---
# System prepended metadata

title: Quantum_espresso_examples

---

## Li_example
This is an input file for a quantum mechanics simulation using the Quantum ESPRESSO package. The simulation is set up to perform a self-consistent field (SCF) calculation on a crystal structure of Lithium (Li) with a specific set of parameters. Here's a breakdown of the input file:

    &CONTROL: This section sets the general parameters for the simulation.
        'scf' calculation type is selected.
        Energy and force convergence thresholds are defined.
        Output directory and pseudopotential directory are specified.
        Prefix for output files is set to 'Li'.
        TPRNFOR and TSTRESS are set to true, which means the total energy and stress tensor will be printed.
        Verbosity is set to 'high' for detailed output.
    &SYSTEM: This section sets the system-related parameters.
        A smearing value (DEGAUSS) is defined for the occupations.
        Energy cutoffs for charge density and wavefunctions are specified.
        The crystal structure (ibrav=0) and lattice parameters are defined.
        Number of atoms (NAT) and types (NTYP) are set.
        Occupations are set to smearing with a cold smearing method.
    &ELECTRONS: This section sets the parameters for the electronic structure calculation.
        Convergence threshold for electronic self-consistency is defined.
        Maximum number of electronic steps is set to 80.
        Mixing beta is set to 0.4 for the electronic wavefunction mixing.
    ATOMIC_SPECIES: This section defines the atomic species in the simulation, including the mass and pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the crystal structure.
    K_POINTS: This section sets up the k-point grid for the Brillouin zone sampling. In this case, an automatic grid of 8x8x6 k-points is used.
    CELL_PARAMETERS: This section specifies the lattice parameters in angstroms.

The simulation will perform an SCF calculation on a Li crystal with the given parameters and generate output files in the specified output directory.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Li'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 9
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Li 6.941 li_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
Li   0.6666666666666666    0.3333333333333333    0.1103612533333334
Li   0.0000000000000000    0.0000000000000000    0.2229720800000000
Li   0.0000000000000000    0.0000000000000000    0.0000000000000000
Li   0.3333333333333333    0.6666666666666666    0.4436945866666667
Li   0.6666666666666666    0.3333333333333333    0.5563054133333333
Li   0.6666666666666665    0.3333333333333333    0.3333333333333333
Li   0.0000000000000000    0.0000000000000000    0.7770279200000000
Li   0.3333333333333333    0.6666666666666666    0.8896387466666666
Li   0.3333333333333333    0.6666666666666665    0.6666666666666665
K_POINTS automatic
8 8 6 0 0 0
CELL_PARAMETERS angstrom
1.5393364128663929   -2.6662088770254142    0.0000000000000000
1.5393364128663929    2.6662088770254142    0.0000000000000000
0.0000000000000000    0.0000000000000000   22.3694339700001095
"""

## Na_example
LYou

Please, give me the explanation what is happening inside this quantum espresso simulation protocol "qe_input = """ &CONTROL calculation = 'scf' etot_conv_thr = 1.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir='/content/out_dir/' pseudo_dir = '/content/pseudo_dir/', prefix = 'Na' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 2.4000000000d+02 ecutwfc = 3.0000000000d+01 ibrav = 0 nat = 2 nosym = .false. ntyp = 1 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 2.0000000000d-10 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Na 22.9898 na_pbe_v1.5.uspp.F.UPF ATOMIC_POSITIONS crystal Na 0.3333333333333333 0.6666666666666666 0.2500000000000000 Na 0.6666666666666667 0.3333333333333334 0.7500000000000000 K_POINTS automatic 8 8 8 0 0 0 CELL_PARAMETERS angstrom 1.8443853520355646 -3.1945691384614077 0.0000000000000000 1.8443853520355646 3.1945691384614077 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.2691939999999997 """"
ScienceAI

This is an input file for a Quantum ESPRESSO simulation, specifically for a self-consistent field (SCF) calculation on a crystal structure of Sodium (Na) with a specific set of parameters. Here's a breakdown of the input file:

    &CONTROL: This section sets the general parameters for the simulation.
        'scf' calculation type is selected.
        Energy and force convergence thresholds are defined.
        Output directory and pseudopotential directory are specified.
        Prefix for output files is set to 'Na'.
        TPRNFOR and TSTRESS are set to true, which means the total energy and stress tensor will be printed.
        Verbosity is set to 'high' for detailed output.
    &SYSTEM: This section sets the system-related parameters.
        A smearing value (DEGAUSS) is defined for the occupations.
        Energy cutoffs for charge density and wavefunctions are specified.
        The crystal structure (ibrav=0) and lattice parameters are defined.
        Number of atoms (NAT) and types (NTYP) are set.
        Occupations are set to smearing with a cold smearing method.
    &ELECTRONS: This section sets the parameters for the electronic structure calculation.
        Convergence threshold for electronic self-consistency is defined.
        Maximum number of electronic steps is set to 80.
        Mixing beta is set to 0.4 for the electronic wavefunction mixing.
    ATOMIC_SPECIES: This section defines the atomic species in the simulation, including the mass and pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the crystal structure.
    K_POINTS: This section sets up the k-point grid for the Brillouin zone sampling. In this case, an automatic grid of 8x8x8 k-points is used.
    CELL_PARAMETERS: This section specifies the lattice parameters in angstroms.

The simulation will perform an SCF calculation on a Na crystal with the given parameters and generate output files in the specified output directory.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Na'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Na 22.9898 na_pbe_v1.5.uspp.F.UPF
ATOMIC_POSITIONS crystal
Na   0.3333333333333333    0.6666666666666666    0.2500000000000000
Na   0.6666666666666667    0.3333333333333334    0.7500000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
1.8443853520355646   -3.1945691384614077    0.0000000000000000
1.8443853520355646    3.1945691384614077    0.0000000000000000
0.0000000000000000    0.0000000000000000    6.2691939999999997
"""

## K_example
This is an input file for a Quantum ESPRESSO simulation, specifically for a self-consistent field (SCF) calculation on a crystal structure of Sodium (Na) with a specific set of parameters. Here's a breakdown of the input file:

    &CONTROL: This section sets the general parameters for the simulation.
        'scf' calculation type is selected.
        Energy and force convergence thresholds are defined.
        Output directory and pseudopotential directory are specified.
        Prefix for output files is set to 'Na'.
        TPRNFOR and TSTRESS are set to true, which means the total energy and stress tensor will be printed.
        Verbosity is set to 'high' for detailed output.
    &SYSTEM: This section sets the system-related parameters.
        A smearing value (DEGAUSS) is defined for the occupations.
        Energy cutoffs for charge density and wavefunctions are specified.
        The crystal structure (ibrav=0) and lattice parameters are defined.
        Number of atoms (NAT) and types (NTYP) are set.
        Occupations are set to smearing with a cold smearing method.
    &ELECTRONS: This section sets the parameters for the electronic structure calculation.
        Convergence threshold for electronic self-consistency is defined.
        Maximum number of electronic steps is set to 80.
        Mixing beta is set to 0.4 for the electronic wavefunction mixing.
    ATOMIC_SPECIES: This section defines the atomic species in the simulation, including the mass and pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the crystal structure.
    K_POINTS: This section sets up the k-point grid for the Brillouin zone sampling. In this case, an automatic grid of 8x8x8 k-points is used.
    CELL_PARAMETERS: This section specifies the lattice parameters in angstroms.

