[Pw_forum] pseudopotential generation warning: wfc 5 2 not converged

Fen Hong gm030212 at gmail.com
Tue Jan 18 02:28:49 CET 2011


Dear all,
I am trying to generate norm-conserving, Troullier-Martins
pseudization,scalar relativistic gold atom's pseudopotential.
But in the output file, there are some warnings said "
warning: wfc  5 2 not converged
 warning: wfc  5 1 not converged
 warning: wfc  4 3 not converged
 warning: wfc  5 2 not converged
 warning: wfc  6 0 not converged
 warning: wfc  6 1 not converged
"
How can I fix this problem?
I paste the input file here
 &input
    atom='Au',
    config='[Xe] 4f14 5d10 6s1 6p0',
    iswitch=3,
    rel=1,
    dft='wc'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
   lloc=2,
   rcloc=2.5,
   pseudotype=2,
   tm=.true.,
   zval = 11,
   file_pseudopw='Au-wc.UPF',
   author='GaoMin'
 /
3
6S  1  0  1.00  0.00  2.50  2.50
6P  2  1  0.00  -0.10 3.30  3.30
5D  3  2 10.00  0.00  1.80  1.80
/
Thank you very much.
Best Wishes
Gao Min
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110118/9e39662c/attachment.html>


More information about the users mailing list