[Wien] Wien installation and TELNES module

[Gerhard Fecher]

Dd you use (n=0, l=1) or is that a typo ?




-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von David Holec
Gesendet: Sa 20.10.2007 09:50
An: 'A Mailing list for WIEN2k users'
Betreff: Re: [Wien] Wien installation and TELNES module
 
Hi Che,
 
This sounds to me like some problem in your actual installation. Do you have
(correctly) installed gnuplot?
 
David

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Che Seabourne
Sent: Thursday, October 18, 2007 1:53 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Wien installation and TELNES module


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.  

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. 

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. 

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). 

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. 

Is there an obvious mistake I am making? Any assistance would be greatly
appreciated.

Thanks, Che Seabourne 

-- 
-------------------------------------------------------------------
Che Seabourne 
Institute for Materials Research
SPEME
University of Leeds


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