README
1A collection of simple tools for specific tasks:
2
3ev.x :
4 Run interatively. It reads a file containing 2 columns: lattice parameter and
5 corresponding total energy, it gives in output optimized lattice parameter,
6 bulk modulus and more.
7 Contributions by Eyvaz Isaev
8
9dist.x :
10 Same input as pw.x, find distances, nearest neighbors, angles taking into
11 account periodicity - now a link to pw.x
12
13ibrav2cell.x :
14 read a &system namelist containing only ibrav and celldm(1..6) (same meaning as in pw.x and cp.x)
15 prints on standard output the unit cell in Bohr
16
17cell2ibrav.py :
18 python script that takes a unit cell in Bohr or Angstrom units and find the value
19 of ibrav and celldm(1..6) that generate it. Run 'cell2ibrav.py -h' for help.
20 (it works in the stupidest way possible, by checking all of them, it uses ibrav2cell.x)
21
22pwi2xsf.sh, pwo2xsf.sh :
23 convert a pw.x input or output to the xcrysden format
24
25qeout2axsf.sh :
26 convert pw.x output to aniimated xcrysden file
27
28cif2qe.sh :
29 generate a pw.x format from the crystal structure in a cif file
30
31castep2qe.sh :
32 convert a CASTEP input to pw.x
33
34md_analyzer.sh :
35 it reads the pw.x output of an md run and prints, for each step, total, kinetic and potential energies, and temperature
36
37