[Pw_forum] Calculate the charge states? Fermi level?

[胡树军]

Dear Drs,
When I calculate the formation energy of impurities which relate to the charge
states, how can i add or deprive an electron on the impurity atom, as -1 or +1
charged? Should I construct the new pp, or set the value of variable "nelec" in
the input file?( I donnt think they are the proper methords above)
    Another question, such message is extracted from the outfile of pw
calculation:
          k = 0.0000 0.0000 0.0000 (17221 PWs)   bands (ev):

    -7.2587  -7.1101  -2.7191  -1.8977   2.7554   5.0637   6.8914   6.8914
     6.9326   6.9326   7.7895   9.2568   9.2569   9.3341   9.3341   9.8081
    15.2266  15.6076  15.6078  15.7622  15.7623  15.9133  16.9850  17.0452

     the Fermi energy is    12.4174 ev
"real" Fermi level ,as an negative number indicating the ionization energy of an
electron on the Ef, is as one wants. How can i get it? 

    Best wishes

                              Shujun Hu
____________________________
hushujun at mail.sdu.edu.cn