A "lanthanide" is NEVER simple.
The 4f states in GGA are all at EF and form a very narrow band. Thus
tiny changes in the potential move the 4f states relative to the broad
s,d states and huge internal charge transfer can occur.
RKmax=7 for a 4f element is MUCH too small. Use at least 8, better 9-10
Use TEMP(S) with 6 mRy (at the beginning). It damps oszillations.
Use a good k-mesh. 1000 k-points are by a factor of 10 too small.
I'm not sure if GGA+U is very good for Ce metal, at least not for the
low-volume fcc phase.
Am 29.01.2020 um 17:26 schrieb delamora:
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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