---
# System prepended metadata

title: Hands-on for AiiDAlab XPS calculation
tags: [' tutorial', aiidalab, ' theos', ' xps']

---

---
tags: aiidalab, theos, xps, tutorial
---
# Hands-on for AiiDAlab XPS calculation

[TOC]

## Feedback

After you finish the test, please spend 5 mins and give us your feedback: xing.wang@psi.ch

## Step-by-step hands-on

### Sign up (Skip this if you already did)

Go to http://theossrv17.epfl.ch/ and sign up.


After signing up, you will get a message:

Please wait for the authorization from the admin. The admin will let you know when your account is ready.



### Login and open QeApp


Go to this link (from the EPFL VPN or the EPFL network): http://theossrv17.epfl.ch/

<img width=300 src=https://i.imgur.com/XJODOUH.png>


It will take a bit of time for the very first login. You will see a progress bar as shown below.

<img width=500 src=https://i.imgur.com/geRwWaN.png>


After login, you will find the Quantum ESPRESSO (QE) app on the page. Please click the QE logo to open the app.

<img wdith=300 src=https://i.imgur.com/SX7DBfz.png>


A new page opens, and you can start your new QeApp adventure with the guide at the top of the page.

<img widht=300 src=https://i.imgur.com/YRlqePb.png>


### Run calculation on the AiiDAlab machine


As shown at the top of the page, there will be four steps to carry out a QE calculation.

#### Step 1 Select a structure
You can select a structure from four sources.
- Upload file
- OPTIMADE
- AiiDA database
- From Examples

For the first task, please use the `Upload file` tab, and upload a H2O structure (Please download from [here](https://drive.google.com/file/d/1qUTDyn7emzVxvi7WqBLI0PF3br64JMCY/view?usp=sharing)).


In the end, click the `Confirm` button.


---
#### Step 2 Configure workflow
Set the input parameters as follows:

- In the `Workflow` tab, please select ``Structure as is``, ``XPS``.
- In the `properties` section, please select ``X-ray photoelectron spectroscopy``
- In the `protocol` section, please select `fast` as the protocol for this calculation, in order to quickly get the result.
![](https://i.imgur.com/WbcZIB2.png)

Then go to the `Advanced setting` tab, and the set the parameters which are highlighted as follows:
![](https://i.imgur.com/vTMk3Fg.png)




Then go to the `Spectroscopy setting` tab, and the set the parameters which are highlighted as follows:
![](https://i.imgur.com/uCooKlN.png)



In the end, click the `Confirm` button.

---
#### Step 3 Choose computational resources.

##### Codes
We have set up a default computer (`localhost`) and the following codes:

- pw-7.0@localhost
- dos-7.0@localhost
- projwfc-7.0@localhost

For this calculation, you can use the default codes. 

##### Resources
You can set the number of CPUs to 2 for the test.

![](https://i.imgur.com/WfnvAQE.png)




Click the `Submit` button and the calcuation is launched.

:::info
*NOTE*:
There is no need to wait for the computation to finish: you can go head and submit a new calculation in parallel.
:::


---
#### Step 4 Check the status and results.
The job may take ~2 minutes.


When the job is finished; then you can view the `XPS` in the `Step 4` section. If there is no result, please refresh the page, and choose the result at the top of the page in the ``Select computed workflow or start a new one``.

![](https://i.imgur.com/MiqjNaL.png)



Here is the result:

![](https://i.imgur.com/T1px6j9.png)

#### Your own test calculation
Currently, only the XPS spectra of elements C, O, F and Si are supported.
