qetools 1.1.0

A command line helper for QuantumEspresso calculations

QETools

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:

-c [CALCULATION]

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.

Others

-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.

-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