[Wien] Structure Optimization of Monoclinic cases

2010-06-16 Thread Ghosh SUDDHASATTWA
the equilibrium energy lattice parameters. Thank you in advance Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100616/4f9eb8be/attachment.htm

[Wien] SDW calculation ?

2010-06-16 Thread Stefaan Cottenier
My question is regarding the spin structure for a SDW calculation. As far my knowledge, the unit cell need to be extended in a particular direction, equivalent or greater than the wave vector, i.e. in case of Cr, the unit cell length has to be 50 A, which is the magnitude of the wave vector.

[Wien] WARNING IN Commandline: x lstart

2010-06-16 Thread Sylvain Cristol
Hi, I think there is a problem in the automatic setting of R0 in the last version of structgen. If I create the case.struct file from case.cif, I get R0=0.05 for Re and lstart runs without any warning. If I enter manually the positions in structgen I get R0=0.0001 for Re and lstart

[Wien] WARNING IN Commandline: x lstart

2010-06-16 Thread Peter Blaha
I cannot verify such a problem. In my w2web/structgen it sets R0 correctly. Sylvain Cristol schrieb: Hi, I think there is a problem in the automatic setting of R0 in the last version of structgen. If I create the case.struct file from case.cif, I get R0=0.05 for Re and lstart runs

[Wien] SDW calculation ?

2010-06-16 Thread Lyudmila V. Dobysheva
Susanta Mohanta wrote My question is regarding the spin structure for a SDW calculation. The WIENNCM package that is developed by R Laskowski gives a possibility to make an SDW using small unit cell with the help of generalised Bloch theorem. Though, it would be interesting to compare the

[Wien] k-point parallelization in WIEN2K_09.1

2010-06-16 Thread Kakhaber Jandieri
Dear prof. Blaha I do NOT believe that k-point parallel with an older WIEN2k was possible (unless you set it up with rsh instead of ssh and defined a .rhosts file). But it is really possible. I checked again. I even reinstall the WIEN2K_08.1 aiming to verify that the options are the same

[Wien] k-point parallelization in WIEN2K_09.1

2010-06-16 Thread Peter Blaha
No, there was no change! Did you set shared memory ?? This would also explain why everything runs on one machine ?? Kakhaber Jandieri schrieb: Dear prof. Blaha I do NOT believe that k-point parallel with an older WIEN2k was possible (unless you set it up with rsh instead of ssh and

[Wien] Wien mailing list submissions

2010-06-16 Thread ibrahim soliman
Hi Sir please submet me in wien mailing list thanks ibrahim -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100616/4344026c/attachment.htm

[Wien] energy bands plot

2010-06-16 Thread Ramkumar Thapa
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[Wien] optical properties of Graphite

2010-06-16 Thread Mohamad Monazam
to me that graphite is conductor. Any hint appreciated. Sincerely Mohammad -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100616/11a53078/attachment.htm

[Wien] energy bands plot

2010-06-16 Thread Hajari Nejatii
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100616/4699c998/attachment.htm