Respected sir/madam, Referring a paper on calculation of energy with vacancy in CaO, I want to re-calculate the energy with the same number of atoms used in the paper. They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From this information, is it possible to know what could be the value of n, in n x n x n supercell and what could be the initial number of atomic positions defined?
On Thu, Jan 16, 2020 at 11:58 AM Laurent Pizzagalli < [email protected]> wrote: > Well, maybe because in your first calculation you had two atoms, and 64 in > the second one.....You should try to see if multiplying -107.10 by 64/2 > improve the comparison.... > > L. > > On 16/01/2020 06:23, Pooja Vyas wrote: > > Initially I had run my input script with ecut=100Ry and k-points= 11 11 11 > 1 1 1. At that time my energy was -107.10Ry. During this run, I had > specified only two atomic positions (Ca: 0 0 0, O: 0.5 0.5 0.5) > For the same system but with ecut=60Ry and k-points= 3 3 3 1 1 1 the > calculated energy was -3427.40Ry. During this run, I had specified 64 > atomic positions. > Why does total energy value vary so much? > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > ,,, __, > /'^'\ |__| > ( o o ) | > --------------------------------------------------oOOO--(_)--OO|o------<[email protected]> > <[email protected]>http://laurent.pizzagalli.free.fr/ > Tel +33 549 49 74 99 > ------------------------------------------ Fax +33 549 49 66 92 > Institut P' > Departement de Physique et de Mécanique des Matériaux > CNRS UPR 3346 > Université de Poitiers > SP2MI > TSA 41123 .oooO > 86073 Poitiers Cedex 9, FRANCE ( ) Oooo. > ----------------------------------------------------\ (----( )------- > \_) ) / > (_/ > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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