From f50b35c4ddf3cfb9c5619d7a8d08847e93cd2667 Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Fri, 7 May 2021 12:56:33 +0200
Subject: [PATCH] Skip rhocore calculation if density of states is calculated
---
source/KKRnano/source/KKRnano.F90 | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/source/KKRnano/source/KKRnano.F90 b/source/KKRnano/source/KKRnano.F90
index e498678a0..4118a7ec2 100644
--- a/source/KKRnano/source/KKRnano.F90
+++ b/source/KKRnano/source/KKRnano.F90
@@ -268,7 +268,7 @@ program KKRnano
enddo ! ila
! Core relaxation - only mastergroup needs results
- if (mp%isInMasterGroup) then
+ if (mp%isInMasterGroup.and.params%npol /= 0) then
! Not threadsafe: intcor, intin, intout have a save statement
ebot = emesh%E1; if (any(params%npntsemi > 0)) ebot = emesh%EBOTSEMI
!!!$omp parallel do private(ila, atomdata)
--
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