[ase-users] ase espresso example fail

[Oscar Xavier Guerrero]

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 févr. 2020 à 03:07, Maxime Van den Bossche via ase-users <
ase-users at listserv.fysik.dtu.dk> a écrit :

> 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
>
>
>
>> Today's Topics:
>>
>>    1. Re: db module of ase (Punit Kumar)
>>    2. ase espresso example fail (Oscar Xavier Guerrero)
>>    3. Style-check for ase-code (Michael Walter)
>>
>>
>> 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
>>
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