Dear all:<div><br><div> I ran the "example-4.3.2/examples/example02" and got the "si.dynG" file.</div><div> In the "si.dynG" file, the "Effective Charges of Silicon" was :</div>
<div><i>" Effective Charges E-U: Z_{alpha}{s,beta}</i></div><div><div><i> atom # 1</i></div><div><i> -0.075683653870 0.000000000000 0.000000000000</i></div><div><i> 0.000000000000 -0.075683653870 0.000000000000</i></div>
<div><i> 0.000000000000 0.000000000000 -0.075683653870</i></div><div><i> atom # 2</i></div><div><i> -0.075683653870 0.000000000000 0.000000000000</i></div><div><i> 0.000000000000 -0.075683653870 0.000000000000</i></div>
<div><i> 0.000000000000 0.000000000000 -0.075683653870</i></div><div><i>"</i></div><div> Obviously, the "Effective Charges" of the two atoms do not satisfy the "sum rule".</div>
<div> Can I take -0.075683653870 as zero? If so, what is the precision of calculated "Effective Charges" ? </div><div><br></div><div> Thanks in advance :)</div><div><br></div>-- <br>____________________________________<br>
Hui Wang<br>School of physics, Fudan University, Shanghai, China
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