Commit e1e66a44 authored by Gregor Michalicek's avatar Gregor Michalicek

Some more bugfixes to generate a correct inp.xml file for hybrid functionals

parent 9bef7dc8
......@@ -307,6 +307,7 @@
hybrid%select1(4,:) = 2
bands = max( nint(input%zelec)*10, 60 )
l_gamma = .false.
hybrid%l_hybrid = l_hyb
IF (l_hyb) THEN
input%ellow = input%ellow - 2.0
input%elup = input%elup + 10.0
......@@ -426,7 +427,7 @@
input%isec1 = 999
namex = 'hse '
input%frcor = .true. ; input%ctail = .false. ; atoms%l_geo = .false.
input%itmax = 15 ; input%maxiter = 25 ; input%imix = 17
input%itmax = 15 ; input%maxiter = 25!; input%imix = 17
IF (ANY(kpts%nkpt3(:).EQ.0)) kpts%nkpt3(:) = 4
div(:) = kpts%nkpt3(:)
kpts%specificationType = 2
......
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