Dear all, I am simulating compounds with rare earths within a collinear calculation. I tried to suggest some occupations of the f orbitals for the Tb atom, using the starting_ns_eigenvalue(m,ispin,I). Unfortunately also with a small value of electronic mixing and big values of U, the imposed occupations was lost during the iterative cycle. So I used also mixing_fixed_ns > electron_maxstep. Also in this case after I obtain the total energy convergence the density matrix of the last iteration is different to the one imposed in the input_file. Can someone of you kindly explain me how the mixing_fixed_ns works ? Do it uses a sort of Lagrange multipliers to force the occupations or is more like a penalty function ? Finally, is it possible to work around the problem, converging to a determined occupation ?
Thanks in advance for every suggestion, Simone Marocchi S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 *0592055585*; Skype: jacobi84 URL: http://www.nano.cnr.it
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