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<DIV><FONT face=Verdana color=#000080 size=2>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 face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#000080 size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2>2009-09-11 </FONT></DIV><FONT
face=Verdana color=#000080 size=2>
<HR style="WIDTH: 100px" align=left color=#b5c4df SIZE=1>
</FONT>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>shypirate</SPAN>
</FONT></DIV>
<HR color=#b5c4df SIZE=1>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> dev sharma </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG> 2009-09-11 16:53:38
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> PWSCF Forum </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> Re: [Pw_forum] problem with
charge density with xcrysden </FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>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">sclauzer@sissa.it</A>></SPAN>
wrote:<BR>
<BLOCKQUOTE class=gmail_quote
style="PADDING-LEFT: 1ex; MARGIN: 0pt 0pt 0pt 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid">Dear
Dev,<BR>
<DIV class=im><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 class=im><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 class=im>> &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,
PhD Student
|<BR>| c/o: SISSA & CNR-INFM Democritos,
|<BR>| via Beirut 2-4,
34014 Trieste (Italy) |<BR>| email: <A
href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</A>
|<BR>| phone:
+39 040 3787 511
|<BR>| skype: gurlonotturno
|<BR>o ------------------------------------------------
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