Re: [Wien] kinetic energy in WIEN2k

Thanks. Yundi On Tue, Jul 9, 2013 at 11:22 AM, Yundi Quan wrote: > > > -- Forwarded message -- > From: > Date: Tue, Jul 9, 2013 at 11:19 AM > Subject: Re: [Wien] kinetic energy in WIEN2k > To: A Mailing list for WIEN2k users > > > Yes, but not

Re: [Wien] kinetic energy in WIEN2k

Yes, but not by default. In the 1st line of case.in0 you have to replace TOT by KXC. Then, in case.scf the kinetic energy corresponds to the keyword :EKIN. Be aware that the value is wrong when LDA+U is used. F. Tran On Tue, 9 Jul 2013, Yundi Quan wrote: > Does WIEN2k_12 write kinetic energy ter

[Wien] kinetic energy in WIEN2k

Does WIEN2k_12 write kinetic energy term in case.scf file? Yundi ___ 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