[Pw_forum] Using Quantum_Espresso-5.1.2

amosleff at gmail.com amosleff at gmail.com
Thu Oct 22 01:36:16 CEST 2015


Hi,
      I am using QE 5.1.2 pwscf to calculate the energy for p-carborane but
have runinto trouble.  I am using a Macbook Pro with Yosemite O.S. and have
used example01/run_example as the model.  I inserted by data for the scf
part of the file and removed the rest.  The program does not compile and
even though ibrav=0 it does not recognize the CELL_PARAMETERS after
K_POINTS.  If I put the CELL_PARAMETERS after &electrons it doesn't
complain but ignores them.  The compressed version of the file is atached
to the message.
       Any help would be much appreciated.
Amos Leffler
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