From f406ccc73e56e1383e8ee5d560c5bbd30535c6cd Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Fri, 20 Jul 2018 10:30:55 +0200 Subject: [PATCH] Fix storage of wrong Fermi energy when performing qfix at the start of a calculation --- main/fleur.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/main/fleur.F90 b/main/fleur.F90 index 35c66e79..67f6fb24 100644 --- a/main/fleur.F90 +++ b/main/fleur.F90 @@ -150,7 +150,7 @@ CONTAINS CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false.,fix) CALL timestop("Qfix") CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,& - 0,-1.0,0.0,.FALSE.,inDen) + 0,-1.0,fermiEnergyTemp,.FALSE.,inDen) END IF ! Initialize and load inDen density (end) -- GitLab