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<DIV><FONT face=Arial size=2>Dear all</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I want to calculate the atomic
structure, electronic structure and the energy of a surface using slab
model. I calculate the same system with 2X3X1 corresponding 3 k irregular
points and gamma point only respectively to test the K point sampling. Then
I compared the two case. I found that the relaxed atomic coordinates and the
energy for two cases were nearly the same with ~1% errors. Do you
think I could using gamma point instead for saving the computional
cost?</FONT></DIV>
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<DIV><FONT face=Arial size=2>thank you for reading.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>vega</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>=================================================================================<BR>Vega
Lew (weijia liu)<BR>PH.D Candidate in Chemical Engineering<BR>State Key
Laboratory of Materials-oriented Chemical Engineering<BR>College of Chemistry
and Chemical Engineering<BR>Nanjing University of Technology, 210009, Nanjing,
Jiangsu, China</FONT></DIV></BODY></HTML>