Hi, I am performing some simulations for Er2O3 and found that the best agreement with experimental data are found when I use UNFREEZEF card. With this card I find some coditions I cannot acchieve convergence, I atach the inp and output files. At the end of the output fila I find: Electronic configuration iph il N_el 0 0 1.601 0 1 1.494 0 2 10.380 Found bad counts. Occupation number in getorb is 1.000 Will repeat this iteration 0 3 0.656 1 0 0.371 1 1 6.451 1 2 1.822 1 3 9.026 2 0 1.985 2 1 5.571 2 2 0.000 2 3 0.000 Core-valence separation WARNING: fatal error in subroutine corval. Try to reduce ca1 in SCF card. If does not help, SEND bug report to AUTHORS CORVAL-1 I tried to change the ca en SCF card and no good results. Thanks in advance, euG
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Eugenio Otal