[ase-users] ase-users Digest, Vol 140, Issue 8
Maxime Van den Bossche
maxime.cp.vandenbossche at gmail.com
Tue Feb 18 21:59:23 CET 2020
Hi Oscar,
With the runscript you provided, I could reproduce the behaviour you got
and I was also a bit puzzled at first. Then I noticed a subtle typo: it
should
be "ps*e*udopotentials=..." (with e) instead of "psudopotentials=...".
The incorrect spelling led the ASE calculator to use the default
pseudopotentials
dictionary, i.e. an empty one, and which then leads to *_dummy.UPF.
The spelling is correct on the webpage, so something must have gone
wrong when copying it.
best,
Maxime
Op di 18 feb. 2020 om 11:08 schreef <ase-users-request at listserv.fysik.dtu.dk
>:
> ------------------------------
>
> Message: 2
> Date: Tue, 18 Feb 2020 10:06:08 -0600
> From: Oscar Xavier Guerrero <oscarxavier.ox at gmail.com>
> To: ase-users <ase-users at listserv.fysik.dtu.dk>
> Subject: Re: [ase-users] ase espresso example fail
> Message-ID:
> <CAM0Hkbe_KViTNhG+BQgJQP_HSv_ZqfwVmX=
> XqdzuPkeztGaVHg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Maxime,
>
> Thank you for your reply, here bellow I paste the requested information and
> a little extra in case you need it. In the meantime as a workaround and a
> test, I copied the PPs to have the dummy names generated in by the script
> and it ran fine.
>
> $ ase --version
> ase-3.19.0
>
> The script I ran (I commented out the pseudo_dir parameter as it had the
> same result):
>
> #!/usr/bin/env python3.8
> *from* ase.build *import* bulk
> * from* ase.calculators.espresso *import *Espresso
> *from* ase.constraints *import *UnitCellFilter
> *from *ase.optimize *import *LBFGS
>
> pseudopotentials = {'Na': 'Na.pbe-spn-rrkjus_psl.1.0.0.UPF',
> 'Cl': 'Cl.pbe-nl-rrkjus_psl.1.0.0.UPF'}
>
> rocksalt = bulk('NaCl', crystalstructure='rocksalt', a=6.0)
> calc = Espresso(psudopotentials=pseudopotentials,
> #pseudo_dir='/home/oscar/quantum-espresso/pseudo/',
> tstress=True, tprnfor=True, kpts=(3, 3, 3))
> rocksalt.calc = calc
> ucf = UnitCellFilter(rocksalt)
> opt = LBFGS(ucf)
> opt.run(fmax=0.005)
> # cubic lattic constant
> *print*((8*rocksalt.get_volume()/*len*(rocksalt))**(1.0/3.0))
>
> And here is the generated espresso.pwi file generated:
>
> &CONTROL
> tstress = .true.
> tprnfor = .true.
> /
> &SYSTEM
> ntyp = 2
> nat = 2
> ibrav = 0
> /
> &ELECTRONS
> /
> &IONS
> /
> &CELL
> /
>
> ATOMIC_SPECIES
> Na 22.98976928 Na_dummy.UPF
> Cl 35.45 Cl_dummy.UPF
>
> K_POINTS automatic
> 3 3 3 0 0 0
>
> CELL_PARAMETERS angstrom
> 0.00000000000000 2.82818982796933 2.82818982796933
> 2.82818982796933 0.00000000000000 2.82818982796933
> 2.82818982796933 2.82818982796933 0.00000000000000
>
> ATOMIC_POSITIONS angstrom
> Na 0.0000000000 0.0000000000 0.0000000000
> Cl 2.8281898280 0.0000000000 0.0000000000
>
>
> Also, for the pseudopotentials:
>
> $ echo $ESPRESSO_PSEUDO
> /home/oscar/quantum-espresso/pseudo/
> $ ls /home/oscar/quantum-espresso/pseudo/{Na,Cl}*.UPF
> /home/oscar/quantum-espresso/pseudo/Cl.pbe-nl-rrkjus_psl.1.0.0.UPF
> /home/oscar/quantum-espresso/pseudo/Na.pbe-spn-rrkjus_psl.1.0.0.UPF
>
>
>
> Le mar. 18 f?vr. 2020 ? 03:07, Maxime Van den Bossche via ase-users <
> ase-users at listserv.fysik.dtu.dk> a ?crit :
>
> > Dear Oscar,
> >
> > I did a quick check and the example runs fine on my end
> > (wit the same adjustment of the 'pseudopotentials' dict).
> > Could show you run script and ASE version?
> >
> > Best,
> > Maxime
>
> >> Message: 2
> >> Date: Mon, 17 Feb 2020 11:52:28 -0600
> >> From: Oscar Xavier Guerrero <oscarxavier.ox at gmail.com>
> >> To: ase-users <ase-users at listserv.fysik.dtu.dk>
> >> Subject: [ase-users] ase espresso example fail
> >> Message-ID:
> >> <
> >> CAM0HkbcWLomHAehYSV+rYqObUaiGo9XVoFSL-RJKNJPFj9WQMQ at mail.gmail.com>
> >> Content-Type: text/plain; charset="utf-8"
> >>
> >> Hi all,
> >>
> >> I'm trying to configure ase to run quantum-espresso. I followed the
> setup
> >> instructions <
> https://wiki.fysik.dtu.dk/ase/ase/calculators/espresso.html>
> >> and
> >> ran the example calculation for NaCl but the calculation failed. The
> >> espresso.in file has Na_dummy.UPF and Cl_dummy.UPF instead of the
> >> pseudopotentials I provided in the dictionary. I even added the
> pseudo_dir
> >> optionto make sure it wasn't an error on the ESPRESSO_PSEUDO environment
> >> variable and got the same dummy PP file error. Running pw.x manually
> from
> >> the command line with the input file (modified to have the correct PP
> >> names) works just fine.
> >>
> >> Why is ase writing dummy PP names and what can I do to fix this?
> >>
> >> Thank you in advance for your help
> >>
> >>
> >> Oscar X. Guerrero Guti?rrez
> >> Department of Chemistry
> >> CINVESTAV
> >>
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
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