[Pw_forum] Question about difference charge density plot

Hadi Arefi hadi.arefi at tyndall.ie
Fri Mar 14 11:29:46 CET 2014

Dear Romeda,

I don't think your question is a forum issue! You may get some hints by searching in either xcrysden or PWSCF forum such as:



From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Romeda Azeen
Sent: 14 March 2014 07:55
To: pw_forum at pwscf.org
Subject: [Pw_forum] Question about difference charge density plot

Dear all,
I'm a new user of Q.E. Recently I am trying to analyze the difference charge density plots (crystal density minus the superposed atomic densities) for Gd5Ge4 compound. I got 2D plot via xcrysden utility. But i am troubling to analyze the plots. By using color thermo meter what can we conformed?. i.e if the value is negative/positive or even zero means what?
I want to know the flow from where to where? Is it from lower electro negativity element to higher electro negativity element? How can we conform the type of bonding between them (ionic, covalent and metallic bonding) from these plots?
Any help will be appreciated. Thank you in advance.

Bhavnagar University Bhavnagar 364002 Gujarat, India

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