Commit 05cc6105 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer

corrected default determination of logarithmic increment for vacancy atoms (Z=0)

parent 514bb1a7
......@@ -391,7 +391,11 @@
jri11 = NINT(220*rmt1(n))
END IF
jri11 = NINT(jri11*0.5) * 2 + 1
dx11 = LOG(3200*atoms%nz(n)*rmt1(n))/(jri11-1)
IF (atoms%nz(n) > 0) THEN
dx11 = LOG(3200*atoms%nz(n)*rmt1(n))/(jri11-1)
ELSE
dx11 = LOG(3200*rmt1(n))/(jri11-1)
ENDIF
rkm = MAX(rkm, lmax11/rmt1(n))
WRITE (6,'(a3,i3,2i5,2f10.6)') noel(n),atoms%nz(n),lmax11,jri11,rmt1(n),dx11
dx1(n) = dx11
......
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