It is a command line helper to run comman quantum espresso calculations.
Usage:
qetools -c [CALCULATION] [OTHER ARGS]
Info:
By default PBE, PBESOL and LDA (all ONCV) pseudo-potentials are downloaded.
Arguments:
encut, kgrid, vacuum - respective convergences.
vc-relax - variable cell relaxation.
pressure - to get structure at required (compressed) pressure.
- *-rp* required pressure in kbars.
- *-ic* intial compression factor (default 0.9).
eos - fits equation of state using ASE.
- *-ns* number of structures to consider for fitting (default 10).
harmonic - energy vs. displacement plot for selected atoms in selected directions.
- *-aid* index of atom(s) to displace, by default all unique atoms will be displaced.
- *-dd* direction of displacement, default ( -dd 0 1 2 ).
scf - single point energy calculation (All the below calculations require completed 'scf' calculation).
nscf - to be done after 'scf' calculation, with finer grid.
bands - electronic band structure calculation, by default ase.dft.bandpath will be used, saves plot.
dos - electronic dos calculation, saves plot.
ph_pre - setting up phonon calculation (must).
ph_mid - creates a script which can be run on multiple jobs for ph.x calcuations.
ph_post - after ph_mid or ph_pre, completes phonon calculation, returns flfrc file.
ph_bands - phonon bandstructure.
ph_dos - phonon density of states.
epw_pre - setting up for EPW calculation (to be done after 'scf', 'ph_post').
epw_post - Performs EPW calculation.
-e [ENCUT][Ry] (default 50).
-k [KGRID] (default 4 4 4).
-v [VACUUM][ANG] (default 10) * -vdr vacuum direction 1,2,3 for x,y,z direction (must for vacuum calcs) -t [THRESHOLD] (default 0.01)
-ppn [NODES] (default available/2)
-ppd [PSEUDOPOTENTIAL DIRECTORY] lda, pbe, pbesol can be used to use default potentials. Otherwise expects path where PPs are present in the format 'Cu.UPF' (default pbe).
-f ASE readable structure file.
-emin, -emax y-axis limits for electronic bandstructure plot.
-asr acoustic sum rule for ph_post, (default simple).
-nq number of q(k) points in bandstructures.
-bp bandpath for bandstructures like 'GXLMK', default from ase.bandpath.
-npool npool for epw related calcs.
-par parameters file in the following format (for pw.x, ph.x, dos.x, epw.x)
ecutwfc 80
calculation scf
...
Example: qetools -c scf -e 80 -k 4 4 4 -f si.cif -ppd lda -ppn 8 -par parameters.txt