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[求助]
這段話除了要設(shè)置EDIFF參數(shù)以外，還要設(shè)置什么參數(shù)？為什么？
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The convergence for energy is chosen as 10-5 eV between two consecutive steps, the maximum Hellmann-Feynman forces acting on each atom is less than 0.04 eV/A upon ionic relaxation and the pressure is kept less than 0.1 kBar. Numerical calculations are carried out by using VASP software 大俠救命啊 [ Last edited by 奔跑的爺們 on 2013-9-30 at 20:21 ] |
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