[QE-users] convergence issue in DFT_U+V calculation

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Wed Dec 1 11:39:09 CET 2021


Thanks dear Dr. Timrov,
I will run a new job with tight convergence criteria in QE input file.
Here are my output files:
https://we.tl/t-wzfGtXEWiu

Regards
Bhamu

On Wed, Dec 1, 2021 at 3:29 PM Iurii TIMROV via users <
users at lists.quantum-espresso.org> wrote:

> Dear Bhamu,
>
>
> > conv_thr =   1.0000000000d-06
>
>
> In addition to Matteo's comments I would suggest to converge better the
> ground state. Indeed, something strange is happening at the 4th iteration -
> a detailed inspection of the output files is needed, but please check what
> Matteo wrote.
>
>
> HTH
>
>
> 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
> Matteo Cococcioni <matteo.cococcioni at unipv.it>
> *Sent:* Wednesday, December 1, 2021 9:47:06 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] convergence issue in DFT_U+V calculation
>
> the fourth iteration does not look too good to me as the U for Fe2 is
> suddenly going from 4.31 to 0.7.
> Fe3O4 is a difficult system of its own. are you sure that all the Fe1 are
> of the same kind (3+)? The system is for sure
> a mixed valence one but I don't remember how this matches its magnetic
> structure. Are you relaxing the structure in between?
> Maybe because of the structure changes hp is not recognizing the neighbors
> it had before for each Fe.
>
> Regards,
>
> Matteo
>
> Il giorno mer 1 dic 2021 alle ore 06:07 Dr. K. C. Bhamu <
> kcbhamu85 at gmail.com> ha scritto:
>
>> Dear Iurii,
>> This is from the calculation without nbnd in QE input file (QE input and
>> HP input are supplied at the end of this email).
>> I am trying to get a converged value of U+V. Up to four steps, all the
>> calculations seem to be fine (other than the converged value of U+V). But
>> in the 5th step, I see that my calculations are not converging.
>>
>> I am getting this message:
>>       atom #  5   q point #   3   iter # 180
>>       chi:   1 -83.8242814567   residue:  103.6191835332
>>       chi:   2 -83.8242814548   residue:  103.6191835384
>>       chi:   3 **************   residue:  381.0626501229
>>       chi:   4 **************   residue:  326.7198566114
>>       chi:   5 317.5473216386   residue:  329.6382092529
>>       chi:   6 **************   residue:  580.5784405595
>>       chi:   7   9.0496504843   residue:    1.9763844786
>>       chi:   8  -6.2884312048   residue:   21.8495062869
>>       chi:   9   9.0496505082   residue:    1.9763845088
>>       chi:  10  -6.2884312084   residue:   21.8495062832
>>       chi:  11  10.2338160751   residue:    7.3557134894
>>       chi:  12  -5.1687829951   residue:   22.9825921172
>>       chi:  13   6.7503553298   residue:    7.1360232476
>>       chi:  14  -3.9982889995   residue:   27.0388948104
>>       Average number of iter. to solve lin. system:   23.6
>>       Total CPU time : 63284.6 s
>> ###################
>>       atom #  5   q point #   3   iter # 274
>>       chi:   1 **************   residue:  **************
>>       chi:   2 **************   residue:  **************
>>       chi:   3 **************   residue:  **************
>>       chi:   4 **************   residue:  **************
>>       chi:   5 **************   residue:  **************
>>       chi:   6 **************   residue:  **************
>>       chi:   7 **************   residue:   78.8265104616
>>       chi:   8 190.5140692168   residue:  **************
>>       chi:   9 **************   residue:   78.8264974402
>>       chi:  10 190.5140679621   residue:  **************
>>       chi:  11 **************   residue:  **************
>>       chi:  12 544.1915326984   residue:  **************
>>       chi:  13 **************   residue:  **************
>>       chi:  14 **************   residue:  **************
>>
>> U+V value from four completed calculations is given below:
>>
>>
>> site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
>>   1        1    Fe1     1      1         Fe1        5.1791
