Dear Naren,
In addition to the (much) too low cut-off energy you wrote that you
tried several parametres, but it is difficult to us to guess for what you
tried: Clearly now there is no spin polarisation, the mixing parametre is
probably much too large, the 'degauss' too small (personally I prefer the
Fermi-Dirac broadening), is the system ferromagnetic, why 'nosym =
.true.'...? Please try a systematic approach, starting from most
"physical" values for the parametres and then try to switch to something
simpler, trying to understand for what goes wrong.
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 Fri, 5 May 2017, Narendranath Ghosh wrote:
Dear all!
I am currently trying to optimize a Fe-111 surface.But I find very slow
convergence even after 229
iteration it didn't get converged.I have changed some parameters like smearing
, degauss
,nspin, K_POINTS but nothing happened.
Input
&CONTROL
calculation='relax',
outdir='/share_home/hpc/BONS_QE/Fe-111/OUTPUT',
prefix='Fe-111',
pseudo_dir='/share_home/hpc/BONS_QE/pseudo',
verbosity='low',
nstep=500,
/
&SYSTEM
ibrav=0,
celldm(1)=22.9819600668d0,
nat=81,
ntyp=1,
ecutwfc=30.0d0,
input_dft='PBE',
nosym = .true.,
occupations='smearing',
smearing='mv',
degauss=0.005000d0,
starting_magnetization(1)=0.5
/
&ELECTRONS
mixing_mode='local-TF',
mixing_beta=0.700d0,
electron_maxstep=500,
/
&IONS
/
ATOMIC_SPECIES
Fe 55.845000d0 Fe.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {alat}
Fe 0.166666360 0.096224929 1.432718760
Fe 0.499999991 0.096224958 1.432718812
Fe 0.833333491 0.096224719 1.432718553
....................................................................
K_POINTS {automatic}
3 3 1 0 0 0
CELL_PARAMETERS {alat}
1.000000000000d0 0.000000000000d0 0.000000000000d0
-0.500000000000d0 0.866025403784d0 0.000000000000d0
0.000000000000d0 0.000000000000d0 3.339792528637d0
...
Any comment to help me getting started is very much appreciated!
Best regards,
Naren
Dr. Narendra Nath Ghosh
Research Associate
University of Gour Banga
Department of Chemistry
Malda-732102
India
Phone: +919126667601
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