Re: [Wien] hybrids + vdW

2017-05-16 Thread Fabiana Da Pieve
Dear Prof. Blaha, thank you very much for this further comment !! have a nice evening F. 2017-05-16 18:00 GMT+02:00 Peter Blaha : > Just to comment further on one point: > > - I guess it is anyway possible to run an SCF mBJ calculation (adding >> simultaneously

Re: [Wien] hybrids + vdW

2017-05-16 Thread Peter Blaha
Just to comment further on one point: - I guess it is anyway possible to run an SCF mBJ calculation (adding simultaneously the vdW via the D3 method) to further extract the band structure , on a structure that has been indeed PREVIOUSLY relaxed via combining YS-PBE0 (or HSE06) +D3. I guess the

Re: [Wien] hybrids + vdW

2017-05-16 Thread Fabiana Da Pieve
Da Pieve <fabiana.dapi...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] hybrids + vdW >> >> >> Dear Wi

Re: [Wien] hybrids + vdW

2017-05-16 Thread tran
a Da Pieve wrote: Date: Tue, 16 May 2017 16:28:35 From: Fabiana Da Pieve <fabiana.dapi...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] hybrids + vdW De

[Wien] hybrids + vdW

2017-05-16 Thread Fabiana Da Pieve
Dear Wien2k developers I have some simple questions before I start some new calculations: - is it possible to relax a structure with YS-PBE0 or HSE06, adding also simultaneously van der Waals corrections via the Grimme D3 method ? - if I understand well, one CANNOT relax a structure when