[Wien] [Wien2k Users] Running MPI parrallelization in Wien2k
Dear Wien2k users, I am running Wien2k and all parallel libraries MPI, Scalapack, PBlas and FFTW have been included during the compilation of Wien2k. Our queuing system is SGE. There are scripts available in the FAQ which is suited for SGE queuing system. I would like to know as to how we can invoke parallel jobs from the w2web. After the SCF is initialized, do we have to click the parallel option in the w2web and then run the SCF cycle? But how does Wien2k know we are running through SGE queuing system? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100127/683650bb/attachment.htm
[Wien] [Wien2k Users] Global Energy parameter
Dear Wien2k users, I have a general question on the global energy parameter in case.in1 file. In which case the energy parameter is different for d and f orbitals? If they are kept same and that is what I usually do, then what would be the implication of having it different in the .in1 file for d and f orbitals? Any suggestions? Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100127/524ea356/attachment.htm
[Wien] [Wien2k Users] Global Energy parameter
In which case the energy parameter is different for d and f orbitals? In those cases where you do have valence f-electrons, or when the f-states are only slightly above E_fermi. If they are kept same and that is what I usually do, Don't make such decisions yourself, unless you have a good reason to do so. You can rely on what is given in the in1 file that is generated for you. then what would be the implication of having it different in the .in1 file for d and f orbitals? In many cases, the only difference will be that your total energy is a bit higher than it should be (I think). Stefaan
[Wien] [Wien2k Users] Global Energy parameter
Hi Stefaan, I hope you remember that you gave the suggestion of changing the energy parameter from 0.90 to 1.3. (my earlier mail on some errors) After you suggested that, I have kept the energy parameter for d and f orbitals as 1.30 (1.20 also is quite a good value, the ENE increases only slightly). The default value of 0.30 does not seem to work. So I changed it. Suddhasattwa -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan Cottenier Sent: Wednesday, January 27, 2010 6:57 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Global Energy parameter In which case the energy parameter is different for d and f orbitals? In those cases where you do have valence f-electrons, or when the f-states are only slightly above E_fermi. If they are kept same and that is what I usually do, Don't make such decisions yourself, unless you have a good reason to do so. You can rely on what is given in the in1 file that is generated for you. then what would be the implication of having it different in the .in1 file for d and f orbitals? In many cases, the only difference will be that your total energy is a bit higher than it should be (I think). Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] [Wien2k Users] Global Energy parameter
I hope you remember that you gave the suggestion of changing the energy parameter from 0.90 to 1.3. (my earlier mail on some errors) No, I don't remember that ;-) After you suggested that, I have kept the energy parameter for d and f orbitals as 1.30 (1.20 also is quite a good value, the ENE increases only slightly). The default value of 0.30 does not seem to work. So I changed it. Please consider using the -in1ef option, which should give you optimal global linearization energies. The default 0.30 is often too low for systems with f-electrons (heavy elements == high Fermi energy == 0.30 is too far below E_fermi to be a good global linearization energy). Stefaan
[Wien] cohesive energy calculation
Hi I am new user . I am trying to find the energy of Zr(hcp) metal when lattice parameter are too long more than 10A but for such big lattice constant scf cycle is not running and showed an error message in lapw0. Is it installation problem while it is running for real lattice parameter. -- mayank
