ONCVPSP_LDA

Forked from pipidog/ONCVPSP with additional features.

Features

1. LDA Support

Added LDA pseudopotential generation by changing iexc to 3 (XC_LDA_X & XC_LDA_C_PZ).

2. Multiple ONCVPSP Versions

Support for both v3.3.1 and v4.0.1. Some elements work better with different versions.

3. Additional f Orbital for Band Projection

Generate pseudopotentials with additional f orbital for band structure projection (e.g., La 4f).

Directory Structure

ONCVPSP_LDA/
├── doc/                              # Documentation
├── sg15/                             # Original SG15 input files
├── abinit/                           # Original ABINIT input files
├── sg15_PBE_3.3.1/                  # SG15 PBE (v3.3.1)
├── sg15_PBE_4.0.1/                  # SG15 PBE (v4.0.1)
├── sg15_PZ_3.3.1/                   # SG15 LDA (v3.3.1)
├── sg15_PZ_4.0.1/                   # SG15 LDA (v4.0.1)
├── sg15_PBE_3.3.1_atomicwfc_f/      # SG15 PBE with f orbital (v3.3.1)
├── abinit_PBE_3.3.1/                # ABINIT PBE (v3.3.1)
├── abinit_PBE_4.0.1/                # ABINIT PBE (v4.0.1)
├── abinit_PZ_3.3.1/                 # ABINIT LDA (v3.3.1)
├── abinit_PZ_4.0.1/                 # ABINIT LDA (v4.0.1)
└── README.md                        # This file

Documentation

Document	Description
doc/00_about_oncvpsp.md	About ONCVPSP and why this repository
doc/01_create_in_from_upf.md	How to extract .in from .upf
doc/02_add_f_orbital_for_projection.md	How to add f orbital for projection

Script	Description
doc/gen_f_orbital.sh	Generate pseudopotentials with f orbital
doc/lda.sh	Generate LDA pseudopotentials
doc/oncvpsp_gen.py	Python script for batch generation

Naming Convention

• 3.3.1 / 4.0.1 - ONCVPSP version
• xx.in - Input file
• xx_ONCV_FUN_sr.upf - Scalar relativistic
• xx_ONCV_FUN_fr.upf - Fully relativistic
• FUN: PBE or PZ (LDA)
• atomicwfc_f - Contains additional f orbital

Known Issues

Some elements fail with certain versions:

sg15_PBE_3.3.1/Cs_ONCV_PBE_fr.fail
sg15_PBE_4.0.1/Ar_ONCV_PBE_*.fail
sg15_PZ_3.3.1/{Cs,Ga,Kr,Si}_ONCV_PZ_*.fail
abinit_PZ_3.3.1/{F,O}_ONCV_PZ_*.fail

Quick Start

Use existing pseudopotentials

# PBE scalar relativistic
cp sg15_PBE_3.3.1/La_ONCV_PBE_sr.upf ./

# PBE with f orbital for projection
cp sg15_PBE_3.3.1_atomicwfc_f/La_ONCV_PBE_sr.upf ./

Generate new pseudopotentials

# Generate f orbital pseudopotentials
cd doc
./gen_f_orbital.sh

Citation

D. R. Hamann, Phys. Rev. B 88, 085117 (2013)

Disclaimer

Use at your own risk. Results may differ from original v2.x databases.