[QE-users] Need some comments on my U+V values obtained using self-consistently

[Dr. K. C. Bhamu]

Hii Niharika,
I did not do vc-relax in between all steps except.
I performed only relaxed calculations in each step without updating the
ionic positions for the next step.

Here is my script, I used for the automation:

DIR1=dir1
DIR2=dir2
DIR3=dir3
srun /home/kcbhamu/soft/qe67_kg/bin/pw.x   < FO.scf.in > FO.scf.out
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x   < FO.hp.in > FO.hp.out


mkdir $DIR1
mv *Hubbard_parameters.dat $DIR1
mv parameters.out $DIR1
cp $DIR1/parameters.out parameters.in
mv *out $DIR1
rm -rf temp/

sed -i 's/Hubbard_V/!Hubbard_V/g' FO.scf.in
sed -i 's/!Hubbard_parameters/Hubbard_parameters/g' FO.scf.in

srun /home/kcbhamu/soft/qe67_kg/bin/pw.x   < FO.scf.in > FO.scf.out
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x   < FO.hp.in > FO.hp.out

mkdir $DIR2
mv *Hubbard_parameters.dat $DIR2
mv parameters.out $DIR2
cp $DIR2/parameters.out parameters.in
mv *out $DIR2
rm -rf temp/

srun /home/kcbhamu/soft/qe67_kg/bin/pw.x   < FO.scf.in > FO.scf.out
srun /home/kcbhamu/soft/qe67_kg/bin/hp.x   < FO.hp.in > FO.hp.out

mkdir $DIR3
cp *Hubbard_parameters.dat $DIR3
cp parameters.out $DIR3
cp $DIR3/parameters.out parameters.in
cp *out $DIR3
rm -rf temp/

Regards
Bhamu


On Wed, Nov 24, 2021 at 2:23 PM Niharika Joshi via users <
users at lists.quantum-espresso.org> wrote:

> Dear Bhamu sir,
> I have never done convergence for U+V.
> However I have done convergence of U and I did it in the similar fashion
> as you have described.
> Only one check...when you said that you did a fresh calculation with
> Hubbard_parameters='file' ,
> you meant you again performed vc-relax and then an scf, right?
>
> Best regards,
> Niharika
>
> ------------------------------
> *From: *kcbhamu85 at gmail.com
> *To: *users at lists.quantum-espresso.org
> *Sent: *Wednesday, November 24, 2021 1:02:31 PM
> *Subject: *[QE-users] Need some comments on my U+V values obtained
> using        self-consistently
>
> Dear Dr.  Lurii,
> I could manage the HP code to obtain U+V value for my system.
> Could you please comment on my approach and value obtained as mentioned
> below?
>
>
> 1. vc-relax with PBE (with all converged parameters of the input file,
> like ecut, k-points...).
> 2.(i): Using optimized geometry of step-1
>
> calculation = 'relax' ;  nspin=2
>   starting_magnetization(1) =   0.8;   starting_magnetization(2) =   -0.8
> ;   starting_magnetization(3) =   0.0
>   lda_plus_u = .true., ;   lda_plus_u_kind = 2, ;   U_projection_type =
> 'ortho-atomic',
>   Hubbard_V(1,1,1) = 1.d-8;   Hubbard_V(2,2,1) = 1.d-8 ;
> Hubbard_V(3,3,1) = 1.d-8
> !   Hubbard_parameters = 'file'
>
> *head pwscf.Hubbard_parameters.dat*
> site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
>          1        1    Fe1     1      1         Fe1        4.6800
>          2        1    Fe1     1      1         Fe1        4.6800
>          3        1    Fe1     1      1         Fe1        4.6800
>          4        1    Fe1     1      1         Fe1        4.6795
>
> *grep '1        1' parameters.out*
> dir1/parameters.out:     1        1       4.6800
>
> 2.(ii) In a fresh directory with parameters.in of previous step.
> kept all the parameters as such except
>  !  Hubbard_V(1,1,1) = 1.d-8;   !   Hubbard_V(2,2,1) = 1.d-8 ;   !
> Hubbard_V(3,3,1) = 1.d-8
> Hubbard_parameters = 'file'
>
> *head pwscf.Hubbard_parameters.dat*
> site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
>          1        1    Fe1     1      1         Fe1        5.0513
>          2        1    Fe1     1      1         Fe1        5.0513
>          3        1    Fe1     1      1         Fe1        5.0513
>          4        1    Fe1     1      1         Fe1        5.0514
> *grep '1        1' parameters.out*
> parameters.out:     1        1       5.0513
>
> 2.(iii) In a fresh directory with parameters.in of previous step.
> kept all the parameters as such except
>  !   Hubbard_V(1,1,1) = 1.d-8;   !   Hubbard_V(2,2,1) = 1.d-8 ;   !
>  Hubbard_V(3,3,1) = 1.d-8
> Hubbard_parameters = 'file'
> *head pwscf.Hubbard_parameters.dat*
> site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
>          1        1    Fe1     1      1         Fe1        5.0651
>          2        1    Fe1     1      1         Fe1        5.0651
>          3        1    Fe1     1      1         Fe1        5.0651
>          4        1    Fe1     1      1         Fe1        5.0651
>
> *grep '1        1' parameters.out*
> parameters.out:     1        1       5.0651
>
>
>
>    1. Do you think, I have followed a correct approach to get
>    the converged U+V value?
>    2. Do you think, the value I obtained for U+V is a converged value?
>
>
> I am looking forward to hearing from you.
>
> Regards
> Bhamu
>
>
>
>
>
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