[Wien] No mailing list this weekend

Dear WIEN2k users, The server of the WIEN2k mailing list will be down during the weekend. Regards, F. Tran ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

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: Than

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] 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. How

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

[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] Photon energies in XES ...

There is a lot of literature on this. Have you looked at (for instance) the work of Les Allen, as well as the work of the group who wrote the TELNES script? N.B., "electron gun", not "electronic gun". Electronic microscope is an all too common typo. On Fri, Aug 28, 2015 at 10:19 AM, Vladimir Timo

[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 w

[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 w

Re: [Wien] regarding structure change

The html file that you attached contains no picture. As you have said, there is no option for a monoclinic structure (no monoclinic klist_band template). So you have to create your own monoclinic klist_band file, and that is what the "from xcrysden" option is for. 1. You have to use XCrySDe

[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 w

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

In your struct file you have (had?) a multiplicity of 4 for many atoms. You only had either none or 2 symmetry operations. The multiplicity of the sites cannot be larger than the number of symmetry operations. Either: a) Edit by hand the case.struct file to have the symmetry operations you believ

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

Dear Prof. Blaha & Lyudmila Dobysheva 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' - n

Re: [Wien] REDTEF:How do change I my struct file?

Dear Marzieh,Running "x patchsymm" sometime can solve the rounding errors of positions. But, maybe your structure file is not correctly created at all. In this case, patchsymm cannot fix the problem, as the structure file is basically wrong. Creating a correct structure file is a fundamental and

Re: [Wien] REDTEF:How do change I my struct file?

28.08.2015 06:43, Marzieh Gh wrote: You said: In the positions of your struct file there are some "rounding errors": ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557914 MULT= 4 ISPLIT= 8 ATOM 1: X=0.62543016 Y=0.22150704 Z=0.09557915 <-- ATOM 1: X=0.12543016 Y=0.27849296