<div>Dear all, </div><div><br></div><div>well I think that I am really missing something because I don't understand what is the pp file that you mentioned. I am doing ELF in planes, so cube file do not work here. I check the *.out file but with the xcrysden output_format, I mean I have 3 files *.out, *.charge and *.xsf. In the *.out file I have, of course, the same range that the visualization part (*.xsf).</div>
<div>When you told me about pp file, I really did not understand what you mean by this, because I know that with the pp.x executable I can obtain 3 different output_format files: contour.x (I made, and I obtained this range: -0.173535, 0.879845, for plotting with contour.x executable), plotrho (I made, and I obtained this range:-0.173535, 0.879845 for plotting with plotrho.x executable) and finally XCRYSDEN. </div>
<div>I am sure that you do not mean pseudopotential file with pp file...</div>
<div><br></div><div>Well, this is one of the input file:</div><div><br></div><div><div><font face="'courier new', monospace">&inputpp</font></div>
<div><font face="'courier new', monospace"> prefix = 'Ba-apt' ,</font></div><div><font face="'courier new', monospace"> outdir = './restore' ,</font></div>
<div><font face="'courier new', monospace"> filplot = 'Ba38_33_10.charge' ,</font></div><div><font face="'courier new', monospace"> plot_num= 8 ,</font></div>
<div><font face="'courier new', monospace">/</font></div><div><font face="'courier new', monospace"> &plot</font></div><div><font face="'courier new', monospace"> nfile = 1 ,</font></div>
<div><font face="'courier new', monospace"> filepp(1) = 'Ba38_33_10.charge' ,</font></div><div><font face="'courier new', monospace"> weight(1) = 1.0 ,</font></div>
<div><font face="'courier new', monospace"> iflag = 2 ,</font></div><div><font face="'courier new', monospace"> output_format = 3 ,</font></div><div>
<font face="'courier new', monospace"> fileout = 'ba.rho38_33_10.xsf' ,</font></div><div><font face="'courier new', monospace"> x0(1) =0.0, x0(2)=0.0, x0(3) = 10.602,</font></div>
<div><font face="'courier new', monospace"> e1(1) =38.218, e1(2)=0.0, e1(3) = 0.0,</font></div><div><font face="'courier new', monospace"> e2(1) =0.0, e2(2)=33.108, e2(3) = 0.0,</font></div>
<div><font face="'courier new', monospace"> nx=100, ny=100</font></div><div><font face="'courier new', monospace"> /</font></div></div><div><br></div><div>
So for the output_format I used: 1, 2, 3 and of course the fileout with different names.. Whit this I obtain *.charge, output_format_file_name and *.out (from pp.x).</div><div><br></div><div>Please I really want understand what I am doing wrong or what I'm not understanding... :( if you can be more specific I really appreciate!! :D</div>
<div><br></div><div>Thanks in advance,</div><div><br></div><div>Claudia Loyola</div><div><br><div class="gmail_quote">On Thu, Feb 10, 2011 at 1:55 AM, Giovanni La Penna <span dir="ltr"><<a href="mailto:glapenna@iccom.cnr.it" target="_blank">glapenna@iccom.cnr.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><br>
On Wed, 9 Feb 2011, Claudia Loyola wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
first I obtained: [-0.2092:1.2504] and now [-0.1951:0.981], I ran the same<br>
scf and elf input file, but in different machines.<br>
The range is the "thermometer" that shows xcrysden?, right? maybe I am<br>
missing something... :(<br>
</blockquote>
<br></div>
Please, check the data in the file (pp or cube), because<br>
the range provided by visualization packages is due to interpolations.<br>
<br>
Giovanni<br>
<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Claudia Loyola Canales<br>Postdoc in Computational Physics<br>Iowa State University<br>Iowa, USA<br>http://<a href="http://www.lpmd.cl/claudial" target="_blank">www.lpmd.cl/claudial</a><div>
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