A standard input file for the pw.x executable (the main engine for self-consistent field calculations) is organized into and Cards . 1. Essential Namelists
: For those using a GUI, SCM's QE Examples offer downloadable files compatible with their driver.
Below is a simple example for a SCF calculation:
: Specifies physical properties like the Bravais lattice type ( ibrav ), lattice parameters ( A or celldm ), number of atoms ( nat ), and the kinetic energy cutoff ( ecutwfc ).
&CONTROL calculation = 'scf' prefix = 'si' outdir = './tmp' pseudo_dir = './pseudo' / &SYSTEM ibrav = 2, celldm(1) = 10.26, nat = 2, ntyp = 1 ecutwfc = 20.0 / &ELECTRONS conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS (automatic) 4 4 4 1 1 1 Use code with caution. Where to Download Example Files
: Lists the atom name, mass, and the specific pseudopotential file to use.
: Defines the type of calculation (e.g., 'scf' , 'relax' , 'bands' ) and the directory for pseudopotential files ( pseudo_dir ).
