[Pw_forum] th calculation is not convergence using PAW [please help]!!!

[Giuseppe Mattioli]

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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   Giuseppe Mattioli                            
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