Commit 68883baf authored by Gregor Michalicek's avatar Gregor Michalicek

Corrected missing calculation of position factors > 9

parent 7eb7c100
......@@ -855,26 +855,18 @@
END IF
DO ieq=1,atoms%neq(n)
na = na + 1
DO i = 2,9
scpos = 1.0
DO i = 2,100
rest = ABS(i*atoms%taual(1,na) - NINT(i*atoms%taual(1,na)) )&
& + ABS(i*atoms%taual(2,na) - NINT(i*atoms%taual(2,na)) )
IF (.not.input%film) THEN
rest = rest + ABS(i*atoms%taual(3,na) - NINT(i*atoms%taual(3,na)) )
END IF
IF (rest.LT.(i*0.000001)) EXIT
IF (rest.LT.(i*0.000001)) THEN
scpos = real(i)
EXIT
END IF
ENDDO
scpos = 1.0
IF (i.LT.10) scpos = real(i) ! common factor found (x,y)
! IF (.not.film) THEN ! now check z-coordinate
! DO i = 2,9
! rest = ABS(i*scpos*taual(3,na) -
! + NINT(i*scpos*taual(3,na)) )
! IF (rest.LT.(i*scpos*0.000001)) THEN
! scpos = i*scpos
! EXIT
! ENDIF
! ENDDO
! ENDIF
DO i = 1,2
atoms%taual(i,na) = atoms%taual(i,na)*scpos
ENDDO
......
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