running p2y: "Error in routine qexsd_read_symmetry (2)"

[abdulrafiuraji]

Dear colleagues,

I was using our high performance computing to run one of the examples that comes with the Yambo code.i.e, the hBN. I use the quantum espresso code, version 6.6.
I ran the scf and nscf calculations without problems. I then entered the "hBN.save" directory and invoked:

$exe/p2y

in order to generate the "SAVE" directory. However, i got the error below, without the SAVE file being generated.

Kindly advice.
--------------
WARNING: release_mt library was used but no multi-ep feature was enabled. Please use release library instead.

<---> DBs path set to .
<---> detected QE data format: qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_symmetry (2):
fmt problem
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
Abort(2) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 2) - process 0

----------------------------------------


Abdulrafiu.T Raji, PhD (Physics)
Department of Physics,
College of Science, Engineering & Technology (CSET),
University of South Africa (UNISA),
Pretoria, South Africa.
Tel (office): +27-12-429-4201
Skype: abdulrafiuraji

[Daniele Varsano]

Dear Abdulrafiu.T,
can you please post the nscf qe input file and report which version of yambo code are you using?
Best,
Daniele

[abdulrafiuraji]

Thanks,

Please find the attached 'nscf' input file. I am using this version: "GPL Version 4.5.2".

Thank you.

[andrea.ferretti]

Dear Abdulrafiu.T,

I wasn't able to reproduce your problem.
I have run a scf+nscf calculation using your input file, and then both yambo 4.5.2 and 4.5.3 work in my case, in serial and in parallel
(I have been using gnu 7.3.1 + opnempi 3.0.1). Which compiler / architecture were you using ?

Andrea

[abdulrafiuraji]

Hi Andrea,

Thanks. i have been in communication with our HPC administrator. He offered the following explanation for the problem and your query concerning the platform/architecture:

".....As far as the compiler that was used for the YAMBO that is on the CHPC I made use of intel parallel studio 2020u1 for the compile...."

"...Seems like the QE 6.6 that is on the machine is the development version and has a number of issues, but does have changes required by other users. I have installed another QE 6.6 on the machine which is the stable release...."

Now I can confirm that the code now works, as I was able to go beyond the 'p2y' executable step. I was able to produce the 'SAVE' directory and go beyond that. However, after executing the ~/p2y , i always get the following:

"WARNING: release_mt library was used but no multi-ep feature was enabled. Please use release library instead."

Although, as I said above, I am able to produce the 'SAVE" file and go beyond. Should I be worried about the warning message?

Thank you.

[andrea.ferretti]

Dear Abdulrafiu.T,

this warning is not issued by yambo and comes probably from the compiler/runtime used to build the code
(or from some other piece in the machine software stack). Double check with the sys admin/support, though I think this kind of messages are usually harmless for what concerns the code run and results.

take care
Andrea

[Tasnim]

Hello,

I am also facing this issue. I used qe 7.3 with yambo 4.5.2, openmpi 2021.8, gcc version 11.4.0

How to fix this issue ? I am trying to reproduce the results of on of hBN. I have attached the scf.in ,nscf.in here.

&control
calculation='scf',
prefix='hBN',
restart_mode='from_scratch'
pseudo_dir = '../Pseudos'
wf_collect=.true.
nstep = 200
verbosity = 'high'
/
&system
ibrav = 4,
celldm(1) = 4.716
celldm(3) = 2.582
nat= 4,
ntyp= 2,
force_symmorphic=.true.
ecutwfc = 40,
/
&electrons
electron_maxstep = 100
conv_thr = 1.0e-8
/&control
calculation='nscf',
prefix='hBN',
pseudo_dir = '../Pseudos'
nstep = 200
verbosity = 'high'
wf_collect=.true.
/
&system
ibrav = 4,
celldm(1) = 4.716
celldm(3) = 2.582
nat= 4,
ntyp= 2,
force_symmorphic=.true.
ecutwfc = 40,nbnd = 100
/
&electrons
diago_thr_init=5.0e-6,
diago_full_acc=.true.
electron_maxstep = 100,
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.6
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
B 10 B.pz-vbc.UPF
N 14 N.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
B 0.6666667 0.3333333 0.0000000
N -0.6666667 -0.3333333 0.0000000
B -0.6666667 -0.3333333 0.5000000
N 0.6666667 0.3333333 0.5000000
K_POINTS {automatic}
6 6 2 0 0 0
ATOMIC_SPECIES
B 10 B.pz-vbc.UPF
N 14 N.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
B 0.6666667 0.3333333 0.0000000
N -0.6666667 -0.3333333 0.0000000
B -0.6666667 -0.3333333 0.5000000
N 0.6666667 0.3333333 0.5000000
K_POINTS {automatic}
6 6 2 1 1 1