Commit 190e47fe authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents d085d58b 789c3d76
...@@ -695,14 +695,25 @@ ...@@ -695,14 +695,25 @@
! of the input file, ! of the input file,
! we demand that the values given there are consistent with the kpts-file ! we demand that the values given there are consistent with the kpts-file
IF(namex=='hf ' .OR. namex=='pbe0' .OR. namex=='exx ' & IF(namex=='hf '.OR.namex=='pbe0'.OR.namex=='exx '.OR.namex=='hse '.OR.namex=='vhse'.OR.&
& .OR. namex=='hse ' .OR. namex=='vhse' .OR.& (banddos%dos.AND.(banddos%ndir == -3))) THEN
& ( banddos%dos .AND. banddos%ndir == -3 ) ) THEN READ (UNIT=5,FMT='(5x,i5,4x,i2,4x,i2,4x,i2)',END=98,ERR=98) idum,kpts%nkpt3(1),kpts%nkpt3(2),kpts%nkpt3(3)
READ (UNIT=5,FMT='(5x,i5,4x,i2,4x,i2,4x,i2)',&
& END=98,ERR=98) idum,kpts%nkpt3(1),kpts%nkpt3(2),kpts%nkpt3(3) IF(idum.EQ.0) THEN
WRITE(*,*) ''
WRITE(*,*) 'nkpt is set to 0.'
WRITE(*,*) 'For this fleur mode it has to be larger than 0!'
WRITE(*,*) ''
CALL juDFT_error("Invalid declaration of k-point set (1)",calledby="rw_inp")
END IF
IF( kpts%nkpt3(1)*kpts%nkpt3(2)*kpts%nkpt3(3) .ne. idum )& IF( kpts%nkpt3(1)*kpts%nkpt3(2)*kpts%nkpt3(3) .ne. idum ) THEN
& STOP 'rw_inp: error k-point set' WRITE(*,*) ''
WRITE(*,*) 'nx*ny*nz is not equal to nkpt.'
WRITE(*,*) 'For this fleur mode this is required!'
WRITE(*,*) ''
CALL juDFT_error("Invalid declaration of k-point set (2)",calledby="rw_inp")
END IF
END IF END IF
! for a exx calcuation a second mixed basis set is needed to ! for a exx calcuation a second mixed basis set is needed to
......
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