Re: [Wien] how to increase precision of calculations?

Thanks for your reply and suggestions. I went with RKmax up to 12Ry and it turned out that 11 and 12 should be okay, since the splitting starts to oscillate (change in the increasing trend with increased RKmax). Concerning the non smooth behavior of the curve I did several test calculations

Re: [Wien] how to increase precision of calculations?

Could you please send me your struct file, the k-mesh around Gamma and some indications which band splitting you are looking up to my private email. I want to cross check this as it looks rather uncommon to me. On 12/01/2014 08:10 AM, Martin Gmitra wrote: Hi Fabien, Thanks for your reply and

Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

Thank you again for the detailed explanation. I have some comments to make Every one knows that the magnetic ordering of the NaCl structure of NiO is paramagnetic, while that of the rhombohedral structure is antiferromagnetic. But, my question is about if we have no information about the

[Wien] d

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[Wien] dstart.error

Dear Peter Blaha https://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.atq=from:%22Peter+Blaha%22 I mad SUPERCELL Li0,5TiO2 and When I try to run the x dstart appears the error: ROTDEF – Error 0.0u 0.0s 0:00.05 0.0% 0+0k 1728+16io 8pf+0w and dstart.error ROTDEF' - no symmetry

Re: [Wien] dstart.error

Are there any WARNING messages when you run 'x nn' on the supercell? On 12/1/2014 3:58 PM, Sayah Jamal wrote: Dear Peter Blaha https://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.atq=from:%22Peter+Blaha%22 I mad SUPERCELL Li0,5TiO2 and When I try to run the x dstart

Re: [Wien] What's the crystal structure of NaCl in antiferromagnetic calculation

Both structures are almost the same, the rhombohedral one is shortened or elongated in the 111 direction If the cell is shortened then the Ni-Ni distance in the 111 planes is larger than the distance between planes, then there is an antiferromagnetic ordering, with Ni up in one plane and Ni dn

Re: [Wien] how to increase precision of calculations?

Dear Stefaan, Yes, I have increased the Emax parameter to 18 Ry, see blue curve in right plot. Indeed, it is one of the most important parameters. Best, Martin On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: Thanks for your reply and suggestions. I went

[Wien] mBJ

Dear Developers and WIEN2k users,Hi!I have run WIEN2k for non-polarized ScN-ZB using LDA and using PBE-GGA to perform a mBJ calculation and I got two different energy band gaps.For ZB-LDA I got Eg=0.337 eV and for ZB-PBE-GGA I got Eg=0.078 eV. This is in conflict with what is written in the