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overround铁虫 (初入文坛)
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[求助]
关于Gruneisen参数的计算
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各位前辈好， 本人前段时间才接触vasp，用于计算材料的晶格热导率。 目前已完成了声子谱的计算，但在计算gruneisen参数的时候总是报错，据其他课题组的师兄说要修改vasp源码，但网上查阅后也未找到相关资料，特来发帖求助。 报错如下： RuntimeError: Creating primitive cell is failed. PRIMITIVE_AXIS may be incorrectly specified. 其他的部分我认为不是重点，单独放出： Traceback (most recent call last): File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/api_phonopy.py", line 1618, in _build_primitive_cell self._supercell, trans_mat, self._symprec) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/structure/cells.py", line 48, in get_primitive return Primitive(supercell, primitive_frame, symprec=symprec) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/structure/cells.py", line 343, in __init__ self._primitive_cell(supercell) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/structure/cells.py", line 402, in _primitive_cell raise ValueError ValueError During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/public4/soft/phonopy/python3.6.5-install/bin/phonopy-gruneisen", line 457, in <module> main(get_options()) File "/public4/soft/phonopy/python3.6.5-install/bin/phonopy-gruneisen", line 377, in main symprec=args.symprec) File "/public4/soft/phonopy/python3.6.5-install/bin/phonopy-gruneisen", line 83, in get_phonon symprec=symprec) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/api_phonopy.py", line 111, in __init__ self._build_primitive_cell() File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/api_phonopy.py", line 1622, in _build_primitive_cell raise RuntimeError(msg) 用官网上Si的案例也计算了一下，但报错不一样： DeprecationWarning: ASE Atoms-like input is deprecated. Traceback (most recent call last): File "/public4/soft/phonopy/python3.6.5-install/bin/phonopy-gruneisen", line 457, in <module> main(get_options()) File "/public4/soft/phonopy/python3.6.5-install/bin/phonopy-gruneisen", line 377, in main symprec=args.symprec) File "/public4/soft/phonopy/python3.6.5-install/bin/phonopy-gruneisen", line 83, in get_phonon symprec=symprec) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/api_phonopy.py", line 116, in __init__ self._search_symmetry() File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/api_phonopy.py", line 1568, in _search_symmetry self._is_symmetry) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/structure/symmetry.py", line 63, in __init__ self._set_symmetry_dataset() File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/structure/symmetry.py", line 184, in _set_symmetry_dataset self._dataset = spg.get_symmetry_dataset(self._cell, self._symprec) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/structure/spglib.py", line 171, in get_symmetry_dataset lattice, positions, numbers, _ = _expand_cell(cell) File "/public4/soft/phonopy/python3.6.5-install/lib/python3.6/site-packages/phonopy/structure/spglib.py", line 768, in _expand_cell DeprecationWarning) 目前该问题已困扰两周，实在是找不到解决方法了才来发帖求助，提前谢谢各位前辈解惑！ 一共就15金币，全部奉上！ |
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