Re: [Wien] Question about TiC / -ec and -cc

Dear Peter Blaha and Laurence Marks, Thank you both for your help and guidance. Best regards, Hülya Gürçay Peter Blaha , 27 Ara 2022 Sal, 17:38 tarihinde şunu yazdı: > Just one additional note: > The convergence criteria depend a bit on two things: > > 1) What accuracy you like. Eg. or a

Re: [Wien] Question about TiC / -ec and -cc

Just one additional note: The convergence criteria depend a bit on two things: 1) What accuracy you like. Eg. or a magnetic moment with 3 digits after the comma, a very good -cc is necessary. Just for a DOS neither -ec nor -cc need to be particular small. 2) What systems you calculate. Small

Re: [Wien] Question about TiC / -ec and -cc

Inlined, but I am asking you questions so you think (Sokratic method). When you answer them, you probably have answered your own questions. -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what

[Wien] Question about TiC / -ec and -cc

Dear Wien2k users , I'm a beginner at WIEN2k, a graduate student in physics. I watched Peter Blaha's TiC sample video. In the video, energy convergence is selected in scf calculations and its value is 0.0001 , charge convergence is selected in the user manual and its value is 0.0001 . My