EPW just stops (with no errors)

[eliephys78]

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

[carla.verdi]

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

[eliephys78]

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

[carla.verdi]

Hi,

Can you check that the dvscf_dir is correct?

Cheers
Carla

[eliephys78]

Dear Carla,

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

[sponce]

Hi,

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

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

Sam

[eliephys78]

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

[carla.verdi]

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

[Vahid]

Hello,

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

Code: Select all

 os.system('mkdir save')

at the following location:

Code: Select all

  raise Exception('The value you enter is not an integer!')

os.system('mkdir save')

for iqpt in np.arange(1,nqpt+1):

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

[sponce]

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