Error in routine set_giq (1): problem with minus_q
Posted: Wed Jun 18, 2025 2:53 am
Dear Developers,
This error occurs in epw1.out, when I follow the instruction exercise2 in https://docs.epw-code.org/_downloads/162412559797a286a30b1e7f8f7bf0f0/Wed.5.Ponce.pdf
Here are my inputs
scf.in
ph.in
nscf.in
epw1.in
part of epw1.out
Best regards,
Lizhou Yang
University of Science and Technology of China
This error occurs in epw1.out, when I follow the instruction exercise2 in https://docs.epw-code.org/_downloads/162412559797a286a30b1e7f8f7bf0f0/Wed.5.Ponce.pdf
Here are my inputs
scf.in
Code: Select all
&CONTROL
calculation = 'scf'
prefix = 'NbOCl2'
outdir = './'
pseudo_dir = '/public/home/yanglz/QE/ONCVPSP-master/abinit'
! tprnfor = .true.
! tstress = .true.
restart_mode = 'from_scratch'
/
&SYSTEM
ibrav = 0 !Bravais-lattice index
nat = 8 !number of atoms
ntyp = 3 !number of types of atoms
ecutwfc = 80
! ecutrho = 320
! vdw_corr = 'DFT-D3'
! nbnd = 34 !for insulators, nbnd = number of valence bands
! occupations = 'smearing' ! 'fixed' for insulators and no need to set smearing and degauss
! smearing = 'cold'
! degauss = 0.02
! noncolin = .true.
! lspinorb = .true.
assume_isolated = '2D'
/
&ELECTRONS
conv_thr = 1.D-14
mixing_beta = 0.3
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
/
ATOMIC_SPECIES
Nb 92.9064 Nb_ONCV_PBE_sr.upf
Cl 35.4515 Cl_ONCV_PBE_sr.upf
O 15.9994 O_ONCV_PBE_sr.upf
K_POINTS AUTOMATIC
9 15 1 0 0 0
CELL_PARAMETERS (angstrom)
6.750327284 0.000000000 0.000000000
0.000000000 3.925756581 0.000000000
0.000000000 0.000000000 25.000000000
ATOMIC_POSITIONS (crystal)
Nb 0.7195053980 0.5169406144 0.0000000000
Nb 0.2804946022 0.5169406144 0.0000000000
Cl 0.5000000001 0.4730755526 -0.0779397762
Cl 0.5000000001 0.4730755526 0.0779397762
Cl 0.0000000000 0.4642927764 -0.0670986937
Cl 0.0000000000 0.4642927764 0.0670986937
O 0.7266840713 0.9756910636 -0.0000000000
O 0.2733159577 0.9756910636 0.0000000000
Code: Select all
---
&inputph
tr2_ph = 1.0D-17
prefix = 'NbOCl2'
outdir='./',
fildvscf='dvscf' !potential variation file, for later use in electron-phonon calculation
ldisp=.true.,
epsil=.true.,
fildyn = 'NbOCl2.dyn.xml'
nq1 = 4
nq2 = 6
nq3 = 1
/
Code: Select all
&CONTROL
calculation = 'nscf'
prefix = 'NbOCl2'
outdir = './'
pseudo_dir = '/public/home/yanglz/QE/ONCVPSP-master/abinit'
! tprnfor = .true.
! tstress = .true.
restart_mode = 'from_scratch'
/
&SYSTEM
ibrav = 0 !Bravais-lattice index
nat = 8 !number of atoms
ntyp = 3 !number of types of atoms
ecutwfc = 80
! ecutrho = 320
! vdw_corr = 'DFT-D3'
nbnd = 66
! occupations = 'smearing' ! 'fixed' for insulators and no need to set smearing and degauss
! smearing = 'cold'
! degauss = 0.02
! noncolin = .true.
! lspinorb = .true.
