When set qetools as the parser for qeinputgenerator, the generated input file for pwscf always use this setting: calculation = 'scf'.

[hongyi-zhao]

Hi, I noted the wonderful qeinputgenerator tool belong to the materialscloud project. For this tool, when I set qetools as the parser for qeinputgenerator, the generated input file for pwscf always use this setting: calculation = 'scf'.

As we all know, for a first-principle study on a system, the very first step should be a (vc-)relax calculation. So, I'm confused why qetools always use the calculation = 'scf' for the generated pwscf input file.

Regards HY

[greschd]

As far as I can tell, that choice is unrelated to the choice of qe-tools - which is just used to read the supplied input file.

[sphuber]

As we all know, for a first-principle study on a system, the very first step should be a (vc-)relax calculation

Not sure I agree with this. Perhaps you upload a structure that already has been relaxed before, or you want to intentionally compute the ground state charge density at non-equilibrium. Ultimately this is an arbitrary choice and depends on what you want to do with it. The tool on the Materials Cloud attempts to make generating the input file for Quantum ESPRESSO, when starting from just the crystal structure, easier. It can determine quite a bit of the inputs, but not everything. At the end, the Materials Cloud QE input generator simply uses the parser of qe-tools as one of the potential file parsers to parse the initial crystal structure definition. How it decides to present the final results has little to do with qe-tools.

[hongyi-zhao]

As far as I can tell, that choice is unrelated to the choice of qe-tools - which is just used to read the supplied input file.

I've tried many times and always see the following results with an input file includes the following lines:

&CONTROL
    calculation   = "relax"

The qeinputgenerator using qetools as parser will generate corresponding setting like this:

&CONTROL
  calculation = 'scf'

[hongyi-zhao]

@sphuber Thanks a lot for pointing more low-level logic of it.

[greschd]

I've tried many times and always see the following results with an input file includes the following lines:

&CONTROL
    calculation   = "relax"

The qeinputgenerator using qetools as parser will generate corresponding setting like this:

&CONTROL
  calculation = 'scf'

That just means qeinputgenerator doesn't take into account that input, even though it is parsed by qe-tools. Just from looking at it, this input file seems to only be a way of specifying the crystal structure (with qe-tools being one of many parser options), so it probably doesn't make sense to implement logic based on contents only the PWscf file contains.

In any case, I think we can close this issue - if there is more to discuss, it's not related to qe-tools itself.