[Wien] Reg: optical properties including the spin orbit coupling

Dear Wien2k users and developers, I am trying to calculate the optical properties including spin orbit coupling for cubic perovskite compound. I have followed the procedure given in manual for the case of non spin polarized spin-orbit calculations run_lapw -so

[Wien] (no subject)

Dear Wien2k users and developers, I am trying the supercell calculations, l created the supercell structure file and replaced one of the atom with Bi. I have some query regarding this, how to replace an atom with particular valency (Bi+5. Bi+3). Please help me regarding this.

[Wien] Reg: wien2dfsdx package-2D Fermi surface

Dear wien2k users and developers, I am working on the 2d-Fermi surface plots by using the package wien2dfsdx. I installed it (including opendx, plotgenc), and reproduced the example file. Now i am trying to reproduce the 2D Fermi surface for known compound LaFePO. I

[Wien] Reg: SO caluclations

Dear Prof. Peter Blaha, and wien2k users, I am doing So calculations for spin polarized system, While initializing so calculations (initso_lapw) it will ask for the kpoints, i gave 500 kpoints and proceeded for the calculations. The calculations are completed without any error, if i

Re: [Wien] Reg: SO caluclations

Dear Prof. Peter Blaha, and wien2k users, Thank you Prof. Stefaan sir, it is so helpful for me. Thanking you On Wed, Mar 19, 2014 at 4:25 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: I am doing So calculations for spin polarized system, While initializing so

Re: [Wien] Reg: Supercell calculation

case. Dope this by changing one Fe into whatever. Then do all calculations in the reference case and the doped one with equal parameters (RMT's, k-mesh ...). Am 12.11.2013 17:21, schrieb Shwetha Gummula: Dear wien2k users and developers, I am working on Heusler alloys

[Wien] Reg: Supercell calculation

Dear wien2k users and developers, I am working on Heusler alloys, i am trying to create the supercell then dope with some element. I created 2x2x2 supercell, then it is lowering the symmetry and changing the space group (giving the lattice type P, B..). Is it possible to be

Re: [Wien] Reg: BerryPI calculation

Dear wien2k users and developers, Small correction to previous mail, structure is saving in case.struct file only. Thanking you ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Reg: BerryPI calculation

Dear wine2k users and developers, Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. Peter Blaha sir, these explanations are so helpful for me. I can able to split the atoms now by selecting the lattice type. In the w2web page i have selected the lattice type as B, it enable the split

[Wien] Reg: BerryPI calculation

Dear Wien2k users and developers, I want to calculate the Born effective charges by using the BerryPI code which is in interface with the wien2k. I have successfully installed and ran the examples. In order to calculate the Born effective charges of particular atom in particular

Re: [Wien] Reg: Error in spin orbit calculation

Dear Prof. Peter Blaha sir, Thank you sir for your suggestion. Now it is working fine. Thanking you regards, G.Shwetha ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Reg: Error in spin orbit calculation

Thank you Prof. Peter Blaha sir and Prof. Gavin Abo sir, for all your suggestions. I installed WIEN2k 12 version. Now it created case.inso correctly given below. WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of

[Wien] Reg: error in supercell calculation

Dear Prof. Peter Blaha WIEN2k Users, I am doing supercell calculations for the orthorhombic system of ABC3 type with space group cmmm (65). I created supercell of 2x1x1, (A-2, B-2, C-6 elements created) i removed one element (B1) in order to create vacancy and i replaced

Re: [Wien] Reg: error in supercell calculation

Dear Stefaan sir, Thank you sir for your reply. I accepted the new nn, spacegroup files, i did instgen_lapw and i accepted the new case.inst file after initialization but still I am getting same error. Thanking you Regards G.Shwetha ___ Wien mailing

Re: [Wien] Reg: error in supercell calculation

Dear Gavin Abo sir, Thank you for your reply sir, i just want to create vacancy so i removed the atom next to the atom2. Is it correct procedure sir, is there any other way. Thanking you Regards G.Shwetha ___ Wien mailing list

[Wien] Reg: k-point parallel submission of script to the HPC

at 9:33 PM, shwetha gummula shwetha.gummula at gmail.comwrote: On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet pascal.boulet at univ-amu.frwrote: Dear G.Shwetha , I might be wrong but the command in TiN.sh to submit the calculation looks wrong. My feeling is that you should substitute

[Wien] Reg: k-point parallel submission of script to the HPC

. Am 09.03.2012 05:44, schrieb shwetha gummula: Dear Prof. Peter Blaha and Wien2k users, We are trying to submit k-point parallelization jobs to HPC through script file (qsub case.sh). It is showing job ID but it is not running (not showing any error). This mail I posted to wien2k

[Wien] Reg: k-point parallel submission of script to the HPC

:51 AM, shwetha gummula wrote: Dear Prof. Peter Blaha and Wien2k users, Thank you very much for the reply. We will try to do this. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com On Fri, Mar 9, 2012 at 12:58 PM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote

[Wien] Reg: k-point parallel submission of script to the HPC

Dear P.Blaha and Wien2k Users, We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We have Intel 10 version Fortran compiler in our machine. We are trying to submit the job using the PBS Script file for k-point parallelization. When we submitting the job using qsub case.sh, it