The simulation will perform an SCF calculation on a Na crystal with the given parameters and generate output files in the specified output directory.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'K'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
K 39.0983 K.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K   0.3333333333333333    0.6666666666666666    0.2500000000000000
K   0.6666666666666667    0.3333333333333334    0.7500000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
2.3811980101764969   -4.1243559365076052    0.0000000000000000
2.3811980101764969    4.1243559365076052    0.0000000000000000
0.0000000000000000    0.0000000000000000    7.8299713200000003
"""

## Rb_example
LYou

Please, give me an explanation about this quantum espresso simulation protocol "qe_input = """ &CONTROL calculation = 'scf' etot_conv_thr = 1.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir='/content/out_dir/' pseudo_dir = '/content/pseudo_dir/', prefix = 'Rb' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 2.4000000000d+02 ecutwfc = 3.0000000000d+01 ibrav = 0 nat = 2 nosym = .false. ntyp = 1 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 2.0000000000d-10 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Rb 85.4678 Rb_ONCV_PBE-1.0.oncvpsp.upf ATOMIC_POSITIONS crystal Rb 0.0000000000000000 0.0000000000000000 0.0000000000000000 Rb 0.5000000000000000 0.5000000000000000 0.5000000000000000 K_POINTS automatic 8 8 8 0 0 0 CELL_PARAMETERS angstrom 5.9090237230823606 0.0000000000000000 0.0000000000000004 0.0000000000000010 5.9090237230823606 0.0000000000000004 0.0000000000000000 0.0000000000000000 5.4616903909356669 """"
ScienceAI

This is an input file for a Quantum Espresso simulation, a popular open-source software package for quantum mechanical simulations. The file specifies the parameters and settings for a self-consistent field (SCF) calculation on a Rubidium (Rb) crystal.
Here's a breakdown of the different sections in the input file:

    &CONTROL: This section sets the overall parameters for the calculation. It specifies that this is an SCF calculation, sets the convergence thresholds for the total energy and forces, specifies the output directory, and sets the verbosity level to high.
    &SYSTEM: This section sets the system-related parameters. It specifies the pseudopotential used for Rb, the energy cutoffs for the charge density and wavefunctions, the Bravais lattice type (ibrav=0 for a simple cubic lattice), the number of atoms, the number of different atom types, the smearing method and width for the occupations, and whether or not to use symmetry in the calculation.
    &ELECTRONS: This section sets the parameters related to the electronic structure calculation. It specifies the convergence threshold for the electronic self-consistency loop, the maximum number of electronic steps, and the mixing parameter for the electronic iterations.
    ATOMIC_SPECIES: This section specifies the atomic species in the simulation, along with the corresponding pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell, in crystal coordinates.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration. In this case, an automatic grid of 8x8x8 k-points is used.
    CELL_PARAMETERS: This section specifies the lattice parameters of the unit cell, in angstroms.

Overall, this input file sets up a relatively standard SCF calculation for a Rb crystal, with a dense k-point grid and tight convergence thresholds to ensure accurate results.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Rb'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Rb 85.4678 Rb_ONCV_PBE-1.0.oncvpsp.upf
ATOMIC_POSITIONS crystal
Rb   0.0000000000000000    0.0000000000000000    0.0000000000000000
Rb   0.5000000000000000    0.5000000000000000    0.5000000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
5.9090237230823606    0.0000000000000000    0.0000000000000004
0.0000000000000010    5.9090237230823606    0.0000000000000004
0.0000000000000000    0.0000000000000000    5.4616903909356669
"""

## Cs_example
LYou

Please, give me an explanation about this quantum espresso simulation protocol "qe_input = """ &CONTROL calculation = 'scf' etot_conv_thr = 1.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir='/content/out_dir/' pseudo_dir = '/content/pseudo_dir/', prefix = 'Cs' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 2.4000000000d+02 ecutwfc = 3.0000000000d+01 ibrav = 0 nat = 4 nosym = .false. ntyp = 1 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 2.0000000000d-10 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Cs 132.905 Cs_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS crystal Cs 0.0000000000000000 0.0000000000000000 0.0000000000000000 Cs 0.0000000000000000 0.5000000000000000 0.5000000000000000 Cs 0.5000000000000000 0.0000000000000000 0.5000000000000000 Cs 0.5000000000000000 0.5000000000000000 0.0000000000000000 K_POINTS automatic 8 8 8 0 0 0 CELL_PARAMETERS angstrom 7.8966714799999993 0.0000000000000000 0.0000000000000005 0.0000000000000013 7.8966714799999993 0.0000000000000005 0.0000000000000000 0.0000000000000000 7.8966714799999993 """"
ScienceAI

This is an input file for a Quantum Espresso simulation, which specifies the parameters and settings for a self-consistent field (SCF) calculation on a Cs crystal.
Here's a breakdown of the different sections in the input file:

    &CONTROL: This section sets the overall parameters for the calculation. It specifies that this is an SCF calculation, sets the convergence thresholds for the total energy and forces, specifies the output directory, and sets the verbosity level to high.
    &SYSTEM: This section sets the system-related parameters. It specifies the pseudopotential used for Cs, the energy cutoffs for the charge density and wavefunctions, the Bravais lattice type (ibrav=0 for a simple cubic lattice), the number of atoms, the number of different atom types, the smearing method and width for the occupations, and whether or not to use symmetry in the calculation.
    &ELECTRONS: This section sets the parameters related to the electronic structure calculation. It specifies the convergence threshold for the electronic self-consistency loop, the maximum number of electronic steps, and the mixing parameter for the electronic iterations.
    ATOMIC_SPECIES: This section specifies the atomic species in the simulation, along with the corresponding pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell, in crystal coordinates.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration. In this case, an automatic grid of 8x8x8 k-points is used.
    CELL_PARAMETERS: This section specifies the lattice parameters of the unit cell, in angstroms.

Overall, this input file sets up a relatively standard SCF calculation for a Cs crystal, with a dense k-point grid and tight convergence thresholds to ensure accurate results. The Cs atoms are arranged in a simple cubic lattice, and the lattice parameter is set to approximately 7.9 Å.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Cs'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 4
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Cs 132.905 Cs_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Cs   0.0000000000000000    0.0000000000000000    0.0000000000000000
Cs   0.0000000000000000    0.5000000000000000    0.5000000000000000
Cs   0.5000000000000000    0.0000000000000000    0.5000000000000000
Cs   0.5000000000000000    0.5000000000000000    0.0000000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
7.8966714799999993    0.0000000000000000    0.0000000000000005
0.0000000000000013    7.8966714799999993    0.0000000000000005
0.0000000000000000    0.0000000000000000    7.8966714799999993
"""

## Mg_example
This is an input file for a Quantum Espresso simulation, which specifies the parameters and settings for a self-consistent field (SCF) calculation on a Mg crystal.
Here's a breakdown of the different sections in the input file:

    &CONTROL: This section sets the overall parameters for the calculation. It specifies that this is an SCF calculation, sets the convergence thresholds for the total energy and forces, specifies the output directory, and sets the verbosity level to high.
    &SYSTEM: This section sets the system-related parameters. It specifies the pseudopotential used for Mg, the energy cutoffs for the charge density and wavefunctions, the Bravais lattice type (ibrav=0 for a simple cubic lattice), the number of atoms, the number of different atom types, the smearing method and width for the occupations, and whether or not to use symmetry in the calculation.
    &ELECTRONS: This section sets the parameters related to the electronic structure calculation. It specifies the convergence threshold for the electronic self-consistency loop, the maximum number of electronic steps, and the mixing parameter for the electronic iterations.
    ATOMIC_SPECIES: This section specifies the atomic species in the simulation, along with the corresponding pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell, in crystal coordinates. In this case, the Mg atoms are arranged in a hexagonal close-packed (hcp) structure with lattice parameters a = b = 1.586 Å and c = 5.141 Å.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration. In this case, an automatic grid of 8x8x8 k-points is used.
    CELL_PARAMETERS: This section specifies the lattice parameters of the unit cell, in angstroms.

