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

Thu Jun 9 08:40:19 CEST 2022

Thank you very much ...works perfectly!!!

Corina.

IBS Center for Quantum Nanoscience
Seoul, South Korea

On Thu, Jun 9, 2022 at 2:22 PM Pietro Davide Delugas <pdelugas at sissa.it>
wrote:

> This last issue has been fixed in the current release candidate:
>
> https://gitlab.com/QEF/q-e/-/tree/qe-7.1-rc2
>
> Pietro
>
> Il 9 giu 2022 6:54 AM, Corina Urdaniz <urdaniz.corina at qns.science> ha
> scritto:
> 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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>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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