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longwei1221鐵蟲(chóng) (小有名氣)
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[求助]
MS在計(jì)算BeF2時(shí)候出現(xiàn)了這樣的錯(cuò)誤
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我重復(fù)好幾次計(jì)算都是這樣的，我已經(jīng)做了結(jié)構(gòu)優(yōu)化，還是有這樣的錯(cuò)誤，哪位好心人幫忙解答一下？不勝感激！ 這是文件中的錯(cuò)誤 ****************************************************** ???????????????????????????????????????????????????????????????????????????????? ? ? ? *ERROR* in PHONON calculation: Prerequisite GEOMETRY OPTIMISATION ? ? has not been performed or is not converged to sufficient accuracy. ? ? ? ? Maximum force |F|max = 0.1858 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 0.1858 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 BeF2_PhonDOS.castep for more details Current trace stack: phonon_check_geometry phonon_calculate castep 計(jì)算時(shí)候報(bào)錯(cuò) |
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longwei1221
鐵蟲(chóng) (小有名氣)
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- 專(zhuān)業(yè): 核技術(shù)及其應(yīng)用
3樓2011-11-04 08:30:58
2樓2011-10-30 08:31:17
【答案】應(yīng)助回帖
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zh1987hs(金幣+8): 謝謝 2011-11-06 09:40:01
zh1987hs(金幣+8): 謝謝 2011-11-06 09:40:01
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哎呀。樓主，你的英語(yǔ)能力不成問(wèn)題吧，文件中提示已經(jīng)夠多了 看看那文件中，不僅告訴你哪錯(cuò)了，還告訴你可能的原因，還給你建議。 （1）錯(cuò)誤所在：聲子譜計(jì)算錯(cuò)誤，重復(fù)計(jì)算結(jié)構(gòu)優(yōu)化不能執(zhí)行或者不能夠收斂 *ERROR* in PHONON calculation: Prerequisite GEOMETRY OPTIMISATION has not been performed or is not converged to sufficient accuracy. （2）可能的原因： 有四點(diǎn)，自己看英文沒(méi)問(wèn)題吧？有問(wèn)題的話再幫你翻譯 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 （3）提出解決建議： Please check your input parameters and if necessary run or re-run a geometry optimisation calculation. （4）注意事項(xiàng)： Alternatively increase value of GEOM_FORCE_TOL to 0.1858 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 最后提醒你檢查： ERROR: Phonon run aborted because of unoptimised geometry. See BeF2_PhonDOS.castep for more details |
4樓2011-11-06 01:24:36
5樓2011-11-06 01:26:43
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