[Pw_forum] Errors in PS-KS equation

[Giuseppe Mattioli]

Dear jia chen
Please look carefully at this file

YourQE/atomic_doc/pseudo-gen.pdf

HTH

Giuseppe


On Friday 11 May 2012 06:17:37 jia chen wrote:
> Sorry, there is a mistake in the input in last email. The last line should
> be
> 3D  3  2  2.00  0.00  1.30  1.30
> Without this mistake, I am still not able to make a pseudopotential without
> Errors in PS-KS equation.
> 
> On Fri, May 11, 2012 at 12:12 AM, jia chen <jiachen at princeton.edu> wrote:
> > Hello Everyone,
> > 
> > I am trying to make a norm-conserving pseudopotential of Ti with sp
> > semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I
> > played around cutoffs a lot, but failed to find a way out. Following is
> > my input file, any idea or comment will be appreciated.
> > 
> >  &input
> >  
> >    title='Ti',
> >    zed=22,
> >    rel=1,
> >    config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0',
> >    iswitch=3,
> >    dft='pbe'
> >  
> >  /
> >  &inputp
> >  
> >    pseudotype=2,
> >    file_pseudopw='Ti.pbe-nc-tm.UPF',
> >    author='TM',
> >    lloc=2,
> >    nlcc=.true.,
> >    tm=.true.
> >  
> >  /
> > 
> > 5
> > 3S  1  0  2.00  0.00  1.00  1.00
> > 3P  2  1  6.00  0.00  1.20  1.20
> > 4S  4  0  2.00  0.00  1.30  1.30
> > 4P  5  1  0.00  0.00  1.80  1.80
> > 3D  3  2  1.00  0.00  1.30  1.30
> > 
> > 
> > --
> > Jia Chen

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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