[Wannier] Checking info from wannier.nnkp file-Something wrong!

[Nicola Marzari]

quick one - 1.88808383092209 seems like 1/0.529177 - so there must be a 
mess up
somewhere between the angstrom and bohr conversion? a b and c are meant 
to be
in angstrom, but maybe you could double check.

(BTW - I noted that both qe and wannier90 use as defaults CODATA 2006).

				nicola


On 10/03/2015 23:02, Zeina Al-Dolami wrote:
> Dear Wannier's owners and developers,
> I posted my question more than a month ago. It was realted to running
> the code pw2wannier90.x for my system that is 4 carbon atom. Below was
> the error message:
>    -----------------
>    *** Reading nnkp
>    -----------------
>
>    Checking info from wannier.nnkp file
>
>    Something wrong!
>    rlatt(i,j) =   1.88808383092209       at(i,j)=   1.00000000000000
>
>
> At that time, Dr.Giovanni answered me by posting two links related to
> the same question. He also mentioned that my cell in .win file is
> different from that in nscf calculation. I checked all the possibilities
> that were suggested to generate such error. However, I have kept getting
> the same error message. Below is my input file for nscf calculation and
> .win file. Would you please help me with it? I am totally lost and new
> to this area. Any comment or feedback is greatly appreciated. Thanks in
> advance
>
>
> *nscf file *
> &CONTROL
>    calculation = 'nscf',
>    verbosity = 'high',
>    pseudo_dir  = '/share/apps/espresso/espresso-5.1/wannier90-1.2/pseudo/',
>    outdir      = './',
>    prefix      = '4clinear',
>    tstress  = .false.,
>    tprnfor  = .true.,
> /
> &SYSTEM
>    ibrav       = 1,
>    a           = 5.296375,
>    b           = 10.000,
>    c           = 10.000,
>    cosbc       = 0.,
>    cosac       = 0.,
>    cosab       = 0.,
>    nat         = 4,
>    ntyp        = 1,
>    ecutwfc     = 30.,
>    ecutrho     = 240.,
>    nbnd        = 8,
>    occupations = 'smearing',
>    smearing    = 'cold',
>    degauss     = 0.03,
>    nspin       = 1,
> /
> &ELECTRONS
>     mixing_beta = 0.4,
>     diago_full_acc = .t.,
>     diagonalization = 'cg',
>     conv_thr    = 1.D-10,
> /
> ATOMIC_SPECIES
> C 12.0107  C.pbe-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
> C        0.018367612   0.000000000   0.000000000
> C        1.469108353   0.000000000   0.000000000
> C        2.666542920   0.000000000   0.000000000
> C        4.117280996   0.000000000   0.000000000
> K_POINTS {crystal}
> 6
> 0.00000000  0.00000000  0.00000000  1.00000000
> 0.16666667  0.00000000  0.00000000  1.00000000
> 0.33333333  0.00000000  0.00000000  1.00000000
> 0.50000000  0.00000000  0.00000000  1.00000000
> 0.66666667  0.00000000  0.00000000  1.00000000
> 0.83333333  0.00000000  0.00000000  1.00000000
>
> *.win file *
> num_bands        =  8
> num_wann        =   3
> num_iter         =  100
>
> dis_num_iter     =  100
> dis_win_max     =  17.0
> dis_froz_max    =   -2.2225
>
> guiding_centres = .true.
>
> mp_grid      = 6 1 1
>
> iprint      =    2
>
> num_dump_cycles  =   100
> num_print_cycles =   10
>
> transport        = true
> transport_mode   = bulk
> one_dim_axis     = x
> dist_cutoff      =  5.5
> tran_win_min     = -6.5
> tran_win_max     = 6.5
> tran_energy_step = 0.01
> fermi_energy     = -1.06
> dist_cutoff_mode = one_dim
> translation_centre_frac = 0.0 0.0 0.0
>
> bands_plot = true
> bands_plot_format = gnuplot
>
> begin kpoint_path
> G 0.0 0.0 0.0  A 0.0 0.0 0.5
> end kpoint_path
>
> begin projections
> random
> end projections
>
> begin unit_cell_cart
> Ang
> 5.296375  0.00  0.00
> 0.000000 10.00  0.00
> 0.000000  0.00 10.00
> end unit_cell_cart
>
> Begin KPoints
> 0.00000000  0.00000000  0.00000000
> 0.16666667  0.00000000  0.00000000
> 0.33333333  0.00000000  0.00000000
> 0.50000000  0.00000000  0.00000000
> 0.66666667  0.00000000  0.00000000
> 0.83333333  0.00000000  0.00000000
> End KPoints
>
> begin atoms_cart
> Ang
> C  0.018367612   0.000000000   0.000000000
> C  1.469108353   0.000000000   0.000000000
> C  2.666542920   0.000000000   0.000000000
> C  4.117280996   0.000000000   0.000000000
> end atoms_cart
>
>
>
>
> --
> Zeina Al-Dolami
> PhD Candidate
> Microelectronics and Photonics Graduate Program
> University of Arkansas
> Fayetteville, AR 72701
> Office: PHYS 244
> Email: zaldolam at email.uark.edu
> <mailto:zaldolam at email.uark.edu><mailto:cxm075 at email.uark.edu>
>
>
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>

-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL