[Thermo_pw-forum] Atom not found while during computation

[TERSOO ATSUE]

Hello experts and users,
I am studying mechanical properties of some compounds. The materials are
modeled such that properties in between can be investigated (i.e. mixed
atoms). This is done with the help of virtual crystal approximation (VCA)
code in quantum Espresso package. When VCA is used to mix atoms in a
certain proportion, a virtual atom is created and the pseudopotential
labels this virtual atom as Xx. This configuration runs successfully on
quantum Espresso machines and many other softwares. However, thermo_pw code
could not recognize this virtual atom and the computation stops reporting
that, atom Xx not found.
I will be glad if there is a way forward to fix this problem so that work
can continue.
I attach my quantum Espresso input file and pseudopotential files to this
email for assistance.
Thank you.

Tersoo Atsue
PhD researcher, University of Ibadan, Nigeria.
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