[QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card

[Manu Hegde]

looks like you are applying U twice for Mn atom. what's the difference
between Mn1 and Mn2 site?. different symmetry?. you may have to think
about it.

Manu

On Fri, Feb 21, 2020 at 2:45 PM Hooman Yaghoobnejad Asl <hynr8 at mst.edu>
wrote:

> Dear all,
> The following must be an easy fix. I just started to use hp.x for LiMnO2
> (hypothetical structure), which is a magnetic (AFM) insulator. I followed
> the example02 of the HP code (NiO U parameter) and it worked as expected. I
> do the same sequence for the above structure (i.e., magnetic metal,
> magnetic insulator, linear response), but at the last step, hp.x stops with
> the following error:
> "     WARNING! All Hubbard atoms must be listed first in the
> ATOMIC_POSITIONS card of PWscf
>      Stopping..."
> Any hint to show me what I'm doing wrong is highly appreciated.
> I'm using QE 6.4.1
> Input for the second step (magnetic insulator) is pasted below:
>
>  &SYSTEM
>     ibrav = 0
>     celldm(1) = 10.52955401,
>     nat   = 16
>     ntyp  = 4
>     nbnd  = 72
>                      ecutwfc = 50 ,
>                      ecutrho = 400 ,
>                  occupations = 'fixed' ,
>                  nspin = 2 ,
> tot_magnetization = 0.00
>     lda_plus_u = .true.,
>     lda_plus_u_kind = 0,
>     U_projection_type = 'ortho-atomic',
>     Hubbard_U(2) = 1.d-8
>     Hubbard_U(3) = 1.d-8
>  /
>  &ELECTRONS
>     electron_maxstep = 500,
>     conv_thr =  1.d-15
>     mixing_beta = 0.7 ,
>     startingpot = 'file'
>     startingwfc = 'file'
>  /
> ATOMIC_SPECIES
>     O       15.99     O.pbe-n-kjpaw_psl.0.1.upf
>     Mn1     54.93805  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
>     Mn2     54.93805  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
>     Li       6.94100  Li.pbe-s-kjpaw_psl.0.2.1.upf
> ATOMIC_POSITIONS {crystal}
> O        0.138178100   0.392913471   0.233700489
> O        0.361767139   0.106848852   0.766122199
> Mn1      0.000000000   0.000000000   0.000000000
> Li       0.250095079   0.250498471   0.500248603
> O        0.138177233   0.892913211   0.233699914
> O        0.361766394   0.606847636   0.766121721
> Mn2     -0.000000000   0.500000000  -0.000000000
> Li       0.250092166   0.750492217   0.500245834
> O        0.638233606   0.393152364   0.233878279
> O        0.861822767   0.107087789   0.766300086
> Mn2      0.500000000   0.000000000   0.000000000
> Li       0.749907834   0.249508783   0.499754166
> O        0.638233861   0.893152148   0.233877801
> O        0.861822900   0.607086529   0.766299511
> Mn1      0.500000000   0.500000000   0.000000000
> Li       0.749905921   0.749501529   0.499751397
> CELL_PARAMETERS (alat)
>    0.994008748   0.006054947   0.149445159
>   -0.494775805   0.989385379  -0.097973510
>    0.114248343  -0.030106079   0.902638553
> K_POINTS automatic
> 4 4 5   0 0 0
>
> --
>
> *Hooman Yaghoobnejad *
>
> *PhD, Department of Chemistry *
>
> *Missouri University of Science and Technology *
>
> *Rolla, MO 65409 *
> *USA*
>
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