[Wien] degeneracy problem in dipole matrix elements

2016-11-13 Thread Little Grass
Dear WIEN2k users, I'm trying to study the dipole matrix elements of MgO at Gamma point, but the dipole matrix elements between the degenerated bands seem to have been mixed together. Are there any ways to sort out the degeneracy, so that the dipole matrix elements are non-zero only for bands

Re: [Wien] degeneracy problem in dipole matrix elements

2016-11-13 Thread Xavier Rocquefelte
Dear Mengxi Wu If I clearly understand you, you are considering the GAMMA point where the bands are degenerate. At the GAMMA point these bands have the same symmetry to my point of view, explaining why the dipole matrix is non-zero. Thus your result is expected to my point of view. Best

Re: [Wien] Which Error (?) in W2Web

2016-11-13 Thread Gavin Abo
grep "making" $WIENROOT/makescratch The above terminal command should return in the output: echo making $scratch directory I looks like $scratch might have somehow got set to: -i Since the mkdir command does not have a -i option, it returns that "invalid option" error. I would first try

[Wien] charge density

2016-11-13 Thread boudiaf khadidja
Dear Wien2k user I use VIETA to plot the charge density ;But I need to know a way to plot or get the values of each range for the charge density; What can i do ? Best regardes. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] No convergence during Volume Optimization

2016-11-13 Thread Abderrahmane Reggad
Thank you Dr Pieper for your interesting to my questions. I have optimized the atomic positions before doing calculation. Tha thing that I didn't understand is that the convergence is reached for some points but not for others. For the "optimization notes " , there is no mention on the

[Wien] Which Error (?) in W2Web

2016-11-13 Thread Fecher, Gerhard
On one, and only on one, of my computers I receive: making -i directory mkdir: invalid option -- 'i' Try `mkdir --help' for more information. ERROR: option 1 does not exist! when I try to start the scf from w2web, has anyone an idea what that might be ? Ciao Gerhard DEEP THOUGHT in D. Adams;

Re: [Wien] charge density

2016-11-13 Thread Xavier Rocquefelte
Could you clarify your question. What do you mean by "each range"? - Energy range - Density value Le 13/11/2016 à 16:54, boudiaf khadidja a écrit : Dear Wien2k user I use VIETA to plot the charge density ;But I need to know a way to plot or get the values of each range for the charge

[Wien] What's the correct procedure for mBJ calculation

2016-11-13 Thread Abderrahmane Reggad
Dear Prof Tran In the page 14 of WIEN2k_lecture-notes_2013 , It's mentionned that the saving of the PBE calculation precedes the first mBJ initialization ( http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf) while in the userguide (

Re: [Wien] What's the correct procedure for mBJ calculation

2016-11-13 Thread Maciej Polak
Dear A. Reggad, I think it doesn't really matter when you save, you may not save at all if you don't want to, it's just good practice so you don't have to redo everything when you mess something up. Also, I would advice always reading the Userguide first, follow what you find there, and you

Re: [Wien] What's the correct procedure for mBJ calculation

2016-11-13 Thread Abderrahmane Reggad
Thank you Mr Polak for your answer Yes, you are about the userguide as a unique reference. I have followed the procedure of the first reference and I got results. Another question: I have got a gap value of 1.3 ev for my compound which is bigger than the experimental value (0.1 ev) with the

Re: [Wien] What's the correct procedure for mBJ calculation

2016-11-13 Thread Maciej Polak
You shouldn't modify case.in0abp unless you really know what you're doing. Default parametrization usually works very well, and if you want to change it, try the options that are given to you during second init_mbj_lapw. A difference that big means that there is probably something wrong

Re: [Wien] lapwso_mpi error

2016-11-13 Thread Gavin Abo
Ok, I agree that it is likely not due to the set up of the scratch directory. What version of ifort was used? If you happened to use 16.0.3.210, maybe it is caused by an ifort bug [ https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 ]. Perhaps you

Re: [Wien] vacancy

2016-11-13 Thread Viktor Zano
Dear Peter Of course I repeated that calculation few times, every time with a new session name and new directory Still without success. The reason I didn't want to use that higher symmetry was to do relaxation of the atoms (and vacancy) without enforcing symmetry considerations. Best regards,

Re: [Wien] vacancy

2016-11-13 Thread Peter Blaha
a) If one want to have some low symmetry (eg. P1) you should "label" the atoms. This means, in your supercell, call the atoms like "U 1" or "Si1", (any number in 3rd place will make this atom nonequivalent to non-labeled atoms (or to other labelled atoms). So just label enough atoms until

Re: [Wien] Which Error (?) in W2Web

2016-11-13 Thread Fecher, Gerhard
Dear Gavin, thanks for the answer, was helpful on a rainy sunday afternoon. It was the most stupid mistake, I guess you know which one (I wanted to do only one scf cycle for test purpose). The "bug" was sitting 20 cm in front of my monitor. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers