[Pw_forum] How to consider more valence electrons inPseudopotentials?

[Jiayu Dai]

Thank you, Lorenzo, now it can work as your suggestion. But there is another
question: I tested the PP considering the lattice constant of Al crystal. The
total energy became lower when the lattice constant in input file is larger. We
know the energy shuold increase when the lattice constant is greater than some
value, but it did not happen in my case. I tried to increase the rcut to 20.0, but
it seems to be the same. So, what's the proplem here?

The input of PP is following:

 &input
    title='Al',
    zed=13.0,
    rel=1,
    config='[He] 2s2 2p6 3s2 3p1 3d-2'
    iswitch=3,
    dft='PBE',
 /
 &inputp
   lloc=2,
   pseudotype=2,
   nlcc = .true.
   tm = .true. ,
   file_pseudopw='Al.pbe-tm-nc.UPF',
   author='DJY',
 /
5
2S  1  0  2.00  0.00  2.00  2.00 
2P  2  1  6.00  0.00  2.00  2.00 
3S  2  0  2.00  0.00  2.40  2.40
3P  3  1  1.00  0.00  2.70  2.70
3D  5  2 -2.00  0.25  2.30  2.30 



In your mail:
>From: "Lorenzo Paulatto" <paulatto at sissa.it>
>Reply-To: 
>To: "Jiayu Dai" <daijiayu at nudt.edu.cn>, "PWSCF Forum" <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] How to consider more valence electrons in
Pseudopotentials?
>Date:Wed, 07 Oct 2009 14:19:21 +0200
>
>In data 07 ottobre 2009 alle ore 13:47:35, Jiayu Dai<daijiayu at nudt.edu.cn> ha
scritt> [He] 2s2 sp6 3s2 3p1 3d-2
>> 5
>> 2S 1 0  2.00 0.00 1.60 1.6> 2P 2 1  6.00 0.00 1.60 1.6> 3S 3 0  2.00 0.00 2.40
2.4> 3P 4 1  1.00 0.05 2.60 2.6> 3D 5 2 -2.00 0.25 2.30 2.3>
> > And the errors tell me ps-label wrong.
> It is not very clear to me what's your problem, please remember to ALWAYS  
>attach the full output of the calculation. Anyway, you are requesting the  
>2S pseudo-wavefunction to have zero node and the 3S one to have 2 nodes,which is
at least awkward. The situation is even worst for the 3P, as for  
>no apparent reason you have set their principal quantum number to 4.
> Finally, you have put electrons in the 3P norm-conserving orbital and also 
specified a positive energy for it, that will make it unbound. It is
notnecessarily wrong, but I would not do it before having explored any other  
>possibility.
> Change the input as following and it may wor5
> 2S 1 0  2.00 0.00 1.60 1.60
>2P 2 1  6.00 0.00 1.60 1.60
>3S 2 0  2.00 0.00 2.40 2.40
>3P 3 1  1.00 0.00 2.60 2.60
>3D 5 2 -2.00 0.25 2.30 2.30
>
> 
> -- 
>Lorenzo PaulattoSISSA  &  DEMOCRITOS (Triestphone: +39 040 3787 511
>skype: paulawww:   http://people.sissa.it/~paulatto/
>      *** save italian brains ***  http://saveitalianbrains.wordpress.com
>