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- ×¢²á: 2011-09-09
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5Â¥2012-06-27 14:31:31
shmilylxc
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- ×¢²á: 2012-01-06
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2Â¥2012-06-26 19:03:33
3Â¥2012-06-26 21:30:13
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fzx2008: ½ð±Ò+1, лл»ØÌû£¡ 2012-06-26 21:51:28
mxl10000: ½ð±Ò+2, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2012-06-27 14:32:34
fzx2008: ½ð±Ò+1, лл»ØÌû£¡ 2012-06-26 21:51:28
mxl10000: ½ð±Ò+2, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2012-06-27 14:32:34
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ËãÍêÖ®ºó´ò¿ª.castepÎļþ£¬ÕÒµ½Í¼ÖÐËùʾ£¬Ò»°ãÔÚºóÃæ£¬Èç¹ûÓÐ4¸öyes £¬ËµÃ÷¾ÍÊÕÁ²ÁË BFGS: finished iteration 10 with enthalpy= -8.93156030E+004 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 1.655241E-005 | 2.000000E-005 | eV | Yes | <-- BFGS | |F|max | 9.646705E-003 | 5.000000E-002 | eV/A | Yes | <-- BFGS | |dR|max | 5.61085 3E-004 | 2.000000E-003 | A | Yes | <-- BFGS | Smax | 7.493572E-003 | 1.000000E-001 | GPa | Yes | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS BFGS: Geometry optimization completed successfully. |
4Â¥2012-06-26 21:31:20













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