Dear Joseph, In Ry a.u. the electric charge is sqrt(2), thus the units are correct.
Best, Lorenzo ******************************** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ > Il giorno 14 feb 2023, alle ore 23:43, Joseph Frimpong <gy1...@wayne.edu> ha > scritto: > > Dear Users and Developers, > > I need clarifications on the finite e-field conversion factor for 1 a.u found > on the input file description at > https://www.quantum-espresso.org/Doc/INPUT_PW.html > <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm840> and in the source > code at $QEDIR/PW/src/extfield.f90. > > Reading the input file description online: under “efield”, says in Ry a.u.; 1 > a.u. = 36.3609*10^10 V/m > > We know E-field in a.u. is 5.14220674763(78)×10^11 V⋅m−1 from > https://en.wikipedia.org/wiki/Hartree_atomic_units > <https://en.wikipedia.org/wiki/Hartree_atomic_units>; which means in Ry a.u., > it should be 51.422/2 = 25.711, but the 36.3609 is actually 51.422/sqrt(2). > > In the source code: $QEDIR/PW/src/extfield.f90, line #38, in the variable > “eamp”, the comment says “(1 a.u. = 51.44 10^11 V/m)” which matches the > Wikipedia result but not the INPUT_PW webpage. > > Which one is correct? Can someone please resolve this confusion? > > Thanks for your time. > > ----------------------------------------- > Joseph Frimpong > Graduate Research Assistant > Department of Chemistry > Wayne State University > > > ----------------------------------------- > Joseph Frimpong > Graduate Research Assistant > Liu's Group > Department of Chemistry > Wayne State University > 5101 Cass Ave, Detroit, MI 48202 > Phone: (313) 577-0552 > https://liugroupwsu.weebly.com/ > <https://liugroupwsu.weebly.com/>_______________________________________________ > 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 > <http://www.max-centre.eu/>) > users mailing list users@lists.quantum-espresso.org > <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
