| 查看: 1522 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题，作者overround将赠送您 15 个金币 | ||
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
281求调剂（0805）
已经有9人回复
-
293求调剂
已经有14人回复
-
0703化学336分求调剂
已经有6人回复
-
304求调剂
已经有9人回复
-
环境领域全国重点实验室招收博士1-2名
已经有3人回复
-
材料专硕306英一数二
已经有10人回复
-
301求调剂
已经有6人回复
-
一志愿天津大学化学工艺专业（081702）315分求调剂
已经有7人回复
-
302求调剂
已经有6人回复
-
26博士申请
已经有3人回复
» 本主题相关商家推荐: (我也要在这里推广)
valenhou001
至尊木虫 (职业作家)
- 1ST强帖: 13
- 应助: 241 (大学生)
- 金币: 25701.7
- 散金: 602
- 红花: 166
- 帖子: 3782
- 在线: 873.8小时
- 虫号: 1007127
- 注册: 2010-04-27
- 专业: 凝聚态物性 II ：电子结构
2楼2020-12-24 06:26:58
