[Wannier] Crash showing direct lattice mismatch

[Christoph Wolf]

You can see there is a tiny mismatch or 0.001xxx. Increase the number of
digits (do not copy from nscf.out as they are rounded!) It works best if
you take the value from your scf or nscf input file!

Best,
Chris

On Fri, Jun 8, 2018 at 1:56 PM, Anindya Bose <anindya at iiita.ac.in> wrote:

> 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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> Wannier at lists.quantum-espresso.org
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>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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