semvec/pypi-packages huggingface dataset:
qetools 1.1.1
A command line helper for QuantumEspresso calculations
License: MIT
Requires Python: >=3.6
Keywords: quantum espresso dft harishpvv

# 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.

**-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