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Sudden termination of epw script 
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 16
University: IIIT Allahabad
Post Sudden termination of epw script
Dear Sir,
I am getting the following error
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------
The job is terminated suddenly after 30 min of calculation, please suggest why this is happening.How can I resolve that.

Thanks and regards,
Anindya Bose
JRF,IIIT ALLAHABAD


Fri May 11, 2018 9:39 am
Profile E-mail
Site Admin
User avatar

Joined: Wed Jan 13, 2016 7:25 pm
Posts: 454
University: Oxford
Post Re: Sudden termination of epw script
Hello,

I'm afraid I cannot help you with that amount of information (It just says that MPI crashed).

Was there any other messages ? What is the input files etc ?

Best wishes,
Samuel

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


Sat May 12, 2018 12:07 pm
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 16
University: IIIT Allahabad
Post Re: Sudden termination of epw script
Please find my files,

--
&inputepw
prefix = 'calc',
amass(1) = 12.0107
outdir = './'
dvscf_dir = './save'

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

nbndsub = 12
nbndskip = 0
wannierize = .true.
num_iter = 300
dis_win_max = 18
dis_win_min = -3
proj(1) = 'random'
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 0.50'
wdata(5) = 'K 0.33 0.33 0.50 G 0.00 0.00 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'

iverbosity = 1

elecselfen = .false.
phonselfen = .true.
a2f = .true.
delta_approx= .true.

parallel_k = .true.
parallel_q = .false.

fsthick = 1 ! eV
eptemp = 0.075 ! K
degaussw = 0.05 ! eV

nk1 = 8
nk2 = 8
nk3 = 1

nq1 = 8
nq2 = 8
nq3 = 1

nqf1 = 16
nqf2 = 16
nqf3 = 1

nkf1 = 16
nkf2 = 16
nkf3 = 1

/
34 cartesian
0.000000000 0.000000000 0.000000000 0.029411764
0.000000000 0.144337567 0.000000000 0.029411764
0.000000000 0.288675135 0.000000000 0.029411764
0.000000000 0.433012702 0.000000000 0.029411764
0.000000000 -0.577350269 0.000000000 0.029411764
0.125000000 0.072168784 0.000000000 0.029411764
0.125000000 0.216506351 0.000000000 0.029411764
0.125000000 0.360843918 0.000000000 0.029411764
0.125000000 0.505181486 0.000000000 0.029411764
0.125000000 -0.505181486 0.000000000 0.029411764
0.125000000 -0.360843918 0.000000000 0.029411764
0.125000000 -0.216506351 0.000000000 0.029411764
0.125000000 -0.072168784 0.000000000 0.029411764
0.250000000 0.144337567 0.000000000 0.029411764
0.250000000 0.288675135 0.000000000 0.029411764
0.250000000 0.433012702 0.000000000 0.029411764
0.250000000 0.577350269 0.000000000 0.029411764
0.250000000 -0.433012702 0.000000000 0.029411764
0.250000000 -0.288675135 0.000000000 0.029411764
0.250000000 -0.144337567 0.000000000 0.029411764
0.250000000 0.000000000 0.000000000 0.029411764
0.375000000 0.216506351 0.000000000 0.029411764
0.375000000 0.360843918 0.000000000 0.029411764
0.375000000 0.505181486 0.000000000 0.029411764
0.375000000 0.649519053 0.000000000 0.029411764
0.375000000 -0.360843918 0.000000000 0.029411764
0.375000000 -0.216506351 0.000000000 0.029411764
0.375000000 -0.072168784 0.000000000 0.029411764
0.375000000 0.072168784 0.000000000 0.029411764
-0.500000000 -0.288675135 0.000000000 0.029411764
-0.500000000 -0.144337567 0.000000000 0.029411764
-0.500000000 0.000000000 0.000000000 0.029411764
-0.500000000 0.144337567 0.000000000 0.029411764
-0.500000000 -0.866025404 0.000000000 0.029411764



Output:

``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`

S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
http://dx.doi.org/10.1016/j.cpc.2016.07.028


