[QE-users] Projected density of states calculations on the top of SCF calculations with spin-orbit coupling

[Mladenovic Marko]

Hello everybody,


I am trying to perform projected density of states calculations (projwfc.x) on the top of SCF calculations with spin-orbit coupling. However, I get the following error:


Calling projwave_nc ....

forrtl: severe (174): SIGSEGV, segmentation fault occurred


I have seen that the same question was posed several times on the mailing list but no clear solution was provided. Does anyone have an idea how this can be solved? Does it have to do with the QE version, number of nodes...? Inputs that I use for PDOS and SCF calculations are enclosed.


Thanks!

Marko Mladenovic, PhD
Postdoctoral researcher
École polytechnique fédérale de Lausanne
SB - ISIC - LCBC
web: https://people.epfl.ch/marko.mladenovic
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