• Gregor Michalicek's avatar
    Revert changes in NiO_ldauXML test and bugfix in io/r_inpXML.F90 · 68ac0196
    Gregor Michalicek authored
    The fixed bug was the ignoring of the ldaU XML element if the version number
    of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that
    no linear mixing was used for the density matrix.
    Please note that there are still slight differences between the results
    obtained with this version and the last release version. I changed the
    reference value for the total energy from -3191.9717 to -3191.9707.
r_inpXML.F90 84.1 KB