Overall, this input file sets up a relatively standard SCF calculation for a Mg crystal, with a dense k-point grid and tight convergence thresholds to ensure accurate results. The Mg atoms are arranged in an hcp lattice, which is a common crystal structure for many metals.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Mg'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
ATOMIC_POSITIONS crystal
Mg   0.3333333333333333    0.6666666666666666    0.2500000000000000
Mg   0.6666666666666667    0.3333333333333334    0.7500000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
1.5860116431468165   -2.7470527473260855    0.0000000000000000
1.5860116431468165    2.7470527473260855    0.0000000000000000
0.0000000000000000    0.0000000000000000    5.1412049000000000
"""

## Ca_example
LYou

Please, give me an explanation about this quantum espresso simulation protocol "qe_input = """ &CONTROL calculation = 'scf' etot_conv_thr = 1.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir='/content/out_dir/' pseudo_dir = '/content/pseudo_dir/', prefix = 'Ca' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 2.4000000000d+02 ecutwfc = 3.0000000000d+01 ibrav = 0 nat = 4 nosym = .false. ntyp = 1 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 2.0000000000d-10 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Ca 40.078 Ca_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS crystal Ca 0.0000000000000000 0.0000000000000000 0.0000000000000000 Ca 0.0000000000000000 0.5000000000000000 0.5000000000000000 Ca 0.5000000000000000 0.0000000000000000 0.5000000000000000 Ca 0.5000000000000000 0.5000000000000000 0.0000000000000000 K_POINTS automatic 8 8 8 0 0 0 CELL_PARAMETERS angstrom 5.5768158769775473 0.0000000000000000 0.0000000000000003 0.0000000000000009 5.5768158769775473 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.5768158769775473 """"
ScienceAI

This is an input file for a Quantum Espresso simulation, which specifies the parameters and settings for a self-consistent field (SCF) calculation on a Ca crystal.
Here's a breakdown of the different sections in the input file:

    &CONTROL: This section sets the overall parameters for the calculation. It specifies that this is an SCF calculation, sets the convergence thresholds for the total energy and forces, specifies the output directory, and sets the verbosity level to high.
    &SYSTEM: This section sets the system-related parameters. It specifies the pseudopotential used for Ca, the energy cutoffs for the charge density and wavefunctions, the Bravais lattice type (ibrav=0 for a simple cubic lattice), the number of atoms, the number of different atom types, the smearing method and width for the occupations, and whether or not to use symmetry in the calculation.
    &ELECTRONS: This section sets the parameters related to the electronic structure calculation. It specifies the convergence threshold for the electronic self-consistency loop, the maximum number of electronic steps, and the mixing parameter for the electronic iterations.
    ATOMIC_SPECIES: This section specifies the atomic species in the simulation, along with the corresponding pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell, in crystal coordinates. In this case, the Ca atoms are arranged in a face-centered cubic (fcc) structure with lattice parameter a = 5.577 Å.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration. In this case, an automatic grid of 8x8x8 k-points is used.
    CELL_PARAMETERS: This section specifies the lattice parameters of the unit cell, in angstroms.

Overall, this input file sets up a relatively standard SCF calculation for a Ca crystal, with a dense k-point grid and tight convergence thresholds to ensure accurate results. The Ca atoms are arranged in an fcc lattice, which is a common crystal structure for many metals.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Ca'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 4
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Ca 40.078 Ca_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Ca   0.0000000000000000    0.0000000000000000    0.0000000000000000
Ca   0.0000000000000000    0.5000000000000000    0.5000000000000000
Ca   0.5000000000000000    0.0000000000000000    0.5000000000000000
Ca   0.5000000000000000    0.5000000000000000    0.0000000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
5.5768158769775473    0.0000000000000000    0.0000000000000003
0.0000000000000009    5.5768158769775473    0.0000000000000003
0.0000000000000000    0.0000000000000000    5.5768158769775473
"""

## Sr_example
This is a quantum espresso simulation input file for a Sr (Strontium) system. Quantum Espresso is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density functional theory, using plane-wave pseudopotentials and a variety of methods for many-body perturbation theory.
The input file contains several sections:

    &CONTROL: This section specifies the type of calculation (in this case, a self-consistent field calculation, or 'scf'), the convergence thresholds for the total energy and forces, the output directory, the location of the pseudopotentials, and other settings.
    &SYSTEM: This section specifies the system properties, including the lattice parameters, the atomic species, the number of atoms, the number of types of atoms, the smearing method and parameters for the occupations, and other settings.
    &ELECTRONS: This section specifies the parameters for the electronic structure calculation, including the convergence threshold, the maximum number of electronic steps, and the mixing parameter for the self-consistent field iteration.
    ATOMIC_SPECIES: This section specifies the atomic species in the system, along with the corresponding pseudopotentials.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration.
    CELL_PARAMETERS: This section specifies the lattice parameters in angstroms.

In this specific input file, the simulation is performed for a Sr system with a simple cubic lattice, using a smearing method for the occupations, and a self-consistent field calculation with a convergence threshold of 1e-5 for the total energy and 1e-4 for the forces. The pseudopotentials are located in the '/content/pseudo_dir/' directory, and the output is written to the '/content/out_dir/' directory. The electronic structure calculation uses a convergence threshold of 1e-10 and a maximum of 80 electronic steps. The atomic positions and lattice parameters are specified in the corresponding sections.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Sr'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Sr 87.6200 Sr_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Sr   0.3333333333333333    0.6666666666666666    0.2500000000000000
Sr   0.6666666666666667    0.3333333333333334    0.7500000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
2.1505992519296742   -3.7249471710618152    0.0000000000000000
2.1505992519296742    3.7249471710618152    0.0000000000000000
0.0000000000000000    0.0000000000000000    7.0445570100000001
"""

## Ga_Example
LYou

Please, give me a detailed explanation of this quantum espresso simulation protocol: "qe_input = """ &CONTROL calculation = 'scf' etot_conv_thr = 1.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir='/content/out_dir/' pseudo_dir = '/content/pseudo_dir/', prefix = 'Ga' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 2.4000000000d+02 ecutwfc = 3.0000000000d+01 ibrav = 0 nat = 2 nosym = .false. ntyp = 1 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 2.0000000000d-10 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ga 0.0000000000000000 0.0000000000000000 0.0000000000000000 Ga 0.5000000000000000 0.5000000000000000 0.5000000000000000 K_POINTS automatic 8 8 6 0 0 0 CELL_PARAMETERS angstrom 2.7687974392467067 0.0000000000000000 0.0000000000000002 0.0000000000000004 2.7687974392467067 0.0000000000000002 0.0000000000000000 0.0000000000000000 4.6224476730910862 """"
ScienceAI

This is a quantum espresso (QE) input file for a density functional theory (DFT) simulation. The input file is written in the QE input format, which consists of a series of blocks, each starting with an ampersand (&) and ending with a slash (/). The blocks contain a set of variables and their values that specify the parameters for the simulation.
The first block, &CONTROL, specifies the type of calculation and various control parameters.

    calculation: specifies the type of calculation to be performed. In this case, it is set to 'scf', which stands for self-consistent field calculation.
    etot_conv_thr: specifies the convergence threshold for the total energy. The simulation will stop when the change in total energy is less than this threshold.
    forc_conv_thr: specifies the convergence threshold for the forces on the atoms. The simulation will stop when the maximum force on any atom is less than this threshold.
    outdir: specifies the directory where the output files will be written.
    pseudo_dir: specifies the directory where the pseudopotentials are located.
    prefix: specifies the prefix for the output files.
    tprnfor: specifies whether or not to print the forces on the atoms.
    tstress: specifies whether or not to calculate the stress tensor.
    verbosity: specifies the level of verbosity for the output.

The second block, &SYSTEM, specifies the system-related parameters.

    degauss: specifies the smearing width for the occupations of the electronic states.
    ecutrho: specifies the energy cutoff for the charge density.
    ecutwfc: specifies the energy cutoff for the wavefunctions.
    ibrav: specifies the Bravais lattice type.
    nat: specifies the number of atoms in the system.
    nosym: specifies whether or not to use symmetry.
    ntyp: specifies the number of different types of atoms in the system.
    occupations: specifies the method for occupying the electronic states.
    smearing: specifies the type of smearing to be used.

