[Wien] Treating 4f states as core

[Ali Baghizhadeh]

Dear Prof. Blaha
I did run simulation accordingly. The MMTOT increases as SCF cycles increases. After 100 cycles I could not get convergence criteria (runsp_lapw -p -ec 0.0001 -cc 0.001).  I will try to run it again, after 40 cycles I may switch to LDA+U on Fe  and Yb with following lines in case.inorb:
  1 1 3                          iatom nlorb, lorb    (Yb1)
  2 1 3                          iatom nlorb, lorb    (Yb2)
  7 1 2                          iatom nlorb, lorb    (Fe1)
  18 1 2                          iatom nlorb, lorb   (Fe2)

Thank you very much.
Ali

Result of 100 cycles SCF:
[cid:f59a08ed-e7c3-44e5-8880-c6dfea2afde9]

MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.25927  Yb dn
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.48645   Yb up
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    0.00746
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.00736
:MMI005: MAGNETIC MOMENT IN SPHERE   5    =    0.00758
:MMI006: MAGNETIC MOMENT IN SPHERE   6    =    0.00127
:MMI007: MAGNETIC MOMENT IN SPHERE   7    =    3.79220   Fe up
:MMI008: MAGNETIC MOMENT IN SPHERE   8    =   -0.01135
:MMI009: MAGNETIC MOMENT IN SPHERE   9    =    0.10220
:MMI010: MAGNETIC MOMENT IN SPHERE  10    =   -0.07024
:MMI011: MAGNETIC MOMENT IN SPHERE  11    =    0.15729
:MMI012: MAGNETIC MOMENT IN SPHERE  12    =   -0.20039
:MMI013: MAGNETIC MOMENT IN SPHERE  13    =    0.31173
:MMI014: MAGNETIC MOMENT IN SPHERE  14    =   -0.18168
:MMI015: MAGNETIC MOMENT IN SPHERE  15    =   -0.19616
:MMI016: MAGNETIC MOMENT IN SPHERE  16    =    0.32032
:MMI017: MAGNETIC MOMENT IN SPHERE  17    =    0.30970
:MMI018: MAGNETIC MOMENT IN SPHERE  18    =   -3.41998  Fe dn

case.inst file:
Yb
Xe 4
4, 3,3.0  N
4, 3,3.0  N
4,-4,3.0  N
4,-4,4.0  N
5, 2,0.0  N
5, 2,1.0  N
6,-1,1.0  N
6,-1,1.0  N
Yb
Xe 4
4, 3,3.0  N
4, 3,3.0  N
4,-4,4.0  N
4,-4,3.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Tuesday, April 7, 2020 11:21 PM
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Treating 4f states as core

Your Yb are ferromagnetic, not AFM, therefore MMTOT=2

Most likely you started the GGA+U with some wrong configuration and the
corresponding dmat drives it FM.

Make a new directory, copy struct and inst file (make sure, all atoms
are non-magnetic except Yb and Fe, both with the proper AFM order.

runsp    (no -orb)

check magnetic structure, if correct

runsp -orb


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