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Dear all,</div>
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I am trying to perform elastic constant calculations on a hexagonal/trigonal system using thermo_pw. The code stops and complains:</div>
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C_s (m) is incompatible with the one face centered orthorhombic (C) Bravais lattice
<div> It is compatible with the</div>
<div> monoclinic (c unique) Bravais lattice; ibrav= 12</div>
<div> base centered monoclinic (c unique) Bravais lattice; ibrav= 13</div>
<div> monoclinic (b unique) Bravais lattice; ibrav= -12</div>
base centered monoclinic (b unique) Bravais lattice; ibrav= -13</div>
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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</div>
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However the code stopped again with th error:</div>
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<div> Error in routine find_space_group (1):</div>
point group orientation incorrect</div>
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I am not really sure what to do. What could the source of this error be?</div>
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Is it possible to tell the code to take the system as it is defined in the inout file , that is ibrav=4?</div>
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Any help would be appreciated.</div>
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Elie</div>
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Federal University of Rondonia</div>
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Brazil<br>
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