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

[Giovanni Pizzi]

Dear Kenan,
as the error message says, the lattice information you provided in QE 
and to Wannier are different.

The error message also points out the two values (just a few lines above):
   rlatt(i,j) =   10.861689565570888       at(i,j)= 10.861694161565579
(these are values in alat units, I think).

However, this value does not correspond to the value in your nnkp file 
(generated from the .win file), which contain:
begin real_lattice
    4.1429973   0.0000000   0.0000000
   -2.0714984   3.5879394   0.0000000
    0.0000000   0.0000000  44.9999657
end real_lattice
(these are angstrom).

typically QE defines alat from the length of the first vector, so in 
your case the value for the third vector in units of alat is:
44.9999657/4.1429973 = 10.8616932238889, different from both numbers.

Therefore, a question: are you sure you are running pw2wannier90.x 
against the correct file?
Also, I guess you did a vc-relax calculation before the bands: what are 
the final lattice parameters given by QE? I think QE ignores what you 
wrote in the input and uses what he stored in the XML file, that is, the 
result of the vc-relax.
I think you should find the values QE is using in the output of your 
bands calculation (at least if you have verbosity high, but this is 
maybe not necessary).

Best,
Giovanni



On 10/28/2015 10:51 AM, Kenan Song 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
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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