[Pw_forum] Dispersion_correction parameter for Platinum
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Mon May 20 12:18:57 CEST 2013
Dear Martin
The 5.0.2 table has been updated...
REAL (DP) :: vdw_coeffs(2,maxZ)
! vdw C6 and radii for the first 86 atoms for the DFTD2 method
! data taken from the DFTD2 sections of the dftd3.f file found
! on S.Grimmes home page for the DFTD3 method
! http://toc.uni-muenster.de/DFTD3/index.html
DATA vdw_coeffs / &
4.857, 1.892,&
2.775, 1.912,&
55.853, 1.559,&
55.853, 2.661,&
108.584, 2.806,&
60.710, 2.744,&
42.670, 2.640,&
24.284, 2.536,&
26.018, 2.432,&
21.855, 2.349,&
198.087, 2.162,&
198.087, 2.578,&
374.319, 3.097,&
320.200, 3.243,&
271.980, 3.222,&
193.230, 3.180,&
175.885, 3.097,&
159.927, 3.014,&
374.666, 2.806,&
374.666, 2.785,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
374.666, 2.952,&
589.405, 3.118,&
593.221, 3.264,&
567.896, 3.326,&
438.498, 3.347,&
432.600, 3.305,&
416.642, 3.264,&
855.833, 3.076,&
855.833, 3.035,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
855.833, 3.097,&
1294.678, 3.160,&
1342.899, 3.409,&
1333.532, 3.555,&
1101.101, 3.575,&
1092.775, 3.575,&
1040.391, 3.555,&
10937.246, 3.405,&
7874.678, 3.330,&
6114.381, 3.251,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
4880.348, 3.313,&
3646.454, 3.378,&
2818.308, 3.349,&
2818.308, 3.349,&
2818.308, 3.349,&
2818.308, 3.349,&
2818.308, 3.349,&
2818.308, 3.349,&
2818.308, 3.349,&
1990.022, 3.322,&
1986.206, 3.752,&
2191.161, 3.673,&
2204.274, 3.586,&
1917.830, 3.789,&
1983.327, 3.762,&
1964.906, 3.636/
Yours
G.
On Monday 20 May 2013 11:33:54 Martin Andersson wrote:
> Hi,
>
> You need to add parameters to the mm_dispersion.f90 file (only has
> parameters up to element 56 I think) and recompile. They can be found in
> the dft-d2 section of the dftd3 code downloadable from stefan grimme's
> site.
>
> Beware though that dft-d dispersion treatment for metallic systems
> overestimates the magnitude of dispersion forces.
>
> Cheers,
> Martin Andersson
> University of Copenhagen
>
> On 20 maj 2013, at 10:58, Pallavi Bothra <pallavi.bothra43 at gmail.com> wrote:
> > Dear all,
> >
> > I want to study dispersion correction for Platium surface using espresso 5.0.2. My input file is as follows :
> > /
> >
> > &SYSTEM
> >
> > ibrav = 0,
> >
> > celldm(1) = 6.654
> >
> > nat = 41,
> >
> > ntyp = 4,
> >
> > ecutwfc = 40 ,
> > ecutrho = 400 ,
> >
> > occupations = 'smearing' ,
> >
> > degauss = 0.01 ,
> >
> > smearing = 'marzari-vanderbilt' ,
> >
> > nspin = 2 ,
> >
> > starting_magnetization(1) = 0.5 ,
> > starting_magnetization(2) = 0.5 ,
> >
> > london = .TRUE.
> >
> > /
> >
> > &ELECTRONS
> >
> > electron_maxstep = 1000 ,
> >
> > conv_thr = 1.0d-8
> > mixing_beta = 0.2 ,
> >
> > mixing_mode = 'local-TF',
> > mixing_ndim = 10 ,
> >
> > diagonalization = 'cg'
> >
> > /
> > &IONS
> >
> > upscale = 1000 ,
> >
> > /
> >
> > ATOMIC_SPECIES
> >
> > Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
> > Pt 195.084 Pt.pbe-nd-rrkjus.UPF
> > C 12.0107 C.pbe-rrkjus.UPF
> > H 1.00794 H.pbe-rrkjus.UPF
> >
> > ...............
> > ................
> >
> > But in output file while printing in C_6 value it is showing ********
> >
> > That means dispersion correction has not been taken into account.
> >
> > Can anyone please suggest me what should I do?
> >
> > Thanks a lot
> >
> > Regards
> > Pallavi Bothra
> > Graduate student
> > JNCASR, Bangalore
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
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