One-shot GW with FHI-aims dataset

One-shot GW with FHI-aims dataset#

This page provides input files for example one-shot GW calculations with LibRPA based on an FHI-aims dataset.

Please refer to the tutorial page for the corresponding workflow and usage instructions.

To run GW calculations for quasiparticle (QP) properties, LibRPA must be compiled with LibRI enabled. See the installation and compile options pages for details.

QP energy levels of water molecule#

Folder structure

.
├── dataset
│   ├── control.in
│   └── geometry.in
└── librpa
    └── librpa.in

control.in for FHI-aims dataset

# General setting
xc               pbe
relativistic     atomic_zora scalar 
occupation_type  gaussian 0.0001
basis_threshold  1.e-5

qpe_calc          gw_expt
frequency_points  32
anacon_type       1

# Kgrids
k_grid 1 1 1

output librpa

# [insert species for H and O below]

geometry.in for FHI-aims dataset

lattice_vector    20.00000     0.00000     0.00000
lattice_vector     0.00000    20.00000     0.00000
lattice_vector     0.00000     0.00000    20.00000
atom        -0.07712649        0.00000000        1.49704522  O
atom         0.82002231        0.00000000        1.86358518  H
atom         0.07269418       -0.00000000        0.53972961  H

librpa.in for the LibRPA driver

# Driver parameters
task = g0w0
input_dir = ../dataset
# API runtime
nfreq = 32
parallel_routing = libri

QP energy levels of Lithium atom (spin-polarized)#

Folder structure

.
├── dataset
│   ├── control.in
│   └── geometry.in
└── librpa
    └── librpa.in

control.in for FHI-aims dataset

#%FHI-aims
# General setting
xc               pbe
relativistic     atomic_zora scalar
occupation_type  gaussian 0.0001
basis_threshold  0.e-5
qpe_calc         gw_expt
spin             collinear
frequency_points 16
n_anacon_par     16
anacon_type      pade
k_grid 1 1 1  
state_upper_limit 100000

output librpa

# [insert species for Li below]

geometry.in for FHI-aims dataset

lattice_vector 50.0  0.0  0.0
lattice_vector  0.0 50.0  0.0
lattice_vector  0.0  0.0 50.0
atom_frac  0.5000   0.5000   0.500 Li
initial_moment 1.0

librpa.in for the LibRPA driver

# Driver parameters
task = g0w0
input_dir = ../dataset
# API runtime
nfreq = 16
parallel_routing = libri

QP band structure of Si#

Folder structure

.
├── dataset
│   ├── control.in
│   └── geometry.in
└── librpa
    └── librpa.in

control.in for FHI-aims dataset

#%FHI-aims

# General setting
xc               pbe
relativistic     atomic_zora scalar 
occupation_type  gaussian 0.001
basis_threshold  1.e-5

# Use periodic GW
qpe_calc         gw_expt
freq_grid_type   minimax
frequency_points 6
anacon_type      1

# Kgrids
k_grid 3 3 3

# # Compute QPE for all states
# state_upper_limit 100000

output librpa
output band   0.50000  0.50000  0.50000   0.00000  0.00000  0.00000 21 L G
output band   0.00000  0.00000  0.00000   0.50000  0.00000  0.50000 21 G X

# [insert species for Si below]

geometry.in for FHI-aims dataset

lattice_vector   3.8301668167   0.0000000000   0.0000000000
lattice_vector   1.9150834084   3.3170217640   0.0000000000
lattice_vector   1.9150834084   1.1056739213   3.1273181102
atom_frac        0.0000000000   0.0000000000   0.0000000000  Si
atom_frac        0.2500000000   0.2500000000   0.2500000000  Si

librpa.in for the LibRPA driver

# Driver parameters
task = g0w0_band
input_dir = ../dataset
# API runtime
nfreq = 6
option_dielect_func = 0
replace_w_head = t
parallel_routing = libri