Dear Salvador,
Thanks for the reply.
I tried the Pseudopotentials you sent me and I got -0.47 which is still far
from the -0.33.
With respect to the part where you say "When you contrast pseudos, do make
sure lattice constants and band structures match all-elecron
(pseudopotential-free) values." I am wondering how?
I don't how to make sure the lattice constants match? Do you mean that the
lattice constant I use in Siesta match to a lattice constant from a .psf
file? if so, where do you see the lattice constant in the psf file?
For the band structures, I am guessing that you do a simulation with one
electron in Siesta, right?. how do you get the all electron band structure
plot?
Please find below the fdf code in case there is another issue.
Thanks so much,
Miguel
SystemName PtH
SystemLabel PtH
NumberOfAtoms 13
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 78 Pt
2 1 H
%endblock ChemicalSpeciesLabel
PAO.BasisSize DZP
PAO.BasisType split
PAO.EnergyShift 0.0001 Ry
XC.functional GGA
XC.authors RPBE
LatticeConstant 1.0000 Ang
%block LatticeVectors
5.685138521 0 0
2.84256926 4.923474383 0
0 0 41.1488
%endblock LatticeVectors
#41.1488
MeshCutoff 200 Ry #
#
MaxSCFIterations 300
DM.MixingWeight 0.1
DM.NumberPulay 10
DM.Tolerance 1.d-4
SolutionMethod diagon
OccupationFunction FD #Fermi
ElectronicTemperature 300 K pp # Temp. for Fermi smearing
DivideAndConquer true
# WriteDenchar true
# The HOMO is state 844
# States from 640 to 920
# %block WaveFuncKPoints
# 0.000 0.000 0.000 from 640 to 920
# %endblock WaveFuncKPoints
%block kgrid_Monkhorst_Pack
4 0 0 0.5
0 4 0 0.5
0 0 1 0.5
%endblock Kgrid_Monkhorst_Pack
MD.TypeOfRun CG
MD.MaxForceTol 0.01 eV/Ang
MD.NumCGsteps 500
#SaveElectrostaticPotential true
SaveHS true
DM.UseSaveDM true
ZM.UnitsLength Ang
%block Zmatrix
cartesian
1 0.00000 0.00000 4.64190 1 1 1
1 2.84257 0.00000 4.64190 1 1 1
1 1.42128 2.46174 4.64190 1 1 1
1 4.26385 2.46174 4.64190 1 1 1
1 1.42128 0.82058 2.32095 0 0 0
1 4.26385 0.82058 2.32095 0 0 0
1 2.84257 3.28232 2.32095 0 0 0
1 5.68514 3.28232 2.32095 0 0 0
1 2.84257 1.64116 0.00000 0 0 0
1 5.68514 1.64116 0.00000 0 0 0
1 4.26385 4.10290 0.00000 0 0 0
1 7.10642 4.10290 0.00000 0 0 0
2 2.84971775 1.36734714 6.77649 1 1 1
%endblock Zmatrix
2016-01-16 12:44 GMT-05:00 Salvador Barraza-Lopez <[email protected]>:
> Dear Miguel,
>
> Please have a look at Figures 1 and 6 --both dealing with bulk Pt-- on
> the following paper:
> http://www.sciencedirect.com/science/article/pii/S0927025614007940
>
>
> All pseudos discussed on that paper are available as a zip file free of
> charge at:
>
> http://www.sciencedirect.com/science/article/pii/S2352340914000353
>
>
> When you contrast pseudos, do make sure lattice constants and band
> structures match all-elecron (pseudopotential-free) values.
>
>
> Best regards,
>
> -Salvador
>
>
>
>
>
> ------------------------------
> *From:* [email protected] <[email protected]> on behalf of
> Miguel Ruphuy <[email protected]>
> *Sent:* Saturday, January 16, 2016 9:47 AM
> *To:* [email protected]
> *Subject:* [SIESTA-L] Problem with pseudopotential I think
>
> Hi,
> So, I am new at this. So, I am trying to reproduce the results of the
> following paper:
> doi: 10.1149/1.1856988 (J. K. Nørskova et al. ,Trends in the Exchange
> Current for Hydrogen Evolution)
> So, I got a decent result for Au. For the adsorption energy of hydrogen
> (at 0.25ML coverage) I got 0.20 whereas they got 0.21.
> Now, I tried again for Pt (at 0.25ML coverage) and I got -21.37. (It
> should be -0.33 according to the paper). So, I though it was the pseudo
> potential. I found two other pseudopotentials in internet and I got -0.47
> and -0.51 respectively. So, I was wondering how can I get a pseudopotential
> that works? In the paper they used ultra-soft pseudopotentials, but I think
> it doesn't work on Siesta right?
>
> Thanks,
> Miguel
>