Program EPW v.4.1.0 (svn rev. 13079) starts on 11May2018 at 15:24: 6

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 1 processors

Reading data from directory:
./calc.save

Info: using nr1, nr2, nr3 values from input

Info: using nr1, nr2, nr3 values from input

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 199 173243 173243 44067


--

bravais-lattice index = 4
lattice parameter (a_0) = 4.6487 a.u.
unit-cell volume = 1793.4220 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PZ ( 1 1 0 0 0 0)


celldm(1)= 4.64873 celldm(2)= 0.00000 celldm(3)= 20.61341
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 20.6134 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.0485 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.24555 -0.14375 10.30671 )
2 C 12.0117 tau( 2) = ( 0.74359 0.14378 10.30671 )

2 Sym.Ops. (with q -> -q+G )

s frac. trans.
isym = 1 \00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00
cryst. s( 1) = ( 0 0 0 )
( 0 0 0 )
( 0 0 0 )

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


This transformation sends q -> -q+G
isym = 2 identity
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 )


G cutoff = 175.1694 ( 173243 G-vectors) FFT grid: ( 27, 27,576)
number of k points= 64 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.7216878 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 1.0103630 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.6495191 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.7938566 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.9381942 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 1.0825318 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.8660254 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 1.1547005 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.7938566 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.9381942 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 1.0825318 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 1.2268693 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.4330127 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.7216878 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 1.0103630 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 1.2990381 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.3608439 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.5051815 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.6495191 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.7938566 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.9381942 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 1.0825318 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 1.2268693 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 1.3712069 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.5773503 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.8660254 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 1.1547005 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 1.4433757 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.5051815 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.6495191 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.7938566 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.9381942 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 1.0825318 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 1.2268693 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 1.3712069 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 1.5155445 0.0000000), wk = 0.0312500

cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.6250000 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.7500000 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 0.8750000 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.6250000 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 0.8750000 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.6250000 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 0.7500000 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 0.8750000 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 0.6250000 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 0.8750000 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.1250000 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.2500000 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.3750000 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.5000000 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 0.6250000 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 0.7500000 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 0.8750000 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 -0.0000000 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.1250000 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.3750000 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 0.6250000 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 0.8750000 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.1250000 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.2500000 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.3750000 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 0.5000000 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 0.6250000 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 0.7500000 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 0.8750000 0.0000000), wk = 0.0312500

PseudoPot. # 1 for C read from file:
./C_PZ_r.oncvpsp.upf
MD5 check sum: 8244e5e5a9dbe7466d722c8d0ea51c4b
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1234 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 2.40s CPU 2.71s WALL

EPW : 16.38s CPU 16.84s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 8 x 8 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.99756 0.56682 0.96592) : l = 0 mr = 1
( 0.74793 0.36739 0.48064) : l = 0 mr = 1
( 0.07375 0.00536 0.34708) : l = 0 mr = 1
( 0.34224 0.21795 0.13316) : l = 0 mr = 1
( 0.90052 0.38677 0.44548) : l = 0 mr = 1
( 0.66193 0.01611 0.65085) : l = 0 mr = 1
( 0.64641 0.32299 0.85569) : l = 0 mr = 1
( 0.40129 0.20687 0.96854) : l = 0 mr = 1
( 0.59840 0.67298 0.45688) : l = 0 mr = 1
( 0.33002 0.10038 0.75545) : l = 0 mr = 1
( 0.60569 0.71905 0.89733) : l = 0 mr = 1
( 0.65823 0.15072 0.61231) : l = 0 mr = 1

- Number of bands is ( 20)
- Number of wannier functions is ( 12)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode

AMN calculated

MMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
MMN calculated

Running Wannier90

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

( 0.68817 0.42553 0.11348) : 25.29240
( 0.45959 0.30642 8.93575) : 28.73798
( 0.05602 0.02147 6.37393) : 8.70118
( 0.17073 -0.05404 3.58442) : 13.81033
( 0.78277 0.27736 8.78683) : 10.43781
( 0.70148 -0.16154 -7.01077) : 11.05455
( 0.59255 0.35854 -3.69867) : 15.04698
( -0.14234 -0.10684 1.25078) : 20.42928
( 0.47127 0.45903 9.87558) : 8.05833
( 0.22983 0.05175 -5.41178) : 13.20178
( 0.09220 0.64808 -1.97856) : 11.81110
( 0.59461 0.22517 -9.24987) : 6.44124

-------------------------------------------------------------------
WANNIER : 820.16s CPU 822.80s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------


Sun May 13, 2018 7:51 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 16
University: IIIT Allahabad
Post Re: Sudden termination of epw script
Dear Sir,
I have shared my files above, please help me to solve this problem.

