[Wannier] Checking info from wannier.nnkp file-Something wrong!
Zeina Al-Dolami
zaldolam at email.uark.edu
Wed Mar 11 05:23:03 CET 2015
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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