[Pw_forum] question about the Hg pseudopotentiel

Shaorui Sun sunsr at ihep.ac.cn
Tue Nov 30 04:42:54 CET 2004

Dear all:
     when I produce the pseudopotential for the Hg atom, I set the input file for all-electron as follows:
Mercury all-electron
     config='[Xe] 4f14 5d10 6s2 6p0'
     rd=3.0, emin=-1.5, emax=0.5, dft='pw91',file_logder='hgae1'
and the pseudopotential input file as dollows:
     config='5d10 6s2 6p0'
     rd=3.0, emin=-1.5, emax=0.5,dft='pw91', file_logder='hgae1'
but in the pseudopotential output file, there is a warining as follows:
     from ld1 : error #        -1
     warning: convergence not achieved
     Hg MT  6S2.00 Rc=2.77 6P0.00 Rc=2.77 5D**** Rc=2.77                        
     DFT level: SLA-PW -PW91-PW91
     Logarithmic grid:  331 points, r(last)= 61.43461 xmin=-8.00 dx=.05000

     Convergence (1.0E-14) NOT reached (3.0E-11) in  50 iterations, beta=0.50
What is the matter, is it a fatal warning, and how can I solve it?

Best Regards!
                        S. R. Sun
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn

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