[Pw_forum] Born effective charge

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[Pw_forum] Born effective charge

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[Pw_forum] Born effective charge

Dear Mohaddeseh, Well, let us calculate total number of valence electrons for TiO2: 12+2*6=24, thus, total number of completely filled bands is 24/2=12, not 16, if CaF2-type TiO2 is semiconducting (as I can see from my 3-years old calculations, indeed, it is semiconducting). So, you included

[Pw_forum] DFT+U: input for resp_mat.f90

'pos_nio_r16' back = 'no' filednda = 'file.nio.r16' n1 = 5 n2 = 5 n3 = 5 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/c2ed7af9/attachment.htm

[Pw_forum] NC PP without GIPAW reconstruction part

Dear PWscf/GIPAW users, I am trying to calculate hyperfine coupling on Li nuclei in La4LiMnO8 with GIPAW module (job='hyperfine'). For La I do not have a norm-conserving pseudopotential with GIPAW reconstruction part. This absence of the GIPAW related part in LaUPF file seems to cause GIPAW

[Pw_forum] Partial temperatures

Hello, please let me have one more question on cp.x. I noticed that when running a MD run (starting with zero velocities and far-from-equilibrium amorphous structure) using cp.x and nose thermostats, there are VERY different partial temperatures for individual kinds of atoms. This happens

[Pw_forum] Born effective charge

c.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/f8978602/attachment.htm