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Wrong qpoint for Silicene 
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Joined: Wed May 09, 2018 11:04 am
Posts: 2
University: IIIT ALLAHABAD
Post Wrong qpoint for Silicene
Dear EPW Users,

I am attempting to calculate the electron scattering rates for Silicene with low buckled. My epw.in and the nscf.in are given below. The 8 qpoints were generated using ph.x calculation with input nq1=7, nq2=7, nq3=1,. The code crashes complaining with the message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine readmat_shuffle2 (1):
wrong qpoint
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.


I would appreciate any comments on why this qpoint is wrong.

Thank you,

Neelesh Gupta
IIIT Allahabad, India


::::::::::ph.in::::::::::::
--
&inputph
recover = .false.
prefix = 'si',
fildyn = 'si.dyn',
!alpha_mix =0.3
fildvscf = 'dvscf'
ldisp = .true.,
!epsil = .true.,
nq1=7,
nq2=7,
nq3=1,
tr2_ph = 1.0d-16,
/

::::::::::::::::::::::: si_dyn0 ::::::::::::::::::::::::::::::;;

7 7 1
8
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.164957220006049E+00 0.000000000000000E+00
0.000000000000000E+00 0.329914440012099E+00 0.000000000000000E+00
0.000000000000000E+00 0.494871660018148E+00 0.000000000000000E+00
0.142857142857143E+00 0.247435830009074E+00 0.000000000000000E+00
0.142857142857143E+00 0.412393050015123E+00 0.000000000000000E+00
0.142857142857143E+00 0.577350270021173E+00 0.000000000000000E+00
0.285714285714286E+00 0.494871660018148E+00 0.000000000000000E+00

::::::::::::::::::::::::nscf.in ::::::::::::::::::::::::::::::::::
&CONTROL
calculation='nscf',
outdir='./',
!restart_mode='from_scratch',
prefix='si',
pseudo_dir='../../pp/' ,
verbosity='high',
tprnfor = .true.,
tstress = .true.,
/


&SYSTEM
ibrav=0,
! celldm(1)=7.22451878 ,
nat=2,
ntyp=1,
ecutwfc=36.0d0,
! ecutrho=288.0d0,
! input_dft='PBE',
! occupations='smearing',
! smearing='fermi-dirac',
! degauss=0.002,
nosym=.true.,
nbnd=20
/

&ELECTRONS
diagonalization='david'
conv_thr=1d-12,
mixing_mode='plain',
mixing_beta=0.3,

/
!&ions
!/
!&cell
!cell_dofree='2Dxy'
!/
ATOMIC_SPECIES
Si 28.085500d0 Si.pbe-mt_fhi.UPF

ATOMIC_POSITIONS {crystal}
Si 0.166667080 0.833332920 0.809474763
Si 0.833332521 0.166667080 0.857191359

