[Pw_forum] convergence is hard to achieve using PAW

[Ari P Seitsonen]

Dear Ganjar Kurniawan,

   You have used both 'ibrav = 0', specified 'CELL_PARAMETERS alat' with a 
diagonal matrix, _and_ A/B/C/cosAB/cosAC/cosBC; this leads to the cubic 
cell (at least with v5.0.3 and the SVN version from QE-Forge checked out 
last week)

      crystal axes: (cart. coord. in units of alat)
                a(1) = (   1.000000   0.000000   0.000000 )
                a(2) = (   0.000000   1.000000   0.000000 )
                a(3) = (   0.000000   0.000000   1.000000 )

Is this what you wanted?

   'degauss = 0'?

   Hopefully this helps you a bit further.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Tue, 4 Mar 2014, Ganjar Kurniawan wrote:

> Dear QE users
> 
> This is the first time I use the PAW pseudopotential. I have calculated the system using the PAW pseudopotential, but the convergence is very hard to achieve. I
> treat the system as insulator (according to the experiment) and I have tried to vary the mixing beta value from 0.7 until 0.2 (the latest which I give with the
> difference is 0.1 gradually) but the latest result become worst than the before.
> 
> The question is whats wrong with my input??
> how about the value of ecutrho I have given??
> 
> What I must to do??
> 
> input and output file are attached
> 
> I hope your advice please..
> 
> Thank you
> 
> Best Regard....
> 
> Ganjar Kurniawan
> Bandung Institute of Technology
> 
> 
>