Re: [Wien] init_w2w ERROR

You may need to copy case.inwf to case.inwfup: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15145.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html or maybe a newer version of Wien2Wannier is needed:

Re: [Wien] SCAN meta-GGA+ DFT-D

Dear Prof Tran I created the file .dftd3par.localhost (localhost is my hostname) and placed it in my home directory. However, dftd3 stops with error after lapw0. You mentioned in your email that the name name has to be "8.dftd3par.hostname". Is the number "8" is a typo or it has to be

Re: [Wien] SCAN meta-GGA+ DFT-D

Thank you Get Outlook for Android From: Wien on behalf of t...@theochem.tuwien.ac.at Sent: Tuesday, December 26, 2017 11:17:25 PM To: A Mailing list for WIEN2k users

Re: [Wien] SCAN meta-GGA+ DFT-D

Hi, SCAN and D3 were combined here https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144 To use this method, you need to specify parameters in a file 8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide. FT On Tuesday 2017-12-26 17:57, Osama Yassin wrote: Date:

[Wien] SCAN meta-GGA+ DFT-D

Hello Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?.. Sent from Outlook ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] init_w2w ERROR

Dear Prof. P. BLAHA and WIEN2k users: I got this error "write_inwf: error: unrecognized arguments: -up " when launching the command ""init_w2w -up"" how to solve it please ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at