[Wien] Convergence problem with cLDA method

karima Physique physique.karima at gmail.com
Thu Nov 22 19:15:41 CET 2018


Dear Wien2k user;

Using cLDA method , I modified case.in2 according to the example in
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by
replacing
TETRA 0.000 by GAUSS 0.006 but after more than 500 cycle, calculation does
not converge (the convergence does not exceed 0.001)
I ask you a solution for this problem
Thank you in advance
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