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