Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
The symmetry of P 2_1 3 (198) is (for example for the FeSi (cP8) structure) reduced to the coloured groups as follows (' = (time inv.)) 0 0 1 ==> P 2_1' 2_1' 2_1 (19.27) (4 Sym. Ops.) 1 1 1 ==> R 3 (146.10) (3 Sym Ops.) These are just the numbers of symmetry operations you find with

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
PS: One can also find this out by doing two calculations, one without symmetry (put M into some arbitrary direction and accept initso changes); one with the suggestion of symmetso. Am 30.11.2016 um 22:00 schrieb "Niedermayr, Arthur": Hello wienusers, thank you all for your thoughts! @ Mr.

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
I think this is also true for P213. As I said, I think the statement in the UG is wrong. symmetso is correct. Am 30.11.2016 um 22:00 schrieb "Niedermayr, Arthur": Hello wienusers, thank you all for your thoughts! @ Mr. Nestoklon: Thank you, I will for sure try your solution. @ Mr. Fecher:

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread "Niedermayr, Arthur"
Hello wienusers, thank you all for your thoughts! @ Mr. Nestoklon: Thank you, I will for sure try your solution. @ Mr. Fecher: Sorry that I didn't mention it, I got the too-high-symmetry issue, when I exactly did what you said: (all in w2web) 1) scf without spin orbit 2) initso_lapw in w2web

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
I did recently calculations for that space group with SO for spinpolarized cases. The details of the symmetry operations and which have to be removed should all be in the output of symmetso I had no problems Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread Abderrahmane Reggad
Thank you a lot Dr Pieper for your contribution I have already given the question to Dr Elias and I am wainting Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread pieper
You put the same question in front of Elias, and since he is a very distinguihed expert with Wannier representations I will leave the answer to that one to him ... I just propose that you find out why by looking up Wannier functions in your favorite solid state physics text (e.g. Ashcroft &

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
As far as I know, initso (in a spin-polarized case) is supposed to create case.ksym anyway, so there is no need do this copying ?? Or is there a bug in (recent) initso ?? On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote: To avoid this behavior (which, I believe, is a bug) and DO NOT assume

[Wien] Parallel execution in clusters

2016-11-30 Thread Rajiv Chouhan
> Hi, > > I am using WIEN2k in cluster with mpi parallelization. I have written the > script to run the job in machine using pbs script in the slurm platform of > the same cluster. I have attached the link to the snapshot of the jobs > running in the cluster in two nodes001 and node004. In both

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread Abderrahmane Reggad
Thank you Dr Assmann for the clarification Now , Can we consider a part of d electrons as localized and the other part as itinerant (for example half and half )? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread Abderrahmane Reggad
Thank you Dr pieper again for the clarification Now, It's clear for me Another question is as follows: How to consider electrons (for example d electrons ) as localized or itinerant or half half or it's considered within the calculation? Best regards -- Mr: A.Reggad Laboratoire de Génie

Re: [Wien] Concerns on the obtained values of momentum matrix elements

2016-11-30 Thread Peter Blaha
I think it should be correct. And it is easy to verify: Just calculate also the matrix elements for n+-1 and you should see that this crossing occurs On 11/30/2016 04:05 PM, Yong Woo Kim wrote: Dear Prof. P. Blaha Thank you very much for your reply. I understood about the change of sign

[Wien] Concerns on the obtained values of momentum matrix elements

2016-11-30 Thread Yong Woo Kim
Dear Prof. P. Blaha Thank you very much for your reply. I understood about the change of sign relating to the phase change. About the abrupt change, I have checked my band structure and yes there were indeed places where the bands cross each other. The abrupt change occurs quite a lot near the

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread pieper
You should recognize that the local atomic spheres are just a theoretical construct to arrive at a (very good) set of basis functions. It has nothing to do with wether or not the d-orbitals you describe with them are localized or not, or with the size of the gap, the magnetic moment ... It

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Mikhail Nestoklon
To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion if it does not exist in the structure I do the following:  AFTER initso_lapw I copy original structure with the proper symmetry to the one which is used in k generation $ cp *.struct *.ksym After this, rerun the k

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
the easiest way is to use w2web use your calculation without SO and then go to the point initso_lapw in UTILS and follow it step by step it will determine the new symmetry for the spinpolarised case with SO (x symmetso) Note that your final symmetry will depend on the direction of the

Re: [Wien] [solved] Why I am getting total forces as partial forces in mBJ

2016-11-30 Thread Dr. K. C. Bhamu
Thank you Prof. Stefaan Bhamu On Wed, Nov 30, 2016 at 4:38 AM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > TOT or FOR will not affect the mBJ calculation. It affects the force > output lines only, which you discard anyway. > > Stefaan > > "Dr. K. C. Bhamu"

[Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread "Niedermayr, Arthur"
Hello wienusers, I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin polarized system WITHOUT inversion symmetry (space group P213). But I have a problem with the symmetry options: According to the manual <> (in the beginning of chapter 9) there shouldn't be B-type

Re: [Wien] Why I am getting total forces as partial forces in mBJ

2016-11-30 Thread Stefaan Cottenier
TOT or FOR will not affect the mBJ calculation. It affects the force output lines only, which you discard anyway. Stefaan "Dr. K. C. Bhamu" schreef op 30 november 2016 13:26:55 CET: >Thank you Prof. Stefaan >I applied your answer and got what you said. >In case of my

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread Abderrahmane Reggad
Thank you Dr Pieper for the clarification. How much does the including of the localized d orbitals inside the atomic spheres improve the band gap and the magnetic moment ? And how can we include all the localized d orbitals inside the atomic spheres? Best regards Mr: A.Reggad Laboratoire de

Re: [Wien] Why I am getting total forces as partial forces in mBJ

2016-11-30 Thread Dr. K. C. Bhamu
Thank you Prof. Stefaan I applied your answer and got what you said. In case of my original BJ case I have FOR in case.in2 while in other three mBJ case I have TOT in case.in2 file. My last question in this regards: As in case of PBE (-fc) we have FOR in the last cycle and if we start mBJ from

Re: [Wien] Why I am getting total forces as partial forces in mBJ

2016-11-30 Thread Stefaan Cottenier
Whether or not total rather than partial forces are printed, is controlled by the TOT (only partial forces) or FOR (total forces) keyword in the first few lines of case.in2. The -fc switch changes TOT to FOR for the last iteration. With PBE, only the lines with total forces are relevant.

[Wien] Why I am getting total forces as partial forces in mBJ

2016-11-30 Thread Dr. K. C. Bhamu
Dear Experts I have done PBE calculation (5% rmt reduction) with -fc 1 and the forces on the Oxygen atom become sufficiently small. Then I did mBJ (0,1,2,3 options) calculation (without -fc as mBJ is potential) and what I see is the total forces are showing as partial forces. However the forces