Dear pulkit rai,
1) Please remember to include your affiliation next time
2a) I think that the cut-off energy is (far) too low for the pseudo
potentials that you use, I would assume > 120 Ry to be necessary for
reasonable convergence, at least,
2b) Is there possibility for spin polarisation?
2c) Please try using tighter mixing; also, you might try a bit larger
value of 'degauss' (the default method for smearing is Gaussian
broadening, and the unit of 'degauss' is Ry).
Greetings from Montrouge,
apsi
PS You do not seem to start your endeavours with QE from the easiest
material... Good Luck! :)
PS^2 The 'cosAB'/'cosBC'/'cosAC' are not used with 'ibrav = 8' anyway, but
I guess that including them does not harm
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Wed, 6 Jan 2016, pulkit rai wrote:
Hello everyone,
I am trying to relax the structure of the compound HoMnO3.
The scf run converged in 27 iterations but the relax run does not converge
and keeps on oscillating in scf accuracy.
Why is this happening ? Is it because of the pseudopotentials ?
I am new to quantum espresso. Please give some suggestions.
I have attached my input file below.
Thank you.. !
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='HoMn_lda_scf',
pseudo_dir = '/home/HoMnCr/QEpseudo',
outdir='/lustre/01/HoMnO3/'
disk_io='low'
&system
ecutwfc= 80.00
ibrav=8, A= 5.616838, B= 7.458766, C= 5.242448, cosAB=0,cosBC=0,cosAC=0,
nat=20
ntyp=4,
occupations='smearing'
degauss=0.005
&electrons
electron_maxstep=200
conv_thr=1.0e-8
ATOMIC_SPECIES
O 15.99 O.pz-hgh.UPF
Mn 51.99 Mn.pz-sp-hgh.UPF
Ho 164.93 Ho.pz-sp-hgh.UPF
ATOMIC_POSITIONS (crystal)
O 0.30916 0.05393 -0.30577
O 0.19084 -0.05393 0.19423
O -0.30916 0.55393 0.30577
O 0.80916 0.44607 0.80577
O -0.30916 -0.05393 0.30577
O 0.80916 0.05393 0.80577
O 0.30916 0.44607 -0.30577
O 0.19084 0.55393 0.19423
O 0.46235 0.25000 0.10381
O 0.03765 0.75000 0.60381
O -0.46235 0.75000 -0.10381
O 0.96235 0.25000 0.39619
Mn 0.50000 0.00000 0.00000
Mn 0.50000 0.50000 0.00000
Mn 0.00000 0.00000 0.50000
Mn 0.00000 0.50000 0.50000
Ho 0.07091 0.25000 -0.01203
Ho 0.42909 0.75000 0.48797
Ho -0.07091 0.75000 0.12030
Ho 0.57091 0.25000 0.51203
K_POINTS automatic
8 6 8 1 1 1
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