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timurbazhirov authored Dec 21, 2023
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# DFT+U and Hubbard parameter calculation in Quantum Espresso

In this tutorial we demonstrate how to perform DFT+U calculation, followed by
calculation of Hubbard parameter using Quantum Espresso on our web platform.
In this tutorial, we demonstrate how to perform DFT+U calculation, followed by
calculation of Hubbard parameters using Quantum Espresso on our web platform.

## Create DFT+U workflow

### Create DFT+U workflow
First, we need to create PWscf workflow with DFT+U enabled.

First, we need to create PWscf workflow with DFT+U enabled. A PWscf calculation
(using `pw.x`) is prerequisite for Hubbard parameter (using `hp.x`) calculation.
### Add pw.x unit

- Navigate to workflows page from the sidebar, and create new workflow. Expand
A PWscf calculation
(using `pw.x`) is a prerequisite for the Hubbard parameter (using `hp.x`) calculation.

- Navigate to the workflows page from the sidebar and create a new workflow. Expand
details section and select Quantum Espresso version `7.2` from the drop-down.

![Navigation sidebar](/images/tutorials/hubbard/hubbard-01-navigation-sidebar.webp "Navigation sidebar")

![Select application version and build](/images/tutorials/hubbard/hubbard-02-select-ver-build.webp "Select application version and build")

- Click **Edit** button on the default **pw_scf** workflow unit. Expand details
- Click **Edit** button on the default **pw_scf** workflow unit. Expand the details
pane in the unit modal, and select **pw_scf_dft_u** flavor/ template. Close the
unit modal.

Expand All @@ -26,7 +29,7 @@ unit modal.
Here we follow the latest DFT+U syntax and method introduced in Quantum
Espresso version `7.1`. The new template (syntax) **pw_scf_dft_u** is only
available to Quantum Espresso version `7.1` or above. If the user would like
to use old syntax, please select Quantum Espresso version `7.0` or below,
to use old syntax, please select Quantum Espresso version `7.0` or below
and use **pw_scf_dft_u_legacy**.


Expand All @@ -35,20 +38,22 @@ unit modal.
Hubbard parameters can be obtained from the *first principles*. We will use
Quantum Espresso `hp.x` implementation of Linear Response theorem[^1].

We can add `hp.x` workflow to previous PWscf (DFT+U) workflow by adding a new
We can add the `hp.x` workflow to the previous PWscf (DFT+U) workflow by adding a new
execution unit. Click the edit unit button on the second unit, and select `hp.x`
executable. The `q`-grid for `hp.x` can be modified in the important settings
tab.

![Add new unit](/images/tutorials/hubbard/hubbard-04-add-new-unit.webp "Add new unit")


### Create and submit job
## Create and submit job

After the above:

- Navigate to jobs page via sidebar menu, and create new job.
- Select material, here we have selected FeO. You can import new material from
- Navigate to the jobs page via the sidebar menu and create a new job.
- Select material. Here, we have selected FeO. You can import new material from
banks or upload structure files.
- Select workflow, here we select the Hubbard workflow that we just created.
- Select workflow, here, we select the Hubbard workflow that we just created.

![Select material and workflow](/images/tutorials/hubbard/hubbard-05-select-mat-workflow.webp "Select material and workflow")

Expand All @@ -61,24 +66,26 @@ Hubbard card.

![Edit Hubbard card](/images/tutorials/hubbard/hubbard-07-card-values.webp "Edit Hubbard card")

- Go to **Compute** tab, and select number of processors and other compute
- Go to **Compute** tab, and select the number of processors and other compute
parameters.

![Set compute parameters](/images/tutorials/hubbard/hubbard-08-compute-parameters.webp "Set compute parameters")

!!!warning
As of 20/Dec/2023, there is a bug in our platform that prevents running MPI
jobs in single processor when Intel (default) build of Quantum Espresso is
used. Please select at least 2 processors/ cores if you are using Intel
build as a workaround. Alternatively, you may use GNU build of Quantum
jobs in a single processor when the Intel (default) build of Quantum Espresso is
used. Please select at least two processors/ cores when using Intel
build as a workaround. Alternatively, you may use the GNU build of Quantum
Espresso.

- Now we are ready to submit the job for running the calculation.
- Now, we are ready to submit the job for running the calculation.

![Results](/images/tutorials/hubbard/hubbard-09-result.webp "Results")

Once the job is finished, the Hubbard U values are shown in the **Results** tab.

## Step-by-step screenshare video

In the below animation, we go through an example calculation.

<div class="video-wrapper">
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