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如题,想把得到的过渡态用IBRION=1优化一下,但是离子步一直不收敛,麻烦各位老师给些建议,INCAR文件如下,谢谢各位老师!
ISTART = 1
GGA=PE
POTIM=0.3
ISYM=0
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Electronic Relaxation:
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LREAL = Auto
PREC = Normal
EDIFF = 1e-5
ALGO = Fast
NELM= 2000
NELMIN = 2
ISIF = 2
ISPIN = 2
ENCUT= 500
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Ionic Relaxation:
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EDIFFG =-3e-2
NSW = 1000
IBRION = 1
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DOS Related:
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ISMEAR = 1
SIGMA = 0.1
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DFT-D3 Dispersion Correction Related
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IVDW=11
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Output Control:
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