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

[ashkan shekaari]

Dear muthu
If you use ibrav=0 ,you should specify &cell_parameters in your input file
scf.in

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http:// <http://fizx.blogfa.com>fizx.blogfa.com
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



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