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A collection of simple tools for specific tasks:
ev.x :
Run interatively. It reads a file containing 2 columns: lattice parameter and
corresponding total energy, it gives in output optimized lattice parameter,
bulk modulus and more.
Contributions by Eyvaz Isaev
dist.x :
Same input as pw.x, find distances, nearest neighbors, angles taking into
account periodicity - now a link to pw.x
ibrav2cell.x :
read a &system namelist containing only ibrav and celldm(1..6) (same meaning as in pw.x and cp.x)
prints on standard output the unit cell in Bohr
cell2ibrav.py :
python script that takes a unit cell in Bohr or Angstrom units and find the value
of ibrav and celldm(1..6) that generate it. Run 'cell2ibrav.py -h' for help.
(it works in the stupidest way possible, by checking all of them, it uses ibrav2cell.x)
pwi2xsf.sh, pwo2xsf.sh :
convert a pw.x input or output to the xcrysden format
qeout2axsf.sh :
convert pw.x output to aniimated xcrysden file
cif2qe.sh :
generate a pw.x format from the crystal structure in a cif file
castep2qe.sh :
convert a CASTEP input to pw.x
md_analyzer.sh :
it reads the pw.x output of an md run and prints, for each step, total, kinetic and potential energies, and temperature
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