Thanks and regards,
Anindya Bose


Mon May 14, 2018 7:17 am
Profile E-mail

Joined: Fri Apr 08, 2016 11:02 pm
Posts: 72
Post Re: Sudden termination of epw script
The wannier spreads seem too large. I find it easier to first do the Wannier analysis with the Wannier code before running EPW.

This, however, may not be the cause of the crash.

Cheers,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada


Mon May 14, 2018 10:28 am
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 16
University: IIIT Allahabad
Post Re: Sudden termination of epw script
Dear EPW experts,
Please suggest me a way to resolve this problem.

Thanks and regards,
Anindya Bose
JRF,IIIT ALLAHABAD


Mon May 14, 2018 11:27 am
Profile E-mail
Site Admin
User avatar

Joined: Wed Jan 13, 2016 7:25 pm
Posts: 454
University: Oxford
Post Re: Sudden termination of epw script
Hello,

The first thing I would do is to try using the most recent version of QE and EPW.
You can download EPW4.3.1 at http://epw.org.uk/Main/DownloadAndInstall

The Wannier spread indeed seems too large for good interpolation but it should not make the code crash.

Note that some bugs have been corrected and that it might work simply by using version 4.3.1.

Best wishes,
Samuel

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


Mon May 14, 2018 4:23 pm
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 16
University: IIIT Allahabad
Post Re: Sudden termination of epw script
Dear Sir,
I have used Qe.6.2.1 and latest version of epw and after running this calculation I am getting the same MPI abort issue, here I have shared the output


``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`

S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
http://dx.doi.org/10.1016/j.cpc.2016.07.028


Program EPW v.4.1.0 (svn rev. 13079) starts on 15May2018 at 12:32: 3

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 4 processors
K-points division: npool = 4

Reading data from directory:
./calc.save

Info: using nr1, nr2, nr3 values from input

Info: using nr1, nr2, nr3 values from input

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 199 173243 173243 44067


--

bravais-lattice index = 4
lattice parameter (a_0) = 4.6487 a.u.
unit-cell volume = 1793.4220 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PZ ( 1 1 0 0 0 0)


celldm(1)= 4.64873 celldm(2)= 0.00000 celldm(3)= 20.61341
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 20.6134 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.0485 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.24555 -0.14375 10.30671 )
2 C 12.0117 tau( 2) = ( 0.74359 0.14378 10.30671 )

2 Sym.Ops. (with q -> -q+G )

s frac. trans.
isym = 1 \00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00
cryst. s( 1) = ( 0 0 0 )
( 0 0 0 )
( 0 0 0 )

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


This transformation sends q -> -q+G
isym = 2 identity
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 )


G cutoff = 175.1694 ( 173243 G-vectors) FFT grid: ( 27, 27,576)
number of k points= 64 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.7216878 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 1.0103630 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.6495191 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.7938566 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.9381942 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 1.0825318 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.8660254 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 1.1547005 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.7938566 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.9381942 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 1.0825318 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 1.2268693 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.4330127 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.7216878 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 1.0103630 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 1.2990381 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.3608439 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.5051815 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.6495191 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.7938566 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.9381942 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 1.0825318 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 1.2268693 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 1.3712069 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.5773503 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.8660254 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 1.1547005 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 1.4433757 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.5051815 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.6495191 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.7938566 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.9381942 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 1.0825318 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 1.2268693 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 1.3712069 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 1.5155445 0.0000000), wk = 0.0312500

cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.6250000 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.7500000 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 0.8750000 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.6250000 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 0.8750000 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.6250000 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 0.7500000 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 0.8750000 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 0.6250000 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 0.8750000 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.1250000 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.2500000 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.3750000 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.5000000 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 0.6250000 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 0.7500000 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 0.8750000 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 -0.0000000 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.1250000 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.3750000 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 0.6250000 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 0.8750000 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.1250000 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.2500000 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.3750000 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 0.5000000 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 0.6250000 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 0.7500000 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 0.8750000 0.0000000), wk = 0.0312500

