怎么能够看出Castep计算后到底收敛还是没有收敛
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解决时间 2021-11-22 01:20
- 提问者网友：喧嚣尘世
- 2021-11-21 11:10
怎么能够看出Castep计算后到底收敛还是没有收敛
最佳答案
- 五星知识达人网友：几近狂妄
- 2021-11-21 12:44
算完之后打开.castep文件，一般在后面，如果有4个yes ，说明就收敛了
BFGS: finished iteration 10 with enthalpy= -8.93156030E+004 eV
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter | value | tolerance | units | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| dE/ion | 1.655241E-005 | 2.000000E-005 | eV | Yes | <-- BFGS
| |F|max | 9.646705E-003 | 5.000000E-002 | eV/A | Yes | <-- BFGS
| |dR|max | 5.61085
3E-004 | 2.000000E-003 | A | Yes | <-- BFGS
| Smax | 7.493572E-003 | 1.000000E-001 | GPa | Yes | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
BFGS: Geometry optimization completed successfully.
BFGS: finished iteration 10 with enthalpy= -8.93156030E+004 eV
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter | value | tolerance | units | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| dE/ion | 1.655241E-005 | 2.000000E-005 | eV | Yes | <-- BFGS
| |F|max | 9.646705E-003 | 5.000000E-002 | eV/A | Yes | <-- BFGS
| |dR|max | 5.61085
3E-004 | 2.000000E-003 | A | Yes | <-- BFGS
| Smax | 7.493572E-003 | 1.000000E-001 | GPa | Yes | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
BFGS: Geometry optimization completed successfully.
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