Re: [Wien] Fw: Optical property calculation when spin orbit added

And yes, you should not add RLO (relativistic local orbitals) for optics [ http://susi.theochem.tuwien.ac.at/reg_user/limitations/ ]. NX number of atoms for which *RLO* is added <- Should be obvious that this and the NX1 lines related to RLOs should be deleted from

Re: [Wien] Fw: Optical property calculation when spin orbit added

If you are editing case.inso by hand, for NX and NX1, the X needs replaced by a number. Though, I would think that would want to use the nice and easy to use interactive initso script in the terminal. [1] [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10625.html On

Re: [Wien] Fw: Optical property calculation when spin orbit added

Dear Dr. Abo Thank you for your instruction. I already have tried that post in the forum. It also gave me the same error for "x lapwso -up". About the inso file; Yes I do have case.inso in the working directory and it is copied bellow. Please have a look on it and please tell me if something is

Re: [Wien] Fw: Optical property calculation when spin orbit added

It has been awhile such that I don't remember, but I believe it was recommended not to use runsp_lapw with "-s lapw1 -e lcore" anymore as seen inthe post at [1] even though you still find a reference to it in the WIEN2k 17.1 usersguide under the optic section "8.17.1 Execution" on page 177

[Wien] PhD position in G. Madsens group at the TU Vienna

Please find enclosed the advertisment of a PhD position in G. Madsens group at the TU Vienna. Regards -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX:

Re: [Wien] error in vorb continues...

Did you check whether this is the only structurefile that does not work ? You may try to run the optimize job in the reversed order with largest volume first. Also check the scf_xxx and output_xxx files if any warnings or numerical overflows appear. Ciao Gerhard DEEP THOUGHT in D. Adams;

Re: [Wien] error in vorb continues...

What about L2NTV_V.outputorbup, any problematic messages seen in it similar to "Conflict in atom orb. number" [1]? [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07531.html On 7/6/2017 8:46 AM, shamik chakrabarti wrote: Dear Gerhard, I have done 0%

[Wien] Problem with clmextrapol_lapw / clmaddsub in spin polarized SO cases

This issue probably appeared already in older versions, here I found it with the latest 17.1 When trying to use clmextrapol_lapw in a optimize job for a spin polarized case with SO, it fails. (note using dstart up/dn instead of clmextrapol works without problems) I used Fe as simple test case

Re: [Wien] error in vorb continues...

Dear Gerhard, I have done 0% reduction during a normal SCF run, while have done 6% reduction during volume optimization run. No, I have not received any other error files other than uporb.error. with regards, On Thu, Jul 6, 2017 at 7:30 PM, Fecher, Gerhard

Re: [Wien] error in vorb continues...

I guess youre rmt's are too large, did you reduce them during initialisation (when saving the structure) to account for the 10% volume reduction ? Did you receive other error files that were not empty ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the

Re: [Wien] 答复: 答复: error in vorb continues...

Dear Gerhard, The calculation for original structure is running fine. The error has come during the SCF of -10% structure. Why it has come during structure optimization? Does it mean that 10% reduced structure is wrong in such a way, the error appears during -orb calculation??

[Wien] On the usage of constant V-matrix

Dear Wien2k developers and users.. 1- When it is useful to use LDA+U correction with constant V-matrix?. 2- Is it only applicable with LDA? 3- What are the necessary steps to do it?. Is the procedure, suggested by F Tran, the only way to do LDA+U correction with constant V-matrix?

Re: [Wien] 答复: Error information during installation of WIEN2k_16.1 on CentOs7

Obviously, you did not calculate anything I think no one can help with that information Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

[Wien] 答复: Error information during installation of WIEN2k_16.1 on CentOs7

I followed the 'Quick start'(TiC) of userguide, and ran Volume Optimization, however I didn't get any figure, and showed the below. Would you please tell me where is my problem? Thank you very much. Optimize volume, c/a-ratio, ... [http://localhost.localdomain:9206/tmp/89178-7175.png] Download

Re: [Wien] Error information during installation of WIEN2k_16.1 on CentOs7

and what is the problem ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and

Re: [Wien] Error information during installation of WIEN2k_16.1 on CentOs7

there is nothing wrong do not mix up compilation errors (there is none) from ifort, cc, or linking with messages from make. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the

Re: [Wien] 答复: 答复: error in vorb continues...

whoever you are, I think you are answering the wrong topic Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H.

Re: [Wien] 答复: error in vorb continues...

Does it run for your original structure ? Did you first run a scf cycle for the original structure before you started anything about optimization and the calculation converged ? If not, you should try this first. If you did, then put the first structure into a separate folder and try whether

Re: [Wien] 答复: error in vorb continues...

Dear Gerhard, Yes the error appears during volume optimization process. For the first structure the error appears during SCF. with regards, On Thu, Jul 6, 2017 at 11:48 AM, 刘 洋 wrote: > Thank you for your mail. > > I just found the Error during the

Re: [Wien] error in vorb continues...

Does the error appear only during optimization or already in a regular scf cycle ? Is your structure correct ? (in most cases of questions here in the forum it is not) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is