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chdx0618

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Originally posted by Òü¬B¼ÓÓÍ at 2011-03-23 18:10:58:
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Warning: electronic minimisation did not converge during finite basis set correction.
12Â¥2011-03-23 18:39:30
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Originally posted by chdx0618 at 2011-03-23 18:39:30:
Warning: electronic minimisation did not converge during finite basis set correction.

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13Â¥2011-03-23 19:38:55
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limin2007

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zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-03-24 08:18:21
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Originally posted by Òü¬B¼ÓÓÍ at 2011-03-23 19:38:55:
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14Â¥2011-03-23 20:51:06
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chdx0618

ľ³æ (СÓÐÃûÆø)

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Originally posted by Òü¬B¼ÓÓÍ at 2011-03-23 19:38:55:
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15Â¥2011-03-24 09:26:06
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chdx0618

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Originally posted by zzy870720z at 2011-03-21 16:35:30:
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½µµÍ¾«¶Èºó£ºError in calculate_finite_basis:
     previous calculation had total energy = -33482.98282286      eV
     and this calculation has total energy = -33477.62803476      eV
      => something has gone seriously wrong with minimiser
  
Checkpoint file cannot be written.
Error in calculate_finite_basis: total energies are not variational - aborting
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
16Â¥2011-03-24 09:28:10
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zzy870720z

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gzqdyouxia(½ð±Ò+1): ллÌáʾ 2011-03-24 11:01:44
ÒýÓûØÌû:
Originally posted by chdx0618 at 2011-03-24 09:28:10:
½µµÍ¾«¶Èºó£ºError in calculate_finite_basis:
     previous calculation had total energy = -33482.98282286      eV
     and this calculation has total energy = ...

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17Â¥2011-03-24 09:37:11
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limin2007

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ÒýÓûØÌû:
Originally posted by chdx0618 at 2011-03-23 18:39:30:
Warning: electronic minimisation did not converge during finite basis set correction.

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18Â¥2011-03-24 10:07:53
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chdx0618

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by limin2007 at 2011-03-24 10:07:53:
ÇëÎÊ£¬Äú¼ÆËãµÄʱºò³öÏÖÕâÑùµÄ´íÎóÊÇÔõô½â¾öµÄ£¬ÄÜ·ñÖ¸µ¼Ï£¬Ð»Ð»£¡

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19Â¥2011-03-24 19:11:09
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acridine

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gzqdyouxia(½ð±Ò+1): лл½»Á÷ 2011-03-25 10:45:40
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