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Questions related from Quang Tran Van
Hello and hi all, Within DFT+U calculation, what is the effect of parameter U on the band structure of a material in the non-spin polarized calculation (or paramagnetic phase. It is assumed that...
05 October 2022 7,287 1 View
Hi all, Does any one tell me what happen if full relativistic and scalar relativistic potentials used simultaneously in scf.input file in PW Quantum Espresso? Such as I have a compound of two...
14 July 2021 8,018 1 View
Hi everyone, Do you have any experience working with semiconductor radiation detectors? Is it a reverse biased PN junction? Is there any way to build a cheap one or is there just too much thermal...
17 June 2020 3,058 18 View
I would like to take into account spin-orbital coupling in calculations of some materials such as Bi, Te, Sb, etc, using Quantum Espresso. Unfortunately, the appropriate full relativistic...
02 September 2015 7,833 3 View
Can anyone tell me how to get the bandgap directly from the SCF calculation in QuantumEspresso (QE)? Since I just want to test the convergence of band gap versus input parameters. In some other...
07 July 2015 3,520 18 View
