Error in routine elphon_shuffle_wrap (16): nqc /= nq1*nq2*nq3

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Sylvester10
Posts: 15
Joined: Sat Jul 18, 2020 9:35 pm
Affiliation: Kenyatta University

Error in routine elphon_shuffle_wrap (16): nqc /= nq1*nq2*nq3

Post by Sylvester10 »

How can I solve this error
I am usin qe-6.4 , epw-5.2
===================================================================
irreducible q point # 4
===================================================================

Symmetries of small group of q: 4

Number of q in the star = 6
List of q in the star:
1 0.250000000 0.433012702 0.000000000
2 -0.250000000 -0.433012702 0.000000000
3 0.250000000 -0.433012702 0.000000000
4 0.500000000 -0.000000000 0.000000000
5 -0.500000000 0.000000000 0.000000000
6 -0.250000000 0.433012702 0.000000000

q( 11 ) = ( 0.2500000 0.4330127 0.0000000 )
q( 12 ) = ( -0.2500000 -0.4330127 0.0000000 )
q( 13 ) = ( 0.2500000 -0.4330127 0.0000000 )
q( 14 ) = ( 0.5000000 -0.0000000 0.0000000 )
q( 15 ) = ( -0.5000000 0.0000000 0.0000000 )
q( 16 ) = ( -0.2500000 0.4330127 0.0000000 )

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine elphon_shuffle_wrap (16):
nqc /= nq1*nq2*nq3
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------

epw.in
--
&inputepw
prefix = 'man'
amass(1) = 12.0120
outdir = './'
system_2d = .true.
iverbosity = 0
fermi_energy = 0.d0
lpolar = .false.
longrange =.false.
max_memlt = 3
elph = .true.
ep_coupling = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 8
nbndskip = 0

lifc=.false.
carrier = .true.
int_mob = .false.
ncarrier = 1.0d+13
iterative_bte = .true.
scattering = .true.
scattering_serta = .false.
band_plot = .false.
elecselfen = .true.
phonselfen = .true.
a2f = .true.

lphase = .true.
iprint = 2
dis_win_max = 11.8
dis_froz_max= 0.7
proj(1) = 'C:sp2'

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.33 0.33 0.00'
wdata(5) = 'K 0.33 0.33 0.00 G 0.00 0.00 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'num_print_cycles = 1'
wdata(8) = 'bands_plot_format = gnuplot'
wdata(9) = 'guiding_centres = .true.'
wdata(10) = 'dis_num_iter = 300'
wdata(11) = 'dis_mix_ratio = 1.0'

wannierize=.true.
fsthick = 1.d10 ! eV
eptemp = 200 ! K
degaussw = 0.025 ! eV
degaussq = 0.05
nqsmear = 10
nqstep = 500
nsmear = 1
dvscf_dir = './save'
filukk = './man.ukk'
proj(1) = 'random'

nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 4
nq2 = 4
nq3 = 4

nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 6
nqf2 = 6
nqf3 = 6
/
4 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.288675135 0.000000000
0.000000000 -0.577350269 0.000000000
0.250000000 0.433012702 0.000000000

ph.in
--
&inputph
prefix = 'man'
fildvscf = 'dvscf'
ldisp = .true.
fildyn = 'man.dyn'
epsil = .false.
nq1=4,
nq2=4,
nq3=1,
tr2_ph = 1.0d-12
/

nscf.in

&CONTROL
calculation = 'nscf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-10
outdir = '.'
prefix = 'man'
pseudo_dir = '.'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 2.2049585400d-02
ecutrho = 300,
ecutwfc = 45,
assume_isolated = '2D',
nbnd=8,
input_dft='PBE',
ibrav = 0
nat = 2
ntyp = 1
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&IONS
ion_dynamics='bfgs',
/
&CELL
cell_dynamics='bfgs',
press=0.d0,
press_conv_thr=0.1d-10,
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
2.466662260 0.000000000 -0.000000000
-1.233331130 2.136192180 0.000000000
-0.000000000 0.000000000 18.000000000

ATOMIC_POSITIONS (crystal)
C 0.333333000 0.666667000 0.500000000
C 0.666667000 0.333333000 0.500000000

