Hi Thomas,<div><br></div><div>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. </div><div><br></div><div>I will be expecting your reply.</div><div><br></div><div>Best regards,</div><div>Matthew</div><div><br></div><div><br></div><div>PROGRAM si<br><br>  INTEGER, PARAMETER :: dp = SELECTED_REAL_KIND(14,200),&<br>                        natom = 8<br>  REAL(dp) :: a,b,c<br>  INTEGER  :: i,j,k,na,nb,nc<br><br>  CHARACTER(LEN=2), DIMENSION(natom) :: label =&<br>    (/"Si","Si","Si","Si","Si","Si","Si","Si"/)<br>  REAL(KIND=dp), DIMENSION(natom,3) :: unit_cell<br><br>  a = 5.431_dp<br>  b = a<br>  c = a<br><br>  unit_cell(1,:) = (/0.000000,0.000000,0.000000/)<br>  unit_cell(2,:) = (/0.000000,0.500000,0.500000/)<br>  unit_cell(3,:) = (/0.500000,0.000000,0.500000/)<br>  unit_cell(4,:) = (/0.500000,0.500000,0.000000/)<br>  unit_cell(5,:) = (/0.250000,0.250000,0.250000/)<br>  unit_cell(6,:) = (/0.750000,0.750000,0.250000/)<br>  unit_cell(7,:) = (/0.750000,0.250000,0.750000/)<br>  unit_cell(8,:) = (/0.250000,0.750000,0.750000/)<br><br>  READ (*,*) na,nb,nc<br><br>  WRITE (11,"(I5,/,3(I2,A),F8.4,A)") natom*na*nb*nc,&<br>    na," x",nb," x",nc," silicon diamond structure,&<br>    a =",REAL(na,dp)*a," Angstrom"<br><br>  DO i=0,na-1<br>    DO j=0,nb-1<br>      DO k=0,nc-1<br>        DO iatom=1,natom<br>          WRITE (10,"(A2,2X,3F12.6)") label(iatom),&<br>            (unit_cell(iatom,:) + REAL((/i,j,k/),dp))/REAL((/na,nb,nc/),dp)<br>          WRITE (11,"(A2,2X,3F12.6)") label(iatom),&<br>            (unit_cell(iatom,:) + REAL((/i,j,k/),dp))*(/a,b,c/)<br>        END DO<br>      END DO<br>    END DO<br>  END DO<br><br>END PROGRAM si<br></div><div><br></div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, March 19, 2022 at 5:43:32 AM UTC-4 tkuehne wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Matthew, <div><br></div><div>using the following small program you can generate arbitrary </div><div>replications of the unit cell of Si in the diamond structure. I.e. </div><div>entering 2 2 2 should do the job … </div><div><br></div><div>Best, </div><div>Thomas</div><div></div></div></blockquote></div>

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