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g_xq96Òø³æ (СÓÐÃûÆø)
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ÇóÖú! DMol3 Run Status ÒÑÓÐ5È˲ÎÓë
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==================================================== DMol3 Run Status ==================================================== Job Name : grsuper_-1_1_0_ Task : Energy Basis : dnd Atom_Rcut : 3.300 Angstrom Functional : pwc Harris : off Integration Grid : medium Kpoints : grsuper_-1_1_0_.kpoints Occupation : thermal 0.0050 Pseudopotential : none SCF Iteration : 1 SCF Energy : -1512.1008396 Hartree SCF Convergence : 0.1499726 ==================================================== ×îºóÈýÏîÊÇ´ú±íʲôÒâ˼? Õâ¸ö×÷Òµ×îºóÔËËãʧ°Ü²»ÖªÊ²Ã´ÔÒò? ³ÌÐòÔËÐÐ×Å,״̬À¸ÓÖ±ä³ÉÏÂÃæµÄÇé¿ö.×îºóÈýÏîÓÖ±äÁË,Çë¸ßÊÖÖ¸µãÃÔ½ò! ==================================================== DMol3 Run Status ==================================================== Job Name : grsuper_-1_1_0_ Task : Energy Basis : dnd Atom_Rcut : 3.300 Angstrom Functional : pwc Harris : off Integration Grid : medium Kpoints : grsuper_-1_1_0_.kpoints Occupation : thermal 0.0050 Pseudopotential : none SCF Iteration : 23 SCF Energy : -4817.5291629 Hartree SCF Convergence : 3.8966781 ==================================================== ×îºó,»¹ÊÇʧ°ÜÁË! 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 Error: DMol3 exiting [ Last edited by g_xq96 on 2010-5-19 at 11:56 ] |
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g_xq96(½ð±Ò+1):QQ:705357207 2010-05-19 10:51:53
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g_xq96
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3Â¥2010-05-19 11:57:26
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4Â¥2010-05-19 12:12:39
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g_xq96(½ð±Ò+1):лл£¬½»Á÷һϣ¡QQ£º705357207 2010-05-19 13:21:25
g_xq96(½ð±Ò+1): 2010-05-19 14:01:43
g_xq96(½ð±Ò+1): 2010-05-21 09:15:27
g_xq96(½ð±Ò+1): 2010-05-19 14:01:43
g_xq96(½ð±Ò+1): 2010-05-21 09:15:27
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g_xq96
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6Â¥2010-05-19 13:27:28
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7Â¥2010-05-19 16:26:44
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g_xq96(½ð±Ò+2): 2010-08-24 15:59:29
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