K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
0.00000000 0.00000000 0.25000000 1.562500e-02
0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
0.00000000 0.25000000 0.00000000 1.562500e-02
0.00000000 0.25000000 0.25000000 1.562500e-02
0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
0.00000000 0.50000000 0.25000000 1.562500e-02
0.00000000 0.50000000 0.50000000 1.562500e-02
0.00000000 0.50000000 0.75000000 1.562500e-02
0.00000000 0.75000000 0.00000000 1.562500e-02
0.00000000 0.75000000 0.25000000 1.562500e-02
0.00000000 0.75000000 0.50000000 1.562500e-02
0.00000000 0.75000000 0.75000000 1.562500e-02
0.25000000 0.00000000 0.00000000 1.562500e-02
0.25000000 0.00000000 0.25000000 1.562500e-02
0.25000000 0.00000000 0.50000000 1.562500e-02
0.25000000 0.00000000 0.75000000 1.562500e-02
0.25000000 0.25000000 0.00000000 1.562500e-02
0.25000000 0.25000000 0.25000000 1.562500e-02
0.25000000 0.25000000 0.50000000 1.562500e-02
0.25000000 0.25000000 0.75000000 1.562500e-02
0.25000000 0.50000000 0.00000000 1.562500e-02
0.25000000 0.50000000 0.25000000 1.562500e-02
0.25000000 0.50000000 0.50000000 1.562500e-02
0.25000000 0.50000000 0.75000000 1.562500e-02
0.25000000 0.75000000 0.00000000 1.562500e-02
0.25000000 0.75000000 0.25000000 1.562500e-02
0.25000000 0.75000000 0.50000000 1.562500e-02
0.25000000 0.75000000 0.75000000 1.562500e-02
0.50000000 0.00000000 0.00000000 1.562500e-02
0.50000000 0.00000000 0.25000000 1.562500e-02
0.50000000 0.00000000 0.50000000 1.562500e-02
0.50000000 0.00000000 0.75000000 1.562500e-02
0.50000000 0.25000000 0.00000000 1.562500e-02
0.50000000 0.25000000 0.25000000 1.562500e-02
0.50000000 0.25000000 0.50000000 1.562500e-02
0.50000000 0.25000000 0.75000000 1.562500e-02
0.50000000 0.50000000 0.00000000 1.562500e-02
0.50000000 0.50000000 0.25000000 1.562500e-02
0.50000000 0.50000000 0.50000000 1.562500e-02
0.50000000 0.50000000 0.75000000 1.562500e-02
0.50000000 0.75000000 0.00000000 1.562500e-02
0.50000000 0.75000000 0.25000000 1.562500e-02
0.50000000 0.75000000 0.50000000 1.562500e-02
0.50000000 0.75000000 0.75000000 1.562500e-02
0.75000000 0.00000000 0.00000000 1.562500e-02
0.75000000 0.00000000 0.25000000 1.562500e-02
0.75000000 0.00000000 0.50000000 1.562500e-02
0.75000000 0.00000000 0.75000000 1.562500e-02
0.75000000 0.25000000 0.00000000 1.562500e-02
0.75000000 0.25000000 0.25000000 1.562500e-02
0.75000000 0.25000000 0.50000000 1.562500e-02
0.75000000 0.25000000 0.75000000 1.562500e-02
0.75000000 0.50000000 0.00000000 1.562500e-02
0.75000000 0.50000000 0.25000000 1.562500e-02
0.75000000 0.50000000 0.50000000 1.562500e-02
0.75000000 0.50000000 0.75000000 1.562500e-02
0.75000000 0.75000000 0.00000000 1.562500e-02
0.75000000 0.75000000 0.25000000 1.562500e-02
0.75000000 0.75000000 0.50000000 1.562500e-02
0.75000000 0.75000000 0.75000000 1.562500e-02

scf.in

&CONTROL
calculation = 'scf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-10
outdir = '.'
prefix = 'man'
pseudo_dir = '.'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 2.2049585400d-02
ecutrho = 300,
ecutwfc = 45,
assume_isolated = '2D',
nbnd=8,
input_dft='PBE',
ibrav = 0
nat = 2
ntyp = 1
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&IONS
ion_dynamics='bfgs',
/
&CELL
cell_dynamics='bfgs',
press=0.d0,
press_conv_thr=0.1d-10,
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
2.466662260 0.000000000 -0.000000000
-1.233331130 2.136192180 0.000000000
-0.000000000 0.000000000 18.000000000

ATOMIC_POSITIONS (crystal)
C 0.333333000 0.666667000 0.500000000
C 0.666667000 0.333333000 0.500000000

K_POINTS automatic
30 30 1 0 0 0
hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine elphon_shuffle_wrap (16): nqc /= nq1*nq2*nq3

Post by hlee »

Dear Sylvester10:

As you specified (4, 4, 1) for q grids in ph.in,
nq1=4,
nq2=4,
nq3=1,
you have to use the same coarse q grids as below:
nq1 = 4
nq2 = 4
nq3 = 1
Sincerely,

H. Lee
Sylvester10
Posts: 15
Joined: Sat Jul 18, 2020 9:35 pm
Affiliation: Kenyatta University

Re: Error in routine elphon_shuffle_wrap (16): nqc /= nq1*nq2*nq3

Post by Sylvester10 »

Thank you @Hlee
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