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How to take over WAVECAR or CHGCAR #677

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Kaikennokuro opened this issue Oct 17, 2023 · 1 comment
Open

How to take over WAVECAR or CHGCAR #677

Kaikennokuro opened this issue Oct 17, 2023 · 1 comment

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@Kaikennokuro
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I am finally getting used to using aide-vasp.
However, I can't figure out how to use ISTRAT = 1, etc. to pass on the calculated results of WAVECAR or CHGCAR as the initial settings.
I want to do this in vasp.relax. do I need to set something as builder.~?
I would appreciate it if you could be more specific.

@atztogo
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atztogo commented Oct 21, 2023

I don't know well about ISTART = 1 in aiida-vasp, but something is implemented in vasp workchain:

if self.ctx.restart_calc and isinstance(self.ctx.restart_calc.process_class, self._process_class):
self.ctx.inputs.restart_folder = self.ctx.restart_calc.outputs.remote_folder
old_parameters = AttributeDict(self.ctx.inputs.parameters).copy()
parameters = old_parameters.copy()
# Make sure ISTART and ICHARG is set to read the relevant objects - if they exists
if 'istart' in parameters and 'WAVECAR' in self.ctx.last_calc_remote_objects:
# Correct in case of istart = 0
if parameters.istart == 0 and self.ctx.use_wavecar:
parameters.istart = 1
# Not using the WAVECAR - we make sure ISTART is 0
if not self.ctx.use_wavecar:
parameters.istart = 0
if 'icharg' in parameters and 'CHGCAR' in self.ctx.last_calc_remote_objects:
parameters.icharg = 1
if parameters != old_parameters:
self.ctx.inputs.parameters = parameters
self.report('Enforced ISTART=1 and ICHARG=1 for restarting the calculation.')

If this works, it is nice to have documentation on it.

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