Commit 98c84f3e authored by Gregor Michalicek's avatar Gregor Michalicek

Added DOS related checks from inped to r_inpXML

parent c104ae6b
......@@ -1765,6 +1765,41 @@ SUBROUTINE r_inpXML(&
IF (noco%l_mperp) CALL juDFT_error("LDA+U and l_mperp not implemented",calledby ="r_inpXML")
END IF
! Check DOS related stuff (from inped)
IF ((banddos%ndir.LT.0).AND..NOT.banddos%dos) THEN
CALL juDFT_error('STOP banddos: the inbuild dos-program <0'//&
' can only be used if dos = true',calledby ="r_inpXML")
END IF
IF ((banddos%ndir.LT.0).AND.banddos%dos) THEN
IF (banddos%e1_dos-banddos%e2_dos.LT.1e-3) THEN
CALL juDFT_error("STOP banddos: no valid energy window for "//&
"internal dos-program",calledby ="r_inpXML")
END IF
IF (banddos%sig_dos.LT.0) THEN
CALL juDFT_error("STOP DOS: no valid broadening (sig_dos) for "//&
"internal dos-PROGRAM",calledby ="r_inpXML")
END IF
END IF
IF (banddos%vacdos) THEN
IF (.NOT.banddos%dos) THEN
CALL juDFT_error("STOP DOS: only set vacdos = .true. if dos = .true.",calledby ="r_inpXML")
END IF
IF (.NOT.vacuum%starcoeff.AND.(vacuum%nstars.NE.1))THEN
CALL juDFT_error("STOP banddos: if stars = f set vacuum=1",calledby ="r_inpXML")
END IF
IF (vacuum%layers.LT.1) THEN
CALL juDFT_error("STOP DOS: specify layers if vacdos = true",calledby ="r_inpXML")
END IF
DO i=1,vacuum%layers
IF (vacuum%izlay(i,1).LT.1) THEN
CALL juDFT_error("STOP DOS: all layers must be at z>0",calledby ="r_inpXML")
END IF
END DO
END IF
! Calculate missing kpts parameters
WRITE(*,*) 'Post processing of input: k-points'
......
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