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pcczhouwei铁杆木虫 (著名写手)
Wolf
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[求助]
求助有关MS计算声子谱的问题-----一直出错！
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*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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