Dear Ganjar Kurniawan
your input...
ibrav = 0,
A = 6.2 ,
B = 5.5 ,
C = 5.0 ,
cosAB = 0 ,
cosAC = 0 ,
cosBC = 0 ,
CELL_PARAMETERS alat
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
...and your output
celldm(1)= 11.716302 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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 )
If you do not figure out what is happening, then please read carefully the pw
manual before asking. Complex DFT+U calculations are really pointless if
you do not manage the code very well...
Moreover
ecutwfc = 37 ,
ecutrho = 296 ,
Sure that these values are converged? Have you tried to run, e.g., calculation
of metallic Li (Li is a very problematic species for plane-wave
pseudopotential calculations) Fe or simple iron oxides to check the convergence
on your pseudopotentials? You should never skip tests such as those.
Finally
Add always your scientific affiliation to your posts, please.
HTH
Giuseppe
On Tuesday 04 March 2014 10:53:49 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
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