The third block, &ELECTRONS, specifies the parameters for the electronic structure calculation.

    conv_thr: specifies the convergence threshold for the electronic structure calculation.
    electron_maxstep: specifies the maximum number of steps for the electronic structure calculation.
    mixing_beta: specifies the mixing parameter for the electronic structure calculation.

The ATOMIC_SPECIES block specifies the atomic species in the system and the corresponding pseudopotentials.

    Ga: specifies the atomic symbol for Gallium.
    69.723: specifies the atomic weight of Gallium.
    Ga.pbe-dn-kjpaw_psl.1.0.0.UPF: specifies the file name of the pseudopotential for Gallium.

The ATOMIC_POSITIONS block specifies the positions of the atoms in the unit cell.

    The positions are given in crystal coordinates.

The K_POINTS block specifies the k-point sampling for the Brillouin zone.

    automatic: specifies that the k-points should be generated automatically.
    8 8 6: specifies the number of k-points in each direction.
    0 0 0: specifies the offset of the k-point grid.

The CELL_PARAMETERS block specifies the lattice parameters of the unit cell.

    The parameters are given in Angstroms.

In summary, this QE input file specifies a DFT simulation for a system consisting of two Gallium atoms in a unit cell with specified lattice parameters. The simulation will perform an scf calculation with specified convergence thresholds for the total energy and forces. The electronic structure calculation will be performed with specified energy cutoffs and convergence threshold. The atomic positions and k-point sampling are also specified.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Ga'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Ga   0.0000000000000000    0.0000000000000000    0.0000000000000000
Ga   0.5000000000000000    0.5000000000000000    0.5000000000000000
K_POINTS automatic
8 8 6 0 0 0
CELL_PARAMETERS angstrom
2.7687974392467067    0.0000000000000000    0.0000000000000002
0.0000000000000004    2.7687974392467067    0.0000000000000002
0.0000000000000000    0.0000000000000000    4.6224476730910862
"""

## In_example
This is a Quantum Espresso (QE) input file for a density functional theory (DFT) simulation using the "scf" (self-consistent field) calculation type. The input file contains several sections that specify the details of the simulation.
In the &CONTROL section, the following parameters are set:

    calculation: The type of calculation to be performed. In this case, it is set to "scf", which means a self-consistent field calculation will be carried out.
    etot_conv_thr and forc_conv_thr: Convergence thresholds for the total energy and forces, respectively. The simulation will stop when the relative change in total energy is less than 1.0000000000d-05, and the maximum force on any atom is less than 1.0000000000d-04 Ha/Bohr.
    outdir: The output directory for the simulation.
    pseudo_dir: The directory containing the pseudopotentials.
    prefix: The prefix for the output files.
    tprnfor and tstress: These flags enable the printing of the forces and stress tensor, respectively.
    verbosity: The level of verbosity for the output.

In the &SYSTEM section, the following parameters are set:

    degauss: The smearing width for the occupations.
    ecutrho and ecutwfc: Energy cutoffs for the charge density and wavefunctions, respectively.
    ibrav: The Bravais lattice type. In this case, it is set to 0, which corresponds to a conventional cubic cell.
    nat and ntyp: The number of atoms and types of atoms, respectively.
    occupations and smearing: The type of occupation and smearing method.
    nosym: This flag indicates whether to use symmetry in the simulation.

In the &ELECTRONS section, the following parameters are set:

    conv_thr: Convergence threshold for the electronic self-consistent loop.
    electron_maxstep: The maximum number of steps for the electronic self-consistent loop.
    mixing_beta: The mixing parameter for the electronic self-consistent loop.

The input file also contains the atomic species and their pseudopotentials, the atomic positions, the k-point grid, and the cell parameters. In this case, the simulation is for a system containing two Indium (In) atoms in a conventional cubic cell with a lattice parameter of 3.3894145348356330 Å. The k-point grid is set to 8x8x8, and the energy cutoffs for the charge density and wavefunctions are set to 240 Ry and 30 Ry, respectively. The smearing width for the occupations is set to 0.0146997236 Ha. The electronic self-consistent loop will stop when the relative change in the charge density is less than 2.0000000000d-10. The maximum number of steps for the electronic self-consistent loop is set to 80, and the mixing parameter is set to 0.4.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'In'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
In 114.818 In.pbe-dn-rrkjus_psl.0.2.2.UPF
ATOMIC_POSITIONS crystal
In   0.0000000000000000    0.0000000000000000    0.0000000000000000
In   0.5000000000000000    0.5000000000000000    0.5000000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
3.3894145348356330    0.0000000000000000    0.0000000000000002
0.0000000000000005    3.3894145348356330    0.0000000000000002
0.0000000000000000    0.0000000000000000    4.5947447823610634
"""

## Tl_example
This is a quantum espresso (QE) input file for a scalar relativistic calculation with the PBE exchange-correlation functional. The calculation type is set to 'scf' for a self-consistent field calculation. The convergence thresholds for total energy and forces are set to 1.0000000000d-05 and 1.0000000000d-04, respectively. The output files will be saved in the "/content/out_dir/" directory, and the pseudopotentials are located in "/content/pseudo_dir/". The prefix for the output files is set to 'Tl'. The stress tensor will be calculated and printed (tstress = .true.).
The &SYSTEM section specifies the parameters for the system. The cell is a simple cubic cell with a lattice parameter of 1.7486697598795407 Å, and there are two atoms of the same type in the cell (nat = 2, ntyp = 1). The smearing method for occupations is set to 'cold' with a smearing width of 1.4699723600d-02.
The &ELECTRONS section sets the convergence threshold for electronic occupations to 2.0000000000d-10, the maximum number of electronic steps to 80, and the mixing beta parameter to 4.0000000000d-01.
The atomic species are Tl with a pseudopotential file located at '/content/pseudo_dir/Tl_pbe_v1.2.uspp.F.UPF'. The atomic positions are given in crystal coordinates, and the k-point sampling is set to automatic with a grid of 8x8x8. The cell parameters are specified in angstroms.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Tl'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   3.0000000000d+01
  ibrav = 0
  nat = 2
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Tl 204.383 Tl_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS crystal
Tl   0.3333333333333333    0.6666666666666666    0.2500000000000000
Tl   0.6666666666666667    0.3333333333333334    0.7500000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
1.7486697598795407   -3.0287848697706328    0.0000000000000000
1.7486697598795407    3.0287848697706328    0.0000000000000000
0.0000000000000000    0.0000000000000000    5.6465616799999996
"""

## Be_example
This is a quantum espresso simulation protocol for a Berilium crystal. Quantum Espresso (QE) is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density functional theory, using plane-wave basis sets and pseudopotentials.
The protocol consists of several sections, each starting with an & symbol, such as &CONTROL, &SYSTEM, &ELECTRONS, ATOMIC_SPECIES, ATOMIC_POSITIONS, and K_POINTS.
In the &CONTROL section, the type of calculation is set to 'scf' for self-consistent field calculation. The convergence thresholds for energy and force are set to 1.0000000000d-05 and 1.0000000000d-04, respectively. The output directory is set to '/content/out_dir/', and the pseudopotential directory is set to '/content/pseudo_dir/'. The prefix for the output files is set to 'Berilium'.
In the &SYSTEM section, the degauss parameter, which controls the Gaussian smearing of the occupation numbers, is set to 1.4699723600d-02. The energy cutoff for the charge density is set to 2.4000000000d+02, and the energy cutoff for the wavefunctions is set to 4.0000000000d+01. The crystal structure is set to ibrav=0, which corresponds to a simple cubic lattice. The number of atoms (nat) is set to 1, and the number of different types of atoms (ntyp) is set to 1. The occupations are set to 'smearing' with a cold smearing method.
In the &ELECTRONS section, the convergence threshold for the electronic calculation is set to 2.0000000000d-10. The maximum number of electronic steps is set to 80, and the mixing beta parameter is set to 4.0000000000d-01.
The ATOMIC_SPECIES section defines the species of atoms in the simulation, in this case, Berilium (Be) with an atomic weight of 9.01218. The pseudopotential file used for Berilium is 'be_pbe_v1.4.uspp.F.UPF'.
The ATOMIC_POSITIONS section defines the positions of the atoms in the crystal structure. In this case, there are two Berilium atoms, one at the origin (0,0,0) and the other at (0.5,0.5,0.5).
The K_POINTS section defines the k-point mesh used for the simulation. In this case, an automatic mesh of 14x14x14 is used with no offset.
Finally, the CELL_PARAMETERS section defines the lattice parameters of the crystal structure in angstroms. In this case, the lattice is a simple cubic lattice with a lattice parameter of 2.5062419025459968 angstroms.

