[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 UTC 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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