[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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