Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Peter Blaha
mBJ works very well for bandgaps of s,p and even 3d electrons. HOwever, it is too weak to handle the atomic-like 4f electrons properly. xxx+U can handle the 4f electrons, but still very often the gap is too small (because it is then determined by the "other electrons" in 4f compounds), or one

[Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam
Dear all I am doing calculations using mBJ plus U, but when the calculations complete, I get that energy is not converged. But when I check the SCF file I get a constant value of 0.52341000 for energy convergence and 0.34568 values for charge convergence. So I don't understand on the logic.

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-08 Thread Tomas Kana
Dear Pablo,  If you want to visualize this structure in XCrysDen, you may try to use  x supercell  make 1x1x1 supercell with zero shift and zero vacuum and use  P when asked for lattice type.  cp case_super.struct case.struct  and try it again in XCrysden HTH  Tomas  "Dear

[Wien] Problem with k-parralel

2016-03-08 Thread Maciej Polak
Dear WIEN2k users and developers, I encountered a very strange problem. Sometimes (50/50 chance), the calculations using just k-parallel will not finish. This exact same case, when submitted again (it sometime takes more tries) finishes with no problem. Sometimes it crashes after a few

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam
Dear Gavin abin Thanks Sir for the reply, but I ran it for 60 cycle two times with commands runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 Regards Sikander On 8 Mar 2016 14:36, "Gavin Abo" wrote: > How many cycles did the calculation run for and what did you set for the >

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Gavin Abo
How many cycles did the calculation run for and what did you set for the maximum number of iterations (i.e., the number that you set for the -i option)? If you did not use the -i option, just run_lapw or runsp_lapw The program will run up to 40 cycles by default. It is common for a mBJ

[Wien] General question on NMR

2016-03-08 Thread Pascal Boulet
Dear all, A colleague of mine who is doing experimental H-NMR measurements on molecules grafted on gold nanoparticules asked me whether it is possible or not to run NMR calculations. Since I have no experience at all on this kind of calculation, I would like to know if someone could tell me

[Wien] Problem with k-parallel

2016-03-08 Thread Maciej Polak
Dear WIEN2k users and developers, I encountered a very strange problem. Sometimes (50/50 chance), the calculations using just k-parallel will not finish. This exact same case, when submitted again (it sometime takes more tries) finishes with no problem. Sometimes it crashes after a few

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam
Dear Laurence Marks Thanks for your reply, Sir, actually we did mBJ+U calculations for parent compound. We got the convergence. Then we produce the vacancies in the parent compound, for that when we run the mBJ+U we get this problem i.e.

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Laurence Marks
Repeating myself, please run the command I sent. All anyone can do with the information you have provided to date is guess, probably wrong. On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam wrote: > Dear Laurence Marks >

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-08 Thread delamora
Dear Tomás (with an accent as in spanish), I am not interested in visualizing the structure, I just want to express that there is a problem, but what I see is that it is with XCrySDen and not with WIEN2k. If you change the gamma angle just a little then the structure can be

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Fecher, Gerhard
May be it is off-topic, but what is the physics behind mBJ+U ? or is that just a question on why a feature of Wien2k does not work as expected ? 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