EPWpy

https://epwpy.org/
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EPWpy is an open-source Python framework that automates electron–phonon, transport, and spectral...
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### prepare_post_scf usage example

Source: https://epwpy.org/_modules/EPWpy/EPWpy_prepare.html

Example of calling prepare_post_scf to set up the post-SCF environment.

```python
>>> prepare_post_scf(name="epw_workdir", filename="si.scf.out")
```

--------------------------------

### Example usage of run_q2r

Source: https://epwpy.org/_modules/EPWpy/EPWpy_run.html

Demonstrates how to initialize PyRun and execute the q2r calculation.

```python
>>> run = PyRun(procs=4, env='mpirun', code='/path/to/qe')
>>> run.run_q2r(folder='./ph', name='graphene_q2r')
# Executes equivalent to:
# mpirun -np 4 /path/to/qe/q2r.x -in graphene_q2r.in > graphene_q2r.out
```

--------------------------------

### Example usage of QE_XML

Source: https://epwpy.org/_modules/EPWpy/utilities/read_QE_xml.html

Demonstrates how to initialize the QE_XML class with a file path and retrieve basic information.

```python
if __name__ == "__main__":
    qe = QE_XML("si/bs/si.xml")  # or your file name
    qe.summary()
    kpts = qe.get_kpoints()
    eigs = qe.get_eigenvalues()
    print(eigs)
    print(f"\nFound {len(kpts)} k-points, {eigs.shape[1]} bands per k-point")
```

--------------------------------

### prepare_epw2 usage example

Source: https://epwpy.org/_modules/EPWpy/EPWpy_prepare.html

Example of calling prepare_epw2 to set up the second EPW calculation step.

```python
>>> prepare_epw2(name="epw_run", filename="si.epw2.in")
```

--------------------------------

### ABINIT Input Generation Example

Source: https://epwpy.org/_modules/EPWpy/Abinit/EPWpy_Abinit.html

Demonstrates initializing the PyAbinit class and generating an ABINIT input file.

```python
>>> from epwpy import PyAbinit
>>> ab = PyAbinit(qe, {"ecut": 40, "ngkpt": [6,6,6]}, system="si")
>>> ab.abi({"ecut": 50, "nstep": 50}, name="scf")
# Generates 'scf.in' for ABINIT
```

--------------------------------

### prepare_epw1 usage example

Source: https://epwpy.org/_modules/EPWpy/EPWpy_prepare.html

Example of calling prepare_epw1 to set up the first EPW calculation step.

```python
>>> prepare_epw1(name="epw_run", filename="si.epw1.in")
```

--------------------------------

### Plot phonon dispersion with current directory setup

Source: https://epwpy.org/_sources/doc/notebooks/zg_anharmonicity_PbTe.ipynb.txt

Use this snippet to start plotting the phonon dispersion for PbTe. It retrieves the current working directory using os.getcwd(), which may be needed for file paths. The snippet is incomplete and likely requires additional code to generate the plot.

```python
# Plot the phonon dispersion
current_directory = os.getcwd()

```

--------------------------------

### prepare_epw3 usage example

Source: https://epwpy.org/_modules/EPWpy/EPWpy_prepare.html

Example of calling prepare_epw3 to set up the third EPW calculation step.

```python
>>> prepare_epw3(name="epw_run", filename="si.epw3.in")
```

--------------------------------

### Prepare ZG calculation directory

Source: https://epwpy.org/doc/api/generated/EPWpy.EPWpy_prepare.html

Example of initializing a ZG calculation directory with a specific name and input file.

```python
>>> prepare_zg(name="zg_run", filename="si.zg.in")
```

