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
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
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
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):
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
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
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
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:
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
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=
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
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