Re: [Wien] Symmetry points in band structure

There are two solutions to the problem: i) Do the original heusler compound in the supercell. (Change the substituted atom back to the original, but label it with a number (Al1 or Si1), so that the symmetry remain low. ii) Use fold2back, see unsupported software goodies at our home page.

Re: [Wien] Change 1 atom in 2*2*2 hafnia supercell

Thought of using "structeditor" (got to know from wien2k manual), terminal returns "command not found". In the terminal, do you see something like this: username@computername:~/wiendata/TiC$ structeditor structeditor: command not found To use structeditor, see section "9.28.1 Execution' on

Re: [Wien] Change 1 atom in 2*2*2 hafnia supercell

Sounds fine to me, but keep in mind that if you change 1 inequivalent position in StructGen, it should also change all equivalent positions (seen in XCrySDen).  Say you have 1 inequivalent position that has 2 equivalent positions.  So if you change the 1 inequivalent, would be changing 3 atoms

Re: [Wien] LAPW2 error with spin orbit coupling

While I don't know the solution to that error, I can provide some comments. If I remember correctly, I think the "error during read" means one of two things.  Either the stoso.vectorsoup was partially written in the previous scf step or the stoso.vectorsoup was fully written but the lapw2

Re: [Wien] Change 1 atom in 2*2*2 hafnia supercell

Will it be fine to make supercell using supercell program and then call it in wien2k user interface by StructGen where i can change the way i want it (Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further calculation. thanks, A. Kumar On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar

[Wien] Symmetry points in band structure

Hi, I want to plot the band structure of Co(2) Ti Al(x) Si(1-x) compounds with x=0, 0.25, 0.5 (Full-heusler compounds). The space group of parent compound, i.e. x=0, is Fm_3m(#225). To simulate compounds with x=0.25 and x=0.5 from the parent compound with x=0, the supercell program was used. Then

[Wien] Change 1 atom in 2*2*2 hafnia supercell

Hi, Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one atom in the supercell. When i edit the super.struct file using vi editor , 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using xcrysden). Target Lattice type is P. I want to dope only one atom to supercell.

Re: [Wien] L2-main-QTL-B-error

thanks for highlighting the thread. thanks A. Kumar On Tue, Apr 10, 2018 at 5:31 PM, Ashwani Kumar wrote: > I browsed through subscribers list for solution of the > "L2-main-qtl-B-error". Found threads on "L2-main-qtl-B-error". Atleast i > understood there is problem

Re: [Wien] LAPW2 error with spin orbit coupling

I will not comment on the physical validity of adding oxygen vacancies to STO surfaces. I will say that correcting the over bonding of Ti-O with -eece is more important than -so _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has

[Wien] LAPW2 error with spin orbit coupling

Hello, I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7 with Intel Parallel Studio XE 2017.6.064. I have been studying supercell structures of SrTi O3 with oxygen vacancies on the surface. I am able to run the calculation without spin orbit coupling just fine, but when I go

Re: [Wien] SCAN functional

Yes. The orbitals (and therefore also the electron density and magnetic moment) are determined by the potential (PBE). On Thursday 2018-04-12 11:10, Nils Longshower wrote: Date: Thu, 12 Apr 2018 11:10:18 From: Nils Longshower Reply-To: A Mailing list for WIEN2k

Re: [Wien] SCAN functional

Ok, thanks! But does this mean that I cannot calculate the magnetic moment with the SCAN functional, only energy vs volume ? Best regards, Nils On Thu, Apr 12, 2018 at 9:40 AM, Nils Longshower wrote: > Hi! > > I would like to try the new SCAN functional in

Re: [Wien] SCAN functional with spin polarization

Hi, Everything is the same as for spin-unpolarized calculations (except that you need to execute runsp_lapw instead of run_lapw). Be aware that energy functionals like SCAN are implemented only for the energy and not for the potential (the PBE one is used by default). FT On Thursday 2018-04-12