EPW Forum

Dear Dr. Samuel Ponc ,
Please suggest me a way to solve this error.

Thanks and regards,
Anindya Bose
JRF,IIIT ALLAHABAD

Dear Anindya Bose,

There seems to be a clear problem with the Wannierization step.
The spread is very large and so large in one case that you have "****".

You should look into the file PREFIX.wout

Presumably, your Wannier windows are not correct or your inital wannier projections.

Best wishes,
Samuel

Dear Dr Samuel,
One more thing I need to know, I made my phonon data using 4 core/pool and made the scf ,nscf and epw calculation in 1core/pool(parallel processing), can it be responsible for the Mpi abort prob problem?I am in a dilemma.Should I focus on wannier spreading part only?

Thanks and regards,
Anindya Bose

Dear Dr Samuel,
This time I have reduced the wannier spreading but the MPI abort issue is still happening.


``:oss/
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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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 18May2018 at 10:40:30

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 4 processors

MPI processes distributed on 1 nodes
K-points division: npool = 4

Reading data from directory:
./Graphene.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 : 1.64s CPU 1.89s WALL

EPW : 15.24s CPU 15.61s 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 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):

( 0.46844 -0.09466 -3.57021) : 24.22644
( -0.47839 0.15998 -0.01932) : 36.02197
( -0.11841 0.08959 9.33149) : 25.06289
( 0.37295 0.23835 6.93453) : 28.98190
( 0.15774 -0.11417 4.01886) : 34.74056
( 0.03810 0.00060 -8.18119) : ********
( 0.03446 -0.16754 -6.69726) : 29.97799
( 0.10902 -0.09074 -0.26708) : 26.39544

-------------------------------------------------------------------
WANNIER : 264.38s CPU 298.43s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 517.06s CPU 525.48s 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.
--------------------------------------------------------------------------

Any help in this regard will be highly needed.

Thanks and regards,
Anindya Bose

Dear Dr. Samuel Ponc ,
I am really unable to understand why and how the MPI error is coming, please suggest me a way through which I can rectify this error.Should I do calculate the phonon data & scf,nscf,epw script using same number of core/pool(i.e parallel processing) or I should do the whole calculation serially for the beginning or anything else.I will be waiting for your response.

Thanks and regards,
Anindya Bose

Dear Anindya Bose,

At this point, I would recommend you to try running the EPW tests. If that is not working, then there is a problem with your installation.

You can run for example q-e/test-suite/epw_base

Best wishes,
Samuel