[QE-users] How to get piezoelectric response?

Hi users, I am running Al16 N16 scf (pw.x) and phG (ph.x) calculations for 32 atoms. Both scf and phG calculations run smoothly. I need to get d33 (piezoelectric response), e33 (stress constant) and c33 (elastic constant). I know these are related by (d33=e33/c33). Can you please suggest a

Re: [QE-users] seeking hints for nscf convergence in supercell

I'll follow your indications and, if the case, I'll feel free to phone you :D Feel free indeed! We must think and act "corporate" :-o :-D The answer to the first question is honestly no, I took ecutwfc to a colleague of mine (for simple cell, not supercell) This depends only on the

Re: [QE-users] Sub Orbital Order in PDOS

Yes, there is. Look at the end of this file: your-QE-6.8/PP/Doc/INPUT_PROJWFC.txt HTH Giuseppe Quoting Satyasiban Dash ph19d005 : Dear Users I used qe 6.8 to calculate projwf and pdos contain data for each indivisual orbital and total density of state for that prticular orbital. Now is there

[QE-users] Sub Orbital Order in PDOS

Dear Users I used qe 6.8 to calculate projwf and pdos contain data for each indivisual orbital and total density of state for that prticular orbital. Now is there any way to distinguish sub oorbital like px,py,pz from those coloums. Thank You. Satya Research Scholar IIT Madras

Re: [QE-users] seeking hints for nscf convergence in supercell

Hi Giuseppe, thanks a lot for your time and support! The answer to the first question is honestly no, I took ecutwfc to a colleague of mine (for simple cell, not supercell) and ecutrho for USPP from the qe indications, I'll work on this. For the sampling, the final purpose is transport

Re: [QE-users] seeking hints for nscf convergence in supercell

Dear Patrizio Are you sure you need ecutwfc=100 Ry and ecutrho=12*ecutwfc to converge US pseudopotentials? Have you performed convergence tests on simple systems or flicked through sssp tables (I see 30/240 for pslibrary US Mg and 40/320 for gbrv US Sb...)? However, for your nscf step you

[QE-users] seeking hints for nscf convergence in supercell

Hello everybody, I'm seeking advice to fasten nscf convergence (or make it possible). I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare with simple Mg3Sb2 cell (5 atoms). The calculation track is scf

Re: [QE-users] Negative pressure convention

Dear Valeria, negative pressures mean that the lattice wants to contract (the energy is lower at smaller volumes) Best, Matteo Il giorno mar 19 ott 2021 alle ore 05:24 valeria arteaga muñiz < valitze...@hotmail.com> ha scritto: > Hello everyone, > > > > I am trying to run some MD with pw.x,