[Pw_forum] question about the core charge

Shaorui Sun sunsr at ihep.ac.cn
Mon Nov 29 10:06:22 CET 2004


Dear all:
    when I use the pwscf to calculate the HgS crystal,there is a warning occurring before the 1st iteration as follows:
   warning: negative or imaginary core charge    -0.000077    0.000000
   who can tell me what is the matter, 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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