CP2K Open Source Molecular Dynamics

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exercises:2017_uzh_cmest:faq [2017/09/20 07:27] – created tmuellerexercises:2017_uzh_cmest:faq [2020/08/21 10:15] (current) – external edit 127.0.0.1
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   * if you are sure that you need it, make sure that it is specified two times: once in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#MULTIPLE_UNIT_CELL|''CELL'' section]] and a second time in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html#desc_MULTIPLE_UNIT_CELL|''TOPOLOGY'' section]], otherwise your calculation may or may not converge   * if you are sure that you need it, make sure that it is specified two times: once in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#MULTIPLE_UNIT_CELL|''CELL'' section]] and a second time in the [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY.html#desc_MULTIPLE_UNIT_CELL|''TOPOLOGY'' section]], otherwise your calculation may or may not converge
  
 +
 +===== Error after changing coordinates =====
 +
 +If you get an error after copy and pasting coordinates from a website/service/other file into a CP2K input file and you get an error afterwards when trying to run it, please make sure that you are only using spaces as delimiters between the atomic kind and each of the coordinates.
exercises/2017_uzh_cmest/faq.1505892467.txt.gz · Last modified: 2020/08/21 10:15 (external edit)