Dear developers,
I observed (silent) crashes of wien2wannier for a large system
(a supercell with an adatom on a surface). Looks like it is due to
a hardcoded and unchecked assumption there there are at most 1000 bands.
I attach a patch proposal that uses an allocatable array.
Best regards,
Jindrich Kolorenc
--- modules_rc.F.orig 2016-12-06 10:52:25.000000000 +0100
+++ modules_rc.F 2020-04-02 18:30:44.290826810 +0200
@@ -872,7 +872,7 @@
integer :: i, j, n, NB, NE, num
- real(r8) :: E(1000)
+ real(r8), dimension(:), allocatable :: E
character(10) BNAME
@@ -893,6 +893,8 @@
if (abs(GZ(I,kkk)) > maxz) maxz=abs(GZ(I,kkk))
enddo
+ allocate( E(NE) )
+
do J=1,NE
read(unit_vector) num, E(num)
if (num >= NEmin .and. num <= NEmax) then
@@ -906,6 +908,8 @@
NB=NUM-NEMIN+1
write(unit_eig,"(2I12,F22.16)")NB,kkk, Ryd_eV*(E(NUM)-efermi)
enddo
+
+ deallocate( E )
end do kpoint
998 write(unit_out,*)'vector read in',kkk
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