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hwceng0816

木虫 (著名写手)

[求助] 声子计算出现问题了

???????????????????????????????????????????????????????????????????????????????
     WARNING: Calculation of Born effective charges and IR intensities is not   
              implemented for ultrasoft pseudopotentials.                        
              Parameter CALCULATE_BORN_CHARGES changed to .FALSE.               
???????????????????????????????????????????????????????????????????????????????


The memory required for this calculation exceeds machine capacity.

           Unable to continue. Run will be ABORTED.

    Suggestions:
      Check the run setup is reasonable; in particular cell dimensions,
      number of atoms, plane wave cutoff all affect memory consumption.

      Investigate the parameters "opt_strategy"/"opt_strategy_bias" and
      "page_wvfns" which may be used to reduce memory requirements.

      If the calculation is being run on a distributed memory computer
      consider increasing the number of processors.

      It may be necessary to run this calculation on another computer
      with more RAM or upgrade the physical RAM on the current system.
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13125197330

新虫 (初入文坛)

计算时把超软赝势改了就好了
2楼2018-10-12 08:49:58
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