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Error in routine wigner seitzq(1): weigths of pair of atoms 
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Joined: Mon Jan 14, 2019 2:39 am
Posts: 3
University: Tohoku
Post Error in routine wigner seitzq(1): weigths of pair of atoms
Hello. I have meet a problem when I run epw.
It show "Error in routine wigner seitzq(1): weigths of pair of atoms is not equal to global weights"
Does anyone have any idea how fix it?
Or which parameter may cause this error?
Thank you.


Sat Jan 19, 2019 6:53 am
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 572
University: Oxford
Post Re: Error in routine wigner seitzq(1): weigths of pair of at
Hello,

This is an issue during the Wigner-Seitz cell construction.

Could you share your inputs (scf.in, ph.in, nscf.in and epw.in) ?

Have you tried the development version of QE https://gitlab.com/QEF/q-e

We worked on this part of the code recently and it could now be working for you.

Best wishes,
Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Sun Jan 27, 2019 1:27 pm
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Joined: Mon Jan 14, 2019 2:39 am
Posts: 3
University: Tohoku
Post Re: Error in routine wigner seitzq(1): weigths of pair of at
scf
&control
calculation = 'scf'
verbosity = 'high'
restart_mode = 'from_scratch'
! wf_collect = .true.
nstep = 200
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0E-6
forc_conv_thr = 1.0D-5
pseudo_dir = './../../pp'
outdir = './tmp/'
prefix = 'las'
/
&system
ibrav = 0
nat = 6
ntyp = 3
nbnd = 80
ecutwfc = 180
occupations='fixed'
! smearing='m-p'
! degauss=0.01
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.10
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
press_conv_thr = 0.01
/
ATOMIC_SPECIES
Al 26.98154 13_Al.upf
Si 28.08550 14_Si.upf
La 138.9055 57_La.upf
ATOMIC_POSITIONS (crystal)
Al 0.582784214 0.582784214 0.000000000 ! // Al
Al 0.332784214 0.832784214 0.500000000 ! // Al
Si 0.416358551 0.416358551 -0.000000000 ! // Si
Si 0.166358551 0.666358551 0.500000000 ! // Si
La 0.999157235 0.999157235 0.000000000 ! // La
La 0.749157235 0.249157235 0.500000000 ! // La
CELL_PARAMETERS (angstrom)
-2.121731571 2.121731571 7.266101132
2.121731571 -2.121731571 7.266101132
2.121731571 2.121731571 -7.266101132
K_POINTS (automatic)
6 6 6 0 0 0

nscf
&control
calculation = 'nscf'
verbosity = 'high'
restart_mode = 'from_scratch'
! wf_collect = .true.
nstep = 200
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0E-6
forc_conv_thr = 1.0D-5
pseudo_dir = './../../pp'
outdir = './tmp/'
prefix = 'las'
/
&system
ibrav = 0
nat = 6
ntyp = 3
nbnd = 80
ecutwfc = 180
occupations='fixed'
! smearing='m-p'
! degauss=0.01
nosym=.true.
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.10
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
press_conv_thr = 0.01
/
ATOMIC_SPECIES
Al 26.98154 13_Al.upf
Si 28.08550 14_Si.upf
La 138.9055 57_La.upf
ATOMIC_POSITIONS (crystal)
Al 0.582784214 0.582784214 0.000000000 ! // Al
Al 0.332784214 0.832784214 0.500000000 ! // Al
Si 0.416358551 0.416358551 -0.000000000 ! // Si
Si 0.166358551 0.666358551 0.500000000 ! // Si
La 0.999157235 0.999157235 0.000000000 ! // La
La 0.749157235 0.249157235 0.500000000 ! // La
CELL_PARAMETERS (angstrom)
-2.121731571 2.121731571 7.266101132
2.121731571 -2.121731571 7.266101132
2.121731571 2.121731571 -7.266101132
K_POINTS crystal
512
0.00000000 0.00000000 0.00000000 1.953125e-03
0.00000000 0.00000000 0.12500000 1.953125e-03

