RESCU+ Tutorials: Accuracy parameter convergence tutorial

shwhyshwhy

After I have completed the RESCU+ installation and the activation process, I try to follow the first tutorial:

Now, I have two questions:

(1) Where can I get the pseudopotential files?

In the manual, it says "To install the pseudopotentials, simply untar the pseudopotential archive provided to you with the source code in a known location. " I didn't find the pseudopotential archive in the source code.

(2) I tried to follow the tutorial Accuracy:https://docs.nanoacademic.com/rescupy/tutorials/accuracy/tutorial_accuracy/
It gives an error when I do calc.solve():
Exception: Cannot find nanodcalplus_scf program. Please install and add nanodcalplus_scf in your PATH.

Why does it mention nanodcalplus_scf?

Thank you so much for your time!

kpleo

Hi Shwhyshwhy,

Thanks so much for using RESCU+/NANODCAL+!
Regarding the
question (1): You can download the pseudopotential files from your client portal of Nanoacademic
(https://portal.nanoacademic.com/products/rescuplus) and you will find the pseudopotential database download link from products/RESCU+ (or NANODCAL+) tab.

question (2): the Exception of nanodcalplus_scf not found is indeed a misleading error info now and we will fix it soon later. But it also indicates that your rescuplus_scf path is probably not given. Could you please use the command "which rescuplus_scf" and let me know the answer of it?

Thanks very much again and looking forward for your reply!

Cheers,

Peter

shwhyshwhy

kpleo Thank you very much for your help!

(1) Regarding the pseudopotential files, thanks for the guidance, I found them now, problem solved, thank you!

(2) Regarding nanodcalplus_scf, thanks for the hint, I now added the following to my bashrc file: export PATH=/lustre06/project/6004855/syuan43/RESCU/rescuplus-1.0.0/bin:$PATH

I then followed the tutorial script again and got the "CalledProcessError" now:
resolution (ang) | total energy/atom (ev) | delta energy (ev) Traceback (most recent call last): File "test3.py", line 11, in <module> calc.solve() File "/home/syuan43/.local/lib/python3.8/site-packages/rescupy/checkconv.py", line 143, in solve self._solve_res() File "/home/syuan43/.local/lib/python3.8/site-packages/rescupy/checkconv.py", line 216, in _solve_res ecalc.solve(output=output) File "/home/syuan43/.local/lib/python3.8/site-packages/rescupy/totalenergy.py", line 267, in solve output = solve_generic(self, "scf", input, output) File "/home/syuan43/.local/lib/python3.8/site-packages/rescupy/io/calculators.py", line 67, in solve_generic ret.check_returncode() File "/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Core/python/3.8.10/lib/python3.8/subprocess.py", line 448, in check_returncode raise CalledProcessError(self.returncode, self.args, self.stdout, subprocess.CalledProcessError: Command '['/lustre06/project/6004855/syuan43/RESCU/rescuplus-1.0.0/bin/rescuplus_scf', '-i', 'nano_scf_in.json']' returned non-zero exit status 127.

Thanks a lot!

shwhyshwhy

vincentm Thank you!

test3.py is copied from code in: https://docs.nanoacademic.com/rescupy/tutorials/accuracy/tutorial_accuracy/

And I have just figured out my problem!

I forgot to run the following steps:
-source share/spack/setup-env.sh
-cd /path/to/code; spack env activate .
before:
source venv/bin/activate

After following the steps above, I think my first calculation with RESCU+ is finally done! Thank you for all the help! 😃

I now obtained the following results with C_TM_LDA.mat:

resolution (ang) |    total energy/atom (ev) |    energy error (ev)
      0.20000000 |             -155.31072821 |          -0.00126578
      0.18000000 |             -155.30679928 |          +0.00266314
      0.16200000 |             -155.31029745 |          -0.00083503
      0.14580000 |             -155.30946242 |          +0.00000000

Compared to the results provided by the tutorial, this number seems a bit off. But I think my installation seems to be okay. I will continue to follow other tutorials to learn RESCU+!

Thank you all! vincentm kpleo

vincentm

Can you copy-paste test3.py here please?
Also, are you able to perform other types of calculations (e.g. totalenergy)?

vincentm

shwhyshwhy After following the steps above, I think my first calculation with RESCU+ is finally done! Thank you for all the help! 😃

Well done! Yes, I suggest you add the modules of your environment (at least in a comment) and the steps you mentioned in a script set-rescup-env.sh that you can run before using RESCU+.
Thank you for reporting.