PseudoPot. # 1 for C read from file:
./C_PZ_r.oncvpsp.upf
MD5 check sum: 8244e5e5a9dbe7466d722c8d0ea51c4b
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1234 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 2.55s CPU 2.90s WALL

EPW : 15.62s CPU 17.43s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 8 x 8 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.99756 0.56682 0.96592) : l = 0 mr = 1
( 0.74793 0.36739 0.48064) : l = 0 mr = 1
( 0.07375 0.00536 0.34708) : l = 0 mr = 1
( 0.34224 0.21795 0.13316) : l = 0 mr = 1
( 0.90052 0.38677 0.44548) : l = 0 mr = 1
( 0.66193 0.01611 0.65085) : l = 0 mr = 1
( 0.64641 0.32299 0.85569) : l = 0 mr = 1
( 0.40129 0.20687 0.96854) : l = 0 mr = 1
( 0.59840 0.67298 0.45688) : l = 0 mr = 1
( 0.33002 0.10038 0.75545) : l = 0 mr = 1
( 0.60569 0.71905 0.89733) : l = 0 mr = 1
( 0.65823 0.15072 0.61231) : l = 0 mr = 1

- Number of bands is ( 20)
- Number of wannier functions is ( 12)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 64 in 4 pools
1 of 16 on ionode
2 of 16 on ionode
3 of 16 on ionode
4 of 16 on ionode
5 of 16 on ionode
6 of 16 on ionode
7 of 16 on ionode
8 of 16 on ionode
9 of 16 on ionode
10 of 16 on ionode
11 of 16 on ionode
12 of 16 on ionode
13 of 16 on ionode
14 of 16 on ionode
15 of 16 on ionode
16 of 16 on ionode

AMN calculated

MMN
k points = 64 in 4 pools
1 of 16 on ionode
2 of 16 on ionode
3 of 16 on ionode
4 of 16 on ionode
5 of 16 on ionode
6 of 16 on ionode
7 of 16 on ionode
8 of 16 on ionode
9 of 16 on ionode
10 of 16 on ionode
11 of 16 on ionode
12 of 16 on ionode
13 of 16 on ionode
14 of 16 on ionode
15 of 16 on ionode
16 of 16 on ionode
MMN calculated

Running Wannier90

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

( 0.68817 0.42553 0.11348) : 25.29240
( 0.45959 0.30642 8.93575) : 28.73798
( 0.05602 0.02147 6.37393) : 8.70118
( 0.17073 -0.05404 3.58442) : 13.81033
( 0.78277 0.27736 8.78683) : 10.43781
( 0.70148 -0.16154 -7.01077) : 11.05455
( 0.59255 0.35854 -3.69867) : 15.04698
( -0.14234 -0.10684 1.25078) : 20.42928
( 0.47127 0.45903 9.87558) : 8.05833
( 0.22983 0.05175 -5.41178) : 13.20178
( 0.09220 0.64808 -1.97856) : 11.81110
( 0.59461 0.22517 -9.24987) : 6.44124

-------------------------------------------------------------------
WANNIER : 291.09s CPU 297.80s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 518.79s CPU 531.35s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 2
--------------------------------------------------------------------------
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.
--------------------------------------------------------------------------

Please suggest me a way to resolve this issue. Is there any error in my epw.in core? I have even placed the phonon data in proper path and even nscf data too.I don't understand why this problem is happening.Please help me, I am very much worried with this.

Thanks and regards,
Anindya Bose


Tue May 15, 2018 7:34 am
Profile E-mail

Joined: Fri Apr 08, 2016 11:02 pm
Posts: 72
Post Re: Sudden termination of epw script
Samuel suggested that you use the latest EPW-4.3.1 but your latest output still uses EPW-4.1.0.

Cheers,

Vahid


Tue May 15, 2018 6:04 pm
Profile E-mail

Joined: Sat Mar 03, 2018 7:37 am
Posts: 16
University: IIIT Allahabad
Post Re: Sudden termination of epw script
Dear Sir,
This time the calculation is done by epw 4.3.1.Please see the output.The MPI abort issue is still happening.

