Dear SIESTA users,
Hello and good day!
I am trying to get the isosurface of a nanotube usind grid2cube tool and
LDOS.
The problem is that I am getting wrong values for my unit-cell vectors
like
75.58907511097422 0.000 0.000
0.000
Dear All,
I am facing problem with Optical Conductivity calculation using
siesta2.0 package. After scf calculation, the programme suddenly stops.
And also, I am not getting any error message. My input file structure is
as follows:
opticalcalculation .true.
optical.Broaden
Arun,
Two questions, 1. Are you using MPI? and 2. Are you running the code with
stderr redirected to your output file? i.e:
siesta in.fdf logfile
Regards,
Marty
2008/10/21 Arun Kumar Manna [EMAIL PROTECTED]
Dear All,
I am facing problem with Optical Conductivity calculation using
Javad,
The code is converting your lattice vectors from Angstroms to Bohrs (watch
out for this with things like nuclear positions too). I don't know what's
going on with your recompiled grid2cube problem, but on the plus side you
can ignore it and go back to the older build that gave you the
Dear Arun,
Try including the ampersand when redirecting your output:
siesta input.fdf outputfile
Although this is probably not very helpful; try running the calculation with
a copy of siesta that does not include MPI at all.
Cheers,
Marty
2008/10/21 Arun Kumar Manna [EMAIL PROTECTED]
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