2017-03-22 05:29:27 +08:00
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A collection of simple tools for specific tasks:
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ev.x :
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Run interatively. It reads a file containing 2 columns: lattice parameter and
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corresponding total energy, it gives in output optimized lattice parameter,
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bulk modulus and more.
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Contributions by Eyvaz Isaev
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dist.x :
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2017-03-22 22:16:08 +08:00
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Same input as pw.x, find distances, nearest neighbors, angles taking into
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account periodicity - now a link to pw.x
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2017-03-22 05:29:27 +08:00
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ibrav2cell.x :
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read a &system namelist containing only ibrav and celldm(1..6) (same meaning as in pw.x and cp.x)
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prints on standard output the unit cell in Bohr
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cell2ibrav.py :
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python script that takes a unit cell in Bohr or Angstrom units and find the value
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of ibrav and celldm(1..6) that generate it. Run 'cell2ibrav.py -h' for help.
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(it works in the stupidest way possible, by checking all of them, it uses ibrav2cell.x)
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pwi2xsf.sh, pwo2xsf.sh :
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convert a pw.x input or output to the xcrysden format
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qeout2axsf.sh :
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convert pw.x output to aniimated xcrysden file
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cif2qe.sh :
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generate a pw.x format from the crystal structure in a cif file
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castep2qe.sh :
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convert a CASTEP input to pw.x
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md_analyzer.sh :
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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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