[QE-users] Relax calculation of strontium hexaferrite using QE
ABDELHAMID AIT M\'HID
a.aitmhid at edu.umi.ac.ma
Thu Feb 4 15:55:42 CET 2021
Dear SUNIL,
convergence issues are often related to the BAD CHOICE of ecutcfc and/Or
K_POINTS. I suggest you increase ecutwfc it seems too small and for ecutrho
let it be around ecutwfc* 8~12 since you use ultrasoft pseudopotential.
Also, increase K-POINTS try 4*4*3. another remarque is that since ibrav=4,
a and c seems to be bad description of cell parameters try to use celldm(1)
(in bohr) and celldm(3) instead (read pw.x input description)
I hope this solves the problem
best wishes.
Abdelhamid
Le mar. 2 févr. 2021 à 10:55, Dr. SUNIL KUMAR <suniliitd14 at gmail.com> a
écrit :
> Dear Developers and users of QE.
> I am struggling to optimize the structure of strontium hexaferrite durin
> relax calculation of DFT using QE as given in the following script and
> attached snapshot. It is taking too much time and send some unexpected
> error as
>
> convergence NOT achieved after 100 iterations: stoppingv
> or
> convergence NOT achieved after 200 iterations: stopping
>
> Can anyone suggest me any modification in the following script.
> I will be too much grateful.
> Thanks
> With regards
> SUNIL
>
> &CONTROL
> calculation = "relax"
> prefix = "espresso"
> tprnfor = .TRUE.
> tstress = .TRUE.
> wf_collect = .TRUE.
> verbosity = 'high'
> disk_io = 'high'
> forc_conv_thr = 1.00000e-03
> nstep = 200
> pseudo_dir = "/home/pseudopot"
> outdir = "./outdir"
> wfcdir = "./wfcdir"
> /
>
> &SYSTEM
> a = 5.99774e+00
> c = 2.33482e+01
> degauss = 1.00000e-02
> ecutrho = 250
> ecutwfc = 25
> ibrav = 4
> nat = 64
> nspin = 2
> ntyp = 3
> occupations = "smearing"
> smearing = "gaussian"
> starting_magnetization(1) = 0.00000e+00
> starting_magnetization(2) = 0.2
> starting_magnetization(3) = 0.00000e+00
> lda_plus_u = .true.
> lda_plus_u_kind = 0
> Hubbard_U(2) = 4
> Hubbard_J(1,1) = 0
> Hubbard_J(2,2) = 1
>
> /
>
> &ELECTRONS
> conv_thr = 1.00000e-06
> electron_maxstep = 500
> mixing_beta = 4.00000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
>
> /
>
> &IONS
> ion_dynamics = "bfgs"
> /
>
> &CELL
> /
>
>
> K_POINTS {automatic}
> 3 3 1 0 0 0
>
> ATOMIC_SPECIES
> Sr 87.62000 Sr.pbe-nsp-van.UPF
> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
> O 15.99940 O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Sr -0.000000 3.462796 17.511161
> Sr 2.998869 1.731398 5.837054
> Fe 0.000000 0.000000 0.000000
> Fe 0.000000 0.000000 11.674107
> Fe 0.000000 0.000000 17.511161
> Fe 0.000000 0.000000 5.837054
> Fe 2.998869 1.731398 22.706489
> Fe -0.000000 3.462796 0.641726
> Fe -0.000000 3.462796 11.032382
> Fe 2.998869 1.731398 12.315833
> Fe 2.998869 1.731398 18.887702
> Fe -0.000000 3.462796 4.460513
> Fe -0.000000 3.462796 7.213594
> Fe 2.998869 1.731398 16.134621
> Fe 2.998869 3.447345 2.560692
> Fe 1.512816 0.873424 2.560692
> Fe 4.484923 0.873424 2.560692
> Fe 0.000000 1.746849 20.787523
> Fe 1.486054 4.320769 20.787523
> Fe -1.486054 4.320769 20.787523
> Fe 0.000000 1.746849 14.234800
> Fe 1.486054 4.320769 14.234800
> Fe -1.486054 4.320769 14.234800
> Fe 2.998869 3.447345 9.113415
> Fe 1.512816 0.873424 9.113415
> Fe 4.484923 0.873424 9.113415
> O 0.000000 0.000000 19.782055
> O 0.000000 0.000000 3.566160
> O 0.000000 0.000000 8.107948
> O 0.000000 0.000000 15.240267
> O 2.998869 1.731398 1.300869
> O -0.000000 3.462796 22.047346
> O -0.000000 3.462796 12.974977
> O 2.998869 1.731398 10.373238
> O 2.998869 3.294521 17.511161
> O 1.645165 0.949836 17.511161
> O 4.352574 0.949836 17.511161
> O 0.000000 1.899672 5.837054
> O 1.353705 4.244357 5.837054
> O -1.353705 4.244357 5.837054
> O 2.998869 3.580534 22.111857
> O 1.397470 0.806830 22.111857
> O 4.600268 0.806830 22.111857
> O 0.000000 1.613659 1.236358
> O 1.601399 4.387364 1.236358
> O -1.601399 4.387364 1.236358
> O 0.000000 1.613659 10.437749
> O 1.601399 4.387364 10.437749
> O -1.601399 4.387364 10.437749
> O 2.998869 3.580534 12.910466
> O 1.397470 0.806830 12.910466
> O 4.600268 0.806830 12.910466
> O 0.000000 5.134086 19.813669
> O -1.447380 2.627150 19.813669
> O 1.447380 2.627150 19.813669
> O 2.998869 0.060107 3.534546
> O 4.446249 2.567043 3.534546
> O 1.551489 2.567043 3.534546
> O 2.998869 0.060107 8.139561
> O 4.446249 2.567043 8.139561
> O 1.551489 2.567043 8.139561
> O 0.000000 5.134086 15.208654
> O -1.447380 2.627150 15.208654
> O 1.447380 2.627150 15.208654
>
>
> Dr. Sunil Kumar
> Ph.D (Chemical Engg. IIT Delhi)
> M.Tech (Chemical Engg. IIT Delhi)
> B.Tech (Chemical Engg. IET-CSJMU Kanpur)
> Scientist-C and Assistant Professor
> CSIR-National Metallurgical Laboratory Jamshedpur-831007
> http://www.nmlindia.org/
> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
>
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