Dear Wien2k developers I want to calculate the electron density on a Hexagonal supercell of Bi2Se3, with wien version 14.2 . Typically , I select one layer perpendicular c-crystallography and accomplish El.Dense completely, finally select the “rhoplot” and tick “3D-plot” to draw 3D-electron density . 1.Are the numerics on z-axis identical Rho(z) ? and is Rho(z) equal to integration of the square of wave-function on X-Y plane at the specified z? For which range or interval? 2.Can we change this integration range and determine a desirable range?
For example I want to calculate electron density of layers of supercell just around the Gamma point, in range about 10 mev. 3.Which file we must edit for this issue? And how? 4.And is MBJ better than PBE for electron density calculations? 5.The case.rho contain several columns of numerics, which quantity is presented by each column? Please help me. Sincerely Shima M.pourrad
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