Dear all, I've only started using Wien2k a few days ago, so this is clearly a beginner question.
I am running wien version 11.1 on a Dell Optiplex 755 running Fedora 12 (32bit), fortran compiler ifort 12.1.0 and math libraries MKL 10.3.7. I have also tried with the pre-compiled executables, and the results are the same. The purpose of my calculations is to simulate an EELS spectrum for the L23 edge of Cr. I am running the CIF file found here: http://rruff.geo.arizona.edu/AMS/download.php?id=15950.cif&down=text , with the default options except for the cr.iness file, where I've set the beginning of the L23 edge at 570eV. The program produces suspicious output in cr.outputelnes; here ... This is part of the content of the error file: ____________________ Output from subroutine AveragedEnergyXSpectrumbis: :WARNING definition of cross terms differs from TELNES2. relatype,eps 1 (0.000000000000000E+000,1.159534863891951E-002) Preparing table of 5184 Wigner 3j symbols. At each energy loss and impulse transfer, we calculate 72 radial integrals. :WARN : bad integral E= La= l= i= 1Typ= I= 0.17E-09err = 0.21E-11 or 1% q= 0.23E+00 :WARN : bad integral E= La= l= i= 1Typ= I= -0.13E-08err = 0.14E-10 or 1% q= 0.23E+00 .............. .............. ____________________ The spectrum comes out as a flat "0" line, which is a definite indication that something's very wrong. Any suggestions are welcome at this point. Thanks, Ovidiu -- Ovidiu CRETU Centre National de la Recherche Scientifique Institut de Physique et Chimie des Materiaux de Strasbourg Departement Surfaces et Interfaces 23 Rue du Loess, BP 43, 67034 STRASBOURG Cedex 2, France (+33) 3 88 10 71 04 [or (+33) 3 88 10 70 25] ovidiu.cretu at ipcms.u-strasbg.fr ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
