Re: [Wien] LDA+U

2023-03-31 Thread delamora
Prof. Blaha, Thank you for your quick answer Pablo De: Wien en nombre de Peter Blaha Enviado: viernes, 31 de marzo de 2023 11:14 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: Re: [Wien] LDA+U The term "LDA+U" has historic reasons. Of course you can use

Re: [Wien] LDA+U

2023-03-31 Thread Peter Blaha
The term "LDA+U" has historic reasons. Of course you can use GGAs (or mGGA) + U. Am 31.03.2023 um 19:02 schrieb delamora: WIEN2k community, The Hubbard U is related in the Usersguide as LDA+U, does it mean that it should be used with LDA and not with GGA? I have always used the Hubbard U

[Wien] LDA+U

2023-03-31 Thread delamora
WIEN2k community, The Hubbard U is related in the Usersguide as LDA+U, does it mean that it should be used with LDA and not with GGA? I have always used the Hubbard U with GGA (PBE) Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] LDA+U

2023-03-31 Thread delamora
WIEN2k community, The Hubbard U is related in the Usersguide as LDA+U, does it mean that it should be used with LDA and not with GGA? Pablo ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien