[Wannier] transfering data from PW to wannier

[Arash Mostofi]

Dear Masoud

This error means that the lattice vectors that you've defined in your 
pwscf input file does not quite match the ones you've defined in the 
wannier90 input file: pw2wannier90 checks that the two are identical to 
a tolerance of 10^-6 (in alat units, if I recall correctly) before 
proceeding.

Hope that helps and don't forget to sign your name *and* affiliation on 
emails to the list.

Cheers

Arash

-- 
:------------------------------------------------------------:
: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
: Lecturer and RCUK Fellow       ::                          :
: Depts. of Materials & Physics  ::                          :
: Imperial College London        :: T  +44 (0)207 594 6753   :
: London SW7 2AZ, United Kingdom :: F  +44 (0)207 594 6757   :
:------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------:


Masoud Aryanpour wrote:
> Dear Wannier Users,
> 
> I am simulating a system composed of transition metals and oxygen.
> The SCF and NSCF calculations finish sucessfully. However in transfering
> the results to wannier, I receive an error message, which apparently 
> comes from the
> nnkp file. The compuational steps and the input files are given below.
> 
> Any help is appreciated.
> Regards,
> Masoud
> 
> ===================================
> 1)  pw.x < Ti9WO20.scf > Ti9WO20.scf.out
>      - no error
> 2)  pw.x < Ti9WO20.nscf > Ti9WO20.nscf.out
>      - no error
> 3)   wannier90.x -pp Ti9WO20
>       - no error
> 4)   pw2wannier90.x < Ti9WO20.pw2wan
>       - Error:
>        Wannier mode is: standalone
>        -----------------
>        *** Reading nnkp
>        -----------------
>        Checking info from wannier.nnkp file
>        Something wrong!
>        rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150
> 
> ============================Input file Ti9WO20.scf
>  &control
>     calculation='scf',
>     restart_mode= 'from_scratch',
>     prefix='Ti9WO20' ,
>     pseudo_dir = '../pseudo/',
>     outdir='../tmp/'
>    disk_io = 'high'
>  /
>  &system
>     ibrav= 0,
>     celldm(1)= 1.88972598857892,
>     nat= 30, ntyp= 3, nbnd = 140
>     ecutwfc =30
>  /
>  &electrons
>     diagonalization = 'david'
>     mixing_mode = 'plain'
>     conv_thr =  1.0d-6
>     mixing_beta = 0.4
>  /
> 
> CELL_PARAMETERS cubic
> 4.67949806203093   0.01748694030527            0.0
> 0.01748694030527   4.67949806203093            0.0
> 0.0                  0.0        14.86454068421497
> 
> ATOMIC_SPECIES
>  Ti  47.88    Ti.pw91-nsp-van.UPF
>  O   15.9994  O.pw91-van_ak.UPF
>  W   183.85   W.pw91-nsp-van.UPF
> 
> ATOMIC_POSITIONS angstrom
>  Ti 0.000000000  0.000000000  14.834375870  
>  ...
>  W 2.348492501  2.348492501  4.459151146
> 
> K_POINTS  crystal
> 64
>  0.00000000  0.00000000  0.00000000  1.562500e-02
>   ...
>   0.75000000  0.75000000  0.75000000  1.562500e-02
> 
> ============================Input file Ti9WO20.nscf
> 
>  &control
>     calculation='nscf',
>     !restart_mode= 'from_scratch',
>     prefix='Ti9WO20' ,
>     pseudo_dir = '../pseudo/',
>     outdir='../tmp/'
>    disk_io = 'high'
>  /
>  &system
>     ibrav= 0,
>     celldm(1)= 1.88972598857892,
>     nat= 30, ntyp= 3, nbnd = 140
>     ecutwfc =30
>  /
>  &electrons
>     diagonalization = 'david'
>     mixing_mode = 'plain'
>     conv_thr =  1.0d-7
>     mixing_beta = 0.4
>  /
> 
> CELL_PARAMETERS cubic
> 4.67949806203093   0.01748694030527            0.0
> 0.01748694030527   4.67949806203093            0.0
> 0.0                  0.0        14.86454068421497
> 
> ATOMIC_SPECIES
>  Ti  47.88    Ti.pw91-nsp-van.UPF
>  O   15.9994  O.pw91-van_ak.UPF
>  W   183.85   W.pw91-nsp-van.UPF
> 
> ATOMIC_POSITIONS angstrom
>  Ti 0.000000000  0.000000000  14.834375870  
>  ...
>  W 2.348492501  2.348492501  4.459151146
> 
> K_POINTS  crystal
> 64
>   0.00000000  0.00000000  0.00000000  1.562500e-02
>   ...
>   0.75000000  0.75000000  0.75000000  1.562500e-02
> 
> ======================== Input file Ti9WO20.pw2wan
> &inputpp
>    outdir = '../tmp/'
>    prefix = 'Ti9WO20'
>    seedname = 'Ti9WO20'
>    spin_component = 'none'
>    write_mmn = .true.
>    write_amn  = .true.
>    write_unk   = .true.
>    wan_mode  = 'standalone'
> /
> 
> 
> ------------------------------------------------------------------------
> 
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