Dear Users I have computed PF for bulk Na and its value is *5.943 eV* with k-mesh *18*18*18*.
Then I constructed a supercell 1*1*6 and run the calculation with different k-meshes and obtained PF values. The details are *K-mesh PF (x/z components in eV)* *24*24*24 5.7097 / 5.8192* *36*36*24 5.7614 / 5.8098 * *50*50*10 5.9358 / 5.6280 * *50*50*30 5.9365 / 5.8079* My question is why PF is very sensitive to k-mesh selection? and which value of PF is required for correct dielectric constant calculation? Do I need *PF = 5.943 eV* for the supercell and then, definitely, need more test calculation for right k-mesh selection? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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