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p2y is not working for QE-6.4.1
Posted: Mon Feb 10, 2020 12:20 am
by abhirupp
Dear Yambo users, developers,
I have been trying to use the latest version of Yambo with Quantum Espresso 6.4.1 for some simple calculations, however, when I tried to create the database from the QE outputs for the "hBN" example given in Yambo package I get the following error:
Code: Select all
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_open_read (iotk_files.F:663)
# CVS Revision: 1.20
# unit
file=
binary=F
iostat=43
I am not sure I am correctly understanding what these error means, but, I can guess that for some reason Yambo is unable to read the output files of QE. If so, I wonder why that happened since I compiled
Yambo directing towards the "iotk" of the compiled QE.
Thanks for your help.
Best,
Abhirup
Re: p2y is not working for QE-6.4.1
Posted: Mon Feb 10, 2020 9:29 am
by andrea.ferretti
Dear Abhirup,
thanks for writing. Can you post some more info about the problem ? (eg the complete output/log of p2y, and possibly a QE scf+nscf
input files showing the crash). Having also the yambo config.log file will surely help.
best
Andrea
Re: p2y is not working for QE-6.4.1
Posted: Mon Feb 10, 2020 3:25 pm
by abhirupp
Here is the output of the p2y
Code: Select all
__ __ ______ ____ _____
/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/
<---> DBs path set to .########################################################################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_open_read (iotk_files.F:663)
# CVS Revision: 1.20
# unit
file=
binary=F
iostat=43
########################################################################################################################
hBN_scf.in
Code: Select all
&control
calculation='relax',
prefix='hBN',
restart_mode='from_scratch'
pseudo_dir = '.'
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,
nbnd = 50
/
&electrons
electron_maxstep = 100
! conv_thr = 1.0e-8
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
B 10 b_srl_gga.upf
N 14 n_srl_gga.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
hBN_nscf.in
Code: Select all
&control
calculation='nscf',
prefix='hBN',
pseudo_dir = '.'
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_srl_gga.upf
N 14 n_srl_gga.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
Attached here are the yambo config.log file.
Re: p2y is not working for QE-6.4.1
Posted: Mon Feb 10, 2020 4:32 pm
by andrea.ferretti
It seems iotk is not even able to find the file data-file-schema.xml produced by QE.
In which folder are you running ? (p2y should be run from within the $prefx.save folder produced by QE).
Moreover: are the scf and nscf calculations properly converged and terminated ?
I am trying to reproduce your problem. Nevertheless, since this may well be related to the pseudopotential files I'd need
you to provide the very same psps you have been using. Can you post also:
B 10 b_srl_gga.upf
N 14 n_srl_gga.upf
?
Andrea
Re: p2y is not working for QE-6.4.1
Posted: Tue Feb 11, 2020 7:27 am
by abhirupp
Hello,
Thank you very much for your response.
I applied p2y inside the $prefix.save directory.
Attached here is the pp files
Thanks again
Abhirup
Re: p2y is not working for QE-6.4.1
Posted: Tue Feb 18, 2020 4:38 pm
by abhirupp
Hello,
Can anyone please help me out with the problem?
Best,
Abhirup
Re: p2y is not working for QE-6.4.1
Posted: Thu Feb 20, 2020 11:38 am
by andrea.ferretti
Dear Abhirup,
sorry for the delay. I have run your input but I was not able to reproduce the problem.
Your inputs seem to run properly in my case.
I ve have checked:
qe-6.4.1 + yambo 4.5
qe-6.4.1 + yambo devel (not released yet)
qe-6.5 + yambo 4.5
qe-6.5 + yambo devel
What I did is the following:
pw.x < scf.in > scf.out
pw.x < nscf.in > nscf.out
cd $prefix.save
p2y
either iotk is not properly linked or miscomputed in your case, or some of the above paths are wrong
take care
Andrea