Commit 176e4185 authored by Daniel Wortmann's avatar Daniel Wortmann

Added two judft_warn: a) magMom>0 and explicit occupations are given b) the...

Added two judft_warn: a) magMom>0 and explicit occupations are given b) the charge generated by the starting density generator has a qfix
parent 655a38a5
......@@ -73,6 +73,9 @@
enddo
rn = rad(n)
bmu_l = atoms%bmu(ntyp)
IF (bmu_l>0.001.AND.atoms%numStatesProvided(ntyp).NE.0) CALL &
judft_warn("You specified both: inital moment and occupation numbers.", &
hint="The inital moment will be ignored, set magMom=0.0",calledby="atom2.f90")
CALL setcor(ntyp,input%jspins,atoms,input,bmu_l, nst,kappa,nprnc,occ)
!
......
......@@ -239,6 +239,9 @@
& sphhar,input,cell,oneD,&
& qpw,rhtxy,rho,rht,.FALSE.,.true.,&
& fix)
z=SUM(atoms%neq(:)*atoms%zatom(:))
IF (ABS(fix*z-z)>0.5) CALL judft_warn("Starting density not charge neutral",hint= &
"Your electronic configuration might be broken",calledby="stden.f90")
!
! Write superposed density onto density file
!
......
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