[Pw_forum] problem in K_Point selection.

Mahdi Faqieh nasiri mahdi_fn109 at yahoo.com
Thu Aug 4 10:18:23 CEST 2011


I have an error in output file for scf calculation, 


         k(   24) = (  -0.4285714   0.4123930   0.0000000), wk =   0.0816327
         k(   25) = (  -0.4285714  -0.0824786   0.0000000), wk =   0.0816327

         G cutoff =   83.6540  (  23611 G-vectors)     FFT grid: ( 20, 20,160)
         G cutoff =   57.9143  (  13733 G-vectors)  smooth grid: ( 15, 15,135)
         rank 3 in job 24  mzmr-desktop_51851   caused collective abort of all ranks
         exit status of rank 3: killed by signal 11 


how can i fix this error?
I think it appear from wrong ‘k_point’ and ‘ecutwfc’.
The following is a k_point and ecutwfc:

          ecutwfc =50 ,
          ecutrho = 300 ,

          K_POINTS {automatic}
          7  6  1     0  0  0

Can anyone help me?

Thanks in advance.
 
Mahdi Faghih nasiri
MSC,
Guilan University,
Rasht, Iran.
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