[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

Dear Yun Thanks for your rapid answer. Considering your answer, I have two more questions: 1- In the system I have carbon monoxide. carbon atom has 4 electron in its valance. between O and C there is a triple bond. So, carbon may have one unpaired electron that needs spin-polarization defined.

[Pw_forum] Fwd: phonon

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[Pw_forum] Fwd: au111 surface

Dear Raha You can use Avogadro for constructing it. The code is free. In addition, you can search the web to find its cif file and use it in Avogadro, if you don't want to do it by hand. Regards David Foster Ph.D. Student of Chemistry On Sat,

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

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