[QE-users] QE SCF Convergence Error

Jagapathi Babu bjbabu.mt at gmail.com
Tue Sep 28 04:08:13 CEST 2021


Hi, for Question 1: Try ny increasing k-mesh, let's say take k-mesh 3*3*3,
and add verbosity = "high" In &control , I think it will take more time to
converge.

I didn't understand the 2nd question, what is meant by parallelize?

If my suggestion is worked let me know.
Thank you.

On Tue, 28 Sep, 2021, 03:13 Pradip Si, <pradipsi1995 at gmail.com> wrote:

> Hi QE users,
> I am doing SCF calculation for several such structures,
>
> #######################################################################
> &CONTROL
>     !
>     calculation = 'scf'
>     prefix = 'absorbate '
>     pseudo_dir = '/SSSP'
>     tprnfor = .false.
>     outdir = '/outdir'
>     wfcdir = '/wfcdir'
>     forc_conv_thr = 0.01
>     !
> /
> &SYSTEM
>     !
>     ibrav = 0
>     nat = 79
>     ntyp = 6
>     occupations = 'smearing'
>     smearing = 'gaussian'
>     degauss = 0.1
>     input_dft = 'PBE'
>     ecutrho = 480.0
>     ecutwfc = 60.0
>     !
> /
> &ELECTRONS
>     !
>     conv_thr = 1e-06
>     electron_maxstep = 300
>     mixing_mode = 'local-TF'
>     mixing_beta = 0.7D0
>     !
> /
> &IONS
>     ion_dynamics = 'bfgs'
>     !
> /
> ATOMIC_SPECIES
> Ta   180.94788   Ta_pbe_v1.uspp.F.UPF
> Ni   58.6934   ni_pbe_v1.4.uspp.F.UPF
> As   74.921595   As.pbe-n-rrkjus_psl.0.2.UPF
> C   12.011   C.pbe-n-kjpaw_psl.1.0.0.UPF
> H   1.008   H.pbe-rrkjus_psl.1.0.0.UPF
> O   15.999   O.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS {angstrom}
> Ta   0.09049474   4.80018097   19.80710486   1   1   1
> Ta   3.28893882   6.23173258   19.61233997   1   1   1
> Ta   6.25312492   2.43882804   21.51810068   1   1   1
> Ta   3.12179134   1.17989105   21.64452302   1   1   1
> Ta   0.12283639   4.87330982   16.14550951   0   0   0
> Ta   3.29647367   6.17799604   16.14550951   0   0   0
> Ta   6.22443816   2.49422742   18.01354971   0   0   0
> Ta   3.05080088   1.18954120   18.01354971   0   0   0
> Ta   0.12283639   4.87330982   12.40942912   0   0   0
> Ta   3.29647367   6.17799604   12.40942912   0   0   0
> Ta   6.22443816   2.49422742   14.27746932   0   0   0
> Ta   3.05080088   1.18954120   14.27746932   0   0   0
> Ta   6.48216797   4.85147656   19.80524176   1   1   1
> Ta   9.61709423   6.12386601   19.64025742   1   1   1
> Ta   12.62608562   2.35998684   21.63190863   1   1   1
> Ta   9.38900772   1.14632396   21.68563926   1   1   1
> Ta   6.47011094   4.87330982   16.14550951   0   0   0
> Ta   9.64374822   6.17799604   16.14550951   0   0   0
> Ta   12.57171271   2.49422742   18.01354971   0   0   0
> Ta   9.39807543   1.18954120   18.01354971   0   0   0
> Ta   6.47011094   4.87330982   12.40942912   0   0   0
> Ta   9.64374822   6.17799604   12.40942912   0   0   0
> Ta   12.57171271   2.49422742   14.27746932   0   0   0
> Ta   9.39807543   1.18954120   14.27746932   0   0   0
> Ni   1.55003732   0.97171303   23.32476286   1   1   1
> Ni   4.17211345   3.15010386   19.88158998   0   0   0
> Ni   5.34879837   6.83387248   18.01354978   0   0   0
> Ni   2.02147987   4.82772709   21.27347999   1   1   1
> Ni   0.99847618   0.53366476   19.88158983   0   0   0
> Ni   4.17211345   3.15010386   16.14550959   0   0   0
> Ni   5.34879837   6.83387248   14.27746939   0   0   0
> Ni   2.17516110   4.21743338   18.01354963   0   0   0
