EPW Forum

Dear developers,

Recently we met a problem when using EPW5.3 on the electron-phonon matrix data calculated by EPW5.0. The error message is listed as follows, and I have attached the epw.in here. Could you please tell me how to fix this problem? Thank you very much!

Best regards,
Hao Zhang


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


Program EPW v.5.3.0 starts on 12Nov2020 at 16:36:30

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 10 processors

MPI processes distributed on 1 nodes
K-points division: npool = 10
Fft bands division: nmany = 1

WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.

Reading supplied temperature list.

------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
Be aware that some consistency checks are therefore not done.
------------------------------------------------------------------------


--

bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)


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

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.0000 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.0000 )


Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)


No symmetry!

G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
number of k points= 0
cart. coord. in units 2pi/a_0
EPW : 0.00s CPU 0.01s WALL

EPW : 0.00s CPU 0.01s WALL


-------------------------------------------------------------------
Using ga2s3.ukk from disk
-------------------------------------------------------------------


Do not need to read .epb files; read .fmt files


Band disentanglement is used: nbndsub = 36
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 73
Number of WS vectors for phonons 73
Number of WS vectors for electron-phonon 73
Maximum number of cores for efficient parallelization 2190
Results may improve by using use_ws == .TRUE.

Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file


Reading interatomic force constants

Read Z* and epsilon
IFC last -0.0005792
Norm of the difference between old and new effective charges: 0.0000001
Norm of the difference between old and new force-constants: 0.0049801
Imposed crystal ASR

Finished reading ifcs


Finished reading Wann rep data from file

===================================================================
Memory usage: VmHWM = 108Mb
VmPeak = 419Mb
===================================================================

Using uniform q-mesh: 32 32 32
Size of q point mesh for interpolation: 32768
Using k-mesh file: ga2s3_band.kpt
WARNING: k-point weigths do not add up to 1 [loadkmesh_para]
Size of k point mesh for interpolation: 17726
Max number of k points per pool: 1774

Fermi energy coarse grid = 5.385118 eV

===================================================================

Fermi energy is read from the input file: Ef = 6.149485 eV

===================================================================

ibndmin = 8 ebndmin = 0.011
ibndmax = 36 ebndmax = 0.890


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ephwann_shuffle (1):
error in MPI_FILE_OPEN
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

Dear plasmon:

Probably, the following change in EPW v5.3 might be the cause of your error.

Excerpt from https://docs.epw-code.org/doc/Releases.html

Change in the file name of prefix.epmatwp (prefix.epmatwp1 changed into prefix.epmatwp)

In addition, I don't know about EPW v5.0, but there might be additional differences between EPW v5.3 and EPW v5.0; some of them might lead to the problem even though they wouldn't lead to the run-time error.
I would suggest you to at least look at the history of all changes, in particular incompatible ones, listed at https://docs.epw-code.org/doc/Releases.html .

Sincerely,

H. Lee

Thank you very much! It works!

hlee wrote: ↑Thu Nov 12, 2020 1:14 pm Dear plasmon:

Probably, the following change in EPW v5.3 might be the cause of your error.

Excerpt from https://docs.epw-code.org/doc/Releases.html

Change in the file name of prefix.epmatwp (prefix.epmatwp1 changed into prefix.epmatwp)

In addition, I don't know about EPW v5.0, but there might be additional differences between EPW v5.3 and EPW v5.0; some of them might lead to the problem even though they wouldn't lead to the run-time error.
I would suggest you to at least look at the history of all changes, in particular incompatible ones, listed at https://docs.epw-code.org/doc/Releases.html .

Sincerely,

H. Lee

Could you tell me how to deal with this problem?