I'm just following the method of example 22. But what should be the order of running the three input files?
On Fri, 21 Aug 2020, 10:03 pm Andrea Dal Corso, <[email protected]> wrote: > There are tutorial, examples and the user's guide with these > information. > Please read these before starting big calculations. > Note that the computation of temperature dependent elastic constant > requires a lot of computational resources and its implementation is > still work in progress. > > Andrea > > > On Fri, 2020-08-21 at 21:38 +0530, Pooja Vyas wrote: > > Dear user, > > I want to compute elastic constants at various temperatures using > > thermo_pw. According to the user guide, I made three input files i.e > > one > > for pw.x (named it scf.in), second file named phonon_control and > > third file > > named thermo_control. > > > > I first made a run using the following command, > > > > mpirun -n np thermo_pw.x -ni ni ... < scf.in > scf.out > > > > My query is, what is the next step or the next command that I should > > give/follow to compute elastic constants at various temperatures. > > > > What about the use of phonon_control and thermo_control files? should > > I run the same command that is stated above again but this time with > > these two as input files? > > > > Is the same command to be used for running all three files one by > > one? > > Any kind of help is appreciated. > > > > Thanks and regards. > > _______________________________________________ > > 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 > -- > Andrea Dal Corso Tel. 0039-040-3787428 > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > I-34136 Trieste (Italy) e-mail: [email protected] > > _______________________________________________ > 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 >
_______________________________________________ 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
