Thanks for the mail. My command is run_lapw -i 200 -cc 0.0001 -in1ef -fc 0.1 -p in the phonon script
SG -----Original Message----- From: [email protected] [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Vojtech Chlan Sent: Wednesday, April 06, 2011 5:17 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon Calculations Dear Suddhasattwa, since you want to get *total* forces, you should include criterium for the force convergence in your run_lapw script, e.g., -fc 1.0 (Which changes the switch in the 1st line of in2 file to "FOR".) Otherwise you only get the partial forces. Regards, Vojtech Dne 6.4.2011 13:47, Ghosh SUDDHASATTWA napsal(a): > Dear Dr. Blaha, > I did not understand the hint... > > SG > > > > -----Original Message----- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha > Sent: Tuesday, April 05, 2011 6:25 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon Calculations > > > When I see: "partial forces" ..... > >> Now, when I do >> >> grep -e:FGL case_1.scf, I get the following >> >> :FGL054: 54.ATOM -0.144000000 -34.520000000 -0.244000000 pa >> >> rtial forces >> _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
