[Pw_forum] How to calculate the properties of free OH

[shoutian sun]

> Dear Ou,
>Your problem is
  >> ==============================================
>>
>> * **from electrons : error # 1*
>>
>> * charge is wrong*
>>
>> ==============================================
>I have met this problem before,please set nelec=... in the NAMELIST&SYSTEM in the inputfile of pw.x.At the same time set dt smaller  maybe dt=50 or 40 or 30 is OK.  one more thing, do set max_second as default,or do not set it.
   
  Best wishes
   
  sun, from east china normal university.



       
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