[Pw_forum] How to calculate the properties of free OH

shoutian sun sunshoutian168 at yahoo.com.cn
Tue Oct 23 09:36:37 CEST 2007

> 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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