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wdxyjh

木虫 (正式写手)

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The conjugate gradient algorithm is adopt in geometry optimization. A convergence thresholds for the specified maximum energy change, force, stress and displacement are 8.36×10-2 J•mol-1, 4.18 J•mol-1•Å-1, 10-3 GPa and 10-5 Å, respectively, during the geometry optimization is enabled. The maximum iterations of geometry optimization cycles are 104.
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2楼2013-01-27 20:46:41
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hanches

铁杆木虫 (正式写手)

obscure nacissus

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FYR
The conjugate gradient algorithm is adopted in geometry optimization. The convergence thresholds for specified maximum value of energy change, force, stress and displacement are 8.36×10-2 J•mol-1, 4.18 J•mol-1•Å-1, 10-3 GPa and 10-5 Å respectively. And the maximum iterations of geometry optimization cycles are 104.
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3楼2013-01-31 18:49:15
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myIDname

木虫 (著名写手)

人民大会堂首席清洁工

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is adopt in 能否说成是 is utilized for;

during the geometry optimization is enabled.中把during 可否换成 when;
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4楼2013-02-01 12:24:49
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