p2y is not working for QE-6.4.1

[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

[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

[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.

[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

[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

[abhirupp]

Hello,

Can anyone please help me out with the problem?

Best,
Abhirup

[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