In the QHA package in the QE 5.0.3 there is a bug in calculating the q-points grid to the matdyn.x in the DOS calculation using tetra.x . The ratio c/a reading from the .fc file suppose to be 1/(c/a). To correct this bug you should change the line c2a=`echo "scale=8;$c2a1/2" | bc -l` in the [espresso directory]/QHA/Include/Tetrahedra To c2a=`echo "scale=8;1/$c2a1/2" | bc -l`
Uri Argaman Ben-Gurion University Israel -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140319/1e79071a/attachment.html