[Wien] so calculation error

Dear Sir/Madam, I am using Wien2k package to do SpinOrbit calculation of a perovskite compound . I have spin polarised calculation.I have done exactly same steps to do SO calculation as given in userguide. But at the end LAPW2 is crashed. In error file it is showing the error cp: cannot stat `.in

[Wien] Wien2k mpi execution

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[Wien] Wien2k mpi execution

You have not told your mpi command what machines file to use, it should be something similar to setenv WIEN_MPIRUN "mpirun --np _NP_ -machinefile _HOSTS_ _EXEC_" WARNING: exactly what depends upon your system. 2012/2/23 Celine Hin : > Dear Wien2k users, > > WIEN2k has been compiled with fine gra

[Wien] band structure

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[Wien] thin films

dear I have problems in the calculation of thin films. With your help, you could not provide me with a film structure that has run in and converging. Des I thank you for your cooperation Dr Antonio Vanderlei dos Santos

[Wien] Spin polarization calculation of Pauli Paramagnet

>>> AND now to my question: the specific phase that was explored was >>> reported elseware "as weak parameagnetic with temperature >>> independent". SP calculations gave me more realistic volume than >>> non-SP. Is it a coincidence? >> The best simulation in a "static bandstructure approach" woul

[Wien] SP calculations for paramegnets?

have any response on that!!! Victor Y. Zenou PhD student Department of Materials Engineering BGU? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120223/860d2c11/attachment.htm>