[Pw_forum] Problem with ld1.x

[elchatz at auth.gr]

Dear Lorenzo Paulatto,

The point of putting the 3d state into the valence is so that I can  
perform electronic minimization with a core-hole.

I am using two starting configurations provided by pslibrary. One of  
them is actually the one you suggested.

------------------------------------------------------

  &input
    title='Mo',
    zed=42.,
    rel=1,
    config='[Ar] 3d10 4s2 4p6 4d5.0 5s1 5p0',
    iswitch=3,
    dft='PZ',
    nld=3
  /
  &inputp
    pseudotype=3,
    file_pseudopw='Mo.spn-rrkjus_psl.UPF',
    lloc=-1,  ! Specifies which l component is chosen as the local  
component of the pseudopotential
    rcloc=1.4, ! Matching radius for local pseudopotential
    which_augfun='PSQ',
    rmatch_augfun_nc=.true.,
    nlcc=.true.,
    new_core_ps=.true.,
    rcore=1.0,  ! Matching radius (a.u.) for the smoothing of the core charge.
    tm=.true.
  /
7
4S  1  0  2.00  0.00  0.95  1.30  0.0
5S  2  0  1.00  0.00  0.95  1.30  0.0
4P  2  1  6.00  0.00  0.95  1.70  0.0
5P  3  1  0.00  0.00  0.95  1.70  0.0
3D  3  2 10.00  0.00  0.95  1.30  0.0
4D  3  2  5.00  0.00  0.95  1.70  0.0
4D  3  2 -2.00  0.30  0.95  1.70  0.0
---------------------------------------------------






Quoting Lorenzo Paulatto <paulatz at gmail.com>:

> On 30/01/18 10:52, elchatz at auth.gr wrote:
>> So, I have tried different options and I can't seem to make a nodeless
>> PS for the 3d state:
>>
>> s(3D/3D) =  1.000000  <r> =   0.4155  <r2> =    0.2077  r(max) =   0.3206
>
> I do not understand your question, the 3d state is very deep in energy,
> already nodeless in the all-electron calculation, very localized. It is
> pointless to put it in valence, and difficult to make it *not* nodeless.
>
> Please attach your input file, if you want a more meaningful answer.
> Also, I repeat, you should try to start from an existing input
> configuration. You can find the input at the beginning of UPF files
> generated by ld1, like this one, with semi-core in valence:
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF
>
>
> --
> Lorenzo Paulatto - Paris
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109