Opencalphd Workflow

By Opencalphd workflow calculation, the phase diagram data results are obtained.

  • Step 1, manually connect the controls, or click File, Open and Freeze. Click to open the corresponding sample template file and click the start button, as shown in the figure: The first part is the static computation workflow, and the second part is the OpenCalphd workflow.

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  • Step 2, click 1 to 4 control to open the cif format file, and four different structure information will be automatically generated, as shown in the figure:

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  • Step 3, submit the task in Jobs . Wait for the task to finish, and proceed to the next part of the calculation;

  • Step 4, click Get EV to get energy E, as shown in the figure:

  • Step 5, after Opencalphd workflow configuration is completed, submit the task Jobs（1） and wait for the task to finish;

  • Step 6, click Get Oc Data . Choose the data type and input the jobs_id. Click Get Data to get data, as shown in the figure:

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  • Step 7, click Opencalphd Plot to draw the image, as shown in the figure:

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