[QE-users] QE SCF Convergence Error
Pradip Si
pradipsi1995 at gmail.com
Mon Sep 27 23:42:14 CEST 2021
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/
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