assume_isolated = '2D'
/
&ELECTRONS
conv_thr = 1.D-14
mixing_beta = 0.3
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
/
ATOMIC_SPECIES
Nb 92.9064 Nb_ONCV_PBE_sr.upf
Cl 35.4515 Cl_ONCV_PBE_sr.upf
O 15.9994 O_ONCV_PBE_sr.upf
CELL_PARAMETERS (angstrom)
6.750327284 0.000000000 0.000000000
0.000000000 3.925756581 0.000000000
0.000000000 0.000000000 25.000000000
ATOMIC_POSITIONS (crystal)
Nb 0.7195053980 0.5169406144 0.0000000000
Nb 0.2804946022 0.5169406144 0.0000000000
Cl 0.5000000001 0.4730755526 -0.0779397762
Cl 0.5000000001 0.4730755526 0.0779397762
Cl 0.0000000000 0.4642927764 -0.0670986937
Cl 0.0000000000 0.4642927764 0.0670986937
O 0.7266840713 0.9756910636 -0.0000000000
O 0.2733159577 0.9756910636 0.0000000000
K_POINTS crystal
96
0.00000000 0.00000000 0.00000000 1.041667e-02
0.00000000 0.08333333 0.00000000 1.041667e-02
0.00000000 0.16666667 0.00000000 1.041667e-02
0.00000000 0.25000000 0.00000000 1.041667e-02
0.00000000 0.33333333 0.00000000 1.041667e-02
0.00000000 0.41666667 0.00000000 1.041667e-02
0.00000000 0.50000000 0.00000000 1.041667e-02
0.00000000 0.58333333 0.00000000 1.041667e-02
0.00000000 0.66666667 0.00000000 1.041667e-02
0.00000000 0.75000000 0.00000000 1.041667e-02
0.00000000 0.83333333 0.00000000 1.041667e-02
0.00000000 0.91666667 0.00000000 1.041667e-02
0.12500000 0.00000000 0.00000000 1.041667e-02
0.12500000 0.08333333 0.00000000 1.041667e-02
0.12500000 0.16666667 0.00000000 1.041667e-02
0.12500000 0.25000000 0.00000000 1.041667e-02
0.12500000 0.33333333 0.00000000 1.041667e-02
0.12500000 0.41666667 0.00000000 1.041667e-02
0.12500000 0.50000000 0.00000000 1.041667e-02
0.12500000 0.58333333 0.00000000 1.041667e-02
0.12500000 0.66666667 0.00000000 1.041667e-02
0.12500000 0.75000000 0.00000000 1.041667e-02
0.12500000 0.83333333 0.00000000 1.041667e-02
0.12500000 0.91666667 0.00000000 1.041667e-02
0.25000000 0.00000000 0.00000000 1.041667e-02
0.25000000 0.08333333 0.00000000 1.041667e-02
0.25000000 0.16666667 0.00000000 1.041667e-02
0.25000000 0.25000000 0.00000000 1.041667e-02
0.25000000 0.33333333 0.00000000 1.041667e-02
0.25000000 0.41666667 0.00000000 1.041667e-02
0.25000000 0.50000000 0.00000000 1.041667e-02
0.25000000 0.58333333 0.00000000 1.041667e-02
0.25000000 0.66666667 0.00000000 1.041667e-02
0.25000000 0.75000000 0.00000000 1.041667e-02
0.25000000 0.83333333 0.00000000 1.041667e-02
0.25000000 0.91666667 0.00000000 1.041667e-02
0.37500000 0.00000000 0.00000000 1.041667e-02
0.37500000 0.08333333 0.00000000 1.041667e-02
0.37500000 0.16666667 0.00000000 1.041667e-02
0.37500000 0.25000000 0.00000000 1.041667e-02
0.37500000 0.33333333 0.00000000 1.041667e-02
0.37500000 0.41666667 0.00000000 1.041667e-02
0.37500000 0.50000000 0.00000000 1.041667e-02
0.37500000 0.58333333 0.00000000 1.041667e-02
0.37500000 0.66666667 0.00000000 1.041667e-02
0.37500000 0.75000000 0.00000000 1.041667e-02
0.37500000 0.83333333 0.00000000 1.041667e-02
0.37500000 0.91666667 0.00000000 1.041667e-02
0.50000000 0.00000000 0.00000000 1.041667e-02
0.50000000 0.08333333 0.00000000 1.041667e-02
0.50000000 0.16666667 0.00000000 1.041667e-02
0.50000000 0.25000000 0.00000000 1.041667e-02
0.50000000 0.33333333 0.00000000 1.041667e-02
0.50000000 0.41666667 0.00000000 1.041667e-02
0.50000000 0.50000000 0.00000000 1.041667e-02
0.50000000 0.58333333 0.00000000 1.041667e-02
0.50000000 0.66666667 0.00000000 1.041667e-02
0.50000000 0.75000000 0.00000000 1.041667e-02
0.50000000 0.83333333 0.00000000 1.041667e-02
0.50000000 0.91666667 0.00000000 1.041667e-02
0.62500000 0.00000000 0.00000000 1.041667e-02
0.62500000 0.08333333 0.00000000 1.041667e-02
0.62500000 0.16666667 0.00000000 1.041667e-02
0.62500000 0.25000000 0.00000000 1.041667e-02
0.62500000 0.33333333 0.00000000 1.041667e-02
0.62500000 0.41666667 0.00000000 1.041667e-02
0.62500000 0.50000000 0.00000000 1.041667e-02
