[QE-users] wavefunctions file

[Offermans Willem]

Dear Paolo and Quantum Espresso friends,

I'm running Quantum Espresso with ASE and IOSocketCalculator.
Probably or obviously, this puts pw.x into a “driver” mode. Probably
you know better than I do. To me “driver” mode means something
like client—server interaction. The client asks for information, the
server provides. Though I’m a bit confused about the exact meaning of
driver — executor terminology, but maybe you can enlighten us.

Nothing or no one told me that this is not thoroughly tested.

The top of the output file does not give any indication of any alertness:

<snip>
     Program PWSCF v.6.4.1 starts on 17Mar2020 at  9:41:56

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Serial version
     Waiting for input...
     Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file Pt.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  6S 5D renormalized
               file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
               file O.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
               file H.pbesol-kjpaw_psl.0.1.UPF: wavefunction(s)  1S renormalized
     Message from routine setup:
     DEPRECATED: symmetry with ibrav=0, use correct ibrav instead

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        3205    1069    301               474415    91257   13917
…
</snip>

No info about experimental DRIVER mode is in the top output lines.

Yep, I can confirm that it is the end of the file.
The last file is:

Writing output data file pwscf.save/

It might be that something went wrong.
As I wrote, 3 files are present in pwscf.save,
but no wf*.dat files.

How can we debug it?

A workaround might be NOT to run Quantum Espresso in “driver” mode,
but this adds again another handling to an already extensive workflow.
I would like to keep it as simple and concised as possible.




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 17 Mar 2020, at 15:05, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:

On Tue, Mar 17, 2020 at 2:35 PM Offermans Willem <willem.offermans at vito.be<mailto:willem.offermans at vito.be>> wrote:
The output file (pd.pwo) ends with:

<snip>
….
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress

are you running pw.x in "driver" mode?  this is a rather special feature that is not thoroughly tested

     Writing output data file pwscf.save/
</snip>

is this the end of file? nothing else? something went wrong while writing.

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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