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Error in routine readmat_shuffle2 
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post Error in routine readmat_shuffle2
Dear Experts,
I am facing the following error while running epw.in script.

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.06101 -0.02259 10.22492) : 1.05610
( 0.25270 -0.39944 10.23848) : 0.79135
( 0.25236 -0.13937 -9.79683) : 3.74114
( 0.72444 0.13310 10.19427) : 3.18892
( 0.51138 0.00466 10.25318) : 0.73522
( 0.77890 0.11333 -10.16910) : 1.37051

-------------------------------------------------------------------
WANNIER : 14.98s CPU 15.09s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ################
Progress kgmap: ########################################
kmaps : 833.61s CPU 835.84s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 8


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 8
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Frequencies of the matrix for the current q in the star
-0.00000 -0.00000 0.00000 906.86024 1621.35707 1621.35707

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
s frac. trans.

isym = 1 identity

cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )

cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 2 inv. 180 deg rotation - cart. axis [0,0,1]

cryst. s( 2) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )

cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )


isym = 3 180 deg rotation - cryst. axis [1,1,0]

cryst. s( 3) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )

cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )


isym = 4 inv. 180 deg rotation - cryst. axis [1,-1,0]

cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )

cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 5 180 deg rotation - cryst. axis [1,-1,0]

cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )

cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )


isym = 6 inversion

cryst. s( 6) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )

cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )


isym = 7 180 deg rotation - cart. axis [0,0,1]

cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )

cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )


isym = 8 inv. 180 deg rotation - cryst. axis [1,1,0]

cryst. s( 8) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )

cart. s( 8) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )

iq, i, isym, nog, symmo
1 1 1 T T
1 2 2 T T
1 3 3 T T
1 4 4 T T
1 5 5 T T
1 6 6 T T
1 7 7 T T
1 8 8 T T
Estimated size of gmap: ngxx =39449
Frequencies of the matrix for the first q in the star
-0.00000 -0.00000 -0.00000 906.86024 1621.35707 1621.35707
-0.00000 -0.00000 -0.00000 112.43253 201.01585 201.01585
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
0.0000000000 0.0000000000
Frequencies of the matrix for the current q in the star
-0.00000 -0.00000 -0.00000 906.86024 1621.35707 1621.35707


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 2

Number of q in the star = 4
List of q in the star:
1 0.000000000 0.288675135 0.000000000
2 0.250000000 0.144337568 0.000000000
3 -0.250000000 -0.144337568 0.000000000
4 0.000000000 -0.288675135 0.000000000

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

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

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

I have taken the q points from ph.out directly.Please help me to resolve this error.

Thanks and regards,
Anindya Bose
Research Fellow,
IIIT ALLAHABAD


Mon Jul 30, 2018 8:05 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post Re: Error in routine readmat_shuffle2
Dear Experts,
Here I have mentioned my input scripts.
--
&inputepw
prefix = 'Graphene',
amass(1) = 12.0107
outdir = './'

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

nbndsub = 6
nbndskip = 0
wannierize = .true.
num_iter = 300
iprint = 2
dis_win_max = 11.8
dis_froz_max= 0.7
proj(1) = 'C:sp2'
system_2d = .true.

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'

iverbosity = 1

elecselfen = .true.
phonselfen = .true.
a2f = .true.

parallel_k = .true.
parallel_q = .false.

fsthick = 20 ! eV
eptemp = 300 ! K
degaussw = 0.025 ! eV
degaussq = 0.05 ! meV

dvscf_dir = './save'
filukk = './Graphene.ukk'

nk1 = 4
nk2 = 4
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1

nqf1 = 20
nqf2 = 20
nqf3 = 1

nkf1 = 20
nkf2 = 20
nkf3 = 1

/
4 cartesian
0.000000000 0.000000000 0.000000000 0.250000000
0.000000000 0.288675135 0.000000000 0.250000000
0.000000000 -0.577350269 0.000000000 0.250000000
0.250000000 0.433012702 0.000000000 0.250000000

Thanks and regards,
Anindya Bose


Mon Jul 30, 2018 8:11 am
Profile E-mail
Site Admin
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 569
University: Oxford
Post Re: Error in routine readmat_shuffle2
Hello,

Depending on your version of EPW, you do not need the weights for the q-points in the epw.in input.

In principle the error is indeed related to the fact that the q-point read from dvscf is not the same as the one you inputed in the epw.in.

It could be a rounding error though. However really make sure that you got the one from ph.out that is the same that you are using in the "save" folder. You can also look at the "dyn" file since they contain the q-point as well.

Best wishes,
Samuel

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


Mon Jul 30, 2018 10:02 pm
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