--------------------------------

### Setup and Parameters for PbTe Anharmonic Calculation

Source: https://epwpy.org/_sources/doc/notebooks/zg_anharmonicity_PbTe.ipynb.txt

Imports required libraries, defines constants, system parameters (nat, ntyp, supercell dimensions), k-point grid, temperature, and CPU pool settings. Also sets folder paths, prefix, and pseudopotential directory.

```python
import numpy as np
import math
import os 
import shutil
import sys
import subprocess
import EPWpy
from EPWpy import EPWpy
from EPWpy.plotting import plot_bands

# Constants
cm_1_to_meV = 0.124
Ry_to_meV = 13605.66228
# System
nat=2 # number of atoms in the unit cell
ntyp=2 # number of types of atoms
dim1=2 # dimensions of the supercell
dim2=2
dim3=2
nmodesu=nat*3 # total number of phonon modes in the unit cell
dofsuper=dim1*dim2*dim3*nat*3*2 # total number of nuclear degrees of freedom in supercell, factor of 2 for directions
# k-point grid for unit-cell
nk1=6
nk2=6
nk3=6
#
T=300 # target temperature to obtain the anharmonic phonon dispersion
# Number of CPUs and pools
ncores=56*4
npoolsuper = round((nk1*nk2*nk3) / (dim1*dim2*dim3) / 2)
print("k-point parallelization (npools):", npoolsuper)
ncoresuper = ncores - ncores % npoolsuper # take modulo
print("Number of cores to be used:", ncoresuper)
#
font=16
#
#Define folder locations, prefix and number of cores
folder='./'
cores='224'
#pseudo = os.getcwd() + '/pseudos'
pseudo='/home1/07369/mzach/epwpypseudos'
QE = '/home1/07369/mzach/codes/q-e_dev_2024/bin'
######Define the directory of installation##############
#
prefix='PbTe'
flfrc='\''+str(prefix)+'.fc\''
#
##########################################################################
# Download pseudo from Pseudo-Dojo library
print("===========================================")
print("Downloading pseudo from Pseudo-Dojo library")
#
#define elements 
elements = ['Pb', 'Te']
masses = [207.2, 127.6]
#  Download pseudos for all elements, one could also use pseudo_auto option below
for i in range(0, ntyp):
    if os.path.exists(f'./{elements[i]}.upf'): # If upf file exists then 
        os.remove(f'./{elements[i]}.upf')      # remove it from parent directory
    !wget http://www.pseudo-dojo.org/pseudos/nc-sr-04_pbesol_standard/{str(elements[i])}.upf.gz
#    !wget http://www.pseudo-dojo.org/pseudos/nc-fr-04_pbesol_standard/{str(elements[i])}.upf.gz # for SOC calculations
    !gunzip {str(elements[i])}.upf.gz 
    if os.path.exists(f'/{pseudo}/{elements[i]}.upf'): # If upf file exists in pseudo directory
        os.remove(f'/{pseudo}/{elements[i]}.upf')      # then remove it
    #
    shutil.move(f'./{elements[i]}.upf', pseudo) # mv upf file in pseudo directory 
#########################################################################
#
```

--------------------------------

### Prepare SCF calculation directory

Source: https://epwpy.org/doc/api/generated/EPWpy.EPWpy_prepare.html

Example of initializing an SCF calculation directory with a specific name and input file.

```python
>>> prepare_scf(name="scf_run", filename="si.scf.in")
```

--------------------------------

### Prepare Dynmat Calculation

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.EPWpy_QE.html

Example of initializing a PyQE object for a dynmat calculation and generating the input file.

```python
>>> qe = PyQE({"type": "dynmat"}, system="si")
>>> dynmat_params = {"fildyn": "si.dyn", "qpoints": [[0,0,0], [0.5,0,0]]}
>>> qe.dynmat(dynmat=dynmat_params, name="dynmat_si")
```

--------------------------------

### Retrieve Total Energy

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.EPWpy_QE.html

Example of using PW_utilities to get the total energy from a Quantum ESPRESSO calculation.

```python
>>> pw_util = qe.PW_utilities()
>>> pw_util.get_total_energy()
```

--------------------------------

### Initialize Environment and Paths

Source: https://epwpy.org/doc/notebooks/phasediagram.html

Imports necessary libraries and sets up pseudopotential directories, working directories, and parallelization parameters.

```python
import os
import math
import numpy as np
import EPWpy
from EPWpy import EPWpy
from EPWpy.QE.PW_util import *
from scipy.integrate import simpson
from scipy.interpolate import interp1d

# Set your pseudopotential dir. This tutorial use LDA
# paramiterized by Pseudodojo
pseudo = '/work2/08400/jsyeb/frontera/epwpy/pseudos'
workdir = '/scratch/08400/jsyeb/'
cores = 48
bccnk = 24
hcpnk = 12
```

