<div class="gmail_quote"><div>Hi,<br> <br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Thank you for your response. Till now i worked with charge density plots. Now i want to see the specific effect of an element on an alloy system. So i want to know what king of difference it make in bonding to the alloy system. so, I am interested in plotting bonding charge density plots ( i have come to know this for literature available) which give information regarding bonding. <br>
</blockquote><div>I dont know how to plot these bonding charge density plots using pp.x<br>can u help me.... <br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Message: 6<br>
Date: Tue, 05 May 2009 11:18:04 +0200<br>
From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
Subject: Re: [Pw_forum] bonding charge density.<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4A00044C.4030602@sissa.it">4A00044C.4030602@sissa.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
K V Vamsi wrote:<br>
> Hi all,<br>
><br>
> I am new to quantum espresso.<br>
> what is bonding charge density and how it is calculated exactly?.<br>
<br>
Why do you want to calculate it if you don't know what it is exactly?<br>
<br>
><br>
> I have seen some tutorials, but program called chdens.x is required for<br>
> that it is not present in my package here.<br>
> how to go about it? can u help me.....<br>
<br>
I think chdens.x was present in the old distributions of QE, now that part of the code<br>
should be included in pp.x (you can find the code in PP/ directory and the manual in<br>
Doc/INPUT_PP.txt). It can be used to extract and plot several quantities from the results<br>
of pw.x calculations (charge densities, KS eigenstates, spin polarization...)<br>
<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<br>
><br>
> --<br>
> Regards<br>
><br>
> K V Vamsi<br>
> Materials Engineering<br>
> Deformation mechanisms and modelling group<br>
> IISc, Bangalore - 560 012<br>
> Mob : 09886818221<br>
></blockquote></div><br><br clear="all"><br>-- <br>Regards<br><br>K V Vamsi<br>Materials Engineering<br>Deformation mechanisms and modelling group<br>IISc, Bangalore - 560 012<br>Mob : 09886818221<br>