ph
&inputph
prefix='las',
!verbosity='high',
epsil=.true.,
amass(1)=26.98154,
amass(2)=28.08550,
amass(3)=138.9055,
tr2_ph=1.0d-18,
!alpha_mix=0.3,
outdir='./tmp/',
fildyn='las.dyn',
fildvscf='dvscf',
ldisp=.true.,
trans=.true.
nq1=1,
nq2=1,
nq3=1,
/

epw
&inputepw
prefix = 'las'
amass(1) = 26.98154
amass(2) = 28.08550
amass(3) = 138.9055
outdir = './tmp/'

elph = .true.
kmaps = .false.


epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

nbndsub = 32
nbndskip = 0

wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_max =20
dis_win_min = -5
dis_froz_max =13.5
dis_froz_min =7.5
proj(1) = 'Al:s;p'
proj(2) = 'Si:s;p'
proj(3) = 'La:p;d'

! wdata(1) = 'bands_plot = .true.'
! wdata(2) = 'begin kpoint_path'
! wdata(3) = 'G 0.000000 0.000000 0.000000 X -0.500000 0.500000 0.000000'
! wdata(4) = 'X -0.500000 0.500000 0.000000 Y -0.500000 0.500000 -0.046230'
! wdata(5) = 'Y -0.500000 0.500000 -0.046230 S -0.271320 0.271320 -0.271320'
! wdata(6) = 'S -0.271320 0.271320 -0.271320 G 0.000000 0.000000 0.000000'
! wdata(7) = 'G 0.000000 0.000000 0.000000 Z 0.500000 0.500000 -0.500000'
! wdata(8) = 'Z 0.500000 0.500000 -0.500000 S1 0.271320 0.728680 -0.728680'
! wdata(9) = 'S1 0.271320 0.728680 -0.728680 N -0.000000 0.500000 -0.500000'
! wdata(10) = 'N -0.000000 0.500000 -0.500000 P -0.250000 0.750000 -0.250000'
! wdata(11) = 'P -0.250000 0.750000 -0.250000 Y1 0.042630 0.957370 -0.500000'
! wdata(12) = 'Y1 0.042630 0.957370 -0.500000 Z 0.500000 0.500000 -0.500000'
! wdata(13) = 'X -0.500000 0.500000 0.000000 P -0.250000 0.750000 -0.250000'
! wdata(14) = 'end kpoint_path'
! wdata(15) = 'bands_plot_format = gnuplot'
! wdata(16) = 'guiding_centres=true'
! wdata(17) = 'conv_tol= 1d-12'
! wdata(18) = 'conv_window=20'
! wdata(19) = 'dis_conv_tol=1d-12'
! wdata(20) = 'dis_conv_window=9'

iverbosity = 3

elecselfen = .true.
phonselfen = .false.

! parallel_k=.true.
! parallel_q=.false.

a2f = .false.


fsthick = 6.0 ! eV
eptemp = 300 ! K (same as PRB 76, 165108)
degaussw = 0.01 ! eV
degaussq = 0.01

efermi_read =.true.
fermi_energy =10.840
band_plot =.true.

! system_2d = .true.

dvscf_dir = '../phonon/save/'
! filukk = './mos2-1L.ukk'
! filkf = 'meshes/path_gkmg.dat'
! filqf = 'meshes/path_gkmg.dat'
! filkf = 'meshes/path.dat'
filqf = 'meshes/pathq.dat'

nkf1 = 20
nkf2 = 20
nkf3 = 20

! nqf1 = 1
! nqf2 = 1
! nqf3 = 1

nk1 = 8
nk2 = 8
nk3 = 8

nq1 = 1
nq2 = 1
nq3 = 1

/
1 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00


Mon Jan 28, 2019 12:33 am
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 572
University: Oxford
Post Re: Error in routine wigner seitzq(1): weigths of pair of at
Well I would say the problem is
nq1 = 1
nq2 = 1
nq3 = 1

Try using at least 2x2x2 and preferably 4x4x4

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Thu Feb 14, 2019 2:18 pm
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