Dear Florence,
I would try different values of 'mixing_beta' in the namelist
'electrons'; typically in such transition metal systems I use values
0.1-0.3.
Greetings from Sunny Zurich,
apsi
PS I often use values 1e-8 or similar in metallic systems. Please notice
that the suitable value for 'degauss' depends also on the algorithm to
used: I use the value '0.0036749326', but with Fermi-Dirac broadening; a
similar value with Gaussian broadening is indeed quite different
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Physikalisch-Chemisches Institut der Universitaet Zuerich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Fri, 2 Nov 2012, Bramha Pandey wrote:
>
> On Fri, Nov 2, 2012 at 3:09 PM, florence liu <florenceliu86 at gmail.com>
> wrote:
> Dear Davide, Dear Bramha,
> ?
> thankyou for your answers.
> i am only?optimizing atomic positions of a?Pt surface with vdw-DF
> funtionals,.... so nothing too special, i guess.
> ?
> as you suggested, here is the complete input file:
> ?
> ?
> ?&control
> ??? prefix='Ptsurface47',
> ??? pseudo_dir= '(...)',
> ??? outdir = '(...)',
> ??? calculation='scf',
>
> As per your problem you want to optimize, so set 'relax' or 'vc-relax' in
> calculation field.
> ??? forc_conv_thr=0.000389,
> ??? tefield=.TRUE.,
> ??? dipfield=.TRUE.,
> ?/
> ?&system
> ??? ibrav=? 0,? nat=? 16, ntyp= 1,
> ??? ecutwfc = 47, occupations='smearing', smearing='gaussian',
> ??? degauss= 0.00367487
>
> it seems very low value to me. set it as a 0.02 or 0.01. and apply what i am
> already said before.
> ??? edir=3,
> ??? emaxpos=0.6,
> ??? eopreg=0.1,
> ??? input_dft='sla+pw+rpb+vdw1'
> ?/
> ?&electrons
> ?electron_maxstep=100,
> ?conv_thr=7.35D-8,
> ?scf_must_converge=.false.?
> ?/
> ?&ions
> ?/
> ?&cell
> ?/
> CELL_PARAMETERS (angstrom)
> 5.7210401300000000??? 0.0000000000000000??? 0.0000000000000000
> 2.8605200700000000??? 4.9545660900000000??? 0.0000000000000000
> 0.0000000000000000??? 0.0000000000000000?? 22.9590000000000000
> ATOMIC_SPECIES
> ?Pt? 196.966?? Pt.revPBE-n-kjpaw.UPF
> ATOMIC_POSITIONS (crystal)
> Pt? 0.0000000000000000? 0.0000000000000000? 0.3051881400000000 1 1 1
> Pt? 0.5000000000000000? 0.0000000000000000? 0.3051881400000000 1 1 1
> Pt? 0.0000000000000000? 0.5000000000000000? 0.3051881400000000 1 1 1
> Pt? 0.5000000000000000? 0.5000000000000000? 0.3051881400000000 1 1 1
> Pt? 0.3333333333333333? 0.3333333333333333? 0.2034587900000000 1 1 1
> Pt? 0.8333333333333333? 0.3333333333333333? 0.2034587900000000 1 1 1
> Pt? 0.3333333333333333? 0.8333333333333333? 0.2034587900000000 1 1 1
> Pt? 0.8333333333333333? 0.8333333333333333? 0.2034587900000000 1 1 1
> Pt? 0.1666666666666666? 0.1666666666666666? 0.1017293800000000 0 0 0
> Pt? 0.6666666666666666? 0.1666666666666666? 0.1017293800000000 0 0 0
> Pt? 0.1666666666666666? 0.6666666666666666? 0.1017293800000000 0 0 0
> Pt? 0.6666666666666666? 0.6666666666666666? 0.1017293800000000 0 0 0
> Pt? 0.0000000000000000? 0.0000000000000000? 0.0000000000000000 0 0 0
> Pt? 0.5000000000000000? 0.0000000000000000? 0.0000000000000000 0 0 0
> Pt? 0.0000000000000000? 0.5000000000000000? 0.0000000000000000 0 0 0
> Pt? 0.5000000000000000? 0.5000000000000000? 0.0000000000000000 0 0 0
>
> K_POINTS (automatic)
> 5 5 1 0 0 0
> ?
