EPW Forum

Dear all,

I am performing some calculations using EPW..However the code stops with no error messages. Could anything wrong in the input be the problem? The output is:

"S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, http://arxiv.org/abs/1604.03525


Program EPW v.4.0.0 starts on 30May2016 at 7:53:43

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 & OpenMP), running on 16 processor cores
Number of MPI processes: 16
Threads/MPI process: 1
K-points division: npool = 4
R & G space division: proc/nbgrp/npool/nimage = 4
.
.
.
.
PseudoPot. # 1 for S read from file:
/home/eamoujaes/espresso-5.4.0/pseudo/S.pbe-mt_fhi.UPF
MD5 check sum: 9d85cb37c5633dc3994b8a661afe2c6b
Pseudo is Norm-conserving, Zval = 6.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 501 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3

PseudoPot. # 2 for Mo read from file:
/home/eamoujaes/espresso-5.4.0/pseudo/Mo.pbe-mt_fhi.UPF
MD5 check sum: 1965d53d7b400fcda46ba8f83a133bc5
Pseudo is Norm-conserving, Zval = 6.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 541 points, 3 beta functions with:
l(1) = 0
l(2) = 2
l(3) = 3
EPW : 4.86s CPU 7.99s WALL "

My input is :

&inputepw
prefix = 'mos2',
amass(1) = 32.07
amass(2) = 95.94
outdir='/fefs1/physics/eamoujaes/MoS2/epw/OUT/'

elph = .true.
kmaps = .false.
epbwrite = .true.
ephwrite = .true.

parallel_k = .true.
parallel_q = .false.

nbndsub = 11
nbndskip = 0

wannierize = .true.
num_iter = 300
proj(1) = 'S:p'
proj(2) = 'Mo:d'
dis_froz_min = -8.0d0
dis_froz_max = 3.0d0


iverbosity = 0
degaussq=0.5

elinterp = .true.
phinterp = .true.

tshuffle2 = .true.
tphases = .false.

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

fsthick = 1
eptemp = 300
degaussw = 0.15



dvscf_dir ='/fefs1/physics/eamoujaes/MoS2/phonons/save'

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 6
nq2 = 6
nq3 = 6


nqf1 = 12
nqf2 = 12
nqf3 = 12
nkf1 = 12
nkf2 = 12
nkf3 = 12
/
28 cartesian
0.0000000 0.0000000 0.0000000 1.0
0.0000000 0.0000000 0.0256410 1.0
0.0000000 0.0000000 0.0512820 1.0
0.0000000 0.0000000 -0.0769231 1.0
0.0000000 0.1924501 0.0000000 1.0
0.0000000 0.1924501 0.0256410 1.0
0.0000000 0.1924501 0.0512820 1.0
0.0000000 0.1924501 -0.0769231 1.0
0.0000000 0.3849002 0.0000000 1.0
0.0000000 0.3849002 0.0256410 1.0
0.0000000 0.3849002 0.0512820 1.0
0.0000000 0.3849002 -0.0769231 1.0
0.0000000 -0.5773503 0.0000000 1.0
0.0000000 -0.5773503 0.0256410 1.0
0.0000000 -0.5773503 0.0512820 1.0
0.0000000 -0.5773503 -0.0769231 1.0
0.1666667 0.2886751 0.0000000 1.0
0.1666667 0.2886751 0.0256410 1.0
0.1666667 0.2886751 0.0512820 1.0
0.1666667 0.2886751 -0.0769231 1.0
0.1666667 0.4811252 0.0000000 1.0
0.1666667 0.4811252 0.0256410 1.0
0.1666667 0.4811252 0.0512820 1.0
0.1666667 0.4811252 -0.0769231 1.0
0.3333333 0.5773503 0.0000000 1.0
0.3333333 0.5773503 0.0256410 1.0
0.3333333 0.5773503 0.0512820 1.0
0.3333333 0.5773503 -0.0769231 1.0

N.B: I am using same input as EPW-3.0.0.

Regards

Hi,

It looks like you are using nproc=16 and npool=4, however nproc needs to be same as npool when you run EPW (and also the nscf calculation).

As a further suggestion, there is currently a bug that is going to be fixed when you run with outdir different from the current dir - so please also change outdir to './'

Best
Carla

Dear Carla,

thanks for your help and time. I knew that number of pools must be equal to number of nodes. It just slipped off my mind. I have done this change but now another error occured:

-------------------------------------------------------------------
WANNIER : 432.20s CPU 439.60s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 335.56s CPU 335.70s WALL ( 1 calls)
Symmetries of bravais lattice: 24
Symmetries of crystal: 12

I remember I ran this on EPW-3.0.0 and I did not get this error.

regards

Hi,

Can you check that the dvscf_dir is correct?

Cheers
Carla

Dear Carla,

The dvscf_dir is correct and points to the folder where the .dyn and the .dvscf files reside.

Hi,

What is the error your are referring to in your last post?

The calculation stops after "Symmetries of crystal: 12" ?

Sam

Hello,

yes the code just stops after this line with no further calculations. I did not have this problem on EPW-3.0.0 running the same input.

Thanks

Hi,

The content of the 'dvscf_dir' folder has changed a bit between EPW-3 and 4, and now there should also be a subdir containing the pattern files from the PH calculation (the right way to extract everything is for example in the pp.py script in the diamond/phonons/ example. Is the content of your save folder correct?

Best
Carla

Hello,

I think in the diamond/phonons folder, the following line should be added to pp.py :



at the following location:



Otherwise, you need to manually copy the files for q=1 to the save folder. The tests folder have this line in pp.py.

Cheers,

Vahid

Dear Vahid,

Thank you for reporting it.

I had done that for some of the examples and tests but obviously forgot some ..

Its now corrected.

Best,

Samuel