K_POINTS {crystal}
196
0.00000000 0.00000000 0.00000000 5.102041e-03
0.00000000 0.07142857 0.00000000 5.102041e-03
0.00000000 0.14285714 0.00000000 5.102041e-03
0.00000000 0.21428571 0.00000000 5.102041e-03
0.00000000 0.28571429 0.00000000 5.102041e-03
0.00000000 0.35714286 0.00000000 5.102041e-03
0.00000000 0.42857143 0.00000000 5.102041e-03
0.00000000 0.50000000 0.00000000 5.102041e-03
0.00000000 0.57142857 0.00000000 5.102041e-03
0.00000000 0.64285714 0.00000000 5.102041e-03
0.00000000 0.71428571 0.00000000 5.102041e-03
0.00000000 0.78571429 0.00000000 5.102041e-03
0.00000000 0.85714286 0.00000000 5.102041e-03
0.00000000 0.92857143 0.00000000 5.102041e-03
0.07142857 0.00000000 0.00000000 5.102041e-03
0.07142857 0.07142857 0.00000000 5.102041e-03
0.07142857 0.14285714 0.00000000 5.102041e-03
0.07142857 0.21428571 0.00000000 5.102041e-03
0.07142857 0.28571429 0.00000000 5.102041e-03
0.07142857 0.35714286 0.00000000 5.102041e-03
0.07142857 0.42857143 0.00000000 5.102041e-03
0.07142857 0.50000000 0.00000000 5.102041e-03
0.07142857 0.57142857 0.00000000 5.102041e-03
0.07142857 0.64285714 0.00000000 5.102041e-03
0.07142857 0.71428571 0.00000000 5.102041e-03
0.07142857 0.78571429 0.00000000 5.102041e-03
0.07142857 0.85714286 0.00000000 5.102041e-03
0.07142857 0.92857143 0.00000000 5.102041e-03
0.14285714 0.00000000 0.00000000 5.102041e-03
0.14285714 0.07142857 0.00000000 5.102041e-03
0.14285714 0.14285714 0.00000000 5.102041e-03
0.14285714 0.21428571 0.00000000 5.102041e-03
0.14285714 0.28571429 0.00000000 5.102041e-03
0.14285714 0.35714286 0.00000000 5.102041e-03
0.14285714 0.42857143 0.00000000 5.102041e-03
0.14285714 0.50000000 0.00000000 5.102041e-03
0.14285714 0.57142857 0.00000000 5.102041e-03
0.14285714 0.64285714 0.00000000 5.102041e-03
0.14285714 0.71428571 0.00000000 5.102041e-03
0.14285714 0.78571429 0.00000000 5.102041e-03
0.14285714 0.85714286 0.00000000 5.102041e-03
0.14285714 0.92857143 0.00000000 5.102041e-03
0.21428571 0.00000000 0.00000000 5.102041e-03
0.21428571 0.07142857 0.00000000 5.102041e-03
0.21428571 0.14285714 0.00000000 5.102041e-03
0.21428571 0.21428571 0.00000000 5.102041e-03
0.21428571 0.28571429 0.00000000 5.102041e-03
0.21428571 0.35714286 0.00000000 5.102041e-03
0.21428571 0.42857143 0.00000000 5.102041e-03
0.21428571 0.50000000 0.00000000 5.102041e-03
0.21428571 0.57142857 0.00000000 5.102041e-03
0.21428571 0.64285714 0.00000000 5.102041e-03
0.21428571 0.71428571 0.00000000 5.102041e-03
0.21428571 0.78571429 0.00000000 5.102041e-03
0.21428571 0.85714286 0.00000000 5.102041e-03
0.21428571 0.92857143 0.00000000 5.102041e-03
0.28571429 0.00000000 0.00000000 5.102041e-03
0.28571429 0.07142857 0.00000000 5.102041e-03
0.28571429 0.14285714 0.00000000 5.102041e-03
0.28571429 0.21428571 0.00000000 5.102041e-03
0.28571429 0.28571429 0.00000000 5.102041e-03
0.28571429 0.35714286 0.00000000 5.102041e-03
0.28571429 0.42857143 0.00000000 5.102041e-03
0.28571429 0.50000000 0.00000000 5.102041e-03
0.28571429 0.57142857 0.00000000 5.102041e-03
0.28571429 0.64285714 0.00000000 5.102041e-03
0.28571429 0.71428571 0.00000000 5.102041e-03
0.28571429 0.78571429 0.00000000 5.102041e-03
0.28571429 0.85714286 0.00000000 5.102041e-03
0.28571429 0.92857143 0.00000000 5.102041e-03
0.35714286 0.00000000 0.00000000 5.102041e-03
0.35714286 0.07142857 0.00000000 5.102041e-03
0.35714286 0.14285714 0.00000000 5.102041e-03
0.35714286 0.21428571 0.00000000 5.102041e-03
0.35714286 0.28571429 0.00000000 5.102041e-03
0.35714286 0.35714286 0.00000000 5.102041e-03
0.35714286 0.42857143 0.00000000 5.102041e-03
0.35714286 0.50000000 0.00000000 5.102041e-03
0.35714286 0.57142857 0.00000000 5.102041e-03
0.35714286 0.64285714 0.00000000 5.102041e-03
0.35714286 0.71428571 0.00000000 5.102041e-03
0.35714286 0.78571429 0.00000000 5.102041e-03
0.35714286 0.85714286 0.00000000 5.102041e-03
0.35714286 0.92857143 0.00000000 5.102041e-03
0.42857143 0.00000000 0.00000000 5.102041e-03
0.42857143 0.07142857 0.00000000 5.102041e-03
0.42857143 0.14285714 0.00000000 5.102041e-03
0.42857143 0.21428571 0.00000000 5.102041e-03
0.42857143 0.28571429 0.00000000 5.102041e-03
0.42857143 0.35714286 0.00000000 5.102041e-03
0.42857143 0.42857143 0.00000000 5.102041e-03
0.42857143 0.50000000 0.00000000 5.102041e-03
0.42857143 0.57142857 0.00000000 5.102041e-03
0.42857143 0.64285714 0.00000000 5.102041e-03
0.42857143 0.71428571 0.00000000 5.102041e-03
0.42857143 0.78571429 0.00000000 5.102041e-03
0.42857143 0.85714286 0.00000000 5.102041e-03
0.42857143 0.92857143 0.00000000 5.102041e-03
