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[ÇóÖú] ÓÃMS DMol3 ÓÅ»¯¹ý¶É̬һֱ²»ÊÕÁ²ÊÇʲôԭÒò ÒÑÓÐ1È˲ÎÓë

ÓÃMS DMol3 ÓÅ»¯¹ý¶É̬һֱ²»ÊÕÁ²ÊÇʲôԭÒò
outmol ÎļþÏÔʾ´íÎóÌáʾÊÇÕâô˵µÄ
Error: SCF iterations not converged in 2000 iterations
DELTE =  -5.000000000000000E-003

Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation  Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
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