[Wien] Ce does not converge
delamora
delamora at unam.mx
Wed Jan 29 17:26:05 CET 2020
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
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