[CP2K-user] Problems using cp2k interfaced with ase

[ban...@gmail.com]

Dear Maxime,

Thank you for your reply. I tried to perform the example in the link you 
have just sent, and it worked properly. In addition, I've tried the same 
system using a different calculator, the EMT calculator, and it also 
worked. I think the problem is in the input I'm using or the way I am 
setting the arguments to run CP2K, but I could not figure out the problem 
exactly.

Yours sincerely, 

Lucas Bandeira


On Monday, January 18, 2021 at 12:53:54 PM UTC-3 Maxime Van den Bossche 
wrote:

> Dear Lucas,
>
> When encountering such problems, it is best to provide a 
> minimum-working-example
> that reproduces the original problem (instead of the full production 
> script itself).
> In many cases, this process itself will already indicate a solution.
> Can you for example run the simple H2O example in 
> https://www.cp2k.org/tools:ase?
>
> If I would need to guess, I would bet that the "slab.calc = calc1" 
> statement does not
> properly initialize the calculator, and that you would need e.g. 
> "slab.set_calculator(calc)"
> instead.
>
> Best,
> Maxime
> Op vrijdag 15 januari 2021 om 14:47:30 UTC+1 schreef ban... at gmail.com:
>
>> Dear CP2K users,
>>
>> I am using cp2k interfaced with ase for calculating water adsorption on 
>> surfaces. The last time I have tried, I obtained the following error 
>> message:
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>> *Traceback (most recent call last):  File "Au_water.py", line 120, in 
>> <module>    opt.run(fmax=0.05)  File 
>> "/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 170, in 
>> run    self.set_force_consistent()  File 
>> "/usr/lib/python3/dist-packages/ase/optimize/optimize.py", line 223, in 
>> set_force_consistent    
>> self.atoms.get_potential_energy(force_consistent=True)  File 
>> "/usr/lib/python3/dist-packages/ase/atoms.py", line 682, in 
>> get_potential_energy    self, force_consistent=force_consistent)  File 
>> "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 441, 
>> in get_potential_energy    energy = self.get_property('energy', atoms)  
>> File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 
>> 486, in get_property    self.calculate(atoms, [name], system_changes)  File 
>> "/usr/lib/python3/dist-packages/ase/calculators/cp2k.py", line 233, in 
>> calculate    self._create_force_env()  File 
>> "/usr/lib/python3/dist-packages/ase/calculators/cp2k.py", line 303, in 
>> _create_force_env    self._force_env_id = 
>> int(self._shell.recv())ValueError: invalid literal for int() with base 10: 
>> '--------------------------------------------------------------------------'/usr/lib/python3/dist-packages/ase/calculators/cp2k.py:472: 
>> RuntimeWarning: CP2K-shell not ready, sending SIGTERM.  warn("CP2K-shell 
>> not ready, sending SIGTERM.", RuntimeWarning)*
>>
>> Honestly, I have no idea what is wrong. Could somebody help me to solve 
>> this problem? Attached to this email are the  .py file used for ase, the 
>> generated cp2k input file and the error message. I am using cp2k version 
>> 6.1.
>>
>> Yours faithfully, 
>>
>> Lucas Bandeira
>>
>>
>>
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