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RiMIRU (talkcontribs)

Hello. Yes, I have a question with one of the public example models

So, the model's name is Total energy and the band structure of Si, Al, Cu & Ni using Quantum Espresso. I just went through the files and ran the simulation itself and it is successful, however, it does not provide the file that contains the band structures of the materials themselves. It should end with a .dat,_Al,_Cu_

Or maybe I just haven't located the files

I am new to the platform


Yep. No problem

Thanks for the help

Yes. I did

But on neither the copy nor the original model the files with the .dat suffix appear

Yes, that is correct

Ohh ok. I also thought that the TMP_DIR was the issue

And then getting deleted immediately afterwards, right?

I tried replacing '$TMP_DIR/' for '.', in an attempt to save the files in the same folder and not send them to TMP_DIR

But it didn't work

All right

I'll try what you just suggested

Hahaha. All right. Thank you very much

I hope it works

Centaure99 (talkcontribs)

How can I help?

Can you send me link to the model?

Pls give me a minute. Let me take a look.

Did you make a personal copy of this model?

If you look at the output file,_Al,_Cu_%5E-1700677924%5E___titusiOutput

It says: pseudo directory: /opt/software/Quantum_Espresso/V6_1/qe-6.1/pseudo

I think you should not use the default system folder.

You should create your own folder inside the job folder and define $PSEUDO_DIR inside

Before you start the model, go to files tab and create a folder, say, Pseudo.

And then in the, you can just do PSEUDO_DIR=EXAMPLE_DIR/Pseudo

Or you can also use mkdir in the itself

Same thing for TMP_DIR

I think output is going in to TMP_DIR

&control calculation='bands' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', prefix='silicon'

When simulation ends, we sync only the job folder back to the web server (Files tab of your model). So data going into TMP_DIR will not sync back to Files tab of the model.

Try this. If it does not work, polease add as a collaborator with admin privileges in your model and then send us a message. We will take a look. My technical team can fix the model. I am not a material scientist!