--------------------------------

### Initialize PyAbinit and generate input

Source: https://epwpy.org/_modules/EPWpy/Abinit/EPWpy_Abinit.html

Demonstrates how to initialize the PyAbinit interface using a PyQE object and generate an ABINIT input file.

```python
>>> from epwpy import PyQE, PyAbinit
>>> qe = PyQE({"type": "scf"}, system="si")
>>> ab = PyAbinit(qe, {"ecut": 40, "ngkpt": [6,6,6]}, system="si")
>>> ab.write_input()  # Generates ABINIT input file
```

--------------------------------

### Install EPWpy from PyPI

Source: https://epwpy.org/_sources/doc/Documentation2.rst.txt

Install the stable EPWpy package from PyPI.

```bash
pip install epwpy-basic
```

--------------------------------

### Install EPWpy development version

Source: https://epwpy.org/_sources/doc/Documentation2.rst.txt

Install the latest development version of EPWpy from the GitLab repository.

```bash
git clone https://gitlab.com/epwpy/epwpy.git
cd epwpy
python setup.py install
```

--------------------------------

### Set up working environment and import EPWpy

Source: https://epwpy.org/doc/notebooks/supercond_aniso_v1.2.html

Imports numpy, sys, os, and EPWpy modules, adds the parent directory to the Python path, and sets the path to Quantum ESPRESSO binaries. The path is printed to verify the setup.

```python
import numpy as np
import sys, os
sys.path.insert(0,str(os.getcwd())+'/../')
from EPWpy import EPWpy
from EPWpy.plotting import plot_supercond
pathQE='/home/shashi-phy/codes/q-e/bin'
print(pathQE)
```

--------------------------------

### Install EPWpy from Source

Source: https://epwpy.org/_sources/doc/DownloadAndInstall.rst.txt

Standard installation command for the EPWpy library from the unpacked source directory.

```bash
python setup.py install
```

--------------------------------

### Initialize BandUtil

Source: https://epwpy.org/_modules/EPWpy/QE/band_util.html

Demonstrates how to instantiate the BandUtil class with a system name and prefix, and access its default directory and file attributes.

```python
>>> bands = BandUtil(system='si', prefix='si')
>>> print(bands.bs_fold)
'bs'
>>> print(bands.scf_file)
'scf'
```

--------------------------------

### ABINIT Input Dictionary Example

Source: https://epwpy.org/_modules/EPWpy/Abinit/EPWpy_Abinit.html

Example of the dictionary structure used for defining ABINIT input keywords and parameters.

```python
{"ecut": 50, "ngkpt": [6,6,6], "nstep": 100}
```

--------------------------------

### Install EPWpy with Quantum ESPRESSO and EPW

Source: https://epwpy.org/_sources/doc/Documentation2.rst.txt

Install EPWpy with Quantum ESPRESSO and EPW compilation, specifying configuration options.

```bash
git clone https://gitlab.com/epwpy/epwpy.git
cd epwpy
python setup.py install --withQE True --configs 'with-scalapack=intel' --cores 32 --version 6.0
```

--------------------------------

### Run SCF calculation with PyRun

Source: https://epwpy.org/doc/api/generated/EPWpy.EPWpy_run.html

Example of initializing a PyRun instance and executing an SCF calculation using Quantum ESPRESSO.

```python
>>> run = PyRun(procs=8, env='srun', code='/path/to/qe')
>>> run.run_scf(folder='./scf', name='graphene_scf')
# Executes equivalent to:
# srun -n 8 /path/to/qe/pw.x -nk 4 -nt 2 -in graphene_scf.in > graphene_scf.out
```

--------------------------------

### Install EPWpy with QE+EPW Integration

Source: https://epwpy.org/_sources/doc/DownloadAndInstall.rst.txt

Command to install EPWpy while automatically downloading and building QE+EPW executables. Replace <QE configuration> and <No. of cores> with appropriate values.

```bash
python setup.py install --with-QE True --config <QE configuration> --cores <No. of cores>
```

--------------------------------

### _set_epw_start: set start EPW flags

Source: https://epwpy.org/_modules/EPWpy/QE/set_QE.html

Sets EPW parameters for a fresh start: epwread false, epbread false, epwwrite true, wannierize true.

```python
def _set_epw_start(self,epwin):
    """
    Setting epw variables for a restart
    """
    self.epw_params.update({'epwread':'.false.',
                            'epbread':'.false.',
                            'epwwrite':'.true.',
                            'wannierize':'.true.'})        
```

