# [CP2K-user] [CP2K:16741] New user

Matthew Ayoola ayoolaimisi at gmail.com
Sat Mar 19 13:51:53 UTC 2022

```Hi Thomas,

Thank you so much for coming through and writing the code for me. Please, I
have been trying to look for an interface to run this fortran 90 code but I
have not seen any. And I am having a big issue converting the f90 to
python3. Do you know any website to run f90 online? Or could you convert
this f90 code to python3 since that is what I am learning to use? Though I
am currently working on this conversion, I will send it here if I am able
to get it done, I just want to be sure if you can also help with that while
I am still on it.

Best regards,
Matthew

PROGRAM si

INTEGER, PARAMETER :: dp = SELECTED_REAL_KIND(14,200),&
natom = 8
REAL(dp) :: a,b,c
INTEGER  :: i,j,k,na,nb,nc

CHARACTER(LEN=2), DIMENSION(natom) :: label =&
(/"Si","Si","Si","Si","Si","Si","Si","Si"/)
REAL(KIND=dp), DIMENSION(natom,3) :: unit_cell

a = 5.431_dp
b = a
c = a

unit_cell(1,:) = (/0.000000,0.000000,0.000000/)
unit_cell(2,:) = (/0.000000,0.500000,0.500000/)
unit_cell(3,:) = (/0.500000,0.000000,0.500000/)
unit_cell(4,:) = (/0.500000,0.500000,0.000000/)
unit_cell(5,:) = (/0.250000,0.250000,0.250000/)
unit_cell(6,:) = (/0.750000,0.750000,0.250000/)
unit_cell(7,:) = (/0.750000,0.250000,0.750000/)
unit_cell(8,:) = (/0.250000,0.750000,0.750000/)

WRITE (11,"(I5,/,3(I2,A),F8.4,A)") natom*na*nb*nc,&
na," x",nb," x",nc," silicon diamond structure,&
a =",REAL(na,dp)*a," Angstrom"

DO i=0,na-1
DO j=0,nb-1
DO k=0,nc-1
DO iatom=1,natom
WRITE (10,"(A2,2X,3F12.6)") label(iatom),&
(unit_cell(iatom,:) + REAL((/i,j,k/),dp))/REAL((/na,nb,nc/),dp)
WRITE (11,"(A2,2X,3F12.6)") label(iatom),&
(unit_cell(iatom,:) + REAL((/i,j,k/),dp))*(/a,b,c/)
END DO
END DO
END DO
END DO

END PROGRAM si

On Saturday, March 19, 2022 at 5:43:32 AM UTC-4 tkuehne wrote:

> Dear Matthew,
>
> using the following small program you can generate arbitrary
> replications of the unit cell of Si in the diamond structure. I.e.
> entering 2 2 2 should do the job …
>
> Best,
> Thomas
>

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