[QE-users] convergence issue in DFT_U+V calculation
Matteo Cococcioni
matteo.cococcioni at unipv.it
Wed Dec 1 09:47:06 CET 2021
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
>
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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>
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