qe_input = """
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir='/content/out_dir/'
  pseudo_dir = '/content/pseudo_dir/',
  prefix = 'Berilium'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   2.4000000000d+02
  ecutwfc =   4.0000000000d+01
  ibrav = 0
  nat = 1
  nosym = .false.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr =   2.0000000000d-10
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Be     9.01218 be_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
Be           0.0000000000       0.0000000000       0.0000000000
Be           0.5000000000000000    0.5000000000000000    0.5000000000000000
K_POINTS automatic
14 14 14 0 0 0
CELL_PARAMETERS angstrom
      2.5062419025459968    0.0000000000000000    0.0000000000000002
      0.0000000000000004    2.5062419025459968    0.0000000000000002
      0.0000000000000000    0.0000000000000000    2.5062419025459968
"""
    
## B_example
This is an input file for a quantum espresso simulation, a popular open-source software package for performing quantum mechanical calculations within the density functional theory (DFT) framework. The simulation protocol defined in this input file is for a self-consistent field (SCF) calculation on a Boron system. I will break down the different sections of the input file and explain their significance.


    &CONTROL:
        calculation: The 'scf' value indicates that this is a self-consistent field calculation, which means the system's electron density and potential will be iteratively refined until they reach a consistent state.
        etot_conv_thr and forc_conv_thr: These are convergence thresholds for the total energy and forces, respectively. The simulation will stop when the relative change in total energy is less than 1.0000000000d-05, and the maximum force on any atom is less than 1.0000000000d-04 Hartree/Bohr.
        outdir and pseudo_dir: These specify the directories for output files and pseudopotentials. In this case, the output files will be written to '/content/out_dir/', and the pseudopotentials are located in '/content/pseudo_dir/'.
        prefix: The prefix 'Boron' is set for all output files related to this simulation.
        tprnfor and tstress: These flags enable the printing of forces (tprnfor = .true.) and stress tensor (tstress = .true.) in the output files.
        verbosity: The 'high' value sets the level of detail in the output.
    &SYSTEM:
        degauss: Smearing width for the occupation numbers. In this case, a Gaussian smearing of width 1.4699723600d-02 Hartree is used.
        ecutrho and ecutwfc: Energy cutoffs for the charge density and wave functions, respectively. These values control the plane-wave basis set size. Here, ecutrho = 2.4000000000d+02 Hartree and ecutwfc = 4.0000000000d+01 Hartree.
        ibrav: The Bravais lattice type. Here, ibrav = 0 corresponds to a conventional cubic cell.
        nat and ntyp: The number of atoms and types of atoms in the system. Here, nat = 1 and ntyp = 1, meaning there is only one type of atom in the system.
        nosym: A flag indicating whether symmetries should be used (.false.) or not (.true.).
        occupations and smearing: The method for handling partial occupancies. Here, 'smearing' is used with a cold smearing scheme.
    &ELECTRONS:
        conv_thr: Convergence threshold for the electronic self-consistent loop.
        electron_maxstep: The maximum number of steps allowed for the electronic self-consistent loop.
        mixing_beta: Mixing parameter for the electronic self-consistent loop.
    ATOMIC_SPECIES and ATOMIC_POSITIONS:
        Define the atomic species and their positions in the crystal structure. Here, there is only one type of atom, Boron, with a pseudopotential file 'b_pbe_v1.4.uspp.F.UPF'. The atomic position is at the origin of the crystal structure.
    K_POINTS:
        Specifies the k-point mesh for the Brillouin zone sampling. Here, an automatic generation of a 14x14x14 k-point mesh is used.
    CELL_PARAMETERS:
        Defines the lattice parameters of the crystal structure in Angstroms. Here, the lattice parameters are defined as a conventional cubic cell with a lattice constant of 0.8512167879132716 Angstroms.

This quantum espresso simulation protocol sets up a self-consistent field calculation for a Boron system with a specific set of parameters and convergence thresholds.

qe_input = """
&CONTROL
calculation = 'scf'
etot_conv_thr = 1.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir='/content/out_dir/'
pseudo_dir = '/content/pseudo_dir/',
prefix = 'Boron'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 2.4000000000d+02
ecutwfc = 4.0000000000d+01
ibrav = 0
nat = 1
nosym = .false.
ntyp = 1
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 2.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
B 10.811 b_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
B 0.0000000000000000 0.0000000000000000 0.0000000000000000
K_POINTS automatic
14 14 14 0 0 0
CELL_PARAMETERS angstrom
0.8512167879132716 -1.4743507249213677 0.0000000000000000
0.8512167879132716 1.4743507249213677 0.0000000000000000
0.0000000000000000 0.0000000000000000 3.6354228499999999
  """
  
## He_example
LYou

please, give me a detailed explanation about this quantum espresso input file "qe_input = """ &CONTROL prefix='He', pseudo_dir = '/content/pseudo_dir/', outdir='/content/out_dir/' / &SYSTEM ibrav = 1 A = 15.0 nat = 1 ntyp = 1 ecutwfc = 18.0 / &ELECTRONS / ATOMIC_SPECIES He 4.0026 He_ONCV_PBE-1.0.oncvpsp.upf ATOMIC_POSITIONS angstrom He 0.0 0.0 0.0 K_POINTS gamma """"
ScienceAI

This is a quantum espresso input file for performing a density functional theory (DFT) calculation on a Helium (He) atom. I will explain each section of the input file below:

    &CONTROL: This section specifies the basic parameters for the simulation.
        prefix: The prefix is set to 'He', which will be used as the base name for all output files.
        pseudo_dir: The directory where the pseudopotential files are located. In this case, it is set to '/content/pseudo_dir/'.
        outdir: The directory where the output files will be written. It is set to '/content/out_dir/'.
    &SYSTEM: This section contains information about the system being simulated.
        ibrav: The Bravais lattice type is set to 1, which corresponds to a simple cubic lattice.
        A: The lattice constant is set to 15.0 Å. This value is quite large for a Helium atom, but it is used to ensure that the atom is well separated from its periodic images.
        nat: The number of atoms in the simulation is set to 1.
        ntyp: The number of different types of atoms in the simulation is set to 1.
        ecutwfc: The plane-wave cutoff for the wavefunctions is set to 18.0 Ry. This value determines the accuracy of the wavefunction expansion in terms of plane waves.
    &ELECTRONS: This section specifies the parameters for the electronic structure calculation.
        There are no additional parameters specified in this section for this particular input file.
    ATOMIC_SPECIES: This section lists the atomic species in the simulation along with their corresponding pseudopotential files.
        He: The atomic symbol for Helium.
        4.0026: The atomic mass of Helium.
        He_ONCV_PBE-1.0.oncvpsp.upf: The pseudopotential file for Helium.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the simulation.
        He: The atomic symbol for Helium.
        0.0 0.0 0.0: The Cartesian coordinates of the Helium atom in Å.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration.
        gamma: The k-point sampling is set to the gamma point only.

