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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 |
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guillarte
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- Ìû×Ó: 247
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- ×¢²á: 2011-02-27
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zzy870720z(½ð±Ò+2): ллÌÖÂÛ½»Á÷ 2011-04-12 08:38:24
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