[Pw_forum] Generating pseudo potential

Vo, Trinh (388C) Trinh.Vo at jpl.nasa.gov
Tue Aug 31 00:23:57 CEST 2010

Dear PWSCF Users,

I am generating a pseudo potential for Yb.  I kept getting the following message in the output file, even though I made several changes in the rcut values.

 warning: wfc  4 3 not converged
 warning: wfc  4 3 not converged
 warning: wfc  5 2 not converged
 warning: wfc  4 3 no turning point
 warning: wfc  5 2 no turning point

The calculation is still finished, but I am not sure this warning means something would not be correct in the calculation results.   For example, it predicts the Ecut for  wfc  4f  of 793Ry.  I can increase rcut for this wfc 4f to make this suggested Ecut value decrease, but it will become very soft.

Thank you very much,

Trinh Vo

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