peter Blaha
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=

Re: [Wien] Regarding band structure

2013-09-10 Thread Yasir Ali
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