Hello All<br />
<br />
I am using Xcrysden to plot charge density of Silicon (example 05: Quantum Esspresso-4.2). <br />
*) Could anyone please tell the details of "xsf" file?<br />
( This charge density is calculated at Fermi Energy. Please also correct me, if I am wrong.)<br />
<br />
*)When for Silicon: Minimum grid value :0.001411 and <br />
Maximum grid value : 0.87371<br />
What should be the ideal isovalue? Are there any rules to select the isovalues, from the values in *.xsf file? <br />
<br />
(For isovalue of 0.001411(min) & 0.87371(max), no charge density has been found. )<br />
<br />
Thank you in advance!!!<br />
<br />
Regards<br />
Amit N. Harode<br />
CRL INDIA<br />
<br />
P.S.<br />
Input file for QE's pp.x is as follows, &inputpp<br />
prefix = 'si'<br />
filplot = 'sicharge'<br />
plot_num= 0<br />
/<br />
&plot<br />
nfile = 1<br />
filepp(1) = 'sicharge'<br />
weight(1) = 1.0<br />
iflag = 3<br />
output_format = 5<br />
fileout = 'si.rho.xsf'<br />
/<br />
<br><Table border=0 Width=644 Height=57 cellspacing=0 cellpadding=0 style="font-family:Verdana;font-size:11px;line-height:15px;"><TR><td><A HREF="http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle?" target="_blank"><IMG SRC="http://sigads.rediff.com/RealMedia/ads/adstream_nx.ads/www.rediffmail.com/signatureline.htm@Middle"></A></td></TR></Table>