[Wien] Fail to calculate optical properties

shouxincui shouxincui shxincui at yahoo.com
Mon May 15 11:05:37 CEST 2006


Dear wien2k users,
  I calculate Fe2/Cr2 superlattices by using wien2k(system:Suse 10.0).When I calculate optical properties, firstly start initialize calculation,modify the file "case.in2_st",FERMI replace TOT,101.0  replace 0.00000 (TETRA) and start SCF calculation,but there is error to stop in the SCF 3,the file of uplapw1.error warning:"'SELECT'-no energy limits found for L=0
 'SELECT'-E-bottom 0.085  E-top  -200.00000"
 I had read the mannual carefully and the mailing-list,but I did not find the method to resove.please help me or some advice!thank you!
best regards,
  Shouxincui

		
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