[QE-users] error in running bands.x
Haider Abbas
haiderabbasphy at gmail.com
Thu Jul 4 10:39:10 CEST 2019
Dear all,
Running bands.x with the input file
&bands
prefix='pwscf',
outdir='./tmp',
filband='sheet.bands',
/
gives me an output
Program BANDS v.6.0 (svn rev. 13079) starts on 4Jul2019 at 10:44:41
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",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 20 processors
R & G space division: proc/nbgrp/npool/nimage = 20
Reading data from directory:
./tmp/pwscf.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1205 482 128 289901 73334 10028
Max 1206 483 129 289908 73340 10033
Sum 24105 9641 2565 5798085 1466745 200605
negative rho (up, down): 9.967E-02 0.000E+00
Message from routine punch_plottable_bands:
two consecutive same k, exiting
Bands written to file sheet.bands
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 12154 RUNNING AT master
= EXIT CODE: 1
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
However despite the above error, I got data in sheet.bands, which when I
process with the "plotband.x", it gives me band data plottable with xmgrace.
I just want to know that whether I am on the right path or not?
I sought you help
thanking in advance
Haider Abbas
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