Re: [Wien] Cholesky in supercell

ng incomplete about the information you provide: > > On Tue, Apr 2, 2024 at 1:34 AM Natalia Andreeva wrote: > >> Dear Professor Laurence Marks, >> Thank you very much for your reply. I will try to reveal the question >> of what I use for the calculation. >> >> * The

Re: [Wien] Cholesky in supercell

> www.numis.northwestern.edu > https://scholar.google.com/citations?user=zmHhI9gJ=en > "Research is to see what everybody else has seen, and to think what nobody > else has thought" Albert Szent-Györgyi > > On Wed, Mar 27, 2024, 21:22 Natalia Andreeva wrote: > >> Dea

[Wien] Cholesky in supercell

Dear Win2k users, I am trying to calculate a sufficiently large 2x3x15 supercell based on a tetragonal barium titanate (BaTiO3) cell. In this calculation, I create an oxygen vacancy and a surface. The calculation is successfully initialized with the parameters of atomic spheres equal to

[Wien] Cholesky error in slab structure

Dear WIEN2k users, I am trying to perform a calculation on a large LSMO/BTO/Co slab. I start the calculation with automatically determined RMT values. At the StructGen stage, I reduce RMT by 5% because I want to perform force minimization. I have successfully initialized structure with the

Re: [Wien] band gap for structure with a defect

t;metallic" and conducting, otherwise a computer would not work ...). > > PS: Draw the DOS and compare with the undoped DOS. Maybe you understand > then better. > > > Am 13.09.2023 um 19:19 schrieb Natalia Andreeva: > > Dear WIEN2k users, > > > > I

Re: [Wien] band gap for structure with a defect

trust a single number from this simulation. Check > > https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.5.033080 > > On 9/13/2023 13:19, Natalia Andreeva wrote: > > Dear WIEN2k users, > > > > I am calculating the band gap of bulk BaTiO3 using the LDA+

[Wien] band gap for structure with a defect

Dear WIEN2k users, I am calculating the band gap of bulk BaTiO3 using the LDA+U with PBE functional. For the values below, the band gap was 2.002 eV (which I can explain by the choice of the PBE functional). When I moved to a supercell with a defect (oxygen vacancy, supercell dimensions 2x2x1),

Re: [Wien] GHOST BANDS error

his does not mean that such a calculation is good. You should use > > more bands for the second variation HF step, depending on your case. > > > > You have above EF 5 empty Ti-d bands and a Ba-s band. So the minimum > > for NBAND is NE+6, larger values are better. > > Am

Re: [Wien] GHOST BANDS error

hrough. > > But this does not mean that such a calculation is good. You should use > more bands for the second variation HF step, depending on your case. > > You have above EF 5 empty Ti-d bands and a Ba-s band. So the minimum for > NBAND is NE+6, larger values are better. > A

Re: [Wien] GHOST BANDS error

, Natalia Andreeva On Fri, Jul 7, 2023 at 6:15 PM Peter Blaha wrote: > I need some more information: > > Are you using wien23 or an earlier version ? > > What is your system (struct file), in particular what is atom 1; its RMT, > ... > > Such a large EF is rather unusua

[Wien] GHOST BANDS error

to change the energy parameters and set the in1new flag, an nband error appeared. Thank you in advance, Best Regards, Natalia Andreeva. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] question about wein2k and libxc

and only these standard functionals > are implemented. It only provides a starting density and the selection > of core/valence states (in1, in2 and inc files). > > > Am 02.06.2023 um 18:22 schrieb Natalia Andreeva: > > I am running WIEN2k version 21.1 on AMD Ryzen Threadripper 2990WX > >

[Wien] question about wein2k and libxc

chosen? -- Best Regards, Natalia Andreeva. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html