--------------------------------

### Prepare an SCF calculation with PyQE

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.EPWpy_QE.html

Demonstrates initializing a PyQE object and calling the scf method with specific control, system, and kpoints parameters.

```python
>>> qe = PyQE({"type": "scf"}, system="graphene")
>>> qe.scf(
...     control={"calculation": "scf", "prefix": "graphene"},
...     system={"ecutwfc": 60, "occupations": "smearing"},
...     kpoints={"type": "automatic", "grid": [12, 12, 1]}
... )
```

--------------------------------

### Install EPWpy via pip

Source: https://epwpy.org/_sources/doc/DownloadAndInstall.rst.txt

Standard installation commands for EPWpy using pip. Use the bracketed options to enable additional features like visualization or Materials Project integration.

```bash
pip install EPWpy-basic
```

```bash
pip install EPWpy-basic[visualization]
```

```bash
pip install EPWpy-basic[materials-project]
```

--------------------------------

### Create ZG input file and run calculation

Source: https://epwpy.org/doc/notebooks/zg_anharmonicity_PbTe.html

Configures the ZG input parameters, prepares the necessary folders, and executes the ZG calculation.

```python
pbte.zg(inputzg={'flfrc':flfrc,
               'T':T,
               'dim1':dim1,
               'dim2':dim2,
               'dim3':dim3,
               'atm_zg(1)':f'\'{elements[0]}\'',
               'atm_zg(2)':f'\'{elements[1]}\'',
               'error_thresh':'0.4',
               'niters':'4000', 'incl_qA':'.true.',
               'ASDM':'.true.'},
             inputazg={'poly':'.false.',
                       'poly_fd_forces':'.false.',
                       'iter_idx':1,
                       'apply_fd':'.true.'}
            )

## Prepare folders and copy necessary files ##
pbte.prepare(1,type_run='zg')
## Run calculation ##
pbte.run(2,type_run='zg')
```

--------------------------------

### Initialize PyAnalysis with custom folders

Source: https://epwpy.org/doc/api/generated/EPWpy.EPWpy_analysis.html

Demonstrates how to instantiate the PyAnalysis class by specifying custom directory names for EPW, SCF, and NSCF output files.

```python
>>> from epwpy.analysis import PyAnalysis
>>> analysis = PyAnalysis(epw_fold='epw_out', scf_fold='scf', nscf_fold='nscf')
>>> print(analysis.epw_fold)
'epw_out'
```

--------------------------------

### SetDefaultVals.get_default_writer

Source: https://epwpy.org/doc/api/generated/EPWpy.default.set_default.html

Gets the writer.

```APIDOC
## SetDefaultVals.get_default_writer

### Description
Gets the writer.

### Method
get_default_writer()

```

--------------------------------

### PyAbinit.prepare()

Source: https://epwpy.org/doc/api/generated/EPWpy.Abinit.EPWpy_Abinit.html

Method to prepare ABINIT files.

```APIDOC
## PyAbinit.prepare(procs=1, type_run='abinit', name=None, infile=None, transfer_file=None)

### Description
This function prepares Abinit files.
```

--------------------------------

### atom_cart()

Source: https://epwpy.org/doc/api/generated/EPWpy.structure.lattice.html

Gets atomic positions in cartesian coordinates.

```APIDOC
## atom_cart()

### Description
Gets atomic positions in cartesian coordinates.

### Method
atom_cart()

### Parameters
None

### Returns
Atomic positions in cartesian coordinates.
```

--------------------------------

### pw

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.EPWpy_QE.html

PW setup and setting with a changing state.

```APIDOC
## pw

### Description
PW setup and setting with a changing state.

### Method
pw

### Parameters
- **control** (dict) - Control parameters.
- **system** (dict) - System parameters.
- **electrons** (dict) - Electrons parameters.
- **ions** (dict) - Ions parameters.
- **cell** (dict) - Cell parameters.
- **kpoints** (dict) - K-points parameters.
- **cell_parameters** (dict) - Cell parameters.
- **hubbard** (dict) - Hubbard parameters.
- **fcp** (dict) - FCP parameters.
- **solvents** (dict) - Solvent parameters.
- **occupations** (dict) - Occupation parameters.
- **atomic_velocities** (dict) - Atomic velocities parameters.
- **constraints** (dict) - Constraints parameters.
- **atomic_forces** (dict) - Atomic forces parameters.
- **rism** (dict) - RISM parameters.
- **cards** (dict) - Cards parameters.

