Lab 5 relax and vc-relax (optimization of atomic positions and cell parameters) in Quantum Espresso.

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How to install Quantum-Espresso? :    • Lab 1: Installation of Latest Quantum...  
How to create input file? : (1)    • Lab 3.1 : Write input SCF file for Qu...   OR
(2)    • Lab 3.2 : Generate input SCF file for...  
How to download pseudo-potential? :    • Lab 2: Downloading CIF and Pseudopote...  

Download pseudopotentail :
www.quantum-espresso.org/upf_files/C.pbe-n-rrkjus_…


relax.in
======
&CONTROL
calculation = 'relax'
forc_conv_thr = 0.001
pseudo_dir = '.'
disk_io = 'none'
/

&SYSTEM
a = 2.46729e+00
c = 7.80307e+00
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 5.00000e+01
ibrav = 4
nat = 4
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
/

&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/

K_POINTS {automatic}
6 6 2 0 0 0

ATOMIC_SPECIES
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
C 0.000000 0.000000 0.250000
C 0.000000 0.000000 0.750000
C 0.333333 0.666667 0.250000
C 0.666667 0.333333 0.750000


vcrelax.in
=========
&CONTROL
calculation = 'vc-relax'
forc_conv_thr = 0.001
pseudo_dir = '.'
disk_io = 'none'
/

&SYSTEM
a = 2.46729e+00
c = 7.80307e+00
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 5.00000e+01
ibrav = 4
nat = 4
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
/

&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dofree = "all"
cell_dynamics = "bfgs"
press = 0.0
press_conv_thr = 0.5
/
K_POINTS {automatic}
6 6 2 0 0 0

ATOMIC_SPECIES
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
C 0.000000 0.000000 0.250000
C 0.000000 0.000000 0.750000
C 0.333333 0.666667 0.250000
C 0.666667 0.333333 0.750000


Final graphite.in
============
&CONTROL
calculation = 'scf'
pseudo_dir = '.'
disk_io = 'none'
/

&SYSTEM
celldm(1) = 4.660800451
celldm(3) = 3.164154417
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 5.00000e+01
ibrav = 4
nat = 4
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
/

&ELECTRONS

/

K_POINTS {automatic}
6 6 2 0 0 0

ATOMIC_SPECIES
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
C -0.000000000 -0.000000000 0.250000000
C 0.000000000 -0.000000000 0.750000000
C 0.333333000 0.666667000 0.250000000
C 0.666667000 0.333333000 0.750000000