IBRION=3 bulk optimization

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Revision as of 11:02, 23 October 2018 by Fdattila (talk | contribs) (New page: To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization, you first need to perform a frequency calculation, setting in the INCAR file IBRION = 5 ...)
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To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization, you first need to perform a frequency calculation, setting in the INCAR file 

 IBRION =   5         
 POTIM  =   0.020 #                  
 NFREE  =   2     #
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