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 <[email protected]> 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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