[Pw_forum] Wrong niter_ph (error in ph.x run)

[Lorenzo Paulatto]

On Fri, 22 Jul 2011 09:54:11 +0200, Seyed Mojtaba Rezaei Sani  
<s.m.rezaeisani at gmail.com> wrote:
>      from phq_readin : error #         1
>       Wrong niter_ph

Dear Seyed,
for some reason I don't know the maximum number of iteration of the ph  
solver is set to 100, to "fix" this just open PH/phcom.f90 and change
   INTEGER, PARAMETER :: maxter = 100
to something larger (at least 300 in your case). ***Then recompile the  
code***.

As a side note, if your system is not converging maybe you have made some  
mistake in the input, i.e. not using smearing where you should or the  
structure is badly optimized.

best regards



-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
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