From e38c9228a085abcb40a1c1349689be73472fb63a Mon Sep 17 00:00:00 2001 From: Daniel Wortmann Date: Tue, 29 Jan 2019 14:01:13 +0100 Subject: [PATCH] Bugfix in dimensioning of LAPW --- init/lapw_dim.F90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/init/lapw_dim.F90 b/init/lapw_dim.F90 index fd19bc84..81eee615 100644 --- a/init/lapw_dim.F90 +++ b/init/lapw_dim.F90 @@ -89,16 +89,16 @@ CONTAINS nv = 0 nv2 = 0 DO j1 = -mk1,mk1 - s(1) = bkpt(1) + j1 + (2*ispin - 3)/2.0*noco%qss(1) + s(1) = bkpt(1) + j1 + (2*ispin - 3)/2.0*qss(1) DO j2 = -mk2,mk2 - s(2) = bkpt(2) + j2 + (2*ispin - 3)/2.0*noco%qss(2) + s(2) = bkpt(2) + j2 + (2*ispin - 3)/2.0*qss(2) !---> nv2 for films s(3) = 0.0 !r2 = dotirp(s,s,cell%bbmat) r2 = dot_product(matmul(s,cell%bbmat),s) IF (r2.LE.rk2) nv2 = nv2 + 1 DO j3 = -mk3,mk3 - s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*noco%qss(3) + s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*qss(3) !r2 = dotirp(s,s,cell%bbmat) r2 = dot_product(matmul(s,cell%bbmat),s) IF (r2.LE.rk2) THEN @@ -113,7 +113,7 @@ CONTAINS s(1) = 0.0 s(2) = 0.0 DO j3 = -mk3,mk3 - s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*noco%qss(3) + s(3) = bkpt(3) + j3 + (2*ispin - 3)/2.0*qss(3) !r2 = dotirp(s,s,cell%bbmat) r2 = dot_product(matmul(s,cell%bbmat),s) -- GitLab