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fanqy1991

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专业: 凝聚态物性 II ：电子结构

[求助] 声子普计算提示错误已有1人参与

*ERROR* in PHONON calculation:  Prerequisite GEOMETRY OPTIMISATION    ?
?    has not been performed or is not converged to sufficient accuracy.    ?
?                                                                            ?
?    Maximum force |F|max = 0.2850 eV/A                      ?
?       Parameter GEOM_FORCE_TOL = 0.5000E-01 eV/A                         ?
?                                                                            ?
? This could be because of any of the following                            ?
?    (a) No geometry optimisation was performed                            ?
?    (b) A geometry optimisation failed to converge                         ?
?    (c) An error was made copying the optimised geometry to this .cell file  ?
?    (d) Cutoff, k-point sampling or other convergence parameter differ    ?
?       from the geometry optimisation run to this one.                   ?
? Please check your input parameters and if necessary run or re-run a       ?
? geometry optimisation calculation.                                        ?
?                                                                            ?
? Alternatively increase value of GEOM_FORCE_TOL to 0.2850    or greater ?
? to allow this run to proceed at risk of inaccurate phonon frequencies.    ?
?                                                                            ?
? Typically a force tolerance convergence of 0.025 eV/A is necessary to    ?
? obtain well converged phonon frequencies althout a smaller value can be ?
? required in the presence of weak forces, e.g. in molecular crystals       ?

在计算声子谱的过程中一直提示这个错误，但是我的几何优化已经到达标准，
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter |    value    | tolerance | units | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
|  dE/ion | 3.633309E-008 | 5.000000E-006 |       eV | Yes | <-- BFGS
|  |F|max | 4.539755E-003 | 1.000000E-002 |    eV/A | Yes | <-- BFGS
|  |dR|max  | 6.792119E-006 | 5.000000E-004 |       A | Yes | <-- BFGS
| Smax | 1.306491E-002 | 2.000000E-002 |       GPa | Yes | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
并且内存也够，但那时就是不知道 Maximum force |F|max    = 0.2850    eV/A 这个数据是哪里来的？有没有知道的大神指导一下

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