Dear all, I am new to QE and currently trying to lay my hands on charge density difference calculations. Using instructions from the mailing list and other internet sources, I have been able to perform the charge density for the composite and each of the constituent material using the same atomic positions. Find my pp.x input below:
&INPUTPP prefix= 'beta' plot_num= 0 filplot= "CO-all.charge" outdir= "./tmp" / &PLOT nfile= 1 iflag= 3 output_format= 6 fileout= "CO_allcharge.cube" filepp(1)= "CO-all.charge" e1(1)= 1.0, e1(2)= 0.0, e1(3)= 0.0 e2(1)= 0.0, e2(2)= 1.0, e2(3)= 0.0 e3(1)= 0.0, e3(2)= 0.0, e3(3)= 1.0 x0(1)= 0.0, x0(2)= 0.0, x0(3)= 0.0, / What is not clear to me is how to now perform the difference. I would appreciate a clear and stepwise guide. And subsequently, a suggestion of any suitable application for making the isosurface plot. Thanks in anticipation. Sherifdeen MSc. Student, King AbdulAziz University, Jeddah Saudi Arabia
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