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

[Andrea Dal Corso]

You cannot use k points labels with ibrav=0. In order to plot the bands
of the 8 atoms cell, it is necessary to define the path in the cubic
Brillouin zone giving the coordinates of the k points.

HTH,

Andrea


On Sun, 2015-06-07 at 20:33 +0530, Muthu V wrote: 
> 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
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> *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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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it