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XYZtoQE(1) Manual Page

Name

XYZtoQE - Generate QE input from a XYZ file.

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

Description

Generate QE input from a XYZ 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.

Arguments

file

XYZ file to be converted.