<div dir="auto">Thanks a lot for your very helpful answer.<div dir="auto"><br></div><div dir="auto">Alberto <br><div dir="auto"><br></div><div dir="auto"><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il dom 15 gen 2023, 07:08 'Debmalya Ray' via cp2k <<a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Alberto,<div>This is well known that PBE underestimates the bandgap. I tried to do some HSE06 calculation recently but it was really slow for my system. You could try to use some PBE+U calculation and you will have better agreement with experimental values. If it's an oxide system I would recommend using ~U= 4 eV for Yb 4f orbitals.</div><div><br></div><div>Best,</div><div>Debmalya</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jan 14, 2023 at 12:26 PM alberto <<a href="mailto:albesantonocito@gmail.com" target="_blank" rel="noreferrer">albesantonocito@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi cp2k users, <div>I run a PDOS calculation with PBE functional for the Yb:YAG system.</div><div>Unfortunatley the band gap is understimated and it has an approximate value of 4 eV rather than about 6.4 eV.</div><div>This what I see (in black O, in red Y, in green Al and in blu Yb)<img alt="Schermata del 2023-01-14 21-09-07.png" width="534px" height="361px" src="cid:3740027c-f64a-4f49-b80c-b1d44c5bcbce"></div><div>This is the band gap of YAG of 6.4 eV which I expect also for Yb:YAG.</div><div><img alt="Schermata del 2023-01-14 20-43-54.png" width="534px" height="430px" src="cid:4b24417b-7739-4494-9f99-3d74bfa98788"><br></div><div>I think that GGA functionals are at a too much lower theory level for accuratley describe the energy gap and consequently the 4f energies splitting of Yb(III) which finally I want to calculate.</div><div>I would want to try the hybrid functional HSE06, but I don't know which pseudopontentials are correct to use for O, Al, Y, Yb.</div><div>I don't find the HSE06 pseudopotentials for Y, Al, O, Yb.</div><div>I attach my input for PDOS calculation with PBE.</div><div>There are evident mistakes? </div><div>Sorry but this is one of the first times that I perform PDOS calculation in general.</div><div><br></div><div>Thanks a lot </div><div><br></div><div>Alberto </div>
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