Commit 82cb680f authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfix in LO part. Should hopefully fix issues #173 #169 #168. @rost please...

Bugfix in LO part. Should hopefully fix issues #173 #169 #168. @rost please verify and close issues.
parent 73771b87
......@@ -53,6 +53,7 @@ contains
IF (banddos%unfoldband) THEN
CALL unfold_band_kpts(banddos,p_cell,cell,p_kpts,kpts)
CALL julia(sym,p_cell,input,noco,banddos,p_kpts,.FALSE.,.TRUE.)
kpts=p_kpts
CALL find_supercell_kpts(banddos,p_cell,cell,p_kpts,kpts)
ELSE
CALL julia(sym,cell,input,noco,banddos,kpts,.FALSE.,.TRUE.)
......
......@@ -164,6 +164,7 @@ CONTAINS
lapw%bkpt(:) = kpts%bk(:,nk)
ENDIF
CALL lapw%alloc(cell,input,noco)
ALLOCATE(gvec(3,SIZE(lapw%gvec,2)))
......@@ -461,7 +462,7 @@ CONTAINS
COMPLEX cwork(-2*atoms%llod:2*atoms%llod+1,2*(2*atoms%llod+1),atoms%nlod ,2)
! ..
! .. Data statements ..
REAL, PARAMETER :: eps = 1.0E-30
REAL, PARAMETER :: eps = 1.0E-8
REAL, PARAMETER :: linindq = 1.0e-4
con1=fpi_const/SQRT(cell%omtil)
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment