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

[SRKC Sharma Yamijala]

On Wed, Mar 11, 2015 at 9:53 AM, <wannier-request at quantum-espresso.org>
wrote:

> Re: Checking info from wannier.nnkp file-Something wrong!


Hi,

You are doing wrong calculations write from the espresso and it took more
than half-an-hour to figure out this (for me). You are keeping ibrav =1 and
you are defining a,b,c etc. Also, some other problems may be there. Here is
the simple input and output, which at least is working without any errors.
See the manual and follow exactly the tutorials to decrease the number of
errors. Use kmesh.pl to generate k-points, use nosym=.true., noinv= .true.
etc. By the way, your system is also not relaxed.

&CONTROL
  calculation = 'nscf',
  verbosity = 'high',
  pseudo_dir  = './',
  outdir      = './tmp',
  prefix      = '4clinear',
  tstress  = .false.,
  tprnfor  = .true.,
/
&SYSTEM
  ibrav       = 1,
  a           = 5.296375,
!  b           = 10.000,
!  c           = 10.000,
  nat         = 4,
  ntyp        = 1,
  nosym = .true.
  noinv = .true.

  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        =   4
num_iter         =  100

dis_num_iter     =  100
dis_win_max     =  17.0
dis_froz_max    =   -2.2225

#guiding_centres = .true.

bands_plot = true
bands_plot_format = gnuplot

begin projections
C:pz
end projections


begin atoms_cart
C        0.055497975  -0.000000061  -0.000000013
C        1.431961326  -0.000000069   0.000000010
C        2.703689131   0.000000069  -0.000000050
C        4.080151450   0.000000061   0.000000052
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0  A 0.0 0.0 0.5
end kpoint_path

begin unit_cell_cart
bohr
10.008698 0.0 0.0
0.0  10.008698 0.0
0.0 0.0  10.008698
end unit_cell_cart

mp_grid      = 6 1 1

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

HTH,
Sharma.








********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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