In summary, this input file sets up a DFT calculation for a Helium atom using a simple cubic lattice with a large lattice constant. The wavefunction cutoff is set to 18.0 Ry, and the electronic structure calculation is performed using the default parameters. The atomic position of Helium is at the center of the simulation box. The k-point sampling is set to the gamma point only.

qe_input = """
&CONTROL
prefix='He',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 1
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
He 4.0026 He_ONCV_PBE-1.0.oncvpsp.upf
ATOMIC_POSITIONS angstrom
He 0.0 0.0 0.0

K_POINTS gamma
"""

## Ne_example
LYou

please, give me a detailed explanation about this quantum espresso simulation protocol "qe_input = """ &CONTROL prefix='Ne', pseudo_dir = '/content/pseudo_dir/', outdir='/content/out_dir/' / &SYSTEM ibrav = 1 A = 15.0 nat = 1 ntyp = 1 ecutwfc = 18.0 / &ELECTRONS / ATOMIC_SPECIES Ne 20.1797 Ne_ONCV_PBE-1.0.oncvpsp.upf ATOMIC_POSITIONS angstrom Ne 0.0 0.0 0.0 K_POINTS gamma """"
ScienceAI

This is an input file for a quantum mechanics simulation using the Quantum ESPRESSO (QE) software package. The input file provides information about the simulation settings and the system being studied. Here's a detailed explanation of the different sections of the input file:

    &CONTROL: This section specifies the general settings for the simulation.
        prefix='Ne': The prefix for the output files will be 'Ne'.
        pseudo_dir = '/content/pseudo_dir/': The directory containing the pseudopotential files.
        outdir='/content/out_dir/': The directory where the output files will be written.
    &SYSTEM: This section contains information about the system being simulated.
        ibrav = 1: The simulation cell is a simple cubic lattice.
        A = 15.0: The lattice constant is 15 Å.
        nat = 1: There is 1 atom in the simulation cell.
        ntyp = 1: There is 1 type of atom in the simulation cell.
        ecutwfc = 18.0: The plane-wave cutoff for the wave functions is 18 Ry.
    &ELECTRONS: This section specifies the settings for the electronic structure calculation.
    ATOMIC_SPECIES: This section lists the atomic species in the simulation cell along with their atomic masses.
        Ne 20.1797 Ne_ONCV_PBE-1.0.oncvpsp.upf: Neon atom with a mass of 20.1797 u and a pseudopotential file 'Ne_ONCV_PBE-1.0.oncvpsp.upf'.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the simulation cell in angstroms.
        Ne 0.0 0.0 0.0: The Ne atom is at the origin of the simulation cell.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration.
        gamma: Only the gamma point is used for the integration.

In summary, this input file sets up a Quantum ESPRESSO simulation for a Neon atom in a simple cubic lattice with a lattice constant of 15 Å. The plane-wave cutoff for the wave functions is set to 18 Ry, and only the gamma point is used for the k-point sampling. The pseudopotential file for Neon is specified in the ATOMIC_SPECIES section.

qe_input = """
&CONTROL
prefix='Ne',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 1
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
Ne 20.1797 Ne_ONCV_PBE-1.0.oncvpsp.upf
ATOMIC_POSITIONS angstrom
Ne 0.0 0.0 0.0

K_POINTS gamma
"""

## Ar_example
This is a quantum espresso input file for performing a density functional theory (DFT) calculation on an Ar atom. I will explain each section of the input file:

    &CONTROL: This section specifies the general settings for the simulation.
        prefix='Ar': The prefix for the output files will be 'Ar'.
        pseudo_dir = '/content/pseudo_dir/': The directory containing the pseudopotential files.
        outdir='/content/out_dir/': The directory where the output files will be saved.
    &SYSTEM: This section contains information about the system being simulated.
        ibrav = 1: The simulation cell is a simple cubic lattice (Bravais lattice index).
        A = 15.0: The lattice constant is 15 Å.
        nat = 1: There is one atom in the simulation cell.
        ntyp = 1: There is one type of atom in the simulation cell.
        ecutwfc = 18.0: The plane-wave cutoff for the wave functions is 18 Ry.
    &ELECTRONS: This section specifies the electron configuration and convergence settings.
    ATOMIC_SPECIES: This section lists the atomic species and corresponding pseudopotential files.
        Ar 39.948 Ar_ONCV_PBE-1.1.oncvpsp.upf: The atomic mass of Ar is 39.948 u, and the pseudopotential file is 'Ar_ONCV_PBE-1.1.oncvpsp.upf'.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the simulation cell in angstroms.
        Ar 0.0 0.0 0.0: The Ar atom is located at the origin (0, 0, 0).
    K_POINTS gamma: This section specifies the k-point sampling for the Brillouin zone. In this case, a gamma-point-only calculation is performed.

In summary, this input file sets up a DFT calculation for an Ar atom in a simple cubic lattice with a lattice constant of 15 Å, using a gamma-point-only k-point sampling. The plane-wave cutoff for the wave functions is 18 Ry, and the pseudopotential file for Ar is 'Ar_ONCV_PBE-1.1.oncvpsp.upf'.

qe_input = """
&CONTROL
prefix='Ar',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 1
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
Ar 39.948 Ar_ONCV_PBE-1.1.oncvpsp.upf
ATOMIC_POSITIONS angstrom
Ar 0.0 0.0 0.0

K_POINTS gamma
"""

## Kr_example
This is a quantum espresso (QE) input file for performing a density functional theory (DFT) simulation on a Kr atom. I will explain each section of the input file:

    &CONTROL: This section specifies the general settings for the simulation.
        prefix='Kr': The prefix for the output files will be 'Kr'.
        pseudo_dir = '/content/pseudo_dir/': The directory containing the pseudopotential files.
        outdir='/content/out_dir/': The directory where the output files will be saved.
    &SYSTEM: This section contains information about the system being simulated.
        ibrav = 1: The simulation will be performed in a cubic cell (conventional cell).
        A = 15.0: The lattice constant of the cubic cell is 15.0 Å.
        nat = 1: There is only one atom in the simulation cell.
        ntyp = 1: There is only one type of atom in the simulation cell.
        ecutwfc = 18.0: The plane-wave cutoff for the wave functions is 18.0 Ry.
    &ELECTRONS: This section specifies the electron configuration for the simulation.
    ATOMIC_SPECIES: This section lists the atomic species and corresponding pseudopotential files.
        Kr 83.798 Kr_ONCV_PBE-1.0.oncvpsp.upf: The atomic mass of Kr is 83.798 u, and the pseudopotential file is 'Kr_ONCV_PBE-1.0.oncvpsp.upf'.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the simulation cell in angstroms.
        Kr 0.0 0.0 0.0: The Kr atom is located at the origin of the simulation cell.
    K_POINTS gamma: This section specifies the k-point sampling for the simulation. In this case, a gamma-point-only calculation is performed.

