SCF convergence issue

[chuochen]

Hello,

I'm trying to use MetalDock with ORCA as the QM engine. However, I ran into "SINGLE POINT NOT CONVERGED - DELETE geom.out" soon after executing the .ini file (also happened with the example_run file 1jzi_D_REP). The same .xyz file converged when running the SVP subprocess independently in ORCA. Is there a way to extend the SCF iterations or overwrite the convergence criteria using the .ini file?

Thank you,

CC

[MatthijsHak]

Hi,

Are you sure that it is due to convergence or SCF iterations issues? Can you share with me all the files in the the output/QM directory.

I do think that adding the option to specify SCF iterations / convergence criteria is a good idea, so I will try to implement that asap.

Regards,

Matthijs

[chuochen]

Hi Matthijs,

It generated four files (single_point.ase, .inp, and .out in addition to the .xyz input file--cannot attach here so sent by email separately) in output/QM/single_point. The single_point.out file is empty (0 bytes). There's nothing under geom_opt (geom_opt=False was used). The only message I got is from the terminal: "SINGLE POINT NOT CONVERGED - DELETE geom.out".

Many thanks for your help!

CC

[MatthijsHak]

If the single_point.out file is empty, it means that the connection between ASE and ORCA is not correctly set. Did you run the following export command in your terminal before running MetalDock:

export ASE_ORCA_COMMAND='/full/path/to/orca/orca PREFIX.inp > PREFIX.out'

[chuochen]

Yes, otherwise the program would return with orca command not found and a series of orca calculator failure.

[MatthijsHak]

Could you perhaps share with me your directory with the input and output files, as I did not receive any files via email. You can attach them to a comment with a zip file. The single_point.out file should not be empty, if you have SCF convergence issues it should be printed within this file.

[chuochen]

Here is the output folder. I use the example input.ini in the latest try. Thanks! output.zip

[MatthijsHak]

Okay, so I were able to reproduce the error and the exact status of your files. As I thought, the connection between ase and orca is not correctly set. If you run the script a first time you indeed get an ase orca error:

ase.calculators.calculator.CalculationFailed: Calculator "orca" failed with command "orca single_point.inp > single_point.out" failed

However, the output directory and files have been created, as well as the empty single_point.out file. If you then run it a second time, MetalDock will examine the single_point.out file and reads not a successful run, resulting in the printed message:

ONLY ONE BOX SIZE GIVEN, SETTING BOX SIZE TO CUBIC SINGLE POINT NOT CONVERGED - VERIFY THE PROBLEM IN single_point.out AND DELETE FILE BEFORE RUNNING AGAIN

You should therefore delete rm -r output directory and make sure that the environment variable is correctly set and rerun again. You should either get an error that ase is not properly set, or it should run.