0.62500000 0.58333333 0.00000000 1.041667e-02
0.62500000 0.66666667 0.00000000 1.041667e-02
0.62500000 0.75000000 0.00000000 1.041667e-02
0.62500000 0.83333333 0.00000000 1.041667e-02
0.62500000 0.91666667 0.00000000 1.041667e-02
0.75000000 0.00000000 0.00000000 1.041667e-02
0.75000000 0.08333333 0.00000000 1.041667e-02
0.75000000 0.16666667 0.00000000 1.041667e-02
0.75000000 0.25000000 0.00000000 1.041667e-02
0.75000000 0.33333333 0.00000000 1.041667e-02
0.75000000 0.41666667 0.00000000 1.041667e-02
0.75000000 0.50000000 0.00000000 1.041667e-02
0.75000000 0.58333333 0.00000000 1.041667e-02
0.75000000 0.66666667 0.00000000 1.041667e-02
0.75000000 0.75000000 0.00000000 1.041667e-02
0.75000000 0.83333333 0.00000000 1.041667e-02
0.75000000 0.91666667 0.00000000 1.041667e-02
0.87500000 0.00000000 0.00000000 1.041667e-02
0.87500000 0.08333333 0.00000000 1.041667e-02
0.87500000 0.16666667 0.00000000 1.041667e-02
0.87500000 0.25000000 0.00000000 1.041667e-02
0.87500000 0.33333333 0.00000000 1.041667e-02
0.87500000 0.41666667 0.00000000 1.041667e-02
0.87500000 0.50000000 0.00000000 1.041667e-02
0.87500000 0.58333333 0.00000000 1.041667e-02
0.87500000 0.66666667 0.00000000 1.041667e-02
0.87500000 0.75000000 0.00000000 1.041667e-02
0.87500000 0.83333333 0.00000000 1.041667e-02
0.87500000 0.91666667 0.00000000 1.041667e-02
Code: Select all
--
&inputepw
prefix = 'NbOCl2'
outdir = './'
dvscf_dir = '../phonons/save'
etf_mem = 1
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
lpolar = .true. !If .true. enable the correct Wannier interpolation in the case of polar material
vme = 'wannier'
use_ws = .true.
lifc = .false.
asr_typ = 'simple'
system_2d = 'dipole_sp'
wannierize = .true.
nbndsub = 10 !Number of wannier functions to utilize
bands_skipped = 'exclude_bands = 1-32, 43-66'
num_iter = 50000
proj(1) = 'Nb:d'
! wannier_plot= .true.
! wannier_plot_supercell = 3 5 1
wdata(1)= 'bands_plot = .true.'
wdata(2)= 'begin kpoint_path'
wdata(3)= 'GAMMA 0 0 0 X 0.5 0 0 '
wdata(4)= 'X 0.5 0 0 S 0.5 0.5 0 '
wdata(5)= 'S 0.5 0.5 0 Y 0 0.5 0 '
wdata(6)= 'Y 0 0.5 0 GAMMA 0 0 0 '
wdata(7)= 'end kpoint_path'
wdata(8)= 'bands_plot_format = gnuplot'
wdata(9)= 'conv_tol = 1.0e-10 '
wdata(10)= 'conv_window = 10 '
wdata(11)= 'dis_conv_tol = 1.0e-10 '
wdata(12)= 'dis_conv_window = 5 '
wdata(13)= 'dis_num_iter= 0 '
wdata(14)= 'dis_mix_ratio= 0.5 '
wdata(15)= 'bands_num_points = 20 '
wdata(16)= 'guiding_centres = .true.'
prtgkk = .false.
fsthick = 20
! nstemp = 1
! temps = 300
degaussw = 0.005 ! eV
band_plot = .true.
filkf = 'band.kpt'
filqf = 'band.kpt'
! nqf1 = 1
! nqf2 = 1
! nqf3 = 1
! nkf1 = 1 !Dimensions of the fine electron grid, if filkf is not given
! nkf2 = 1
! nkf3 = 1
nk1 = 8
nk2 = 12
nk3 = 1
nq1 = 4
nq2 = 6
nq3 = 1
/
Code: Select all
AMN calculated
MMN
k points = 96 in 96 pools
1 of 1 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.70803 0.29510 -0.00000) : 2.70806
( 0.74158 0.28945 -0.00000) : 3.97831
( 0.71342 0.32739 0.00000) : 2.51439
( 0.71670 0.30062 -0.00000) : 5.99158
( 0.71931 0.32662 -0.00000) : 2.54434
( 0.29197 0.29510 -0.00000) : 2.70806
( 0.25842 0.28945 -0.00000) : 3.97831
( 0.28658 0.32739 -0.00000) : 2.51439
( 0.28330 0.30062 0.00000) : 5.99158
( 0.28069 0.32662 0.00000) : 2.54434
-------------------------------------------------------------------
WANNIER : 74.50s CPU 77.91s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
Calculating kgmap
Progress kgmap: ########################################
kmaps : 1.01s CPU 2.91s WALL ( 1 calls)
Area is 94.63372412 [Bohr^2]
Symmetries of Bravais lattice: 8
Symmetries of crystal: 4
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_giq (1):
problem with minus_q
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Abort(1) on node 65 (rank 65 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 65
Lizhou Yang
University of Science and Technology of China