[Wien] SP calculations for paramegnets?

2012-02-23 Thread Viktor Zano
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

[Wien] Spin polarization calculation of Pauli Paramagnet

2012-02-23 Thread Stefaan Cottenier
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 would probably be

[Wien] Wien2k mpi execution

2012-02-23 Thread Celine Hin
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120223/05f770a7/attachment.sh

[Wien] band structure

2012-02-23 Thread Saba Sabeti
-- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120223/719eae2d/attachment.htm

[Wien] Wien2k mpi execution

2012-02-23 Thread Laurence Marks
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 celhin at vt.edu: Dear Wien2k users, WIEN2k has been compiled

[Wien] so calculation error

2012-02-23 Thread Yundi Quan
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