Dear Kayahan, Gaussian cube file uses Hartree's atomic units. That is to say, the length is in bohr, and the charge is in electron charge.
Thus, the unit for charge density in cube files produced by pp.x is num_electron / bohr^3. In the attachment there is a small fortran programm that integrates the scalar field in cube files. Hope it will be of help. Yunhai Li Doctoral Student Department of Physics, Southeast University, P.R.C. Date: Mon, 10 Nov 2014 16:55:35 -0500 From: [email protected] To: [email protected] Subject: [Pw_forum] Volumetric data units in CUBE file format Dear PWSCF users, I would like to write a script in order to manipulate cube files that are output in quantum espresso. However, although I find general information about how cube files are ordered,(http://paulbourke.net/dataformats/cube/), but there is not much information about the unit of electron charges on each grid point for volumetric density. Normally, when I sum all the charge density values on grid points in a loop, multiply with volume and divide by number of grid points I should have the total number of electrons in the system, but it is not working out for me. I would be happy if someone provide some information or documentation which tells how to correctly integrate over volumetric density in cube files to find total number of electrons. Thanks, Kayahan Saritas Kayahan PhD Student MIT Grossman Group Office: 13-4069 Office: +1-617-258-8741 Email: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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