Commit 5ad5886e authored by Gregor Michalicek's avatar Gregor Michalicek

Write out default alternative k point set for bandstructure calculations

parent 54851053
......@@ -163,6 +163,7 @@
kpts%numSpecialPoints = 0
input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0
input%l_wann = .FALSE.
input%numBandsKPoints = 240
!+odim
oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0
......
......@@ -280,6 +280,13 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,212) kpts%kPointDensity(1),kpts%kPointDensity(2),kpts%kPointDensity(3),kptGamma
END IF
IF(input%numBandsKPoints.GT.0) THEN
WRITE(fileNum,'(a)') ' <altKPointSet purpose="bands">'
WRITE(fileNum,217) input%numBandsKPoints
WRITE(fileNum,'(a)') ' </altKPointSet>'
217 FORMAT(' <kPointCount count="',i6,'" gamma="F"/>')
END IF
IF(juDFT_was_argument("-gw")) THEN
WRITE(fileNum,'(a)') ' <altKPointSet purpose="GW">'
WRITE(fileNum,'(a)') ' <kPointListFile filename="kpts_gw"/>'
......
......@@ -149,6 +149,7 @@
input%forcemix = 0
input%epsdisp = 0.00001
input%epsforce = 0.00001
input%numBandsKPoints = -1
kpts%ntet = 1
kpts%numSpecialPoints = 1
......
......@@ -369,6 +369,7 @@ MODULE m_types_setup
INTEGER :: gw
INTEGER :: gw_neigd
INTEGER :: qfix
INTEGER :: numBandsKPoints
REAL :: forcealpha !< mixing parameter for geometry optimzer
REAL :: epsdisp !< minimal displacement. If all displacements are < epsdisp stop
REAL :: epsforce !< minimal force. If all forces <epsforce stop
......
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