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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.


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[ Last edited by zwhgb on 2011-5-6 at 19:22 ]
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zwhgb

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Originally posted by cg³Â at 2011-05-06 22:46:28:
Ó¦¸ÃÊÇûÓÐÊÕÁ²¹þ  Äã°Ñsmearing Öµµ÷´óµã
  ÓÅ»¯µÄʱºò ÓÐûÓй´ use symmetry

symmetry    Ñ¡ÁË  


smearingÑ¡ÁË 0.005   ×¼±¸¸Ä³É0.01ÊÔÊÔ Ð»Ð»£¡
3Â¥2011-05-09 15:15:28
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franch(½ð±Ò+2): лл»ØÌû½»Á÷ 2011-05-09 12:37:38
zwhgb(½ð±Ò+10): 2011-05-21 12:13:22
Ó¦¸ÃÊÇûÓÐÊÕÁ²¹þ  Äã°Ñsmearing Öµµ÷´óµã
  ÓÅ»¯µÄʱºò ÓÐûÓй´ use symmetry
2Â¥2011-05-06 22:46:28
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