In the routine "make_makepointlists.f90" it is explained how "r_m" (i.e. R0 in my post) is determined automatically. Is it possible to change it to say vd_Waals radius for an atom?
Bests, Mahmoud ------------------------------------ ----- Original Message ----- From: Mpayami via users ([email protected]) Date: 13/04/1402 22:22 To: Quantum ESPRESSO users Forum ([email protected]) Subject: [QE-users] Question on local atomic charge Hi All. I noticed that the calculated electronic charges on atoms which is done by CALLing "get_locals.f90" in "report_mag.f90" in an SCF cycle are somewhat different from the values obtained when running "projwfc". The origin of this difference maybe in taking (?) different "atomic radius", R0, in the two methods over which the charge integration is done; or using low-density k-mesh and lower values of "nbnd" in SCF calculation. If the latter is true, then how can one benefit the information provided by "report_mag.f90" ? Any comments is highly appreciated. Best regards, Mahmoud Payami NSTRI, AEOI,Tehran, Iran Email: [email protected] Phone: +98(0)2182066504 ------------------------------------ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
