[QE-users] problems with DFT+U+V (No atom equivalent to r2 error)

Thu Jun 9 06:53:22 CEST 2022

Thank you very much for your quick answer and for your time. I read the
paper carefully.

Just as a comment, I tried the system: an atom of V on mgo, and I called
the oxygen below the V as O1, but it didn't work either with eps=5.d-6.
ATOMIC_SPECIES
V   50.9415   v_pbe_v1.4.uspp.F.UPF
O1 15.999   O.pbe-nl-kjpaw_psl.1.0.0.UPF
Mg 24.305   Mg.pbe-n-kjpaw_psl.0.3.0.UPF
O  15.999   O.pbe-nl-kjpaw_psl.1.0.0.UPF
$(cat positions)
K_POINTS automatic
1 1 1 0 0 0

HUBBARD (ortho-atomic)
V V-3d V-3d  1 1 1.2
V V-3d V-4s  1 1 0.5
V V-3d O1-2p 1 2 2
V V-4s V-4s  1 1 0.5

I applied your suggestion, I changed the eps  to "eps=5d-5" and it works
perfectly!..but... at the end of scf.out I get:

*.....*
convergence has been achieved in  19 iterations

     Writing all to output data dir ./tmp/MgO.save/
     Message from routine qexsd_init:hubbard_v:
     XML printout for hubbard_v with background channels is not implemented

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine qexsd_init_dft: (1):
     Internal error: second Hubbard channel is present but hubb_n2 or
hubb_l2 or U2 is not present
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

thank you very much

all the best,

Corina.

IBS Center for Quantum Nanoscience
Seoul, South Korea

On Wed, Jun 8, 2022 at 8:54 PM Iurii TIMROV via users <
users at lists.quantum-espresso.org> wrote:

> Dear Corina,
>
>
> Please do not forget to indicate your affiliation.
>
>
> You are trying to model a V-O dimer, right? Note that DFT+U+V was designed
> for periodic solids. Also note that a *virtual *3x3x3 supercell is
> created in DFT+U+V to find the indices of neighboring atoms to assign the
> inter-site Hubbard V interaction (please see the discussion on page 11 in
> this paper: arXiv:2203.15684 <https://arxiv.org/abs/2203.15684>).
>
>
> In order to solve your problem just change the value of the parameter
> "eps" to e.g. 5.d-5 in PW/src/intersite_V.f90 and then recompile the
> code. Note that the default value "eps = 5.d-6" works in the majority of
> cases (at least for periodic solids).
>
>
> HTH
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Senior Research Scientist
> Theory and Simulation of Materials (THEOS)
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Corina Urdaniz <urdaniz.corina at qns.science>
> *Sent:* Wednesday, June 8, 2022 5:24:24 AM
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] problems with DFT+U+V (No atom equivalent to r2
> error)
>
> Dear All, i'm new in QE, i running  DFT+U+V in simple system (see input
> below),  and i obtain this error message:
>
> I diff > 0, diff=    1.00000000000000      at1=            1 at2=
>    1
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine symonpair (1):
>      No atom equivalent to r2
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  I'm running too in the new development version and I obtain the same
> error.
>
> &control
> calculation = "scf"
> prefix = "xxx"
> pseudo_dir = "xxxxxx"
> outdir = "./tmp"
> restart_mode = "from_scratch"
> nstep = 500
> /
> &system
>   ibrav=6,
>   A=12.375
>    C= 29
>    nat=2,
>    ntyp=2,
>    ecutwfc =70,
>    ecutrho= 600,
> occupations='smearing',
> smearing='mv'
> degauss=0.005
> starting_magnetization(1)=0.7
> starting_magnetization(2)=-0.07
> vdw_corr = 'grimme-d3'
> nspin=2
> lda_plus_u = .true.
> lda_plus_u_kind = 2
> U_projection_type = 'ortho-atomic',
> Hubbard_V(1,1,1)=1
> Hubbard_V(1,2,2)=2
> /
> &electrons
> electron_maxstep = 500,
> conv_thr = 1.0D-8,
> mixing_beta = 0.3,
> /
> &IONS
> /
> ATOMIC_SPECIES
> V   50.9415   v_pbe_v1.4.uspp.F.UPF
> O  15.999   O.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS (angstrom)
> V            5.1550456485        5.1550098098       14.1845777826
> O            5.1549976674        5.1549967180       12.0833856727
> K_POINTS automatic
> 1 1 1 0 0 0
>
> *for the new development i try with this card:*
> HUBBARD (ortho-atomic)
> V V-3d V-3d    1 1 1.2
> V V-3d V-4s    1 1 0.5
> V V-3d O-2p   1 2  2
> V V-4s V-4s    1 1  0.5
>
>
> *the problem was  solved when i changed the coordinates  to something
> like:*
>
> ATOMIC_POSITIONS (angstrom)
> V 0.0 0.0 0.0
> O 0.0 0.0 2.0
>
>
> but I get the same error as above if I use the positions from relax.out
>
> Is it a bug, or is it just the question of some parameter tweaking?
>
>
> TIA!
>
> all the best,
>
> Corina.
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