[Wien] SCF-CONVERGENCE

krutibas panda krutibas at hotmail.com
Wed Feb 25 01:35:13 CET 2004


Dear Wien2k users,

When running SCF (run_lapw). it shows a the ETEST, CTEST values after each 
iterations. The values in my case vary a lot if i change the "k -points"

My question is what can be deciphered from these values (CTEST, ETEST). 
Should i be looking for small values of these. how are these values related 
to the number of k point slection.

My other question is if i want to have a charge convergence of 0.000001( 
microRy), should i be increasing the k points. Looks like for my system, 
looking for a very low convergence value makes the system painstakingly 
slow.

Any feedback would be gratefully appreciated.

thanks
Krutibas Panda
Graduate Student
University of Utah

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