Commit 3dbdabb1 authored by Marco Govoni's avatar Marco Govoni
Browse files

Corrected typo in tutorial. Suggestion of B.Pandey.

parent b7b58a51
%% Cell type:markdown id: tags:
This tutorial can be downloaded [link](http://greatfire.uchicago.edu/west-public/West/raw/master/doc/tutorials/west_100.ipynb).
%% Cell type:markdown id: tags:
# 1.0 Getting Started: GW calculation
%% Cell type:markdown id: tags:
In order to compute the GW electronic structure of the silane molecule you need to run `pw.x`, `wstat.x` and `wfreq.x` in sequence.
%% Cell type:markdown id: tags:
## Step 1: Ground State
%% Cell type:markdown id: tags:
The ground state electronic structure of silane molecule with [QuantumEspresso](https://www.quantum-espresso.org/) is obtained by running `pw.x`. The pseudopotential files for **Si** and **H** in UPF format can be downloaded from: [QE-PP](https://www.quantum-espresso.org/pseudopotentials) database, or from [SG15](http://www.quantum-simulation.org/potentials/sg15_oncv/upf/) database. Check out the `pw.x` [input description](https://www.quantum-espresso.org/Doc/INPUT_PW.html) in order to generate an input file for QuantumEspresso called `pw.in`.
%% Cell type:markdown id: tags:
Download these files in your current working directory:
%% Cell type:code id: tags:
``` python
%%bash
wget -N -q http://www.west-code.org/doc/training/silane/pw.in
wget -N -q http://www.quantum-simulation.org/potentials/sg15_oncv/upf/H_ONCV_PBE-1.0.upf
wget -N -q http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Si_ONCV_PBE-1.1.upf
```
%% Cell type:markdown id: tags:
Let's inspect the ``pw.in`` file, input for ``pw.x``.
%% Cell type:code id: tags:
``` python
%%bash
cat pw.in
```
%%%% Output: stream
&control
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './'
prefix = 'silane'
wf_collect = .TRUE.
/
&system
ibrav = 1
celldm(1) = 20
nat = 5
ntyp = 2
ecutwfc = 25.0
nbnd = 10
assume_isolated ='mp'
/
&electrons
diago_full_acc = .TRUE.
/
ATOMIC_SPECIES
Si 28.0855 Si_ONCV_PBE-1.1.upf
H 1.00794 H_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS bohr
Si 10.000000 10.000000 10.000000
H 11.614581 11.614581 11.614581
H 8.385418 8.385418 11.614581
H 8.385418 11.614581 8.385418
H 11.614581 8.385418 8.385418
K_POINTS {gamma}
%% Cell type:markdown id: tags:
Run ``pw.in`` on 2 cores.
%% Cell type:code id: tags:
``` python
%%bash
mpirun -n 2 pw.x -i pw.in > pw.out
```
%% Cell type:markdown id: tags:
The output file ``pw.out`` contains information about the ground state calculation.
%% Cell type:markdown id: tags:
## Step 2: Screening
%% Cell type:markdown id: tags:
The static dielectric screening is computed using the projective dielectric eigendecomposition (PDEP) technique. Check out the ``wstat.x`` [input description](www.west-code.org/doc/West/latest/) and generate an input file for WEST called ``wstat.in``.
The static dielectric screening is computed using the projective dielectric eigendecomposition (PDEP) technique. Check out the ``wstat.x`` [input description](http://www.west-code.org/doc/West/latest/) and generate an input file for WEST called ``wstat.in``.
%% Cell type:markdown id: tags:
Download this file in your current working directory:
%% Cell type:code id: tags:
``` python
%%bash
wget -N -q http://www.west-code.org/doc/training/silane/wstat.in
```
%% Cell type:markdown id: tags:
Let's inspect the ``wstat.in`` file, input for ``wstat.x``.
%% Cell type:code id: tags:
``` python
%%bash
cat wstat.in
```
%%%% Output: stream
{
"input_west": {
"qe_prefix": "silane",
"west_prefix": "silane",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 50
}
}
%% Cell type:markdown id: tags:
Run ``wstat.in`` on 2 cores.
%% Cell type:code id: tags:
``` python
%%bash
mpirun -n 2 wstat.x -i wstat.in > wstat.out
```
%% Cell type:markdown id: tags:
The output file ``wstat.out`` contains information about the PDEP iterations, and the dielectric eigenvalues can be found in the file ``west_prefix.wstat.save/wstat.json``.
%% Cell type:markdown id: tags:
## Step 3: GW
%% Cell type:markdown id: tags:
The GW electronic structure is computed treating the frequency integration of the correlation part of the self energy with the Contour Deformation techinique and by computing the dielectric screening at multipole frequencies with Lanczos iterations. Check out the ``wfreq.x`` [input description](www.west-code.org/doc/West/latest/) and generate an input file for WEST called ``wfreq.in``.
The GW electronic structure is computed treating the frequency integration of the correlation part of the self energy with the Contour Deformation techinique and by computing the dielectric screening at multipole frequencies with Lanczos iterations. Check out the ``wfreq.x`` [input description](http://www.west-code.org/doc/West/latest/) and generate an input file for WEST called ``wfreq.in``.
%% Cell type:markdown id: tags:
Download this file in your current working directory:
%% Cell type:code id: tags:
``` python
%%bash
wget -N -q http://www.west-code.org/doc/training/silane/wfreq.in
```
%% Cell type:markdown id: tags:
Let's inspect the ``wfreq.in`` file, input for ``wfreq.x``.
%% Cell type:code id: tags:
``` python
%%bash
cat wfreq.in
```
%%%% Output: stream
{
"input_west": {
"qe_prefix": "silane",
"west_prefix": "silane",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 50
},
"wfreq_control": {
"wfreq_calculation": "XWGQ",
"n_pdep_eigen_to_use": 50,
"qp_bandrange": [1,5],
"n_refreq": 300,
"ecut_refreq": 2.0
}
}
%% Cell type:markdown id: tags:
Run ``wstat.in`` on 2 cores.
%% Cell type:code id: tags:
``` python
%%bash
mpirun -n 2 wfreq.x -i wfreq.in > wfreq.out
```
%% Cell type:markdown id: tags:
The output file ``wfreq.out`` contains information about the GW self-energy corrected electronic structure can be found in the file ``west_prefix.wstat.save/wfreq.json``.
%% Cell type:code id: tags:
``` python
```
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment