Dear Ben Liew,
Without looking at the structure itself, adding to the previous comment
about the algorithm for mixing, you have not really given any initial
magnetic moments even if you have 'nspin = 2': The
'starting_magnetization(1) = 0.0' does not give any preferential spin
ordering. Do you know something about this, is the system expected to be
ferromagnetic, antiferromagnetic, ...?
Tiny issues, I usually do the first calculation without the surface
dipole as it makes the convergence always a bit trickier; and your
'B ~= 2 * A', but you give the same number of k points in both directions.
(I usually tend to use smearing schemes where the occupations are
guaranteed to be in the physical range of [0:1], but this is just a
personal preference and should thus be ignored)
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
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, 5 Aug 2015, ben liew wrote:
Dear PWSCF users,
Hi, I am a new user of Pwscf. I am working on slab calculation for pyrolusite
MnO2 (110) surface with 3 atomic layers calculation and fixed bottom 2 layers
and only top atomic
layer is allowed to be relaxed. I have also include the dipole correction for
the calculation to counteract with the interaction between slabs. However, my
calculation doesn't
seems to be converged as the scf accuracy is not decreasing over each
iteration. Below is the estimated scf accuracy after hundreds of iterations, it
is not converging
estimated scf accuracy < 373.64728976 Ry
estimated scf accuracy < 106.52177156 Ry
estimated scf accuracy < 96.97567125 Ry
estimated scf accuracy < 207.03807187 Ry
estimated scf accuracy < 132.53045831 Ry
estimated scf accuracy < 77.19101827 Ry
estimated scf accuracy < 112.41885075 Ry
estimated scf accuracy < 93.27430429 Ry
estimated scf accuracy < 116.68049786 Ry
estimated scf accuracy < 587.09711027 Ry
estimated scf accuracy < 374.45312501 Ry
estimated scf accuracy < 106.89811469 Ry
estimated scf accuracy < 96.84898888 Ry
estimated scf accuracy < 207.83006869 Ry
estimated scf accuracy < 132.74588293 Ry
estimated scf accuracy < 77.09445200 Ry
estimated scf accuracy < 112.41688597 Ry
estimated scf accuracy < 93.57796273 Ry
estimated scf accuracy < 116.25663912 Ry
estimated scf accuracy < 587.39968959 Ry
estimated scf accuracy < 374.91438307 Ry
estimated scf accuracy < 106.71641516 Ry
estimated scf accuracy < 96.75392736 Ry
I have include my input file as followed. Can anyone tell me is that any
problem with my input file?
&control
calculation = 'relax'
tstress=.true.
tprnfor=.true.
pseudo_dir='/home/ben/Downloads/espresso-5.1.2/pseudo'
outdir='./vc3'
prefix='pyrolusite'
tefield=.true.
dipfield=.true.
/
&system
ibrav=8,
A=2.8563, B=6.2199, C=20.0
nat=18, ntyp=2,
starting_magnetization(1)=0.0
nspin=2
ecutwfc=37.0
ecutrho=250.0
occupations='smearing'
smearing='m-v'
degauss=0.01
edir=3
emaxpos=0.5
eopreg=0.1
eamp=0.001
/
&electrons
electron_maxstep=500
conv_thr=1.0d-6
mixing_beta=0.7
/
&ions
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
O 15.9994 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS (angstrom)
O 1.428129 3.109734 0.000000 0 0 0
O 1.428129 0.000241 0.652526 0 0 0
Mn 1.428129 3.109896 1.883398 0 0 0
O 0.000000 1.885646 1.883398 0 0 0
O 0.000000 4.334118 1.883398 0 0 0
Mn 0.000000 0.000062 1.883398 0 0 0
O 0.000000 5.014614 4.987475 0 0 0
O 0.000000 1.205401 4.987475 0 0 0
Mn 0.000000 3.109816 4.987475 0 0 0
Mn 1.428129 0.000027 4.987475 0 0 0
O 1.428129 3.109734 3.767387 0 0 0
O 1.428129 0.000241 3.114269 0 0 0
O 1.428129 3.109734 6.207560
O 1.428129 0.000241 6.860698
Mn 1.428129 3.109896 8.091569
O 0.000000 1.885646 8.091569
O 0.000000 4.334118 8.091569
Mn 0.000000 0.000062 8.091569
K_POINTS (automatic)
5 5 1 0 0 0
Your comments and suggestion is much appreciated.Thank you.
Best Regards,
Ben Liew
Ph.D Student
Fuel Cell Institute,
The National University of Malaysia,
43600 Bangi,
Selangor, Malaysia.
Contact no. : +6016 552 0878
Email : [email protected]
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
