Commit 65fa9db2 authored by Daniel Wortmann's avatar Daniel Wortmann

Changed minimum number of states to 5 (neigd=max(5,old_neigd))

parent 86f6c752
...@@ -323,7 +323,7 @@ CONTAINS ...@@ -323,7 +323,7 @@ CONTAINS
ENDIF ENDIF
ENDIF ENDIF
IF (matsize<2) CALL judft_error("Wrong size of matrix",calledby="eigen",hint="Your basis might be too large or the parallelization fail or ??") IF (matsize<2) CALL judft_error("Wrong size of matrix",calledby="eigen",hint="Your basis might be too large or the parallelization fail or ??")
ne = MAX(5,DIMENSION%neigd) ne = DIMENSION%neigd
IF (l_hybrid.OR.hybrid%l_calhf) THEN IF (l_hybrid.OR.hybrid%l_calhf) THEN
eig_id_hf=eig_id eig_id_hf=eig_id
......
...@@ -164,9 +164,9 @@ ...@@ -164,9 +164,9 @@
ENDDO ENDDO
CALL ylmnorm_init(atoms%lmaxd) CALL ylmnorm_init(atoms%lmaxd)
! IF (mod(lmaxd,2).NE.0) lmaxd = lmaxd + 1 ! IF (mod(lmaxd,2).NE.0) lmaxd = lmaxd + 1
IF (2*dimension%neigd.LT.input%zelec) THEN IF (2*DIMENSION%neigd.LT.MAX(5,input%zelec)) THEN
WRITE(6,*) dimension%neigd,' states estimated in dimen7 ...' WRITE(6,*) dimension%neigd,' states estimated in dimen7 ...'
dimension%neigd = NINT(0.75*input%zelec) DIMENSION%neigd = MAX(5,NINT(0.75*input%zelec))
WRITE(6,*) 'changed dimension%neigd to ',dimension%neigd WRITE(6,*) 'changed dimension%neigd to ',dimension%neigd
ENDIF ENDIF
IF (noco%l_soc .and. (.not. noco%l_noco)) dimension%neigd=2*dimension%neigd IF (noco%l_soc .and. (.not. noco%l_noco)) dimension%neigd=2*dimension%neigd
......
...@@ -273,7 +273,7 @@ SUBROUTINE postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,& ...@@ -273,7 +273,7 @@ SUBROUTINE postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
! Generate missing general parameters ! Generate missing general parameters
minNeigd = NINT(0.75*input%zelec) + 1 minNeigd = MAX(5,NINT(0.75*input%zelec) + 1)
IF (noco%l_soc.and.(.not.noco%l_noco)) minNeigd = 2 * minNeigd IF (noco%l_soc.and.(.not.noco%l_noco)) minNeigd = 2 * minNeigd
IF (noco%l_soc.and.noco%l_ss) minNeigd=(3*minNeigd)/2 IF (noco%l_soc.and.noco%l_ss) minNeigd=(3*minNeigd)/2
IF (dimension%neigd.LT.minNeigd) THEN IF (dimension%neigd.LT.minNeigd) THEN
......
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