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hpfamily1988木虫 (著名写手)
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[求助]
ATAT软件fitfc命令多步弛豫的自由度怎么设置
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利用ATAT计算振动自由能时需要多步弛豫，ATAT manual中对每步弛豫自由度设置说法各不相同，不明白应该怎么设置，背后的原因又是什么？ 下面是manual中各步弛豫的说明： 1. fully relax the structure making sure the vasp.wrap file indicates that all degrees of freedom must be relaxed 是指ISIF=3吗？ 2. Generation of the pertubations make sure that the vasp.wrap file is modified so that all degrees of freedom except volume are allowed to relax 是指ISIF=4？ 3. use the ab initio code to calculate reaction forces for each perturbation make sure that the vasp.wrap file indicates that no degrees of freedom are allowed to relax and the smearing is used for Brillouin zone integration. Do not use the DOSTATIC option. no degrees of freedom are allowed怎么设置？ |
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hpfamily1988
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