[ase-users] ASE error in VASP calculations

Offermans Willem willem.offermans at vito.be
Mon Nov 19 16:52:22 CET 2018 

Dear  Veenu Mehta,

Try to keep the conversion through the mailing list.

Others will certainly benefit from your questions and possible solutions.

If you want to learn about python scripting (programming), www.python.org<http://www.python.org> might be a good starting point.

Follow the link to the documentation on the python site and you can start learning how to code.


Met vriendelijke groeten,
Mit freundlichen Grüßen,


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 19 Nov 2018, at 12:40, Veenu Mehta <veenumehta634 at gmail.com<mailto:veenumehta634 at gmail.com>> wrote:

Sir:
I am getting error again. I am new to python and want to learn python-ase. from where can I learn about python and these python scripts so that I can run them easily without any error. whenever I run the calculations of siesta and vasp with the python scripts, always an error come. Kindly give me the python tutorials notes.
thank you

On Sat, Nov 17, 2018 at 4:44 PM Offermans Willem <willem.offermans at vito.be<mailto:willem.offermans at vito.be>> wrote:
Dear Veenu Mehta,

Did you notice that the error messages, you provided, are different?

One is complaining about missing POTCAR file (RuntimeError: No pseudopotential for Al!), the other has some problems with finding VASP (sh: 1: vasp: not found).

Try to build up the complexity of your python script: Test the concept of the script with easy settings. This sounds easier than it is; take some seconds to consider this. Try to specify the whole path to the vasp executable and include this. So for example:
<snip>
….
calc = VASP(command='/data/users/Public/USERNAME/VASP/bin/vasp > vasp.log’,
…
</snip>

Instead of:
<snip>
….
calc = VASP(command='vasp > vasp.log’,
…
</snip>

Try to copy the POTCAR into the WORKING_DIRECTORY.

And keep an eye on the error messages and how they change with every change of the python script and/or presence of POTCAR file.

Try to change one thing after each other and look to the error or log messages.




Met vriendelijke groeten,
Mit freundlichen Grüßen,


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 Nov 2018, at 11:57, Veenu Mehta <veenumehta634 at gmail.com<mailto:veenumehta634 at gmail.com>> wrote:

sir,
actually I have given the POTCAR file. I have put the folders potpwa_LDA and potpaw_PBE in /hoem/mehta/VASP firectory...but it always show this type of error. (whether I have to put the POTCAR file in the folder where I am running this example?) and also with another example file I obtain the error:
python vasp_co.py
sh: 1: vasp: not found
Traceback (most recent call last):
  File "vasp_co.py", line 37, in <module>
    en = co.get_potential_energy()
  File "/home/mehta/.local/lib/python2.7/site-packages/ase/atoms.py", line 685, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File "/home/mehta/.local/lib/python2.7/site-packages/ase/calculators/vasp/vasp.py", line 231, in get_potential_energy
    self.update(atoms)
  File "/home/mehta/.local/lib/python2.7/site-packages/ase/calculators/vasp/vasp.py", line 83, in update
    self.calculate(atoms)
  File "/home/mehta/.local/lib/python2.7/site-packages/ase/calculators/vasp/vasp.py", line 106, in calculate
    self.run()
  File "/home/mehta/.local/lib/python2.7/site-packages/ase/calculators/vasp/vasp.py", line 177, in run
    raise RuntimeError('Vasp exited with exit code: %d.  ' % exitcode)
RuntimeError: Vasp exited with exit code: 32512.



On Sat, Nov 17, 2018 at 4:22 PM Offermans Willem <willem.offermans at vito.be<mailto:willem.offermans at vito.be>> wrote:
Dear Veenu Mehta,


What is not clear about the error message?

You need to provide a pseudo potential file, i.e. POTCAR file.



Met vriendelijke groeten,
Mit freundlichen Grüßen,


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 Nov 2018, at 08:56, Veenu Mehta via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

Respected Sir/Mam:
I have successfully installed ASE-python-2.7 in my system. but whenever I run the vasp calculations for example files then I always obtain the error as:
ython vasp_Al_volrelax.py
Looking for potpaw/Al/POTCAR
                The pseudopotentials are expected to be in:
                LDA:  /home/mehta/VASP/potpaw/
                PBE:  /home/mehta/VASP/potpaw_PBE/
                PW91: /home/mehta/VASP/potpaw_GGA/
Traceback (most recent call last):
  File "vasp_Al_volrelax.py", line 66, in <module>
    Al_vasp = vasp_vol_relax()
  File "vasp_Al_volrelax.py", line 25, in vasp_vol_relax
    calc.calculate(Al)
  File "/home/mehta/.local/lib/python2.7/site-packages/ase/calculators/vasp/vasp.py", line 100, in calculate
    self.initialize(atoms)
  File "/home/mehta/.local/lib/python2.7/site-packages/ase/calculators/vasp/create_input.py", line 1107, in initialize
    raise RuntimeError('No pseudopotential for %s!' % symbol)
RuntimeError: No pseudopotential for Al!
Kinldy resolve the issue.
Thank you

--
With Regards,
Veenu Mehta
Assistant Professor
Dept. of Physics,
Govt. College, Hisar

Research Scholar
Department of Physics
GJUS&T, Hisar
_______________________________________________
ase-users mailing list
ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>
https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users

Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<http://www.vito.be/route>
If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations>
VITO Disclaimer: http://www.vito.be/e-maildisclaimer


--
With Regards,
Veenu Mehta
Assistant Professor
Dept. of Physics,
Govt. College, Hisar

Research Scholar
Department of Physics
GJUS&T, Hisar
<vito.jpg><vito.jpg>



--
With Regards,
Veenu Mehta
Assistant Professor
Dept. of Physics,
Govt. College, Hisar

Research Scholar
Department of Physics
GJUS&T, Hisar
<vito.jpg>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20181119/d73bf8f2/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: vito.jpg
Type: image/jpeg
Size: 15232 bytes
Desc: vito.jpg
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20181119/d73bf8f2/attachment-0001.jpg>

More information about the ase-users mailing list