[Pw_forum] atomic making a pp for chromium

[Ben Palmer]

Hi Giuseppe,

I've tried the Cr.pbe-sp-van.UPF but my bulk modulus calculation is off 
by about 25-50%.  I've tried a calculation with no magnetisation set, 
nspin=1, and one with a starting magnetisation and nspin=2, but the 
results are quite similar.

                                                 lattice 
constant/bohr                    bulk modulus/GPa
Exp:                                         5.44        
                                          190
No starting magnetisation:   5.37 
                                                 257
With starting magnetism:    
5.37                                                  257

I might have made a mistake in my input file, but I was hoping for the 
results to be different.  Would I need to rethink my input or look for a 
new pp?

All the best,

Ben


> Dear Ben
>
> There is a nice USPP for Chromium in the QE online library. It is 
> Cr.pbe-sp-van.UPF 
> <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Cr.pbe-sp-van.UPF> 
> and has the 3s and 3p semicore states in valence. I've used it some 
> time ago, and it is as fine as an ultrasoft PP can be...
>
> HTH
>
> Giuseppe
>
> On Tuesday 04 June 2013 23:44:36 Ben Palmer wrote:
>
> > Hi everyone, I've been trying to make a PP for chromium using atomic.
>
> > I've made one so far, but when testing Delta E is quite far out. I was
>
> > hoping to include some of the core electrons, but I'm not sure how to do
>
> > it.
>
> >
>
> > This is my input script at the moment:
>
> >
>
> > &input
>
> > title='Cr'
>
> > zed=24.
>
> > iswitch=3,
>
> > nld=10
>
> > rlderiv=2.90,
>
> > eminld=-4.0,
>
> > emaxld=4.0,
>
> > deld=0.01,
>
> > rpwe=2.90,
>
> > rel=1,
>
> > lsmall=.true.,
>
> > dft='PBE',
>
> > verbosity='high',
>
> > file_charge='charge.out',
>
> > config='[Ar] 3d5 4s1 4p0',
>
> > /
>
> > &inputp
>
> > pseudotype=3,
>
> > file_pseudopw='Cr.pbe-sr-uspp-tm.UPF',
>
> > lloc=0,
>
> > nlcc=.true.,
>
> > new_core_ps=.true.,
>
> > tm=.true.,
>
> > rcore=2.0,
>
> > /
>
> > 3
>
> > 3D 3 2 5.00 0.00 1.5 1.5
>
> > 4P 2 1 0.00 0.00 2.5 2.5
>
> > 4S 1 0 1.00 0.00 2.5 2.5
>
> >
>
> > I also wasn't sure which shell to use for lloc, but varying it hasn't
>
> > made a noticable change to the Delta E on testing.
>
> >
>
> > Thank you,
>
> >
>
> > Ben Palmer Student @ University of Birmingham, UK
>
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