0.50000000 0.00000000 0.00000000 5.102041e-03
0.50000000 0.07142857 0.00000000 5.102041e-03
0.50000000 0.14285714 0.00000000 5.102041e-03
0.50000000 0.21428571 0.00000000 5.102041e-03
0.50000000 0.28571429 0.00000000 5.102041e-03
0.50000000 0.35714286 0.00000000 5.102041e-03
0.50000000 0.42857143 0.00000000 5.102041e-03
0.50000000 0.50000000 0.00000000 5.102041e-03
0.50000000 0.57142857 0.00000000 5.102041e-03
0.50000000 0.64285714 0.00000000 5.102041e-03
0.50000000 0.71428571 0.00000000 5.102041e-03
0.50000000 0.78571429 0.00000000 5.102041e-03
0.50000000 0.85714286 0.00000000 5.102041e-03
0.50000000 0.92857143 0.00000000 5.102041e-03
0.57142857 0.00000000 0.00000000 5.102041e-03
0.57142857 0.07142857 0.00000000 5.102041e-03
0.57142857 0.14285714 0.00000000 5.102041e-03
0.57142857 0.21428571 0.00000000 5.102041e-03
0.57142857 0.28571429 0.00000000 5.102041e-03
0.57142857 0.35714286 0.00000000 5.102041e-03
0.57142857 0.42857143 0.00000000 5.102041e-03
0.57142857 0.50000000 0.00000000 5.102041e-03
0.57142857 0.57142857 0.00000000 5.102041e-03
0.57142857 0.64285714 0.00000000 5.102041e-03
0.57142857 0.71428571 0.00000000 5.102041e-03
0.57142857 0.78571429 0.00000000 5.102041e-03
0.57142857 0.85714286 0.00000000 5.102041e-03
0.57142857 0.92857143 0.00000000 5.102041e-03
0.64285714 0.00000000 0.00000000 5.102041e-03
0.64285714 0.07142857 0.00000000 5.102041e-03
0.64285714 0.14285714 0.00000000 5.102041e-03
0.64285714 0.21428571 0.00000000 5.102041e-03
0.64285714 0.28571429 0.00000000 5.102041e-03
0.64285714 0.35714286 0.00000000 5.102041e-03
0.64285714 0.42857143 0.00000000 5.102041e-03
0.64285714 0.50000000 0.00000000 5.102041e-03
0.64285714 0.57142857 0.00000000 5.102041e-03
0.64285714 0.64285714 0.00000000 5.102041e-03
0.64285714 0.71428571 0.00000000 5.102041e-03
0.64285714 0.78571429 0.00000000 5.102041e-03
0.64285714 0.85714286 0.00000000 5.102041e-03
0.64285714 0.92857143 0.00000000 5.102041e-03
0.71428571 0.00000000 0.00000000 5.102041e-03
0.71428571 0.07142857 0.00000000 5.102041e-03
0.71428571 0.14285714 0.00000000 5.102041e-03
0.71428571 0.21428571 0.00000000 5.102041e-03
0.71428571 0.28571429 0.00000000 5.102041e-03
0.71428571 0.35714286 0.00000000 5.102041e-03
0.71428571 0.42857143 0.00000000 5.102041e-03
0.71428571 0.50000000 0.00000000 5.102041e-03
0.71428571 0.57142857 0.00000000 5.102041e-03
0.71428571 0.64285714 0.00000000 5.102041e-03
0.71428571 0.71428571 0.00000000 5.102041e-03
0.71428571 0.78571429 0.00000000 5.102041e-03
0.71428571 0.85714286 0.00000000 5.102041e-03
0.71428571 0.92857143 0.00000000 5.102041e-03
0.78571429 0.00000000 0.00000000 5.102041e-03
0.78571429 0.07142857 0.00000000 5.102041e-03
0.78571429 0.14285714 0.00000000 5.102041e-03
0.78571429 0.21428571 0.00000000 5.102041e-03
0.78571429 0.28571429 0.00000000 5.102041e-03
0.78571429 0.35714286 0.00000000 5.102041e-03
0.78571429 0.42857143 0.00000000 5.102041e-03
0.78571429 0.50000000 0.00000000 5.102041e-03
0.78571429 0.57142857 0.00000000 5.102041e-03
0.78571429 0.64285714 0.00000000 5.102041e-03
0.78571429 0.71428571 0.00000000 5.102041e-03
0.78571429 0.78571429 0.00000000 5.102041e-03
0.78571429 0.85714286 0.00000000 5.102041e-03
0.78571429 0.92857143 0.00000000 5.102041e-03
0.85714286 0.00000000 0.00000000 5.102041e-03
0.85714286 0.07142857 0.00000000 5.102041e-03
0.85714286 0.14285714 0.00000000 5.102041e-03
0.85714286 0.21428571 0.00000000 5.102041e-03
0.85714286 0.28571429 0.00000000 5.102041e-03
0.85714286 0.35714286 0.00000000 5.102041e-03
0.85714286 0.42857143 0.00000000 5.102041e-03
0.85714286 0.50000000 0.00000000 5.102041e-03
0.85714286 0.57142857 0.00000000 5.102041e-03
0.85714286 0.64285714 0.00000000 5.102041e-03
0.85714286 0.71428571 0.00000000 5.102041e-03
0.85714286 0.78571429 0.00000000 5.102041e-03
0.85714286 0.85714286 0.00000000 5.102041e-03
0.85714286 0.92857143 0.00000000 5.102041e-03
0.92857143 0.00000000 0.00000000 5.102041e-03
0.92857143 0.07142857 0.00000000 5.102041e-03
0.92857143 0.14285714 0.00000000 5.102041e-03
0.92857143 0.21428571 0.00000000 5.102041e-03
0.92857143 0.28571429 0.00000000 5.102041e-03
0.92857143 0.35714286 0.00000000 5.102041e-03
0.92857143 0.42857143 0.00000000 5.102041e-03
0.92857143 0.50000000 0.00000000 5.102041e-03
0.92857143 0.57142857 0.00000000 5.102041e-03
0.92857143 0.64285714 0.00000000 5.102041e-03
0.92857143 0.71428571 0.00000000 5.102041e-03
0.92857143 0.78571429 0.00000000 5.102041e-03
0.92857143 0.85714286 0.00000000 5.102041e-03
0.92857143 0.92857143 0.00000000 5.102041e-03

