There is nothing wrong in the result. It’s your expectations that are wrong. Divide your expected volume by the value given the code and explain why … SB
-- Stefano Baroni, Trieste -- swift message written and sent on the go Il giorno 22 feb 2023, alle ore 12:37, NAIMI SALMA <salma_na...@um5.ac.ma> ha scritto: I used ev.x tool to get the equation of state of my zincblende material by using an input file that contains a column of lattice parameters and a second column of the corresponding total energies. In the obtained output file the equilibruim lattice parameter a0 = 6.09174 Ang and the equilibruim volume V0 = 56.51 A^3 . And that`s wrong because the equilibruim volume should be V0 = 6.09174^3 = 226.060184202 A^3 . You can find attached the output file of my Birch-Murnaghen equation and the way that I followed to respond to the questions when running ev.x. Can you clarify my doubts, please! Thank you Salma NAIMI PhD student-Mohamed 5 University-Rabat <Screenshot from 2023-02-22 12-14-27.png> <EOS_Static.out> _______________________________________________ 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
_______________________________________________ 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
