The ESM-RISM extension of QE, written by Satomichi Nisihara, is available here: https://github.com/nisihara1/q-e It is currently aligned to QE v.6.1
Paolo On Thu, Mar 15, 2018 at 12:05 PM, Giuseppe Mattioli < [email protected]> wrote: > > Dear Minoru > I've read the PRB paper you suggested and I would be very interested in > testing such a new 3D-RISM extension of the ESM method of yours. The paper > mention a QE implementation, but I've not seen any documentation in QE > 6.2.1 yet. Shall I find it either in the unstable version or in a next > stable release? > Thank you in advance > Giuseppe > > > Quoting 大谷?g <[email protected]>: > > Dear Hong, >> >> In the boundary condition bc1, i.e. the open boundary condition, we need >> to prepare a neutral system. Because there are divergent terms in the total >> energy and the electrostatic potential. If your system is neutral, i.e. >> tot_charge=0, you can get an appropriate result with ESM, but your system >> is charged, i.e. tot_charge!=0, you can not get a physically meaningful >> result. >> >> In other boundary conditions such as bc2 and bc3, the ESM automatically >> introduce compensation charge. Thus the whole system is neutral. In other >> words, there are no divergent terms in the total energy and the >> electrostatic potential for bc2 and bc3. >> >> As you can understand from above description, the problem is the >> divergent term. If you can ensure that the additional charge induced in the >> system with bc1 will completely be screened by another medium, you can use >> the bc1 boundary condition. In this case, the total energy and the >> electrostatic potential are physically meaningful values. In other words, >> the divergent term from another medium eliminates that from the system. >> >> If you want to dig into the details of this, you can read the following >> paper: Phys Rev. B 96, 115429 (2017). >> >> In short, you can not use bc1 with a charged system. >> >> Best regard, >> Minoru >> >> ------------------------------------------------------------ >> -------------------------------------------- >> National Institute of Advanced Industrial Science and Technology, >> Research Centre for Computational Design of Advanced Functional Materials >> E-mail: [email protected] >> ------------------------------------------------------------ >> -------------------------------------------- >> >> >> ________________________________________ >> From: users <[email protected]> on behalf of >> Honghui Wu <[email protected]> >> Sent: Saturday, March 10, 2018 2:38:38 AM >> To: [email protected] >> Subject: [QE-users] ESM calculation with tot_charge in QE >> >> Dear all, >> >> Can we use the charged system (tot_charge= a finite value) with the >> vacuum-slab-vacuum boundary condition (esm_bc = 'bc1') in Quantum >> ESPRESSO? >> >> In the OpenMX website, I find the ESM developer writes 'ESM.switch = >> on1: Both ESM (I) and (II) are semi-infinite vacuum media. In this case, >> note that the total charge of a calculation system should be neutral. >> The keyword 'scf.system.charge' should be set to be zero.'. >> However, I did not find the similar description of the esm_bc= 'bc1' : >> Vacuum-slab-vacuum (open boundary conditions). Does it mean we can use >> the charged system (tot_charge= a finite value) with the >> vacuum-slab-vacuum boundary condition in Quantum ESPRESSO? >> >> Thank you! >> >> Best regards, >> Hong >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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