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【讨论】ms计算问题
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Message: SCF not converging. Choose "Use Smearing" on DMol3 SCF panel or set "Occupation Thermal" in the input file You may also need to change spin or use symmetry Resubmit DMol3 Message: DMol3 job failed Error: DMol3 exiting 请问一下,用dmol3计算时,出现以上问题该怎么办? |
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2楼2010-01-14 09:42:14