[Pw_forum] Help With Bandstructure Calculation

[Aaditya Hambarde]

Hello,

I am using QE 5.2.0 in windows 7(64 ) and I can run the the scf and bands
calculations. The commands that I use are:

*E:*
*cd E:\Quantum ESPRESSO 64-bit 5.2.0-mpich2*
*mpiexec -localonly -np 32 pw < MoS210M_1.scf.inp > MoS210M_1.scf.out*
*::mpiexec -localonly -np 32 pw < MoS210M_1.bands.inp > MoS210M_1.bands.out*
*pause*

However, when I run the following command, I get an error. I would
appreciate if you could help me with the error.

*mpiexec -localonly bands <BandCalc.inp> BandCalc.out *

The BandCalc.inp file has been copied below:

*&BANDS*
* prefix='MoS2',*
* outdir = 'E:\Quantum ESPRESSO 64-bit 5.2.0-mpich2\MoS210M_1\outdir'*
* filband= 'MoS210M_1.bands.dat'*
* lsym= .true.,*
*\*

This file generates the BandCalc.out file and the .dat file (which contains
the bandstructure) is not generated. The error that I get in the
BandCal.out file has been copied below:


     *Program BANDS v.5.2.0 (svn rev. 11604) starts on 30Aug2017 at 10:26:
7 *

*     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    32 processors*
*     R & G space division:  proc/nbgrp/npool/nimage =      32*
**** namelist &inputpp no longer valid: please use &bands instead*

* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
*     Error in routine bands (1):*
*     reading bands namelist*
* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*

*     stopping ...*
*unable to read the cmd header on the pmi context, Error = -1*
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