The problem may also be due that the calculation tries to escape from a local minimum (in the electronic configurations space) but cannot, or switches between two electronic configurations.
Maybe it can help to do a calculation with -orbc (the case.vorbup/dn files are kept fixed): 1) copy the attached dmat files in your directory (they were obtained from a converged NM calculation with RMT=2.2 bohr) 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup/dn 3) runsp_lapw -orbc ... 4) save_lapw ... 5) runsp_lapw -orb ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of delamora <delam...@unam.mx> Sent: Wednesday, January 29, 2020 5:26 PM To: A Mailing list for WIEN2k users Subject: [Wien] Ce does not converge Dear WIEN2k community; I tried to make a spin polarized calculation the Ce metal; FCC a=b=c=5.16A with a U=5eV and also an antiferromagnetic calculation a=b=c/sqrt(2), c=5.16A Ce up; 0,0,0 Ce dn; 1/2, 1/2, 1/2 and they did not converge with cc=0.001 for the ferromagnetic calculation I did 140 iterations with RxK=7 and #K=10,000 :ENERGY convergence: 0 0 .0000693950000000 :ENERGY convergence: 0 0 .0001091800000000 :ENERGY convergence: 0 0 .0002001000000000 :DIS : CHARGE DISTANCE ( 0.0377909 for atom 1 spin 1) 0.0820411 :DIS : CHARGE DISTANCE ( 0.0301614 for atom 1 spin 1) 0.0685493 :DIS : CHARGE DISTANCE ( 0.0278653 for atom 1 spin 1) 0.0641289 for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did 63 iterations I find confusing that a simple calculation for a lanthanide element does not converge. Pablo
Ce.dmatup
Description: Ce.dmatup
Ce.dmatdn
Description: Ce.dmatdn
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