| 查看: 1760 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题，作者overround将赠送您 15 个金币 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
overround铁虫 (初入文坛)
|
[求助]
关于Gruneisen参数的计算
|
|
|
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！ |
回复此楼» 猜你喜欢
40+中年人失业后，还能找到好工作吗？
已经有13人回复
-
用NBS溴化时溶剂除了CCl4外还有什么
已经有6人回复
-
申请科研项目纯靠实力能成功吗？
已经有11人回复
-
极限拉扯，如何抉择
已经有15人回复
-
二审4个多月了还是Awaiting Reviewer Scores
已经有4人回复
-
OpenAI又攻克数学难题了，离AI做有机合成还有多远？
已经有13人回复
-
课题组会帮你通过考核么？
已经有7人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有9人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有8人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有10人回复
» 本主题相关商家推荐: (我也要在这里推广)
200