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The optimal atomic positions are determined until the magnitude of the forces acting on all atoms is less than 0.001 eV  *£¨°£µÄ-1´Î·½£©(which converges the total energy within 0.01 meV).
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zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-17 13:50:09
haowenping(½ð±Ò+2): ºÜ¸Ð¼¤£¡ 2011-03-17 18:11:23
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Originally posted by haowenping at 2011-03-16 14:59:05:
The optimal atomic positions are determined until the magnitude of the forces acting on all atoms is less than 0.001 eV  *£¨°£µÄ-1´Î·½£©(which converges the total energy within 0.01 meV).
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fanchen021

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haowenping(½ð±Ò+2):лл²ÎÓë
haowenping(½ð±Ò+1): ллÁË£¡ 2011-03-16 15:45:26
zzy870720z(½ð±Ò+1): ллÌṩ 2011-03-16 17:12:56
haowenping(½ð±Ò+2): лл£¡ 2011-03-17 09:22:34
EDIFFG = -0.001
EDIFF = 1E-6 £¨½ö¹©²Î¿¼£©
2Â¥2011-03-16 15:16:31
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haowenping

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ÒýÓûØÌû:
Originally posted by fanchen021 at 2011-03-16 15:16:31:
EDIFFG = -0.001
EDIFF = 1E-6 £¨½ö¹©²Î¿¼£©

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lono75

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zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-03-17 09:44:48
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4Â¥2011-03-17 09:35:31
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