[Wien] (no subject)

with the new structure obtained from sgroup for initialize calculations and construct a new struct file? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100224/84d6ba13/attachment.htm

[Wien] volume optimization and force minimization

. Thanks in advance. regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100224/768d5d5f/attachment.htm

[Wien] volume optimization and force minimization

Unless something has changed, forces are not implemented for spin-orbit correctly so you cannot do a force minimization with them (unless you do some tricks, i.e. minimize the enegy by hand not using the code). For spin/U the question is how large a difference does this make to the electron

[Wien] volume optimization and force minimization

: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100224/8c7beb20/attachment.htm

[Wien] volume optimization and force minimization

No, you cannot compare energies with/without spin-orbit, they are different physics. You could optimize the volume after adding it in (not internal co-ordinates) and this would be reasonable to do. 2010/2/24 shamik chakrabarti shamikphy at gmail.com: Dear?Laurence Marks Sir, ?? ? ? ? ? ? ? ? ?

[Wien] Bad formation energies for the charged vacancies

Dear Wien2k users and developers, I'd like to refresh the discussion about the total energies of the charged cells which took place three years ago: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008711.html I'm trying to calculate the formation energy of the Hydrogen vacancy in

[Wien] Bad formation energies for the charged vacancies

Please see the next email on the list: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008713.html I think this is right and you take V0 from case.output0 (it is printed there). You should do an empty cell test (no electrons) to verify this and the units of V0, perhaps also looking

[Wien] volume optimization and force minimization

Sorry, I am not an expert on Fe although I think you only want spin-orbit for heavy atoms. 2010/2/24 shamik chakrabarti shamikphy at gmail.com: Dear Laurence Marks Sir, ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? We are doing calculation on a system which has Fe atom as the most atomic numbered atom.

[Wien] Bad formation energies for the charged vacancies

I've started some tests after the first query and it seems we might miss a term in the total energy. I created a clmsum-file (density) which is constant and is normalized to one and put this into a cell with a single H nucleus. So it refers to the test case of a H+ ion in a lattice, where I do

[Wien] parallel wien2k

Dear Laurence and All, Thank you very much for the information. It has been very helpful in clarifying some of the issues. Based on your input, I was able to prepare the .machines in the correct format, I believe: .machines: # lapw0: nx59:2 nx58:2 1:nx59 1:nx59 1:nx58 1:nx58 granularity:1