[Wien] Ba8Ge32A11 EFG

SYMMETRY OPERATIONS > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. >1 > 0 0 1 0. > 1 0 0 0. > 0 1 0 0. >2 > 0 1 0 0. > 0 0 1 0. > 1 0 0 0. >3 > > Thanks for yo

[Wien] Ba8Ge32Al11 EFG

Dear Xavier Thank you very much for your help, I modified the case.structure file and it seems to work. I just have one more question did you run this calculation in parallel or which type of machine do you have because it seems to be really fast? Regards Sergio Y. Rodriguez Physics Department

[Wien] Ba8Ge32A11 EFG

Dear Wien2k users: I am trying to obtain the EFG for the system Ba8Ge32Al11 with 3 vacancies, I already did this calculation for Ba8Ge31Al12 with 3 vacancies, the symmetry group is the same in both cases, but the problem I am facing is in the scf cycle, it crashes in the first lapw0, but I do not

[Wien] DMAT and orbital momentum

? Regards, M. Ilkhani - Never miss a thing. Make Yahoo your homepage. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080326/7d04aba7/attachment.html

[Wien] Problems on compiling wien2k in parallel mod

You are missing routines belonging to scalapack (sl_init, `blacs_gridinfo',..) Either you need additional libraries (belonging to the scalapack package) or you have incopmpatible compilers (some have one `_` other*s no '_' underline character appended. Nilton schrieb: > Dear Wien users, > > I

[Wien] Compilation of Wien2k on tcsh (bash) shell --- question about parallel version

You are using in your script: #!/bin/sh and the error says: Ambiguous output redirect. run_lapw -p -ec 0.0001 -cc 0.001 -NI >/home/nanoenergy/a/qiub/third/STDOUT 2>&1 Probably the above line is incorrect in your script. (I don't know how to redirect in the /bin/sh shell. Bo Qiu schrieb: > D