[Pw_forum] convergence is hard to achieve using PAW
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Tue Mar 4 07:45:01 CET 2014
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
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.
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
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