Good day, I would like to know if converged structural parameters using a norm conserving potential can be used for a pbe scf calculation if it's difficult to have the structure converge with a pbe pp.
My structure converges faster with a norm conserving potential but there a cases when I need to run calculations with pbe pp. Abiodun Odusanya Graduate Assistant of Mechanical Engineering North Carolina A & T State University 1601 East Market Street Greensboro, NC 27411 On Mon, Jul 3, 2023, 9:34 AM Paolo Giannozzi <[email protected]> wrote: > Find the equilibrium lattice parameter "the old way", that is, with a > E(V) equation of state. There is something wrong with exact-exchange stress > > Paolo > > On 7/3/23 13:17, NAIMI SALMA wrote: > > > > I tried so many times to do a vc-relax calculation to my material with > > Quantum ESPRESSO . But the material is not converging when using hybrid > > functional like HSE, I do not get the block : > > > > ``` Begin final coordinates > > End final coordinates``` > > > > How can I solve this problem please? > > > > PS: I attached the input file. I can't attach the output because it's > > too big so I attached also a file that contains the development of > > unit-cell volume, extracted from the output file. > > > > > > _______________________________________________ > > 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 > > -- > 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 > _______________________________________________ > 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
