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Error in routine wigner seitzq(1): weigths of pair of atoms
http://epwforum.uk/viewtopic.php?f=6&t=749
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Author:  Tong [ Sat Jan 19, 2019 6:53 am ]
Post subject:  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.

Author:  sponce [ Sun Jan 27, 2019 1:27 pm ]
Post subject:  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

Author:  Tong [ Mon Jan 28, 2019 12:33 am ]
Post subject:  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

Author:  sponce [ Thu Feb 14, 2019 2:18 pm ]
Post subject:  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

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