[QE-users] users Digest, Vol 160, Issue 8

[Marcelo Albuquerque]

Dear Dr. Kumar,

I think, with all respect, there are some errors in your input file. Have
you tried to you pslibrary-1.0.0 (or newer versions) by Andrea dal Corso (
https://dalcorso.github.io/pslibrary/)?

But, anyway, here are some tips you could do as well:
1. You should provide the atomic configuration in the proper order;
2. After the line with "use_paw_as_gipaw=.true." you have to provide the Cd
valence states according to item 1, the variable config.

Now, there are 2 thing your input file lacks:
3. After the item 2, you have to include the card &test; you do not need to
change anything if you do not wish. Then put the '/' sign;
4. And lastly, you have to provide the list of projectors (at least 2) so
the GIPAW method can construct the wavefunctions where this 3d electron
goes to.

However, I'm not sure if you can do a half-electron XANES simulation.
Please, let us know if it worked properly.

Below is a copy of the input file from pslibrary-1.0.0. I had it on my
laptop.
I hope it may help you.

 &input
   title='Cd',
   zed=48.,
   rel=1,
   config='[Kr] 5s2 5p0.5 4d9.5',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Cd.pbe-n-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.4,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.8,
   tm=.true.
 /
6
5S  1  0  2.00  0.00  1.60  2.30  0.0
5S  1  0  0.00  6.00  1.60  2.30  0.0
5P  2  1  0.50  0.00  1.60  2.30  0.0
5P  2  1  0.00  8.00  1.60  2.30  0.0
4D  3  2  9.50  0.00  0.75  1.80  0.0
4D  3  2  0.00  4.30  0.75  1.80  0.0


Best regards.

*       Marcelo Albuquerque*

*          Ph.D. Student*

*       Physics Institute*

*Universidade Federal Fluminense (UFF)*
*       Niterói/RJ - Brazil*



On Mon, Nov 9, 2020 at 8:00 AM Dr. SUNIL KUMAR wrote:

>
> Dear Expert and Users of QE DFT.
>
> I am facing a problem to carry out Xspectra simulation for CdS.
> I am trying to do a simulation to remove an electron from a 3d orbital as
> given in the following script but it is showing an error (Error in routine
> invmat (1):  error in DGETRF). Can anyone help me to get rid of this error?
>
> &input
>    title='Cd',
>    zed=48.,
>    rel=1,
>    config='1s2 2s2 2p6 3s2 3p6 3d9.5  4s2 4p6 4d10  5s2.0 5p0.5'
>    iswitch=3,
>    dft='PBE'
>  /
>  &inputp
>    lpaw=.true.,
>    pseudotype=3,
>    file_pseudopw='Cd.pbe-dn-kjpaw_psl.0.3.1.UPF',
>    author='ADC',
>    lloc=-1,
>    rcloc=1.9,
>    which_augfun='PSQ',
>    rmatch_augfun=1.6,
>    nlcc=.true.,
>    new_core_ps=.true.,
>    rcore=1.3,
>    tm=.true.
>    lgipaw_reconstruction=.true.
>    use_paw_as_gipaw=.true.
>  /
> 6
> 3D  3  2  9.50  0.00 1.6 1.6 0.0
> 3D  3  2  0.00  4.30 1.6 1.6 0.0
>
> 5S  1  0  2.00  0.00  2.00  2.10  0.0
> 5S  1  0  0.00  2.30  1.70  2.10  0.0
> 5P  2  1  0.50  0.00  2.10  2.30  0.0
> 5P  2  1  0.00  8.00  1.80  2.30  0.0
>
> Dr. Sunil Kumar
> Ph.D (Chemical Engg. IIT Delhi)
> M.Tech (Chemical Engg. IIT Delhi)
> B.Tech (Chemical Engg. IET-CSJMU Kanpur)
> Scientist-C and Assistant Professor
> CSIR-National Metallurgical Laboratory Jamshedpur-831007
> http://www.nmlindia.org/
> https://scholar.google.co.in/citations?user=OchYqugAAAAJ&hl=en&oi=sra
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