Re: [Wien] problem during thermal calculations

Thanks dear Dr Bhamu, problem is solved. On Fri, Jun 28, 2019 at 5:39 AM Dr. K. C. Bhamu wrote: > Dear Dr. Rai, > > Please check that the name directory and files in it are same. > Regards > Bhamu > > > On Fri, Jun 28, 2019 at 5:24 PM GM RAI wrote: > >> Dear Wien2k mailing list, >> >> I am

[Wien] boltztrap patches

Hello Sir i have faced problem while linking boltztrap with wien2k(11.1)There is no patch availabe for wien2k11.1 on net. Kindly help me how can i link in this situation Regards Kiran ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] core hole in high energy level

What one can do is a "2-window" calculation with "semicore states. You divide your electronic states into semicore and valence, such that the state you want to calculate is the highest semicore state. Then you create case.in1sc and case.in2sc with NE(sc)=NE(sc)-1/2. In case.in2 you would