[SIESTA-L] grid2cube error

2008-10-20 Thread Javad Hashemi
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

[SIESTA-L] Problem with optical calculation

2008-10-20 Thread Arun Kumar Manna
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

Re: [SIESTA-L] Problem with optical calculation

2008-10-20 Thread Marty Blaber
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

Re: [SIESTA-L] grid2cube error

2008-10-20 Thread Edan Scriven
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

Re: [SIESTA-L] Problem with optical calculation

2008-10-20 Thread Marty Blaber
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]