[Wien] install wien2k on netbook

Dear Carmen, I don't understand what you mean when you say that it doesn't set WIEN2k. Are you able to successfully compile or is your problem in the compile stage? If you are having trouble in the compile stage, may I recommend the following website for details:

[Wien] parallel under sge environment

Still the analysis is not complete: In your job you requested 4 slots. In your job.error I can see 3 attempts to connect to remote hosts (r105-n15,r108-n84 and r103-n2), but not 4. Furthermore I see 2 times: lapw0 END ??? how does the corresponding .machines file look ? When you request 4-8

[Wien] struct file of Fe

Hi shamik, Your structure file is wrong because no of symmetry operation is zero. You have to do init_lapw properly. If not works,?i will send you the structure file. swati --- On Wed, 21/4/10, shamik chakrabarti shamikphy at gmail.com wrote: From: shamik chakrabarti shamik...@gmail.com

[Wien] struct file of Fe

Hi Shamik, Swaty, I met this problem some time ago. As it turned out, it's enough to run 'x symmetry' to add correct symmetry operations to case.struct file. You don't need to perform full init operation for it. Best regards, Maxim Rakitin Postgraduate student South Ural State

[Wien] [Wien2k Users] Internal Coordinates Minimization of Supercells: Correlation of forces in Supercell and actual cell

/mmm. Has anybody given it a thought or my logic is not at all considering? Any suggestions -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/c720111e/attachment.htm

[Wien] struct file of Fe

Of course, an experienced user can play many tricks and shortcuts, but your advise is incomplete. x symmetry produces a file case.struct_st which contains the updated symmetry operations. Thus, without init_lapw you have to copy this file to case.struct, otherwise the symmetry operations

[Wien] Fermi contact chemical shift

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[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

There is no physics involved in constraining the 1s wavefuction to zero at an arbitrary radius RMT. It is anyway constrained to be zero at r=infinity and only this is meaningful. It seems pretty clear that the results are as they are, whether you like it or not. If you want to cheat the

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

A few comments, and perhaps a clarification on what Peter said. Remember that while Wien2k is more accurate than most other DFT codes, it still has approximations with the form of the exchange-correllation potential and in how the core wavefunctions are calculated. Hacking by applying unphysical

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

let me comment. I do not recommend to use the Lundin-Eriksson functional. While the contact hyperfine field for 3d atoms is improved, we realized that it violates important sum rule for the exchange-correlation hole, which is imposed by the density functional theory. This brings several