<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=us-ascii">
<META content="MSHTML 6.00.6000.16544" name=GENERATOR></HEAD>
<BODY>
<DIV dir=ltr align=left><SPAN class=171404307-20102007><FONT face=Arial
size=2>Hi Che,</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=171404307-20102007><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=171404307-20102007><FONT face=Arial
size=2>This sounds to me like some problem in your actual installation. Do you
have (correctly) installed gnuplot?</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=171404307-20102007><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=171404307-20102007><FONT face=Arial
size=2>David</FONT></SPAN></DIV><BR>
<DIV class=OutlookMessageHeader lang=en-us dir=ltr align=left>
<HR tabIndex=-1>
<FONT face=Tahoma size=2><B>From:</B> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <B>On Behalf Of </B>Che
Seabourne<BR><B>Sent:</B> Thursday, October 18, 2007 1:53 AM<BR><B>To:</B>
wien@zeus.theochem.tuwien.ac.at<BR><B>Subject:</B> [Wien] Wien installation and
TELNES module<BR></FONT><BR></DIV>
<DIV></DIV>I am running wien version 7.3 (latest update) on a machine of type
intel32 with operating system ubuntu, fortran compiler ifort and math libraries
intel mkl. The purpose of my calculations is to find ELNES / DOS
predictions. <BR><BR>Using the installation guide TiC system, (using the
w2web window) a calculation was initialised, and an SCF cycle performed
successfully. Following on from this, the TELNES module was opened. <BR><BR>In
the first 'InnesGen' step, the carbon atom was selected, and a K edge chosen
(n=0, l=1). The edge onset was chosen as 270eV (from examination of experimental
K edge data), the beam energy was set as 200keV, an energy grid of 0eV to 40eV
in steps of 0.05eV, collection s.a 5.00 mrad, convergence s.a. 1.87 mrad,
spectrometer broadening 0.50eV, QMesh NR=5, NT=2. <BR><BR>Opened case.in1 but
did not modify the file, was simply saved. Ran x lapw1. Ran x lapw2 -qtl, and
then ran x telnes 2. (Output was TELNES2 DONE 5.3u 1.0s 0:11.09 57.9% 0+0k 0+0io
0pf+0w). <BR><BR>Did not carry out any broadenings for this initial experiment,
simply pressed 'Plot ELNES'. Upon trying to plot the results, the .ps file is
not displayed in the appropriate window. This is potentially simply because the
pdf viewer has not been selected correctly. More troubling is that upon
selecting 'Download hardcopy in Post Script format' - the file does not
exist. Ignoring this, it is possible to find case.elnes in the relevant file
folder. (Attached as case.elnes). These results do not look encouraging.
<BR><BR>Is there an obvious mistake I am making? Any assistance would be greatly
appreciated.<BR><BR>Thanks, Che Seabourne <BR><BR>--
<BR>-------------------------------------------------------------------<BR>Che
Seabourne <BR>Institute for Materials Research<BR>SPEME<BR>University of
Leeds<BR></BODY></HTML>