> Ni   0.99847618   0.53366476   16.14550944   0   0   0
> Ni   4.17211345   3.15010386   12.40942920   0   0   0
> Ni   5.34879837   6.83387248   10.54138900   0   0   0
> Ni   2.17516110   4.21743338   14.27746924   0   0   0
> Ni   7.42045599   0.90015450   23.25010394   1   1   1
> Ni   10.51938800   3.15010386   19.88158998   0   0   0
> Ni   11.69607292   6.83387248   18.01354978   0   0   0
> Ni   8.34597786   4.65086795   21.40124830   1   1   1
> Ni   7.34575073   0.53366476   19.88158983   0   0   0
> Ni   10.51938800   3.15010386   16.14550959   0   0   0
> Ni   11.69607292   6.83387248   14.27746939   0   0   0
> Ni   8.52243565   4.21743338   18.01354963   0   0   0
> Ni   7.34575073   0.53366476   16.14550944   0   0   0
> Ni   10.51938800   3.15010386   12.40942920   0   0   0
> Ni   11.69607292   6.83387248   10.54138900   0   0   0
> Ni   8.52243565   4.21743338   14.27746924   0   0   0
> As   1.81600158   2.77160621   19.88158998   0   0   0
> As   4.98963886   0.91216241   19.88158983   0   0   0
> As   4.53127297   4.59593103   18.01354963   0   0   0
> As   1.35763569   6.45537483   18.01354978   0   0   0
> As   1.81600158   2.77160621   16.14550959   0   0   0
> As   4.98963886   0.91216241   16.14550944   0   0   0
> As   4.53127297   4.59593103   14.27746924   0   0   0
> As   1.35763569   6.45537483   14.27746939   0   0   0
> As   1.81600158   2.77160621   12.40942920   0   0   0
> As   4.98963886   0.91216241   12.40942905   0   0   0
> As   4.53127297   4.59593103   10.54138885   0   0   0
> As   1.35763569   6.45537483   10.54138900   0   0   0
> As   8.16327613   2.77160621   19.88158998   0   0   0
> As   11.33691341   0.91216241   19.88158983   0   0   0
> As   10.87854752   4.59593103   18.01354963   0   0   0
> As   7.70491024   6.45537483   18.01354978   0   0   0
> As   8.16327613   2.77160621   16.14550959   0   0   0
> As   11.33691341   0.91216241   16.14550944   0   0   0
> As   10.87854752   4.59593103   14.27746924   0   0   0
> As   7.70491024   6.45537483   14.27746939   0   0   0
> As   8.16327613   2.77160621   12.40942920   0   0   0
> As   11.33691341   0.91216241   12.40942905   0   0   0
> As   10.87854752   4.59593103   10.54138885   0   0   0
> As   7.70491024   6.45537483   10.54138900   0   0   0
> C   1.20335947   3.66050975   24.88485626   1   1   1
> C   0.74547127   2.45942804   24.11521660   1   1   1
> H   1.33752092   3.34282685   25.98818050   1   1   1
> H   0.43577340   4.48328566   24.86617645   1   1   1
> H   2.97803141   3.48092949   23.94509130   1   1   1
> H   0.05391464   1.83596567   24.77862492   1   1   1
> O   2.44990897   4.15762003   24.38419623   1   1   1
> K_POINTS gamma
> CELL_PARAMETERS (angstrom)
> 12.6945491   0.0   -0.0
> -0.0   7.36753724   -3.73608039
> 0.0   0.0   37.3608039
>
> ############################################################################
>
> *Quetion1:*: it does get converged within given steps or showing "too
> many bands are not converged". Which are best parameters I should change or
> vary to make it converged? Can I do it by automation?
>
> *Question2::* How can I parallelize in Quantum-ESPRESSO for K-points?
> Here k_points= gamma
>
>
> Best,
> Pradip Si
> Graduate Student
> University of North Texas
> http://www.materialab.org/
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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