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>