All the atoms should be kept frozen and you need to run also for the "top" part alone.
Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno mer 31 mag 2023 alle ore 06:37 Satyasiban Dash ph19d005 < [email protected]> ha scritto: > Thank You for the response. I have already optimised the structure and > removed top layer, and running for only the bottom part . So all the > remaining atoms needs to be frozen or only ones near the interface will do > the job ? > > Its a 3d structure having vacuum along z-axix. > > Thank You. > > Satya > IIT Madras > > On Wed, May 31, 2023 at 12:26 PM Giovanni Cantele < > [email protected]> wrote: > >> If you want to visualize the charge density variations induced by the >> formation of the interface, once you have the optimized structure of the >> heterostructure and >> its charge density rho_tot, you have to make, at frozen atomic positions >> two more scf calculations, obtained from the former by removing one layer >> at a time, thus obtaining >> let's say rho_1 and rho_2. What you're looking for is then easily >> computed from rho_tot - rho_1 - rho_2. >> >> In this way, you just visualize charge density reconstruction induced by >> the interface, getting rid of contributions related to geometry changes >> induced by the presence of >> the interface itself. This is because if you change the structure, the >> result would be harder visualized. >> >> Giovanni >> >> -- >> >> Giovanni Cantele, PhD >> CNR-SPIN >> c/o Dipartimento di Fisica >> Universita' di Napoli "Federico II" >> Complesso Universitario M. S. Angelo - Ed. 6 >> Via Cintia, I-80126, Napoli, Italy >> e-mail: [email protected] <[email protected]> >> Phone: +39 081 676910 >> Skype contact: giocan74 >> >> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >> Web page: https://sites.google.com/view/giovanni-cantele/home >> >> >> Il giorno mar 30 mag 2023 alle ore 22:19 Satyasiban Dash ph19d005 < >> [email protected]> ha scritto: >> >>> Dear users, >>> >>> I am planning to calculate charge density difference at interface of a >>> heterostructure. So I underwent relaxation of cell ,then scf of hetero >>> structure, so here are my small doubts >>> >>> 1. Do I need to delete one layer and calculate scf with same lattice >>> cell and atomic position and do the same for other layer later ? >>> >>> 2. Instead of above approach do I need to make a complete different >>> structure of upper or lower layer and take scf then rho ? >>> >>> >>> Thank You. >>> >>> >>> Satya >>> PhD Scholar >>> IIT Madras >>> _______________________________________________ >>> 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 > > _______________________________________________ > 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
