Force Field XXYZtoQE(1)
Synopsis
XYZtoQE [-hV] [--hx] [--ct=1.0e-8] [--ec=1.0e-6] [--ef=1.0e-4] [--em=1500] [--ke=50.0] [--mb=0.5] [--ns=500] [--rho=500.0] file
Options
- --ct, --conv_thr=1.0e-8
- Convergence threshold for self consistency.
- --ec, --etot_conv_thr=1.0e-6
- Convergence threshold on total energy (a.u) for ionic minimization.
- --ef, --forc_conv_thr=1.0e-4
- Convergence threshold on forces (a.u) for ionic minimization.
- --em, --electron_maxstep=1500
- Maximum number of iterations in a scf step.
- -h, --help
- Print command help and exit.
- --hx, --hexagonal
- Perform QE on hexagonal system.
- --ke, --ecutwfc=50.0
- Kinetic energy cutoff (Ry) for wavefunctions.
- --mb, --mixing_beta=0.5
- Mixing factor for self-consistency.
- --ns, --nstep=500
- Number of structural optimization steps performed in this run.
- --rho, --ecutrho=500.0
- Kinetic energy cutoff (Ry) for charge density and potential.
- -V, --version
- Print the Force Field X version and exit.