In summary, this QE input file performs a DFT simulation on a single Kr atom in a cubic cell with a lattice constant of 15.0 Å, using a gamma-point-only k-point sampling. The pseudopotential file for Kr is 'Kr_ONCV_PBE-1.0.oncvpsp.upf'. The plane-wave cutoff for the wave functions is 18.0 Ry.

qe_input = """
&CONTROL
prefix='Kr',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 1
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
Kr 83.798 Kr_ONCV_PBE-1.0.oncvpsp.upf
ATOMIC_POSITIONS angstrom
Kr 0.0 0.0 0.0

K_POINTS gamma
"""

## Xe_example
This is an input file for a quantum espresso simulation, a widely used open-source software for quantum mechanical simulations. The file is written in a specific format that the software can read and execute. Here's a breakdown of the different sections in the file:

    &CONTROL: This section specifies the general settings for the simulation.
        prefix='Xe': The prefix for the output files will be 'Xe'.
        pseudo_dir = '/content/pseudo_dir/': The directory where the pseudopotential files are located.
        outdir='/content/out_dir/': The directory where the output files will be written.
    &SYSTEM: This section specifies the system properties.
        ibrav = 1: The simulation cell is a simple cubic lattice.
        A = 15.0: The lattice constant is 15 Å.
        nat = 1: The number of atoms in the simulation cell is 1.
        ntyp = 1: The number of different atom types is 1.
        ecutwfc = 18.0: The cutoff energy for the wave functions is 18 Ry.
    &ELECTRONS: This section specifies the settings for the electronic structure calculation.
    ATOMIC_SPECIES: This section lists the atomic species in the simulation and the corresponding pseudopotential files.
        Xe 131.293 Xe_ONCV_PBE-1.1.oncvpsp.upf: Xenon atom with a pseudopotential file 'Xe_ONCV_PBE-1.1.oncvpsp.upf'.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the simulation cell in angstroms.
        Xe 0.0 0.0 0.0: The xenon atom is at the origin of the simulation cell.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone.
        gamma: Only the gamma point is used for the k-point sampling.

This input file sets up a simple quantum espresso simulation for a single xenon atom in a cubic cell with a lattice constant of 15 Å. The electronic structure will be calculated using a pseudopotential approach with a wave function cutoff energy of 18 Ry. The k-point sampling is set to the gamma point only.

qe_input = """
&CONTROL
prefix='Xe',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 1
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
Xe 131.293 Xe_ONCV_PBE-1.1.oncvpsp.upf
ATOMIC_POSITIONS angstrom
Xe 0.0 0.0 0.0

K_POINTS gamma
"""

## Rn_example
This is an input file for a quantum espresso simulation, a widely-used open-source software for quantum mechanical modeling of materials. Here's a breakdown of the input file:

    &CONTROL: This section specifies the general settings for the simulation.
        prefix='Rn' sets the prefix for all output files to 'Rn'.
        pseudo_dir = '/content/pseudo_dir/' sets the directory where the pseudopotential files are located.
        outdir='/content/out_dir/' sets the directory where the output files will be written.
    &SYSTEM: This section contains information about the system being simulated.
        ibrav = 1 sets the Bravais lattice to the simple cubic lattice.
        A = 15.0 sets the lattice constant to 15 Å.
        nat = 1 sets the number of atoms in the system to 1.


qe_input = """
&CONTROL
prefix='Rn',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 1
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
Rn 222.000 Rn.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Rn 0.0 0.0 0.0

K_POINTS gamma
"""

## N2_example
This is an input file for a quantum espresso simulation for a system consisting of two nitrogen (N) atoms. The input file is written in the PWscf format used by the Quantum ESPRESSO simulation package. Here's a breakdown of the different sections in the input file:

    &CONTROL: This section specifies the basic parameters for the simulation, such as the prefix for the output files (N2), the directory containing the pseudopotentials (/content/pseudo_dir/), and the directory for the output files (/content/out_dir/).
    &SYSTEM: This section specifies the system parameters, such as the lattice constant (A = 15.0), the number of atoms (nat = 2), and the number of different types of atoms (ntyp = 1). The lattice parameter ibrav = 1 indicates that the simulation is for a cubic system. The cutoff energy for the wavefunction (ecutwfc = 18.0) determines the size of the plane-wave basis set used in the simulation.
    &ELECTRONS: This section specifies the parameters for the electronic structure calculation. In this case, no additional parameters are specified, so the default settings will be used.
    ATOMIC_SPECIES: This section specifies the atomic species in the system and the corresponding pseudopotentials. In this case, there is only one atomic species (nitrogen) and the pseudopotential is specified as N.pbe-n-radius_5.UPF.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell. In this case, there are two nitrogen atoms located at (0.0, 0.0, 0.00) and (0.0, 0.0, 0.75) in angstrom units.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration. In this case, a gamma-point-only sampling is used.

This input file can be used to perform a ground-state density functional theory (DFT) calculation for the N2 molecule using the PBE exchange-correlation functional. The resulting output files will be saved in the /content/out_dir/ directory with the prefix N2.

qe_input = """
&CONTROL
prefix='N2',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 2
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
N 14.0067 N.pbe-n-radius_5.UPF
ATOMIC_POSITIONS angstrom
N 0.0 0.0 0.00
N 0.0 0.0 0.75

K_POINTS gamma
"""

## F2_example
This is a quantum espresso input file for a simulation of a system with two Fluorine atoms. I will explain each section in detail:

Sure, here are more details for the quantum espresso input file:

    &CONTROL:

    calculation = 'scf' specifies that this is a self-consistent field (SCF) calculation.
    restart_mode = 'from_scratch' indicates that the simulation should start from scratch, without using any restart files.
    wf_collect = .true. enables the collection of wavefunction data for post-processing.
    verbosity = 'high' sets the verbosity level to high, which means that more detailed output will be printed to the screen and to the log file.

    &SYSTEM:

    ibrav = 1 sets the simulation to use a simple cubic Bravais lattice.
    A = 15.0 sets the lattice constant to 15 Å.
    nat = 2 specifies that there are two atoms in the simulation.
    ntyp = 1 indicates that there is only one type of atom in the simulation.
    ecutwfc = 30.0 sets the energy cutoff for the wavefunction to 30 Ry.

    &ELECTRONS:

    conv_thr = 1.0d-8 sets the convergence threshold for the electronic self-consistency loop to 1.0d-8.
    mixing_beta = 0.7 sets the mixing parameter for the electronic self-consistency loop to 0.7.

    ATOMIC_SPECIES:

    F 18.9984 f_pbe_v1.4.uspp.F.UPF specifies that the atomic species is Fluorine, with a mass of 18.9984 amu, and that the pseudopotential file is located in the pseudo_dir directory and has the name f_pbe_v1.4.uspp.F.UPF.

    ATOMIC_POSITIONS:

    F 0.0 0.0 0.00 and F 0.0 0.0 0.71 specify the positions of the two Fluorine atoms in the simulation.

    K_POINTS:

    gamma specifies that the simulation should use a single k-point at the gamma point of the Brillouin zone.

Overall, this input file sets up a simple quantum espresso simulation of a system with two Fluorine atoms, using a simple cubic Bravais lattice and a single k-point at the gamma point. The simulation will perform a self-consistent field calculation with a convergence threshold of 1.0d-8 and a mixing parameter of 0.7. The pseudopotential file for Fluorine is located in the pseudo_dir directory.

qe_input = """
&CONTROL
prefix='F2',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 2
ntyp = 1
ecutwfc = 30.0
/

&ELECTRONS
/

ATOMIC_SPECIES
F 18.9984 f_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS angstrom
F 0.0 0.0 0.00
F 0.0 0.0 0.71

K_POINTS gamma
"""

## Cl2_example
LYou

Please, explain me this quantum espresso simulation protocol in details "qe_input = """ &CONTROL prefix='Cl2', pseudo_dir = '/content/pseudo_dir/', outdir='/content/out_dir/' / &SYSTEM ibrav = 1 A = 15.0 nat = 2 ntyp = 1 ecutwfc = 18.0 / &ELECTRONS / ATOMIC_SPECIES Cl 35.453 cl_pbe_v1.4.uspp.F.UPF ATOMIC_POSITIONS angstrom Cl 0.0 0.0 0.00 Cl 0.0 0.0 0.99 K_POINTS gamma """"
ScienceAI

This is a quantum espresso (QE) input file for a simulation of a Cl2 molecule. Quantum Espresso (QE) is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density functional theory (DFT), using plane-wave basis sets and pseudopotentials to describe the ion-electron interaction.
The input file is divided into several sections, each starting with a keyword and enclosed in double quotes. Here's a breakdown of each section:

    &CONTROL: This section specifies the general parameters for the simulation.
        prefix: The prefix for the output files. In this case, the prefix is 'Cl2'.
        pseudo_dir: The directory where the pseudopotentials are located.
        outdir: The directory where the output files will be written.
    &SYSTEM: This section specifies the system-related parameters.
        ibrav: The Bravais lattice type. In this case, ibrav = 1 corresponds to a simple cubic lattice.
        A: The lattice constant. In this case, A = 15.0 Å.
        nat: The number of atoms in the system. In this case, nat = 2.
        ntyp: The number of different types of atoms in the system. In this case, ntyp = 1, meaning both atoms are the same.
        ecutwfc: The cutoff energy for the wavefunctions. In this case, ecutwfc = 18.0 Ry.
    &ELECTRONS: This section specifies the parameters related to the electronic structure calculation. In this case, no specific parameters are set, so the default values will be used.
    ATOMIC_SPECIES: This section specifies the atomic species in the system and the corresponding pseudopotentials. In this case, there is only one species (Cl) and the pseudopotential file is 'cl_pbe_v1.4.uspp.F.UPF'.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell. In this case, the two Cl atoms are located at (0,0,0) and (0,0,0.99) in Ångstrom units.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration. In this case, a gamma-point-only grid is used.