```

--------------------------------

### Prepare and run PH calculation

Source: https://epwpy.org/doc/notebooks/polaron_v1.2.html

Sets up the PH input file with a 3x3x3 q-point grid and runs the phonon calculation with 4 processors.

```python
# Prepare ph input file
lif.ph(phonons={'nq1':3,
                'nq2':3,
                'nq3':3})

# Run ph calculation
lif.prepare(type_run='ph')
lif.run(4,type_run='ph')
```

--------------------------------

### get_mass()

Source: https://epwpy.org/doc/api/generated/EPWpy.structure.lattice.html

Gets mass. This method retrieves the atomic masses for the structure.

```APIDOC
## get_mass()

### Description
Gets mass. This method retrieves the atomic masses for the structure.

### Returns
- **object** - The mass information.
```

--------------------------------

### Create ZG input file and run iteration 2

Source: https://epwpy.org/doc/notebooks/zg_anharmonicity_PbTe.html

Configures the ZG input parameters for the second iteration, prepares the necessary folders, and executes the calculation.

```python
pbte.zg(inputzg={'flfrc':f'\'{T}.00K_iter_01.fc\'',
               'T':T,
               'dim1':dim1,
               'dim2':dim2,
               'dim3':dim3,
               'error_thresh':'0.4',
               'niters':'4000',
               'fd':'.true.',
               'na_ifc':'.true.',
               'ASDM':'.true.'},
              inputazg={'poly':'.false.','poly_fd_forces':'.false.',
                        'iter_idx':2,
                        'apply_fd':'.true.',
                        'read_fd_forces':'.false.','mixing':'.false.'}
            )
# Note here that we add the flags 𝚏𝚍 =.𝚝𝚛𝚞𝚎., 𝚗𝚊_𝚒𝚏𝚌 =.𝚝𝚛𝚞𝚎. to account for long range
# effects since the IFCs in 𝟹𝟶𝟶.𝟶𝟶𝙺_𝚒𝚝𝚎𝚛_𝟶𝟷.𝚏𝚌 are obtained by finite differences.
## Prepare folders and copy necessary files ##
pbte.prepare(1,type_run='zg')
## Run calculation ##
pbte.run(2,type_run='zg')
```

--------------------------------

### EPW execution output

Source: https://epwpy.org/doc/notebooks/quadrupole.html

Example of the console output generated during the EPW calculation.

```text
(4, 3)
[51, 51, 51]
-- -- -- -- -- -- -- -- -- -- --  Calculation: epw2  -- -- -- -- -- -- -- -- -- -- --
on 1: running:  mpirun -np 1 /mnt/storage/sabya/For_video/epwpy/build/q-e-EPW-5.9s/bin/epw.x -nk 1 -in  epw2.in > epw2.out
Running epw2 |████████████████████████████████████████| in 7.0s (0.21/s)

-- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- -- --
```

--------------------------------

### Prepare phonon calculation with qe.ph()

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.EPWpy_QE.html

Prepare a phonon (PH) calculation input for Quantum ESPRESSO using the ph() method. The example sets phonon parameters and a q-point grid, then prints the generated input file name.

```python
>>> qe = PyQE({"type": "ph"}, system="graphene")
>>> qe.ph(
...     phonons={"tr2_ph": 1.0e-14, "ldisp": True, "nq1": 4, "nq2": 4, "nq3": 1},
...     qpoints={"grid": [4, 4, 1]},
...     name="graphene_phonon"
... )
>>> print(qe.ph_file)
graphene_phonon
```

