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<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;">Dear </span><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;">Giuseppe:</span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;">
<br /></span></div>
<div><font face="Arial, Helvetica, sans-serif"><span style="font-size: 13.3333px;">Thanks for your response, I use Ver.5.3.0 of QE and GGA in the form
of
PBE.</span></font></div>
<div><font face="Arial, Helvetica, sans-serif"><span style="font-size: 13.3333px;">About the type of pseudopotential, I use PAW from THEOS, according
to the website it said that PAW type is widely
tested and no error is
reported.</span></font></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;">I study some paper which is experiment, they dope with Ag and the
percentage up to 7%, so I think 6.25% may be
ok.</span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;">I studied the paper which is about experiment, it is said that SnSe
doped with Al, Pb and Cu for 2%,respectively, don't change lattice parameter too
much,</span>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;">so I decided to do the relax calculation instead of vc-relax first
for doped with Pb and Al for 6.25%, and the result show that the position of
atoms don't change too
mush,</span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;">then I check the total force is <</span><font face="Arial,
Helvetica, sans-serif"><span style="font-size: 13.3333px;">0.0004</span></font><span style="font-family: Arial, Helvetica, sans-serif; font-size: 13.3333px;"> , I think the result of relaxation is
reasonable. </span></div>
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<div><font size="2">First I use 12 processors for the vc-relax calculation, now
I use 48 processors for the relax
calculation, </font></div>
<div><font size="2">the relax calculation for the doped with Al and Pb for 6.25%
is done, but doped with Cu for 6.25% is still running, maybe 6.25% is too large
for
Cu? </font></div>
<div><font size="2">Also I will try to dope with lower percent
too.</font></div>
<div><font size="2">And what things I should pay attention to, any advice?
Thanks!</font></div>
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<br /></div>
<div><font size="2">Regards</font></div>
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<br /></div>
<div><font size="2">Yao-Hong
Huang</font></div>
<div><font size="2">--</font></div>
<div><font size="2">Graduate
student</font></div>
<div><font size="2">Department of Mechanical
Engineering</font></div>
<div><font size="2">National Cheng Kung
University</font></div>
<div><font size="2">Tainan,
Taiwan</font></div>
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