[Pw_forum] Error in running pw.x for band structure with free lattice reg.,

[Muthu V]

Dear All QE Users

I am trying to get band strucutre for Si crystal. i have edited the example
input file and used free lattce option (ibrav= 0 instead of ibrav= 2) with
no of atoms is 8 instead of 2.
while scf runs and gives sucessful result without any error. but when
programme enters into band calculation it shows the following error



















*Program PWSCF v.5.1.1 starts on  7Jun2015 at 20:18:34      This program is
part of the open-source Quantum ESPRESSO suite     for quantum simulation
of materials; please cite         "P. Giannozzi et al., J. Phys.:Condens.
Matter 21 395502 (2009);          URL http://www.quantum-espresso.org
<http://www.quantum-espresso.org>",      in publications or presentations
arising from this work. More details at
http://www.quantum-espresso.org/quote
<http://www.quantum-espresso.org/quote>     Parallel version (MPI), running
on     1 processors     Waiting for input...     Reading input from
standard
input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine find_bz_type (1):     Wrong
ibrav %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...*

With this email i have enclosed the script file i have used. How to reslove
this problem?

Thank you



*---------------------------------------------*

*​Muthu V​  *





*​Madurai Kamaraj University Madurai Tamil
Nadu​India​---------------------------------------------*
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