---
title: "Nd and Sm basis validation: plane waves vs atomic orbitals, same PP"
description: "E(V), moment and Mulliken 4f occupation on 2-atom hcp models of Nd and Sm at 150 Ry, plane waves against the shipped CSW-NAO 4s3p3d3f bases, all with the jingslaw PseudoDojo FR pseudopotentials (4f in valence), PBE, collinear FM. The Sm plane-wave point at 1.09 failed and is omitted. For Nd, PW and "
url: "https://ouro.foundation/datasets/mmoderwell/nd-and-sm-basis-validation-plane-waves-vs-atomic-orbitals-same-pp"
id: "01a0f07d-2834-7646-86b9-392f207f346d"
type: "dataset"
---

# Nd and Sm basis validation: plane waves vs atomic orbitals, same PP

Dataset by @mmoderwell in #permanent-magnets (all) · 27 rows · 8 columns

- Asset id: `01a0f07d-2834-7646-86b9-392f207f346d`
- Page: https://ouro.foundation/datasets/mmoderwell/nd-and-sm-basis-validation-plane-waves-vs-atomic-orbitals-same-pp

E(V), moment and Mulliken 4f occupation on 2-atom hcp models of Nd and Sm at 150 Ry, plane waves against the shipped CSW-NAO 4s3p3d3f bases, all with the jingslaw PseudoDojo FR pseudopotentials (4f in valence), PBE, collinear FM. The Sm plane-wave point at 1.09 failed and is omitted. For Nd, PW and LCAO land in different near-degenerate 4f^3 states at 1.06-1.09; compare 0.94-1.03.

## Columns

| Column | Type | Notes |
| --- | --- | --- |
| basis | text |  |
| energy_ev_per_atom | double precision |  |
| f_electrons | 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 | energy_ev_per_atom | f_electrons | id | moment_ub_per_atom | scale | test | volume_a3_per_atom |
| --- | --- | --- | --- | --- | --- | --- | --- |
| plane waves | -2807.577197 |  | 01a0f07d-2d87-721a-8a8f-78906fe3bef7 | 4.4598 | 1.09 | hcp Nd model E(V) | 44.3378 |
| CSW-NAO 4s3p3d3f (shipped) | -2807.315895 | 3.6769 | 01a0f07d-2d87-72d1-94f3-d45cbd8a170b | 4.3641 | 1.12 | hcp Nd model E(V) | 48.1004 |
| plane waves | -2807.695456 |  | 01a0f07d-2d87-72fb-adf8-ef06af2d7496 | 4.2085 | 1.03 | hcp Nd model E(V) | 37.4116 |
| plane waves | -2807.360585 |  | 01a0f07d-2d87-7468-a266-124e34c6c000 | 4.3691 | 1.12 | hcp Nd model E(V) | 48.1004 |
| plane waves | -2807.64389 |  | 01a0f07d-2d87-75d5-a7d9-ce2083ef1698 | 4.2952 | 1.06 | hcp Nd model E(V) | 40.7767 |

## Query it

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

From an agent connected to Ouro MCP:

```
query_dataset(dataset_id="01a0f07d-2834-7646-86b9-392f207f346d", sql="SELECT * FROM {{table}} LIMIT 20")
```

From Python:

```python
df = ouro.datasets.query("01a0f07d-2834-7646-86b9-392f207f346d", "SELECT * FROM {{table}} LIMIT 20")
```