[Wannier] Enquiry about the error in using pw2wannier90.x

[Giovanni Cantele]

this error means that at least one of the components of the direct lattice vectors read from the nnkp file [rlatt(i,j)] does not match (within a threshold that in pw2wannier90.x is fixed to 10^-6 if I well remember) the same component read from the outdir of the pw.x run [at(i,j)]. This is quite strange because the nnkp file is generated directly from the seedname.win, where you exactly copied the same lattice vectors as in the input of pw.x.

Maybe it is a stupid suggestion, what I would do is to write all the components (in both *win and *.nscf.in) of the cell parameters with at most 6 digits (you don’t actually need so many digits to represent atomic positions and/or cell parameters, nothing will change with less significant digits) and see if it works. 


Giovanni


> On 28 Oct 2015, at 10:51, Kenan Song <kenan.song at icn.cat> wrote:
> 
> Dear All,
> 
> I am a new user of wannier90 code. I am trying to do band structure calculation by wannier90 code but after I executed pw2wannier90.x command, I got an error message, saying that Error in routine pw2wannier90 (12): Direct lattice mismatch. I cannot figure out what is wrong with my calculation. I upload my input file into the attachment. Would you anyone give me some suggestions on how to sort it out?
> 
> Many thanks in advance.
> 
> Kenan Song
> <3QLBi2Se3.nscf.in><3QLBi2Se3.win><3QLBi2Se3.pw2wan.in><3QLBi2Se3.nnkp><3QLBi2Se3.pw2wan.out>_______________________________________________
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