[Pw_forum] confused about nonzero total charge

[Fan Yang]

Dear everyone,

 I want to calculate the charge of atoms in cell, and I'm not sure whether the process is correct. First, the system is relaxed to get the equilibrium structure. And then I run the scf and nscf calculation with the final configuration. Then the pdos calculation is performed and the output would give the total electrons and also s,p,d,f electrons. Then the total electrons is substracted by the atom's electrons without relaxation, for example, if the total electron of H is 0.6734, and the charge of H is 1-0.6734=0.3266. Am I right?

Once I obtain the charge of every atom in unit cell, the total charge of each atom does not equal 0, which confused me because the system of total charge is set as 0. I also noticed one line in relaxation output, which said 'starting charge  464.37813, renormalised to  469.00000'. I think this may be the answer for the nonzero total charge.

Best Regards,

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Fan Yang
PH.D Candidate in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University, 430072, Hubei Province, China
E-mail:shrek_826 at yahoo.com.cn
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