PwCalculation: Incorrect exit message for ERROR_CHARGE_IS_WRONG

[mbercx]

Just noticed this beautiful copy-pasta:

aiida-quantumespresso/src/aiida_quantumespresso/calculations/pw.py

Lines 155 to 156 in 7a303f9

	spec.exit_code(531, 'ERROR_CHARGE_IS_WRONG',
	message='The electronic minimization cycle did not reach self-consistency.')

That apparently has managed to avoid being spotted for over 4 years, since it was added in 4fc9e12. ^^

@sphuber do you remember what "charge is wrong" means, specifically? I'm assuming that QE knows the number of valence electrons, and when the integrated charge density doesn't match this number this error pops up?

[sphuber]

Something like that, I am not a 100% sure on the details either. Here is the example output:

     WARNING: integrated charge=     0.00003902, expected=   114.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine electrons (1):
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...