[QE-users] Paramagnetism in Fe

[Kazume NISHIDATE]

Hi, Mash

You should put the option line of
   mixing_mode      = 'TF'
in the &ELECTRONS section.

It converged at 32 iterations on the NEC's LX parallel computer.

---------
$ grep estimated scf.out 
     estimated scf accuracy    <       1.06698039 Ry
     estimated scf accuracy    <       0.48792376 Ry
     estimated scf accuracy    <       0.51635397 Ry
     .......
     .......
     estimated scf accuracy    <       0.00000095 Ry
$ grep estimated scf.out |wc
     32     192    1696
---------

Btw, I noticed you are using previous version of the pseudo-potential,
Fe.pbe-spn-rrkjus_psl.0.2.1.UPF. The corresponding latest one may be
Fe.pbe-spn-rrkjus_psl.1.0.0.UPF.


best regards
kazume NISHIDATE
敬具　西館数芽

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com