Dear Dr. Gupta, When you calculated the energy for each one of the supercells generated by phonopy, did you use the "-fc" option for force convergence in the "run_lapw" command ? All the best, Luis
2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA <pg201381...@iitj.ac.in>: > Dear sir > I want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0. > so in this order, i followed these steps: > mkstruct > init_lapw > phonopy --wien2k -c ZnS.struct -d --dim="2 2 2" > so it generate the four files > ZnS.structS-001 > ZnS.structS-002 > ZnS.structS-003 > ZnS.structS-004 > after this process, i calculated the scf file of each struct file by > making directory of each struct file separetly then copy into the ZnS > directory then i would like to compute the total force so i gave the > command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf " > which showing the following error > > [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf > _ > _ __ | |__ ___ _ __ ___ _ __ _ _ > | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | > | |_) | | | | (_) | | | | (_) || |_) | |_| | > | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | > |_| |_| |___/ > 1.10.0 > > ********************************************************** > **** Wien2k FORCE_SETS support is experimental. **** > **** Your feedback would be appreciated. **** > ********************************************************** > It is assumed that there is no symmetrically-equivalent atoms in > '1.scf' at wien2k calculation. > > Drift force of 1.scf > 0.00053796 -0.00033949 -0.08833666 > This drift force was subtracted from forces. > 2.scf does not contain necessary information. > Plese check if there are "FGL" lines with > "total forces" are required. > FORCE_SETS could not be created. > _ > ___ _ __ __| | > / _ \ '_ \ / _` | > | __/ | | | (_| | > \___|_| |_|\__,_| > > -- > *Goutam Kumar Gupta* > *Mob:8561995547* > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html