[QE-users] xspectra simulation problem (Dr. SUNIL KUMAR)

[Dr. SUNIL KUMAR]

Dear

Marcelo Albuquerque


Thanks for your detailed reply and useful information regarding DFT
simulation.
I will go through it.
However, I have one more question. I am trying to learn dft simulation of
Cadmium Sulfide with Dangling bond. Can you share some example/tutorials
regarding Dangling bonds. It will be to much helpful for me.
Thank you
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



On Tue, Nov 10, 2020 at 7:03 PM Marcelo Albuquerque <marcelofilho at id.uff.br>
wrote:

> 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
>
> Sorry. I forgot to change the subject.
>
> 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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