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

2015-08-28 Thread Saeid Jalali
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?

2015-08-28 Thread Lyudmila Dobysheva
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

[Wien] regarding structure change

2015-08-28 Thread mandeep hooda
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?

2015-08-28 Thread Marzieh Gh
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 ...

2015-08-28 Thread Vladimir Timoshevskii
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 ...

2015-08-28 Thread Vladimir Timoshevskii
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

2015-08-28 Thread Paresh Chandra Rout
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

2015-08-28 Thread Gavin Abo
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 ...

2015-08-28 Thread Peter Blaha
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

2015-08-28 Thread Paresh Chandra Rout
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

2015-08-28 Thread Gavin Abo
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: