[Wien] LDA+U calculations at with U at selected atoms

[Peter Blaha]

As F.Tran already mentioned, make sure that also case.indm(c) has been 
changed.

However, this is in general NOT enough. Just think about the workflow of 
a scf calculation:

x lapw0
x orb -up/dn    this step requires the presence of case.dmatup/dn.If 
this file is present, it will be read and of course from your previous 
calculation it contains the dmat from Sm-f as first atom. You modified 
case.inorb, however, says: the first atom is a Co. --- crash

The proper way to continue a calculation with U for different atoms is:

i)   If you still have the eigenvectors available (case.vectorup/dn), 
then you should run    x lapwdm -up/dn   AFTER modification of 
case.indm(c) and only then   runsp -orb ...

ii) If these vectors are no longer available (eg. because you ran on 
scratch and they have been deleted by now):

rm case.dmatup, rm case.dmatdn
runsp -orb


Am 05.12.2019 um 11:16 schrieb Tran, Fabien:
> Hi,
> 
> 
> After modification of case.inorb (don't forget to modify also 
> case.indm(c)), it may be necessary to delete the vorb and dmat files:
> 
> rm case.vorb* case.dmat*
> 
> before restarting the calculation
> 
> 
> F. Tran
> 
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> david yang <dyang2103 at gmail.com>
> *Sent:* Thursday, December 5, 2019 10:39 AM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] LDA+U calculations at with U at selected atoms
> Dear Wien community,
> 
> I am performing LDA+U type calculation for SmCo5, and interested in look 
> in the role of Co in generating large magnetic anisotropy for this 
> materials.
> (i)  First i ran a LDA+U calculation with U of 5 eV on Sm, with the 
> following case.inorb file. Everything worked fine.
> 
> 1  1  0                         nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
> 1 1 3                          iatom nlorb, lorb
> 1                              nsic 0..AFM, 1..SIC, 2..HFM
> 0.367  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 
> (ii) then I included U of 3 eV at Co sites, in the following case.inorb 
> input file. Everything worked fine.
> 1  6  0                         nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
> 1 1 3                          iatom nlorb, lorb
> 2 1 2                          iatom nlorb, lorb
> 3 1 2                          iatom nlorb, lorb
> 4 1 2                          iatom nlorb, lorb
> 5 1 2                          iatom nlorb, lorb
> 6 1 2                          iatom nlorb, lorb
> 1                              nsic 0..AFM, 1..SIC, 2..HFM
> 0.367  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 
> (iii) At last I wanted to do a calculation with U just at Co site. I use 
> the following case.inorb  input file:
> 
> 1  5  0                         nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
> 2 1 2                          iatom nlorb, lorb
> 3 1 2                          iatom nlorb, lorb
> 4 1 2                          iatom nlorb, lorb
> 5 1 2                          iatom nlorb, lorb
> 6 1 2                          iatom nlorb, lorb
> 1                              nsic 0..AFM, 1..SIC, 2..HFM
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 0.220  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
> 
> This run HOWEVER gives an error in case.outputorbup/dn file
> 
> 
> 
>   Conflict in atom indexes: iatom           2 ne jatom           1
> 
> 
> 
> This will works if I put U = 0eV at Sm in step (2). But before 
> proceeding I wanted to clarify the following
> 
> (I) Is this expected behavior ?
> 
> (II) If I put a U of 0 eV at Sm, will that mimic a calculation with U 
> only at Co site?
> 
> 
> I can make this work by swapping the atom (putting the Co first) in the 
> structure files, but then I will have to restart the entire run.
> 
> Your suggestions and thoughts are much appreciated.
> 
> Thanks in advance.
> 
> 
> Regards,
> David Yang
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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