[Wien] regarding structure change

Thanks Sir for help. I am writing this mail in reference to my previous mail SUBJECT regarding symmetry change. In w2web i have not selected xcrysden. I have clicked on createZrTe3.klist_band where it is already showing simple cubic and there is no option of monoclinic structure. Initially

[Wien] question again :ROTDEF: How do change I my struct file?

Dear Prof. Blaha Lyudmila Dobysheva http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Lyudmila+Dobysheva%22 I I have changed manually the struct file (supercell of KTiOPO4) according to your guidance, But I got Error in DSTART again: Error in DSTART 'ROTDEF' - no

[Wien] Photon energies in XES ...

Dear Wien2k users and developers, I am working with experimentalists and try to simulate the XES measured by soft x-ray detector, coupled with electron microscope. So, the ionization source in this setup is the electronic gun of the TEM. The test compound is hexagonal layered BN, which was quite

[Wien] Photon energies in XES ...

Dear Wien2k users and developers, I am working with experimentalists and try to simulate the XES measured by soft x-ray detector, coupled with electron microscope. So, the ionization source in this setup is the electronic gun of the TEM. The test compound is hexagonal layered BN, which was quite

[Wien] Eorb =0 in LDA+U case.outputfiles

Dear all, I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody

Re: [Wien] Eorb =0 in LDA+U case.outputfiles

I don't see any lines in your BiFeReO6.outputorb[up/dn] like: Atom 9 L= 2 U= 0.300 J= 0.000 Ry Atom 10 L= 2 U= 0.300 J= 0.000 Ry So there might still be a problem with your BiFeReO6.inorb file. Did you adjust BiFeReO6.inorb and do the scf calculation again? If you only want to apply U

Re: [Wien] Photon energies in XES ...

You are mixing 2 concepts: a) Yes, the final state rule applies and thus for XES calculations you should NOT use a core hole, but use the ground state DOS. b) Strictly speaking, only E-tot is a valid quantity in DFT. In particular, the eigenvalues are in principle NOT excitation energies.

Re: [Wien] Eorb =0 in LDA+U case.outputfiles

Thanks again for the kind reply. Now it is printing like the two atoms you mentioned in the outputorb[up/dn] file. Here I am attaching the output files. I have one more query . Can you tell me how and where can I get occupations of atoms for which I applied U values ? On Fri, Aug 28, 2015 at 9:56

Re: [Wien] Eorb =0 in LDA+U case.outputfiles

The occupations can be found in the corresponding :QTLxxx line in the scf file [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12761.html ]. On 8/28/2015 12:16 PM, Paresh Chandra Rout wrote: