[Wien] Ce does not converge

[Tran, Fabien]

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-bounces at zeus.theochem.tuwien.ac.at> on behalf of delamora <delamora at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200129/359ca93c/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ce.dmatup
Type: application/octet-stream
Size: 1740 bytes
Desc: Ce.dmatup
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200129/359ca93c/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ce.dmatdn
Type: application/octet-stream
Size: 1740 bytes
Desc: Ce.dmatdn
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200129/359ca93c/attachment-0001.obj>