Dear Sergey,
To add to Stefano's reply, I guess you might be interested to check this paper: Appl. Sci. 2021, 11(5), 2395; https://doi.org/10.3390/app11052395 Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of Stefano de Gironcoli <[email protected]> Sent: Monday, May 10, 2021 9:52:01 AM To: [email protected] Subject: Re: [QE-users] U correction, transferability Dear Sergey, if you calculate the projected DOS you can see which atoms are involved in the states at the edges of the Valence and Conduction Bands. moreover you can see which angular momenta are participating into the frontier states... this should tell you what's going on. whether the states involved are not affected by the U part of the Hamiltonian or some more tricky cancellation is happening HTH stefano On 10/05/21 00:35, Sergey Lisenkov wrote: Dear users and developers, I have a question about transferability of U value computed with HP code. I have two materials, lets call them "A" and "B". "B" contains Mn atoms, so I calculated U self-consistently using HP code (U calculation - relax with U - U calculation - relax with U until U is converged within 0.01 eV). Without "U" band gap of material "B" is 2.6 eV, with U - 4.7 eV. Material "A" does not have transition metal atoms, so I used plain DFT for this. Bandgap for "A" is ~4.6 eV. Now I study "A"-"B" superlattices - layers of "A" material alternating with layers of "B" material. What I found that band gap with and without U correction I calculated before is almost the same - ~2.6 eV. Now I'm curious to know why there is no difference in band gap in those two calculations. Is it possible that I have to calculate U correction for this new material - "A/B" superlattice? Thanks, Sergey Physics Department, USF _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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