[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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