[Pw_forum] 回复: Re: (无主题)

[yjunwei2012]

Dear Paolo Giannozzi,
    Thank you for your reply !I have tried your method,it become better !
   Best wish!

2014-03-21



yjunwei2012



发件人：Paolo Giannozzi <paolo.giannozzi at uniud.it>
发送时间：2014-03-20 23:33
主题：Re: [Pw_forum] (无主题)
收件人："PWSCF Forum"<pw_forum at pwscf.org>
抄送：

On Thu, 2014-03-20 at 20:28 +0800, yjunwei2012 wrote: 

>      Error in routine bands (1): 
>      gamma_only case not implemented 
  
> I have tried to install the espresso-5.0.2-5.0.3.diff, and displaced 
> the /PP/scr/bands.f90 file 
>  
> "IF (gamma_only) CALL errore('bands','gamma_only case not 
> implemented',1)" after the line "CALL read_file()", 
>  
> but in vain. 

...and recompiled as well? then you are trying to plot data produced 
using Gamma-only tricks, i.e. using for k-points the following card: 
K_POINTS Gamma 
and this is not implemented 

P. 

--  
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,  
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy 
Phone +39-0432-558216, fax +39-0432-558222  

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