Utility

Warning

This page is under construction

There are several utility programs for pre- and post-processing for the STATE code, which are located in the utility directory.

chkinpf

This program performs a very minimum test of the input file. chkinpf also generates a VESTA or XSF file to check the input geometry.

Usage:

$ chkinpf [input_file]

Type:

$ chkinpf -h

for other options.

geom2nfinp

This program generates an XYZ/XSF file or STATE input file from the GEOMETRY file.

Usage:

$ geom2nfinp -i [STATE input] -o [output file] -g [GEOMETRY file] [-xyz|-xsf] [-h]

The “output file” is the XYZ/XSF or STATE new input file.

Type:

$ geom2nfinp -h

for help.

state2ev.sh

This program extract energy and total energy from the STATE output file.

Usage:

$ state2ev.sh [STATE output1] [STATE output2] ... [STATE outputN]

eosfit

This program fits the total energy as a function of volume to the Murnaghan equation of states.

Usage:

$ eosfit [E-V data]

where [E-V data] should contain volume (Bohr^3, 1st column) and total energy (Hartree, 2nd column). Estimated total energy, volume, bulk modulus at the equilibrium are printed to eosfit.param.

energy2band

This program convert the energy.data file generated in the band structure calculation. Numbers of bands and k-points, and the energy zero should be specified.

Usage:

$ energy2band

state2pdos.pl

This script extracts density of states projected onto atomic orbitals (AOLDOS) from the STATE output.

Usage:

$ state2pdos.pl [STATE output]

Note

In the spin-polarized case NSPIN=2, spin-up and spin-down PDOSs are printed in the output. Use wc to count the line number and split to divide the data.

chg2xsf

This program converts nfchgt_r.data, charge density data in the native STATE format, into the XSF format. This can be used to visualize the LDOS data for the STM simulation.

state2chgpro.sh

This script extract the planar averages of charge density, local (hartree + XC) potential, and hartree potential from the STATE output.

Usage:

$ state2chgpro.sh [STATE output]

gif

This program reads the calculated forces, constructs the dynamical matrix, and compute the vibrational frequencies. Eigen modes are also printed.

Usage:

$ gif -f nffroce.data

For other options, type:

$ gif -h