[Wannier] Crash showing direct lattice mismatch

Anindya Bose anindya at iiita.ac.in
Fri Jun 8 06:56:52 CEST 2018


Dear Wannier90 experts, I am getting the error while running the code

Program PW2WANNIER v.6.2 (svn rev. 14038) starts on  2Jun2018 at 17:44:24

    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) =  0.99566756459498174       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.
--------------------------------------------------------------------------

I have enclosed all my input and output files with this mail.Please help me
to resolve this isuue.

Thanks and regards,
Anindya Bose
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