[Wien] Problem with Volumen Optimization

2011-05-06 Thread Jose Alfredo Camargo Martinez
Hi To calculate Volume Optimization, I follow the procedure set out in page 28 of the user guide, but I get no graphics. I use Wien2k_11. What is correct procedure? Thanks Jos? A. Camargo -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Problem with Volumen Optimization

2011-05-06 Thread Ghosh SUDDHASATTWA
get no graphics. I use Wien2k_11. What is correct procedure? Thanks Jos? A. Camargo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/8704a9f8/attachment.htm

[Wien] Fundamental Question of Spin-orbit

2011-05-06 Thread Chiung-Yuan Lin
Dear all, I have the following fundamental questions coming to my mind when recently doing Wien2k SOC calculations: Is the SOC contribution in a DFT calculation negative definite? Or more precisely speaking, is E_{noSO} - E_{SO} always 0 ? I just realize that the above statement seems to be

[Wien] dipole transition matrix element

2011-05-06 Thread Nikolay
Dear all, I would like to calculate for simulation of RXES following matrix element: i|d|f where i is a core state, d is a dipole operator and f is a final state. As far as I understand, I can calculate only square of this matrix element |i|d|f|^2 using TETRA and XPEC as |i|d|f|^2 = DOS * M where

[Wien] dipole transition matrix element

2011-05-06 Thread Robert Laskowski
Hi, I have a version of the optic program that can do this for s and p cores states. Robert On Friday 06 May 2011 14:27:31 Nikolay wrote: Dear all, I would like to calculate for simulation of RXES following matrix element: i|d|f where i is a core state, d is a dipole operator and f is a

[Wien] dipole transition matrix element

2011-05-06 Thread Nikolay
Dear Robert, thanks a lot for the quick answer. I am interested in p cores. Is it standard version of the OPTIC program or your own modification? If so, sould you please provide it somehow? My e-mail address is smolentsev at mail.ru Best regards, Nikolay Fri, 6 May 2011 14:42:25 +0200 ?? ??

[Wien] dipole transition matrix element

2011-05-06 Thread Huolin Xin
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[Wien] x symmetry -up ERROR: negative position in rstruc

2011-05-06 Thread Dat Do
at msu.edu - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/4b5ed19b/attachment.htm

[Wien] dipole transition matrix element

2011-05-06 Thread Kevin Jorissen
It would be very easy to modify XSPEC or TELNES to produce the quantity you want. cheers, Kevin 2011/5/6 Huolin Xin hx35 at cornell.edu: Hi Robert, I am interested in this code as well. On Fri, May 6, 2011 at 8:42 AM, Robert Laskowski rolask at theochem.tuwien.ac.at wrote: Hi, I have

[Wien] Fundamental question on constraint dft calculation of effective U by Madsen and Novak

2011-05-06 Thread Dat Do
and Astronomy Department, Michigan State University, East Lansing, Michigan, 48824, US. Email: dodat at msu.edu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/9cd309e8/attachment.htm