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Wannier90 calculation related issue 
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post Wannier90 calculation related issue
Dear Experts,
I got this error while running wannier90 code


Program PW2WANNIER v.6.2 (svn rev. 14038) starts on 30May2018 at 21:38: 2

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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 4 processors

MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4

Reading nscf_save data

Reading data from directory:
./Graphene.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 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 118 118 49 43266 43266 11501
Max 119 119 50 43335 43335 11556
Sum 475 475 199 173243 173243 46137


Spin CASE ( default = unpolarized )

Wannier mode is: standalone

-----------------
*** Reading nnkp
-----------------

Checking info from wannier.nnkp file

Something wrong!
rlatt(i,j) = 0.40474288765015115 at(i,j)= 1.0000000000000000

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw2wannier90 (4):
Direct lattice mismatch
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Please suggest me a way to resolve this issue.

Thanks and regards,
Anindya Bose
JRF,IIIT ALLAHABAD


Wed May 30, 2018 4:18 pm
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Joined: Thu Jan 14, 2016 10:52 am
Posts: 150
University: University of Vienna
Post Re: Wannier90 calculation related issue
Dear Anindya,

For questions directly related to pw2wannier90 and wannier90 it would be best to post on their dedicated forums, however in your case the error seems to come just from the specification of the unit cell in the w90 input (begin unit_cell_cart), which is different from the one of the scf/nscf calculation.

Best,
Carla


Wed May 30, 2018 4:22 pm
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post Re: Wannier90 calculation related issue
Dear Carla,
While calculating scf and nscf inside wannier90 directory, I didn't mentioned any Cell Parameters in scf.in and nscf.in file but I mentioned it in prefix.win file.Is it the reason for the code crash?

Thanks and regards,
Anindya Bose


Wed May 30, 2018 5:50 pm
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Joined: Thu Jan 14, 2016 10:52 am
Posts: 150
University: University of Vienna
Post Re: Wannier90 calculation related issue
Yes, there seems to be a small mistake there!


Wed May 30, 2018 5:53 pm
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post Re: Wannier90 calculation related issue
Dear Carla,
Actually my structure is hexagonal (ibrav=4) so there is no need for putting cell parameter card in scf and nscf.When I am putting the cell parameter card in prefix.win file it causes the mismatch problem and without the cell parameter values the calculation is getting stopped.Please suggest me a way to resolve this problem.

Thanks and regards,
Anindya Bose


Thu May 31, 2018 7:12 am
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Re: Wannier90 calculation related issue
Hello,

As Carla mentioned, please contact the Wannier90 team directly at http://www.wannier.org/forum.html for questions related to Wannier90 or pw2wannier90.

You might want to read the Wannier90 tutorial and manual before as it might answer most of your questions.

The EPW code uses Wannier90 as a library but we do not develop the code.

Best wishes,
Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Fri Jun 01, 2018 5:17 pm
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