>>   5        2    Fe2    -1      2         Fe2        5.0962
>>   7        3    O       0      3         O          7.1203
>>
>> site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
>>   1        1    Fe1     1      1         Fe1        5.6013
>>   5        2    Fe2    -1      2         Fe2        4.3164
>>   7        3    O       0      3         O          7.5401
>>
>> site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
>>   1        1    Fe1     1      1         Fe1        5.6013
>>   5        2    Fe2    -1      2         Fe2        4.3164
>>   7        3    O       0      3         O          7.5401
>>
>> site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
>>   1        1    Fe1     1      1         Fe1        4.4843
>>   5        2    Fe2    -1      2         Fe2        0.7259
>>   7        3    O       0      3         O          7.3480
>>
>>
>> I do not think changing "conv_thr_chi" will help here as the number is
>> still oscillating in integer values.
>>
>> What suggestions do you have for this situation?
>>
>>
>> HP input file:
>>
>>  &inputhp
>>    prefix = 'pwscf',
>> niter_max=300
>>    outdir = './temp/',
>>    nq1 = 2, nq2 = 2, nq3 = 2,
>>    conv_thr_chi = 1.0d-5,
>> find_atpert = 1
>> docc_thr=1.d-3
>> !disable_type_analysis=.true.,
>> /
>>
>> QE input file:
>> &CONTROL
>>   calculation = 'vc-relax'
>>   restart_mode='from_scratch',
>>   etot_conv_thr =   1.4000000000d-04
>>   forc_conv_thr =   1.0000000000d-04
>>   outdir = './temp/'
>>   prefix = 'pwscf'
>>   pseudo_dir = '~/PPs/jana_2/'
>>   tprnfor = .true.
>>   tstress = .true.
>>   verbosity = 'high'
>> /
>> &SYSTEM
>>   degauss =   0.022
>>   ecutrho =   320
>>   ecutwfc =   40
>>   occupations = 'smearing' ,    smearing = 'mp'
>>   ibrav = 0
>>   nat = 14
>>   nosym = .false.
>>   ntyp = 3
>> nspin=2
>>   starting_magnetization(1) =   0.8
>>   starting_magnetization(2) =   -0.8
>>   starting_magnetization(3) =   0.0
>>
>>   lda_plus_u = .true.,
>>   lda_plus_u_kind = 2,
>>   U_projection_type = 'ortho-atomic',
>>   !Hubbard_V(1,1,1) = 1.d-8
>>   !Hubbard_V(5,5,1) = 1.d-8
>>   !Hubbard_V(7,7,1) = 1.d-8
>> Hubbard_parameters = 'file'
>>
>>
>> /
>> &ELECTRONS
>>   conv_thr =   1.0000000000d-06
>>   electron_maxstep = 400
>>   mixing_beta =   1.5000000000d-01
>> /
>> &IONS
>>                 ion_dynamics = 'bfgs'
>>  /
>> &CELL
>> /
>>
>> ATOMIC_SPECIES
>> Fe1     55.845 Fe.pbe-nd-rrkjus.UPF
>> Fe2     55.845 Fe.pbe-nd-rrkjus.UPF
>> O      15.9994 O.pbe-rrkjus.UPF
>> ATOMIC_POSITIONS (crystal)
>> Fe1           0.0000000000       -0.0000000000       -0.0000000000
>> Fe1           0.5000000000        0.0000000000        0.0000000000
>> Fe1           0.9999999892        0.5000000216       -0.0000000000
>> Fe1           0.9999999965        0.9999999956        0.5000000115
>> Fe2           0.3749993721        0.3749993349        0.3750019210
>> Fe2           0.6250006225        0.6250006532        0.6249981020
>> O             0.2454868415        0.2454868399        0.2454949640
>> O             0.7545131845        0.7545131098        0.7545050345
>> O             0.7635313546        0.2454868399        0.2454949640
>> O             0.2364686713        0.7545131098        0.7545050345
>> O             0.2454868307        0.7635313746        0.2454949640
>> O             0.7545132523        0.2364686217        0.7545050345
>> O             0.2454908593        0.2454908222        0.7635274591
>> O             0.7545090629        0.7545091741        0.2364725394
>>
>> CELL_PARAMETERS (angstrom)
>>    5.944682649   0.000000000   0.000000000
>>    2.972341325   5.148246192   0.000000000
>>    2.972341325   1.716082064   4.853885701
>>
>> K_POINTS automatic
>> 7 7 7 0 0 0
>>
>>
>> Regards
>> Bhamu
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
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>
>
>
> --
> Matteo Cococcioni
> Department of Physics
> University of Pavia
> Via Bassi 6, I-27100 Pavia, Italy
> tel +39-0382-987485
> e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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