You did not read or understand the e-mail of Peter What you give is for sure not the case.inst file created by instgen_lapw.
Does the error appear with the case.inst file created by instgen_lapw ? If you change the inst file by hand you should know what you are doing otherwise lstart just crashes. Just to repeat Peter: Note that the occupation in inst is not the final configuration after the self consisten cycles !!!! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "mostefa djermouni [djermouni_mostefa at yahoo.fr] Gesendet: Donnerstag, 13. September 2012 20:44 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Divalent Configuration Error Dear Wien2k Users, I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my wine2k is compiled with ifort 11.1.080 which the MKL are included. My problem is : When I change in .inst the electronic configuration of Eu and make it Divalent, I found an error like this: LSTART ENDS 0.044u 0.012s 0:01.99 2.5% 0+0k 0+336io 0pf+0w ERROR !!! nstop,iter,tets,test 312 4 9.999999939225290E-009 You have to change your atomic configuration in EuO.inst This is my .inst file, is the configuration true ? If no, Please guide me. Eu Xe 3 4, 3,3.0 N 4, 3,0.0 N 4,-4,4.0 N 4,-4,0.0 N 6,-1,1.0 N 6,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N **** **** END of input (instgen_lapw) What shall I do to fix this problem ? Thanks in advance ------------------------------------------------------- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 -------------------------------------------------------
