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zhangliping_77木虫 (初入文坛)
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[求助]
请大家帮我看一下我能带计算结果是否合理
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请大家帮我看一下我能带计算结果是否合理？ 我的计算结果.jpg  文献结果.jpg |
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铁杆木虫 (著名写手)
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11楼2015-01-19 08:12:38
y1ding
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2楼2015-01-16 13:48:41
zhangliping_77
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文献中 The structural and electronic properties are investigated using the first-principles pseudopotential method as implemented in the ABINIT code. The Brillouin zones are sampled with a 10 × 1 × 8 Monkhorst-Pack k mesh. The cutoff energy for the plane-wave expansion is set to be 800 eV. For the structural relaxation, the exchange-correlation energy is in the form of Perdew-Burke-Ernzerhof (PBE) with generalized gradient approximation (GGA). Both the geometries and atomic positions are fully relaxed until the force acting on each atom is less than 0 .5 × 10−3eV/˚A. In the calculations of the electronic structures, the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential [25 ]isused, which can reproduce accurate band gaps for many semi-conductors. 我的计算： 用castep The Brillouin zones are sampled with a 8 × 2× 5 Monkhorst-Pack k mesh. The cutoff energy for the plane-wave expansion is set to be 180 eV. For the structural relaxation, the exchange-correlation energy is in the form of Perdew-Burke-Ernzerhof (PBE) with generalized gradient approximation (GGA). Both the geometries and atomic positions are fully relaxed until the force acting on each atom is less than 0.03eV/˚A. |
3楼2015-01-16 14:43:53
4楼2015-01-16 17:19:58
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