Output:

``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`

S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)


Program EPW v.4.3.0 (svn rev. 14038) starts on 16May2018 at 13:15:46

This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 1 processors

MPI processes distributed on 1 nodes

Reading data from directory:
./calc.save/

IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 199 173243 173243 44067


--

bravais-lattice index = 4
lattice parameter (a_0) = 4.6487 a.u.
unit-cell volume = 1793.4220 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PZ ( 1 1 0 0 0 0)


celldm(1)= 4.64873 celldm(2)= 0.00000 celldm(3)= 20.61341
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 20.6134 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.0485 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.24555 -0.14375 10.30671 )
2 C 12.0117 tau( 2) = ( 0.74359 0.14378 10.30671 )

2 Sym.Ops. (with q -> -q+G )

s frac. trans.
isym = 1 \00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00
cryst. s( 1) = ( 0 0 0 )
( 0 0 0 )
( 0 0 0 )

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


This transformation sends q -> -q+G
isym = 2 identity
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 )


G cutoff = 175.1694 ( 173243 G-vectors) FFT grid: ( 27, 27,576)
number of k points= 64 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.7216878 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 1.0103630 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.6495191 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.7938566 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.9381942 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 1.0825318 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.8660254 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 1.1547005 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.7938566 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.9381942 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 1.0825318 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 1.2268693 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.4330127 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.7216878 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 1.0103630 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 1.2990381 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.3608439 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.5051815 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.6495191 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.7938566 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.9381942 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 1.0825318 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 1.2268693 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 1.3712069 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.5773503 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.8660254 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 1.1547005 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 1.4433757 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.5051815 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.6495191 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.7938566 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.9381942 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 1.0825318 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 1.2268693 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 1.3712069 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 1.5155445 0.0000000), wk = 0.0312500

cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.6250000 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.7500000 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 0.8750000 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.6250000 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 0.8750000 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.6250000 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 0.7500000 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 0.8750000 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 0.6250000 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 0.8750000 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.1250000 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.2500000 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.3750000 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.5000000 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 0.6250000 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 0.7500000 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 0.8750000 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 -0.0000000 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.1250000 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.3750000 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 0.6250000 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 0.8750000 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.1250000 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.2500000 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.3750000 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 0.5000000 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 0.6250000 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 0.7500000 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 0.8750000 0.0000000), wk = 0.0312500

PseudoPot. # 1 for C read from file:
./C_PZ_r.oncvpsp.upf
MD5 check sum: 8244e5e5a9dbe7466d722c8d0ea51c4b
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1234 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 1.68s CPU 1.99s WALL

EPW : 15.33s CPU 15.76s WALL

No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 8 x 8 x 1 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.99756 0.56682 0.96592) : l = 0 mr = 1
( 0.74793 0.36739 0.48064) : l = 0 mr = 1
( 0.07375 0.00536 0.34708) : l = 0 mr = 1
( 0.34224 0.21795 0.13316) : l = 0 mr = 1
( 0.90052 0.38677 0.44548) : l = 0 mr = 1
( 0.66193 0.01611 0.65085) : l = 0 mr = 1
( 0.64641 0.32299 0.85569) : l = 0 mr = 1
( 0.40129 0.20687 0.96854) : l = 0 mr = 1

- Number of bands is ( 20)
- Number of wannier functions is ( 8)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode

AMN calculated

MMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
MMN calculated

Running Wannier90

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

( -0.13775 0.02301 -2.70475) : 25.44472
( 1.14655 0.29986 2.85347) : 51.11972
( 0.25231 -0.13970 8.61608) : 26.20148
( 0.18897 0.41762 3.92930) : 24.48132
( 0.57497 0.38825 8.82063) : 50.01951
( 0.23087 0.06336 -7.53322) : ********
( 0.52236 0.17414 -5.46370) : 29.98489
( 0.15333 -0.01150 -0.59463) : 24.00158

-------------------------------------------------------------------
WANNIER : 613.26s CPU 614.57s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

Please help me to resolve this issue.I don't find any way out.

Thanks and regards,
Anindya Bose


Wed May 16, 2018 10:45 am
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