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overround鐵蟲 (初入文壇)
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[求助]
關(guān)于Gruneisen參數(shù)的計算
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各位前輩好， 本人前段時間才接觸vasp，用于計算材料的晶格熱導(dǎo)率。 目前已完成了聲子譜的計算，但在計算gruneisen參數(shù)的時候總是報錯，據(jù)其他課題組的師兄說要修改vasp源碼，但網(wǎng)上查閱后也未找到相關(guān)資料，特來發(fā)帖求助。 報錯如下： RuntimeError: Creating primitive cell is failed. PRIMITIVE_AXIS may be incorrectly specified. 其他的部分我認(rèn)為不是重點，單獨放出： 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) 用官網(wǎng)上Si的案例也計算了一下，但報錯不一樣： 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) 目前該問題已困擾兩周，實在是找不到解決方法了才來發(fā)帖求助，提前謝謝各位前輩解惑！ 一共就15金幣，全部奉上！ |
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這個問題與vasp無關(guān)�？赡苁悄愕腜OSCAR里的基矢寫法有點不規(guī)范。或者運行phonopy的腳本時，將對稱性檢查的容忍度參數(shù)值設(shè)置的比默認(rèn)值大些 發(fā)自小木蟲Android客戶端 |
2樓2020-12-24 06:26:58
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