Hi,<br><br>I want to obtain the electron density in the Gaussian cube format of a pure Plane Wave DFT calculation using the 'SIRIUS' library within CP2K-7.1. I have modified an example from the CP2K website (<a href="https://www.cp2k.org/howto:running_qe_computation">https://www.cp2k.org/howto:running_qe_computation</a>) by including the section controlling the printing of electron density cube file. The calculation terminates normally but does not produce any Gaussian cube file. <br><br>I have attached the input script (Si7Ge_cube_input.txt) that I used and the outputs from the CP2K program (Si7Ge_cube_output.txt & sirius_output.txt) with this email. <br><br>Any input that helps me resolve the issue will be much appreciated.<br><img src="data:chemical/x-gamess-input;base64,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" alt=""><br>Regards,<br>Nimish Dwarkanath,<br>Ph.D. student,<br>JNCASR, Bengaluru (INDIA)