Dear all I am testing SCAN (R2SCAN as well) functional for (Mg)-Al-Si-O system. Currently I am testing with SCAN pseudopotential from Yi Yao's library https://yaoyi92.github.io/scan-tm-pseudopotentials.html, and also the SG15-ONCV-PBE PP. Both seem to work, and the results differ to some extend (by ca. 0.1 ev relative energy). However, for Mg there is no SCAN-PP currently available (in the future I also want to include Ca, also no SCAN-PP found). I have been looking through the history of the threads and see that people either use SCAN or PBE for PP. Based on some recent QE lecture I found online (by Colonna and Timrov) it seems that SCAN PP provides better results when combined with input_dft=scan, and pseudo-dojo should be generally avoided.
My question is if it is ok to mix SCAN-PP with ONCV-PBE-PP (so we sort of "maximize" the accuracy?), or one should only use PBE-PP for internal consistency, as I am a bit concerned that mixing PP built with different functionals can be dangerous, is this the case for SCAN? Or maybe there exist some new SCAN PP. Any suggestion or comment would be greatly appreciated!! Thank you so much Xin Below is my input, to be complete. &CONTROL calculation = "vc-relax" tstress = .true. tprnfor = .true. outdir = "./pw1" forc_conv_thr = 1.0D-4, pseudo_dir = "/path/PP" / &SYSTEM ecutwfc = 160 ecutrho = 640 ntyp = 2 nat = 12 ibrav = 0 input_dft = "SCAN" (or R2SCAN) / &ELECTRONS electron_maxstep = 80 mixing_beta = 0.7 / &IONS / &CELL press = 0 / ATOMIC_SPECIES Si 28.085 Si.SCAN.UPF O 15.999 O.SCAN.UPF or Si 28.085 Si_ONCV_PBE-1.2.upf O 15.999 O_ONCV_PBE-1.2.upf The question is if it is a good idea to mix these two? For Si-O it is ok but there is question for Al,Mg,Ca. _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
