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I want to calculate 3d band structure with quantum espresso. I tried to do it, but I couldn't obtain it correctly. I think that my problem is due to kpoint mesh.
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Hi all I'm studying charge density using quantum espresso. I want to show charge value on each atom as shown in the attached figure. Can anyone help me? Best regards
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I want to calculate dipole of one water molecule in siesta. I need to find electronic and ionic partitions.there is electric dipole (debye) in output file but electronic and ionic partitions has...
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