[CP2K-user] Difficulty in converging SCF cycles for single-point energy calculation of FeO with the ADMM

Anton Kudelin archm... at gmail.com
Sun Jan 20 18:30:28 CET 2019


 Dear Ivan,

Please, try to use the attached file (slightly modified COD ID 2311019) 
along with Monkhorst-Pack scheme 8x8x8 and Broyden mixing. SCF should 
rapidly converge.

Anton K.
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