[Wien] Invitation to connect on LinkedIn

2012-02-29 Thread Ram Kumar Thapa via LinkedIn
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[Wien] Some confirmation regarding SO calculation

2012-02-29 Thread Vinayak Mishra
ahead. Thank you very much in advance for your attention and time. V. Mishra -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/b196a87d/attachment.htm

[Wien] Some confirmation regarding SO calculation

2012-02-29 Thread Peter Blaha
You cannot expect unique answers. All this may depend on the system AND on the properties you are interesting. Adding RLO: There is a good reason why N (NO) is the default for initso. RLOs are mainly usefull for elements with semicore p-states ( do you have them ??) and for TOTAL

[Wien] problem in making case.vectorup_1

2012-02-29 Thread Saba k
as I do not have a memory shared then during compile I said this option no -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/d1698586/attachment.htm

[Wien] problem in making case.vectorup_1

2012-02-29 Thread Peter Blaha
Did you make a.machines file ? Please read the UG. Am 29.02.2012 14:13, schrieb Saba k: Dear all, I use Wien2k 10.0, Mkl 10.2.5.035 Ifort 11.1 on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi I study a fcc bulk, It is a complex system and also spin

[Wien] problem in making case.vectorup_1

2012-02-29 Thread Samaneh J
http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/20120229/c6e98d54/attachment.htm

[Wien] Lapw1

2012-02-29 Thread ben amara imen
and thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/6e044f83/attachment.htm

[Wien] Wien2k_11 ORB execution

2012-02-29 Thread César de la Fuente
Dear Prof. Blaha, I've just re-started the calculations by using a different directory but with same in- and in*c-files !!!, and NOW the ORB-prog is working fine. ( of course without recompiling the soft as you suggested, but without doing any different configuration). To be honest, I don't

[Wien] problem in making case.vectorup_1

2012-02-29 Thread Peter Blaha
Can you do: ssh localhost and get logged in without password ?? Am 29.02.2012 16:02, schrieb Samaneh J: Thank you for the answer, for sure I made the machine file according to the UG. this is my .machines granularity:1 1:localhost 1:localhost 1:localhost 1:localhost then, as I

[Wien] problem in making case.vectorup_1

2012-02-29 Thread Samaneh J
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[Wien] Lapw1

2012-02-29 Thread Laurence Marks
In most cases this is because you did the initialization wrong, probably bad RMT values. Please attach your case.struct file. 2012/2/29 ben amara imen imen.benamara5 at gmail.com: Hello! i'm trying to determine the electronic structure of my compound, but when I run the? SCF, i get the

[Wien] The band structure of CuAlO2- SG 166

2012-02-29 Thread Osama Yassin
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[Wien] The band structure of CuAlO2- SG 166

2012-02-29 Thread Peter Blaha
xcrysden bilbao crystallographic server ... eventually ctreate case.klist_band (just two directions) by hand. Am 29.02.2012 20:52, schrieb Osama Yassin: Dear Prof Blaha With reference of your work in PHYSICAL REVIEW B 79, 165209 2009, about the band structure as given in Fig 2 and