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

Hülya Gürçay hulya.gurcay.8 at gmail.com
Tue Dec 27 10:49:47 CET 2022


  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 first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.00001* in
optimize.job file?

My second question; In scf calculations should I choose both -ec and -cc?

My third question; Should I use the same -ec -cc values in the optimization
and scf calculations?

Thanks in advance

Best regards,
Hülya Gürçay
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