[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200129/b138234e/attachment.html>


More information about the Wien mailing list