CELL_PARAMETERS bohr
7.29783010 0.0000000 0.0000000
-3.6489150500 6.32010625 0.0000000
0.0000000 0.0000000 17.98502514



:::::::::::::::::::::::::::::epw.in :::::::::::::::::::::::::::;


--
&inputepw
prefix = 'si',
amass(1) = 28.0855
outdir = './'

elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

epwwrite = .true.
epwread = .false.

efermi_read = .true.
fermi_energy = -0.9877 !ev


nbndsub = 8 !! Number of wannier functions to utilize.
!nbndskip = 0

wannierize = .true.
num_iter = 50000 !!!! keep this high, more iteration are needed some time to converge spread
dis_win_max = 17.0d0
dis_win_min = -25
dis_froz_max = -1.5d0
dis_froz_min = -2.5d0
proj(1) = 'si:sp3'



wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0 0.0 0.0 M 0.5 -0.5 0.0'
wdata(4) = 'M 0.5 -0.5 0.0 K 0.667 -0.333 0.0'
wdata(5) = 'K 0.667 -0.333 0.00 G 0.00 0.0 0.0'
!wdata(6) = 'G 0.0 0.0 0.0 A 0.0 0.0 0.5'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = xmgr'
wdata(8)='guiding_centres=T'
wdata(9)='num_print_cycles = 50'
wdata(10)='conv_window = 3'
wdata(11)='dis_num_iter = 100000'
wdata(12)='dis_mix_ratio = 0.5d0'
wdata(13)='dis_conv_tol=1e-10',
wdata(14)='dis_conv_window=3',
wdata(15)='conv_tol=1e-14',
wdata(16)='search_shells=50',

iverbosity = 0

elecselfen = .true. !! this flag if true will give u tau


fsthick = 2 ! eV
eptemp = 300.0 ! K


dvscf_dir = '../phonons/save'
filkf = './band.dat'
! nkf1 = 20
! nkf2 = 20
! nkf3 = 1

nqf1 = 14
nqf2 = 14
nqf3 = 1

nk1 = 14
nk2 = 14
nk3 = 1

nq1 = 7
nq2 = 7
nq3 = 1

/
8 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.164957220 0.000000000
0.000000000 0.329914440 0.000000000
0.000000000 0.494871660 0.000000000
0.142857142 0.247435830 0.000000000
0.142857142 0.412393050 0.000000000
0.142857142 0.577350270 0.000000000
0.285714285 0.494871660 0.000000000


::::::::::::::::::::::::::::::::::My pseudo-potential is :::::::::::::::::::

https://www.quantum-espresso.org/upf_fi ... mt_fhi.UPF


Mon Mar 25, 2019 5:53 am
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