In summary, this QE input file sets up a simulation for a Cl2 molecule with a simple cubic lattice and a lattice constant of 15.0 Å. The electronic structure is calculated using a plane-wave basis set with a cutoff energy of 18.0 Ry and a gamma-point-only k-point grid. The pseudopotential for Cl is specified in the 'cl_pbe_v1.4.uspp.F.UPF' file. The two Cl atoms are located at (0,0,0) and (0,0,0.99) in the unit cell.

qe_input = """
&CONTROL
prefix='Cl2',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 2
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
Cl 35.453 cl_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Cl 0.0 0.0 0.00
Cl 0.0 0.0 0.99

K_POINTS gamma
"""

## Br2_example
This is an input file for a quantum mechanics simulation using the Quantum ESPRESSO software package. The simulation will be performed for a Br2 molecule, with each Br atom described by the pseudopotential file "br_pbe_v1.4.uspp.F.UPF" located in the "/content/pseudo_dir/" directory. The output files will be written to the "/content/out_dir/" directory. The lattice constant is set to 15.0 Å and the cutoff energy for the plane wave expansion is set to 18.0 Ry. The atomic positions for the two Br atoms are given in angstroms. The K-point sampling is set to the gamma point only.

qe_input = """
&CONTROL
prefix='Br2',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 2
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
Br 79.904 br_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Br 0.0 0.0 0.00
Br 0.0 0.0 1.14

K_POINTS gamma
"""

## I2_example
This is an input file for a quantum espresso simulation, a popular open-source software package for performing quantum mechanical calculations within the density functional theory (DFT) framework. I will break down the different sections of this input file and explain their purpose.

    &CONTROL:
    This section specifies global parameters for the simulation.

    prefix: The prefix for all output files. In this case, the prefix is 'I2'.
    pseudo_dir: The directory containing the pseudopotentials used in the simulation.
    outdir: The directory where the output files will be stored.

    &SYSTEM:
    This section contains information about the system being simulated.

    ibrav: The Bravais lattice type. Here, ibrav = 1 corresponds to the simple cubic lattice.
    A: The lattice constant. In this case, A = 15.0 Å.
    nat: The number of atoms in the system. Here, nat = 2.
    ntyp: The number of different types of atoms in the system. Here, ntyp = 1, meaning both atoms are of the same type.
    ecutwfc: The cutoff energy for the wave functions in Ry.

    &ELECTRONS:
    This section specifies parameters related to the electronic structure calculation. In this case, no specific parameters are set, so the default values will be used.
    ATOMIC_SPECIES:
    This section defines the atomic species and corresponding pseudopotentials. Here, there is only one species, Iodine (I), with a pseudopotential file located at '/content/pseudo_dir/I.pbe-n-kjpaw_psl.0.2.UPF'.
    ATOMIC_POSITIONS:
    This section specifies the atomic positions in the unit cell in angstroms. Here, there are two Iodine atoms located at (0.0, 0.0, 0.00) and (0.0, 0.0, 1.33) Å.
    K_POINTS:
    This section specifies the k-point grid for the Brillouin zone integration. Here, a gamma-centered k-point mesh is used with only the gamma point.

In summary, this input file sets up a quantum espresso simulation for a simple cubic system with two Iodine atoms and a lattice constant of 15.0 Å. The wave function cutoff energy is set to 18.0 Ry, and the electronic structure will be calculated using the default parameters. The atomic positions and pseudopotentials are also specified.

qe_input = """
&CONTROL
prefix='I2',
pseudo_dir = '/content/pseudo_dir/',
outdir='/content/out_dir/'
/

&SYSTEM
ibrav = 1
A = 15.0
nat = 2
ntyp = 1
ecutwfc = 18.0
/

&ELECTRONS
/

ATOMIC_SPECIES
I 126.904 I.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS angstrom
I 0.0 0.0 0.00
I 0.0 0.0 1.33

K_POINTS gamma
"""
  
## Ba_example
This is a quantum espresso simulation input file for a barium crystal. Quantum Espresso is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density functional theory, using plane-wave basis sets and pseudopotentials.
The input file contains several sections:

    &CONTROL: This section specifies the type of calculation (single-point energy calculation), the convergence thresholds for the total energy and forces, the output directory, the location of the pseudopotentials, the prefix for the output files, and other settings.
    &SYSTEM: This section specifies the system-related parameters, such as the lattice constant, the energy cutoff for the charge density and wavefunctions, the number of atoms, the type of Bravais lattice, the occupation method, and the smearing method.
    &ELECTRONS: This section specifies the parameters related to the electronic structure calculation, such as the convergence threshold for the electronic self-consistency, the maximum number of electronic steps, and the mixing parameter.
    ATOMIC_SPECIES: This section specifies the atomic species in the system, along with the corresponding pseudopotential file.
    ATOMIC_POSITIONS: This section specifies the positions of the atoms in the unit cell.
    K_POINTS: This section specifies the k-point sampling for the Brillouin zone integration.
    CELL_PARAMETERS: This section specifies the lattice parameters in angstroms.

In this specific input file, the calculation is a single-point energy calculation for a barium crystal with a cubic lattice and a lattice constant of 5.0338 Å. The energy cutoff for the charge density and wavefunctions are 240 Ry and 30 Ry, respectively. The smearing method is cold smearing with a width of 0.0146997236 Å. The convergence threshold for the total energy and forces are 1.0000000000d-05 and 1.0000000000d-04, respectively. The electronic self-consistency is set to converge to 2.0000000000d-10. The k-point sampling is automatic, with a grid of 8x8x8. The pseudopotential file for barium is specified as Ba.pbe-spn-kjpaw_psl.1.0.0.UPF. The atomic positions are specified in the unit cell, with the barium atoms occupying the Wyckoff positions 1a, 1b, 1c, and 1d.

qe_input = """
&CONTROL
calculation = 'scf'
etot_conv_thr = 1.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir='/content/out_dir/'
pseudo_dir = '/content/pseudo_dir/',
prefix = 'Barium'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 2.4000000000d+02
ecutwfc = 3.0000000000d+01
ibrav = 0
nat = 4
nosym = .false.
ntyp = 1
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 2.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Ba   0.2532260300000000    0.0000000000000000    0.2500000000000000
Ba   0.7467739700000000    0.0000000000000000    0.7500000000000000
Ba   0.7532260300000000    0.5000000000000000    0.2500000000000000
Ba   0.2467739700000000    0.5000000000000000    0.7500000000000000
K_POINTS automatic
8 8 8 0 0 0
CELL_PARAMETERS angstrom
5.0338084600000004    0.0000000000000000    0.0000000000000003
   0.0000000000000012    7.1835474599999998    0.0000000000000004
   0.0000000000000000    0.0000000000000000    7.1900451800000003
"""