--------------------------------

### prepare_epw1(name='epw', filename='epw1.in')

Source: https://epwpy.org/doc/api/generated/EPWpy.EPWpy_prepare.html

Prepare EPW coarse-grid (epw1) calculation directory. Sets up the folder for the first EPW step using coarse k/q grids. Transfers necessary NSCF and phonon outputs, copies the EPW input file, and optionally performs post-processing.

```APIDOC
## prepare_epw1(name='epw', filename='epw1.in')

### Description
Prepare EPW coarse-grid (epw1) calculation directory. Sets up the folder for the first EPW step using coarse k/q grids. Transfers necessary NSCF and phonon outputs, copies the EPW input file, and optionally performs post-processing.

### Parameters
- **name** (str, optional) - Target directory for the EPW calculation (default: "epw").
- **filename** (str, optional) - Input file for EPW step 1 (default: "epw1.in").

### Workflow
1. Creates the directory if it doesn't exist.
2. Transfers NSCF .save folder and phonon _ph0 directory (or links them if dolink=True).
3. Copies dynamical matrices from the PH folder.
4. Copies the EPW input file.
5. Transfers additional files and runs post-processing (pp()).

### Example
```
>>> prepare_epw1(name="epw_run", filename="si.epw1.in")
```
```

--------------------------------

### Execute run_epw2 calculation

Source: https://epwpy.org/_modules/EPWpy/EPWpy_run.html

Example of initializing PyRun and executing the run_epw2 method.

```python
>>> run = PyRun(procs=8, env='mpirun', code='/path/to/qe')
>>> run.proc_set = None
>>> run.run_epw2(folder='./epw', name='epw2')
# Executes equivalent to:
# mpirun -np 8 /path/to/qe/epw.x -nk 8 -in epw2.in > epw2.out
```

--------------------------------

### Prepare and run SCF calculation

Source: https://epwpy.org/doc/notebooks/polaron_v1.2.html

Sets up the SCF input file for LiF with a convergence threshold of 1.0d-12 and a 6x6x6 k-point grid, then runs the calculation with 4 processors.

```python
# Prepare scf input file
lif.scf(electrons={'conv_thr':'1.0d-12'}, kpoints={'kpoints':[[6, 6, 6]]}, name='scf')
lif.prepare(type_run='scf')

# Run scf calculation
lif.run(4)
```

--------------------------------

### get_response(atoms)

Source: https://epwpy.org/doc/api/generated/EPWpy.structure.lattice.html

Gets response. This method retrieves a response for the given atoms.

```APIDOC
## get_response(atoms)

### Description
Gets response. This method retrieves a response for the given atoms.

### Parameters
- **atoms** (object) - Required - The atoms for which to get the response.

### Returns
- **object** - The response.
```

--------------------------------

### get_valence_max(Band_scf, E_f, thr=0.1, gap=1)

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.PW_util.html

Gets the valence band maximum.

```APIDOC
## get_valence_max(Band_scf, E_f, thr=0.1, gap=1)

### Description
Gets the valence band maximum.

### Method
Function

### Signature
`get_valence_max(Band_scf, E_f, thr=0.1, gap=1)`

### Parameters
- **Band_scf** (np.ndarray) - Required - Band structure array.
- **E_f** (float) - Required - Fermi level.
- **thr** (float) - Optional - Threshold. Default is 0.1.
- **gap** (float) - Optional - Gap value. Default is 1.

### Returns
- Valence band maximum (float).
```

--------------------------------

### Prepare a ZG calculation with PyQE

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.EPWpy_QE.html

Demonstrates configuring ZG and auxiliary ZG parameters and generating the input file using the zg method.

```python
>>> qe = PyQE({"type": "zg"}, system="si")
>>> zg_params = {"fildyn": "si.dyn", "output_format": "cube"}
>>> azg_params = {"projection": True, "energy_window": [0, 10]}
>>> qe.zg(zg=zg_params, azg=azg_params, name="zg_si")
>>> print(qe.zg_file)
zg_si
```

--------------------------------

### get_conduction_min(Band_scf, E_f, thr=0.1, gap=10)

Source: https://epwpy.org/doc/api/generated/EPWpy.QE.PW_util.html

Gets the conduction band minimum.

```APIDOC
## get_conduction_min(Band_scf, E_f, thr=0.1, gap=10)

### Description
Gets the conduction band minimum.

### Method
Function

### Signature
`get_conduction_min(Band_scf, E_f, thr=0.1, gap=10)`

### Parameters
- **Band_scf** (np.ndarray) - Required - Band structure array.
- **E_f** (float) - Required - Fermi level.
- **thr** (float) - Optional - Threshold. Default is 0.1.
- **gap** (float) - Optional - Gap value. Default is 10.

### Returns
- Conduction band minimum (float).
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