[Wien] Optimization of volumen + TB-MBJ potential.

2011-05-25 Thread t...@theochem.tuwien.ac.at
The problem comes probably from the subroutine brj.f (the Newton algorithm can not find the solution to the equation). Does the problem appear for all volumes? Maybe you could send a zip file which contains all input files such that we can test it ourself. But, beside this I do not recommend to do

[Wien] spin-orbit coupling and magnetic anisotropy

2011-05-25 Thread pieper
Dear community A question concernig spin-orbit coupling, and from there magnetic anisotropy: From Pavel Novak's lecture notes on the calculation of so-coupling in Wien2k I understand that this contribution to the Hamiltonian is taken into account within the RMT only. Am I correct that, thereby, Wi

[Wien] Post-doctoral position - Bordeaux France

2011-05-25 Thread Carlier Dany
-- Dany CARLIER-LARREGARAY ICMCB-CNRS Ma?tre de conf?rences - Universit? Bordeaux1 33 5 40 00 35 69 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/8b9a833c/attachment.htm> -

[Wien] Optimization of volumen + TB-MBJ potential.

2011-05-25 Thread Jose Alfredo Camargo Martinez
?nez -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/2f5a75a6/attachment.htm>

[Wien] errors WIEN2K

2011-05-25 Thread Tetyana Zayar
Dear Prof. Peter BALAHA I am new user Wien2k. My configuration for Wien2k: Ubuntu 10.10 and Intel Fortran. Compilation is wery vell. I am trying to run SCF in TiC crystal. By x_lstar, I see Commandline: x lstart -up -c Program input is: "13 -6.0 " SELECT XCPOT: recommended: 13: PBE-GGA (

[Wien] Installation Doubt...

2011-05-25 Thread M. Mahendran (Assoc Prof)
Respected Sir, I am the new user for WIEN2K program package. We are very interest to work on this program package. In our lab we have a good facility for carry out this work. We have a Linux (Ubntu) operating system and we installed XCrySDen sofrware for crystal visualisation purpose. Please teach

[Wien] errors WIEN2K

2011-05-25 Thread Peter Blaha
This problem was mentioned (and answered) several times in the mailing list. You need to search the previous mails at www.wien2k.at and read the relevant solutions. PS: For me it is NOT clear why this happens at all. The structgenerator of w2web should "know" the "Z" and then put the proper R0 i

[Wien] Data meaning in WIEN2K

2011-05-25 Thread Stefaan Cottenier
> can you tell me what : > DUPxxx > DTOxxx > NUPxxx > NTOxxx > CUPxxx > CTOxxx > FCAxxx > FGLxxx > refers to See section 4.4 of the usersguide and/or explanatory sentences just before these labels in the case.scf file. Stefaan

[Wien] errors WIEN2K

2011-05-25 Thread Karen tim
Dear *Tetyana Zayar *please use the W2web user interface its more simples for every one* * -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/988f0925/attachment.htm>

[Wien] Data meaning in WIEN2K

2011-05-25 Thread Karen tim
xxx *>>* NUPxxx *>>* NTOxxx *>>* CUPxxx *>>* CTOxxx *>>* FCAxxx *>>* FGLxxx *>>* refers to* -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/42f60866/attachment.htm>

[Wien] Data meaning in WIEN2K

2011-05-25 Thread Karen tim
Dear Prof. Peter BALAHA can you tell me what : DUPxxx DTOxxx NUPxxx NTOxxx CUPxxx CTOxxx FCAxxx FGLxxx refers to thank you. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110525/5d51b