Metallic slabs are sometimes difficult to converge. I tried with mixing_mod='local-TF' (works better for slabs), a smaller mixing_beta (0.1), a larger degauss (0.05) and a denser k-point grid (8 8 1) that should yield smoother results, and it converges, at least for the reduced cutoff (30/300) I tried.
Paolo Try On Wed, 2014-11-05 at 15:41 +0000, Elliot Menkah wrote: > Hello Everyone, > I'm running a geometry optimization calculation(relax) of an 11-layer > Nickel slab and I used the deafult nstep (nstep=50) and electron_maxstep > (100). > > My system did not converge with the parameters and configurations set as > it run through 100 iterations. > > Could there be something wrong with the configuration or would I have to > increase the electron_maxstep value?. > > Please find attached both input and out files in that regard. > > Thank you > > > Kind Regards, > > Elliot > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
&CONTROL
title = 'MatStu-ni-001-1x1-11L-Arlxd.in' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = './' ,
prefix = 'ni-100-1x1-11L-allrlxd',
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 11,
ntyp = 1,
ecutwfc = 30,
ecutrho = 300,
occupations='smearing',
smearing='mp',
degauss=0.05,
nbnd=60,
nspin=2,
starting_magnetization(1)=0.2,
/
&ELECTRONS
conv_thr = 1.0D-6,
mixing_mode = 'local-TF'
mixing_beta = 0.1,
electron_maxstep = 50,
/
&IONS
/
ATOMIC_SPECIES
Ni1 58.6934 Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Ni1 0.00000 -0.00000 -0.00000
Ni1 0.00000 -0.00000 0.11895
Ni1 0.00000 -0.00000 0.23789
Ni1 0.00000 -0.00000 0.35684
Ni1 0.00000 -0.00000 0.47579
Ni1 0.00000 0.00000 0.59473
Ni1 0.50000 0.50000 0.05947
Ni1 0.50000 0.50000 0.17842
Ni1 0.50000 0.50000 0.29737
Ni1 0.50000 0.50000 0.41631
Ni1 0.50000 0.50000 0.53526
K_POINTS automatic
8 8 1 0 0 0
CELL_PARAMETERS angstrom
+2.4904000000 +0.0000000000 +0.0000000000
+0.0000000000 +2.4904000000 +0.0000000000
0.0000000000 0.0000000000 +29.6100000000
11layers-100-ni.out.gz
Description: GNU Zip compressed data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
