Commit 8d1defc0 authored by Stefan Rost's avatar Stefan Rost

changed position of gw=2 step in fleur.f90 - so that no fermi energy is calculated

parent a247d44a
......@@ -288,6 +288,17 @@ CONTAINS
! fermi level and occupancies
IF (noco%l_soc.AND.(.NOT.noco%l_noco)) DIMENSION%neigd = 2*DIMENSION%neigd
IF (input%gw.GT.0) THEN
IF (mpi%irank.EQ.0) THEN
CALL writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DIMENSION,&
results,eig_id,oneD,sphhar,stars,vacuum)
END IF
IF (input%gw.EQ.2) THEN
CALL juDFT_end("GW data written. Fleur ends.",mpi%irank)
END IF
END IF
!IF ((mpi%irank.EQ.0)) THEN
CALL timestart("determination of fermi energy")
......@@ -405,16 +416,6 @@ CONTAINS
CALL forcetheo%postprocess()
IF (input%gw.GT.0) THEN
IF (mpi%irank.EQ.0) THEN
CALL writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DIMENSION,&
results,eig_id,oneD,sphhar,stars,vacuum)
END IF
IF (input%gw.EQ.2) THEN
CALL juDFT_end("GW data written. Fleur ends.",mpi%irank)
END IF
END IF
CALL enpara%mix(mpi,atoms,vacuum,input,vTot%mt(:,0,:,:),vtot%vacz)
field2 = field
......
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