[Pw_forum] where is the exact benchmark for k point sampling

[vega]

Dear all

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?

thank you for reading.

vega

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Vega Lew (weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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