[QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card

[Hooman Yaghoobnejad Asl]

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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200221/8aff927c/attachment.html>