From ef06a377d04b1e9fbbf07fe8be74e67532aaecc8 Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Thu, 13 Jul 2017 18:15:23 +0200 Subject: [PATCH] Fixed bug in LDA+multiple U + MPI mode --- init/initParallelProcesses.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/init/initParallelProcesses.F90 b/init/initParallelProcesses.F90 index 886e5c49..cce61449 100644 --- a/init/initParallelProcesses.F90 +++ b/init/initParallelProcesses.F90 @@ -104,7 +104,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,& ALLOCATE(atoms%nz(atoms%ntype),atoms%zatom(atoms%ntype)) !nz and zatom have the same content! ALLOCATE(atoms%jri(atoms%ntype),atoms%dx(atoms%ntype),atoms%rmt(atoms%ntype)) ALLOCATE(atoms%lmax(atoms%ntype),atoms%nlo(atoms%ntype),atoms%lnonsph(atoms%ntype)) - ALLOCATE(atoms%ncst(atoms%ntype),atoms%lda_u(atoms%ntype)) + ALLOCATE(atoms%ncst(atoms%ntype),atoms%lda_u(4*atoms%ntype)) ALLOCATE(atoms%nflip(atoms%ntype),atoms%bmu(atoms%ntype),atoms%neq(atoms%ntype)) ALLOCATE(atoms%l_geo(atoms%ntype),atoms%relax(3,atoms%ntype)) ALLOCATE(atoms%taual(3,atoms%nat),atoms%pos(3,atoms%nat)) -- GitLab