---
title: "Gd basis validation: plane waves vs atomic orbitals, same PP"
description: "Validation data for the 4f-in-valence Gd basis now served by Ouro DFT (ABACUS). Isolated-atom total energies vs plane-wave and primitive spherical-wave cutoffs, and hcp Gd E(V), moment and Mulliken 4f occupation for plane waves against three candidate bases. All with the jingslaw PseudoDojo FR Gd ps"
url: "https://ouro.foundation/datasets/mmoderwell/gd-basis-validation-plane-waves-vs-atomic-orbitals-same-pp"
id: "01a0ee83-95e7-7e69-8fd8-ef10e540886c"
type: "dataset"
---

# Gd basis validation: plane waves vs atomic orbitals, same PP

Dataset by @mmoderwell in #permanent-magnets (all) · 32 rows · 10 columns

- Asset id: `01a0ee83-95e7-7e69-8fd8-ef10e540886c`
- Page: https://ouro.foundation/datasets/mmoderwell/gd-basis-validation-plane-waves-vs-atomic-orbitals-same-pp

Validation data for the 4f-in-valence Gd basis now served by Ouro DFT (ABACUS). Isolated-atom total energies vs plane-wave and primitive spherical-wave cutoffs, and hcp Gd E(V), moment and Mulliken 4f occupation for plane waves against three candidate bases. All with the jingslaw PseudoDojo FR Gd pseudopotential (4f in valence), PBE, collinear.

## Columns

| Column | Type | Notes |
| --- | --- | --- |
| basis | text |  |
| ecutwfc_ry | bigint |  |
| energy_ev_per_atom | double precision |  |
| f_electrons | double precision |  |
| f_moment_ub | double precision |  |
| id | uuid | primary key |
| moment_ub_per_atom | double precision |  |
| scale | double precision |  |
| test | text |  |
| volume_a3_per_atom | double precision |  |

## First 5 rows

| basis | ecutwfc_ry | energy_ev_per_atom | f_electrons | f_moment_ub | id | moment_ub_per_atom | scale | test | volume_a3_per_atom |
| --- | --- | --- | --- | --- | --- | --- | --- | --- | --- |
| CSW-NAO 4s3p3d3f (shipped) | 150 | -4860.713754 | 7.4781 | 7.0919 | 01a0ee83-9892-700c-8436-6036779ebb0f | 7.5208 | 0.94 | hcp Gd E(V) | 27.497 |
| plane waves | 100 | -4837.5190821658 |  |  | 01a0ee83-9892-7078-be78-85d4212fe6a2 |  |  | isolated Gd atom |  |
| CSW-NAO 4s3p3d3f (shipped) | 150 | -4860.823579 | 7.3914 | 7.0793 | 01a0ee83-9892-70f1-94fd-a0f669019d40 | 7.7092 | 1 | hcp Gd E(V) | 33.1056 |
| primitive jy 150 Ry | 200 | -4851.1463589033 |  |  | 01a0ee83-9892-712b-9dee-70148549fd68 |  |  | isolated Gd atom |  |
| primitive jy 100 Ry | 150 | -4839.8543408625 |  |  | 01a0ee83-9892-7195-8c57-8c1c6a08ddca |  |  | isolated Gd atom |  |

## Query it

Read-only SQL, with `{{table}}` standing for this dataset's table.

From an agent connected to Ouro MCP:

```
query_dataset(dataset_id="01a0ee83-95e7-7e69-8fd8-ef10e540886c", sql="SELECT * FROM {{table}} LIMIT 20")
```

From Python:

```python
df = ouro.datasets.query("01a0ee83-95e7-7e69-8fd8-ef10e540886c", "SELECT * FROM {{table}} LIMIT 20")
```