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pcczhouwei鐵桿木蟲 (著名寫手)
Wolf
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[求助]
求助有關(guān)MS計(jì)算聲子譜的問題-----一直出錯(cuò)！
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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 這個(gè)是幾何優(yōu)化一起勾選的Phonons，幾何優(yōu)化完后將check導(dǎo)入到聲子譜的計(jì)算中，以上是計(jì)算錯(cuò)誤，想讓大家?guī)臀曳治龇治鍪鞘裁丛�，這個(gè)用的是超軟贗勢(shì)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 這個(gè)是幾何優(yōu)化完后，勾選Energy和Phonons一起計(jì)算的，導(dǎo)入的是計(jì)算完Energy里面的check文件，所用的也是超軟和有限差分。 可能有朋友看到后，會(huì)覺得我存在問題在于，沒有幾何優(yōu)化，應(yīng)該選用模守恒，但是其實(shí)我測(cè)試了很多組的，好像大致的問題都是上面這樣的，有用MS計(jì)算成功過的朋友，能指點(diǎn)一二嗎？ |
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