Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Peter Blaha
yes ,We got total forces at the end of scf files. in all four NO !!! You got partial forces, because the scf cycle stopped after the default of 40 cycles and -fc 0.1 was not converged and thus it never switched from partial to total forces (check your dayfile !) PHONOPY is very clever

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando
Dear Dr. Gupta, As said by Prof. Blaha, you need "total forces" after each :FGLXXX value and not "partial forces". As far as I remember, the "total forces" are written when we use the "-fc" option in the run_lapw command, but I may be wrong (I used phonopy a long time ago). Are you using

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
Dear Blaha yes ,We got total forces at the end of scf files. in all four (1,2,3,4.scf) cases similar as is given below TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 1.990164939-2.355025345 -65.852619662 partial forces :FGL002: 2.ATOM

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Peter Blaha
phonopy (and I) has asked you if at the end of the file 2.scf there are lines (for all atoms) with :FGL0xx .. total where xx referes to atom-numbers. Yes or no ? On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote: Dear Sir, We are using the wurzite (structure) of ZnS. I know that

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
Dear Luis, I gave the command for fornce minimization run -fc 0.1 thank you On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando wrote: > Dear Dr. Gupta, > >When you calculated the energy for each one of the supercells generated > by phonopy, did you use the "-fc" option for

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
Dear Sir, We are using the wurzite (structure) of ZnS. I know that phonopy want primitive cell so i choose the P cell only. Yes, we have mailed the infromation which the phonopy print after the last command line that is mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf _

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando
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 : >

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Peter Blaha
Did you check what phonopy prints at the very end > 2.scf does not contain necessary information. > Plese check if there are "FGL" lines with > "total forces" are required. Nobody can guess what happened, without more details. PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS ???