Commit bbec5ce4 authored by Gregor Michalicek's avatar Gregor Michalicek

Fix reading of alternative k point set

parent 2bd39869
...@@ -434,7 +434,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu ...@@ -434,7 +434,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
STOP 'Error: Optionality of valence electrons in input file not yet implemented!' STOP 'Error: Optionality of valence electrons in input file not yet implemented!'
END IF END IF
IF (l_AltKPointSet.EQV..FALSE.) THEN IF (.NOT.l_AltKPointSet) THEN
WRITE(kPointsPrefix,*) '/fleurInput/calculationSetup/bzIntegration' WRITE(kPointsPrefix,*) '/fleurInput/calculationSetup/bzIntegration'
END IF END IF
...@@ -544,6 +544,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu ...@@ -544,6 +544,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
kpts%bk = 0.0 kpts%bk = 0.0
kpts%wtkpt = 0.0 kpts%wtkpt = 0.0
kpts%l_gamma = .FALSE. kpts%l_gamma = .FALSE.
l_kpts = .TRUE.
kpts%specificationType = 3 kpts%specificationType = 3
kpts%posScale=1.0 kpts%posScale=1.0
CALL inpeig(atoms,cell,input,.FALSE.,kpts,kptsFilename=TRIM(ADJUSTL(valueString))) CALL inpeig(atoms,cell,input,.FALSE.,kpts,kptsFilename=TRIM(ADJUSTL(valueString)))
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment