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