You remove the following lines & try seeing it in xcrysden:<br><br>Program POST-PROC v.4.0.2 starts ...<br> Today is 11Sep2009 at 12:54:29 <br><br> Check: negative/imaginary core charge= -0.000009 0.000000<br>
<br> negative rho (up, down): 0.188E+00 0.000E+00<br>
<br> Calling punch_plot, plot_num = 0<br> Writing data to file yvocharge<br> Reading data from file yvocharge<br><br><div class="gmail_quote">2009/9/11 shypirate <span dir="ltr"><<a href="mailto:shypirate@gmail.com">shypirate@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div style="margin: 10px; font-size: 10pt; font-family: verdana;">
<div><font size="2" color="#000080" face="Verdana">it definitely can not be used as
input file for xcrysden.</font></div>
<div><font color="#000080">try to use the data included in "<font color="#000000">BLOCK_DATAGRID_3D" section</font><br></font></div>
<div><font size="2" color="#000080" face="Verdana"></font> </div>
<div><font size="2" color="#000080" face="Verdana"></font> </div>
<div><font size="2" color="#c0c0c0" face="Verdana">2009-09-11 </font></div><font size="2" color="#000080" face="Verdana">
<hr style="width: 100px;" size="1" align="left" color="#b5c4df">
</font>
<div><font size="2" color="#c0c0c0" face="Verdana"><span>shypirate</span>
</font></div>
<hr size="1" color="#b5c4df">
<div><font size="2" face="Verdana"><b>发件人：</b> dev sharma </font></div>
<div><font size="2" face="Verdana"><b>发送时间：</b> 2009-09-11 16:53:38
</font></div>
<div><font size="2" face="Verdana"><b>收件人：</b> PWSCF Forum </font></div>
<div><font size="2" face="Verdana"><b>抄送：</b> </font></div>
<div><font size="2" face="Verdana"><b>主题：</b> Re: [Pw_forum] problem with
charge density with xcrysden </font></div><div><div></div><div class="h5">
<div><font size="2" face="Verdana"></font> </div>
<div><font size="2" face="Verdana">Dear sir, my.xsf file is below <br><br>Program
POST-PROC v.4.0.2 starts ...<br> Today is
11Sep2009 at 12:54:29 <br><br> Check: negative/imaginary
core charge= -0.000009
0.000000<br><br> negative rho (up, down):
0.188E+00 0.000E+00<br><br> Calling punch_plot, plot_num
= 0<br> Writing data to file
yvocharge<br> Reading data from file
yvocharge<br> CRYSTAL<br> PRIMVEC<br>
7.118300514 0.000000000
0.000000000<br> 0.000000000
7.118300514 0.000000000<br>
0.000000000 0.000000000
6.289300454<br> PRIMCOORD<br>
24
1<br>Y
0.000000000 5.338725356
0.786162553<br>/<br>/<br>O
1.311190868 5.338725356
2.835216639<br>BEGIN_BLOCK_DATAGRID_3D<br>3D_PWSCF<br>DATAGRID_3D_UNKNOWN<br>
61
61 49<br>
0.000000 0.000000 0.000000<br> 7.118301 0.000000
0.000000<br> 0.000000 7.118301 0.000000<br>
0.000000 0.000000 6.289300<br> 0.19131E-01
0.18756E-01 0.17478E-01 0.15613E-01 0.13484E-01
0.11234E-01<br>/<br>/<br> 0.93736E-02 0.11234E-01
0.13484E-01 0.15613E-01 0.17478E-01 0.18756E-01<br>
0.19131E-01<br>END_DATAGRID_3D<br>END_BLOCK_DATAGRID_3D<br>
Plot Type:
3D
Output format: XCrySDen <br><br>thanks.<br><br>
<div class="gmail_quote">On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it" target="_blank">sclauzer@sissa.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear
Dev,<br>
<div><br>dev sharma wrote:<br>> hi 2 all,<br>> I am
trying to plot the charge density with the XCrysden, but when i am<br>>
opening's XSF(file--> open structure--> open XSF(xcryden
structure<br>> file)) file , generated by my calculations, it is showing
the structure<br>> of my system. And i am not getting the option
tools--> DATA GRID as<br>> ready. Please help or advice ?? Thankful to
all of you. What i did is<br>> listed below.<br><br></div>Have you had a
look inside your .xsf file? How does it look? Does it actually contain
the<br>DATAGRID block? Is it complete? Please supply more
information!<br><br>Regards,<br><br>GS<br>
<div><br><br>> I run my input file with command<br>>
/home/physics/espresso-4.0.2/bin/pp.x <density.inp>
density.xsf<br></div>> and inputs of <a href="http://density.in" target="_blank">density.in</a> <<a href="http://density.in" target="_blank">http://density.in</a>> are<br>
<div>> &inputpp<br>> prefix =
'yvo'<br>> outdir = '/home/physics/work/yvo/temp/',<br>>
filplot = 'yvocharge'<br>> plot_num= 0<br>> /<br>>
&plot<br>> nfile = 1<br>> filepp(1) =
'yvocharge'<br>> weight(1) = 1.0<br>> iflag =
3<br>> output_format = 5,<br>> /<br>><br>> with
regards,<br>> Dev Sharma,<br>> University of
Delhi,<br>><br>><br></div>>
------------------------------------------------------------------------<br>><br>>
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------------------------------------------------ o<br>| Gabriele Sclauzero,
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|<br>| c/o: SISSA & CNR-INFM Democritos,
|<br>| via Beirut 2-4,
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