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铁杆木虫 (著名写手)

Wolf

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注册: 2013-10-07
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专业: 光学

[求助] 求助有关MS计算声子谱的问题-----一直出错！

*ERROR* in PHONON calculation:  Prerequisite GEOMETRY OPTIMISATION
has not been performed or is not converged to sufficient accuracy.

      Maximum force |F|max    = 0.1361    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 0.1361 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

ERROR: Phonon run aborted because of unoptimised geometry. See Test_PhonDisp.cas
tep for more details
这个是几何优化一起勾选的Phonons，几何优化完后将check导入到声子谱的计算中，以上是计算错误，想让大家帮我分析分析是什么原因，这个用的是超软赝势和有限差法。

*ERROR* in PHONON calculation:  Prerequisite GEOMETRY OPTIMISATION
has not been performed or is not converged to sufficient accuracy.
      Maximum force |F|max    =  1.116    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  1.116  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

ERROR: Phonon run aborted because of unoptimised geometry.
See Engy_PhonDisp.castep for more details

这个是几何优化完后，勾选Energy和Phonons一起计算的，导入的是计算完Energy里面的check文件，所用的也是超软和有限差分。
   可能有朋友看到后，会觉得我存在问题在于，没有几何优化，应该选用模守恒，但是其实我测试了很多组的，好像大致的问题都是上面这样的，有用MS计算成功过的朋友，能指点一二吗？

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