Re: [Wien] HF eqivalent to HSEsol

Yes it is. On Mon, 21 Dec 2015, kadda AMARA wrote: Hi, Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is equivalent to HSEsol ? best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] HF eqivalent to HSEsol

Hi, Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is equivalent to HSEsol ? best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] HF eqivalent to HSEsol

Thank you for your quick reply. On Mon, Dec 21, 2015 at 8:53 PM, kadda AMARA wrote: > Hi, > Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is > equivalent to HSEsol ? > best regards > ___ Wien mailing list

Re: [Wien] Molecular dynamics using Wien2k

Dear Gavin, Laurence and Peter, Thank you very much for your helpful comments! I will keep my goal as moderate as possible. For my problem, I have to include SOC. I just found a way to compute the force using wien with SOC (it seems Gerhard is also interested in this), though it takes time

Re: [Wien] Spaghetti_ene

Thanks a lot Dr. Elias Assmann and Mr. Kadda Amara for your valuable suggestions. I am running the calculations to fix the problem.  Best Regards,,,   On Friday, 18 December 2015, 17:07, Elias Assmann wrote: On 12/18/2015 08:27 AM, Adam Bakheet wrote: > I am

[Wien] case.qtlup/dn files were empty

Dear Wien2k users, I have done parallel SCF calculations in a cluster (the case.vector_* files are created in a separate scratch folder) and later I was copied the entire folder into a local computer due to memory issues at cluster. After some days, I was copied the entire folder into cluster