[Pw_forum] atomic making a pp for chromium

[Giuseppe Mattioli]

Dear Ben
There is a nice USPP for Chromium in the QE online library. It is 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   ResearcherID: F-6308-2012
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