[Thermo_pw-forum] Point group orientation incorrect

[Elio Physics]

Dear all,

I am trying to perform elastic constant calculations on a hexagonal/trigonal system using thermo_pw. The code stops and complains:

C_s (m) is incompatible with the one face centered orthorhombic (C) Bravais lattice
     It is compatible with the
     monoclinic (c unique) Bravais lattice; ibrav=   12
     base centered monoclinic (c unique) Bravais lattice; ibrav=   13
     monoclinic (b unique) Bravais lattice; ibrav=  -12
     base centered monoclinic (b unique) Bravais lattice; ibrav=  -13

I tried to define the lattice as ibrav=12 and tried outsmarting the code by giving the parameters of a trigonal structure that is celldm(1)=..., celldm(2)=1, celldm(3)=6.3 and celldm(4)= -0.5

However the code stopped again with th error:

 Error in routine find_space_group (1):
     point group orientation incorrect

I am not really sure what to do. What could the source of this error be?
Is it possible to tell the code to take the system as it is defined in the inout file , that is ibrav=4?

Any help would be appreciated.

Elie
Federal University of Rondonia
Brazil

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/thermo_pw-forum/attachments/20210211/529f4adf/attachment.html>