[QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card

[Hooman Yaghoobnejad Asl]

The two U terms applied to the two crystallographically distinct Mn atoms
(opposite spin arrangement). Still, I'm expecting to get similar values for
both as they are in chemically identical environments, similar to the NiO
reference.
Thanks,
Hooman

On Fri, Feb 21, 2020 at 2:29 PM Manu Hegde <mhegde at sfu.ca> wrote:

> 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*
>>
>

-- 

*Hooman Yaghoobnejad*

*PhD, Department of Chemistry*

*Missouri University of Science and Technology*

*Rolla, MO 65409*
*USA*
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