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

[Zeina Al-Dolami]

Dr.Nicola,
I appreciate your fast reply. I double checked the units and they seemed
fine to me. Also, 1/0.529177 does not give exactly 1.88808383092209. It
should be 1.889726877774355. Is there any other possible reason? I look
forward to hearing from any one who can help. Thanks in advance.

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



Sent from my iPhone

On Mar 10, 2015, at 5:25 PM, Nicola Marzari <nicola.marzari at epfl.ch> wrote:



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 <zaldolam at email.uark.edu>><
mailto:cxm075 at email.uark.edu <cxm075 at email.uark.edu>>



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-- 

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