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【求助】QCUT= 5.42 a.u.) 已有1人参与
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The PAWGGA POTCAR for O has an ENMAX of 400 eV. This is what VASP defaults to if I do not put an ENMAX in the INCAR file. However, my OUTCAR says: ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | One real space projector is optimized for | | E = 449.69, eV but you are using a cutoff of | | ENMAX= 400.00 eV ( QCUT= 5.42 a.u.) | | This makes no sense reoptimize the projector | | with the a.u. value given above | | | ----------------------------------------------------------------------------- What is going on? Is there an error in the POTCAR? |
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2楼2010-04-16 11:42:34