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Montton

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Castep¼ÆËãÓÅ»¯³öÏÖ´íÎó,²»ÖªÊǺÎÔ­Òò£¬´íÎóÎļþÈçÏ£¬²»ÖªÓÐûÓÐÈËÓöµ½¹ýÕâÖÖÇé¿ö£¬ÇëÇó°ïÖú£º
*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy =  -35232.52273908     eV
(energy not corrected for finite basis set)

  ********************************************************
  Warning: electronic minimisation did not converge during
           finite basis set correction.
  ********************************************************
Checkpoint file cannot be written.
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
MPI Application rank 0 exited before MPI_Finalize() with status 1

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Montton

гæ (СÓÐÃûÆø)

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2Â¥2012-05-28 15:35:53
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zhl98

Í­³æ (СÓÐÃûÆø)

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fzx2008: ½ð±Ò+1, лл»ØÌû£¡ 2012-05-28 17:32:27
Montton: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú, Ó¦¸ÃÊǰɣ¬ÊÔÁ˱ðµÄ¶¼²»ÐУ¬Ð»Ð»ÁË 2012-05-29 15:28:40
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.

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3Â¥2012-05-28 16:28:13
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franch

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¡ï ¡ï
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Montton: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú, ÊÔÁË£¬»¹ÊDz»ÐУ¬¶àлÁË£¡ 2012-05-29 15:29:32
*Warning* max. SCF cycles performed but system has not reached the groundstate.


you should  increase  scf cycles
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4Â¥2012-05-28 19:00:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nan1026feng

ľ³æ (СÓÐÃûÆø)

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franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2012-05-28 20:57:05
Ôö¼Ómax scf cyclesÊÔÊÔ
5Â¥2012-05-28 19:07:00
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franch

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6Â¥2012-05-29 16:22:44
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aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

Ôö¼Óscf cycles£¬Ìá¸ßcutoffÊÔÊÔ
7Â¥2012-05-30 08:23:30
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