Re: [QE-users] possible bug in bands calculation

The problem is related to different segments in the BZ not being the same length but all are divided into 50 points according to your input. The issue can be resolved if you divide the segments according to almost their lengths. So if G-M is twice longer than M-L, then divide the first by 50

[QE-users] possible bug in bands calculation

Hi! I see some weirdness that would highly appreciate help with or comments. This is bands pathway for ibrav = 7: K_POINTS crystal_b 8 0.0 0.0 0.0 50 !G 0.5 0.0 0.0 50 !M 0.5 0.0 0.5 50 !L 0.0 0.0 0.0 50 !G 0.5 0.5 0.0 50 !K 0.5 0.5 0.5 50 !H 0.0 0.0 0.0 50 !G 0.0 0.0 0.5 1 !A >From bands.x

[QE-users] Fixing atomic positions while vc-relax with cell_dofree

Dear users, Is there any way to fix atomic positions while relaxing the unit-cell with cell_dofree? I tried cell_dofree='z' with ATOMIC_POSITIONS (angstrom) Atome1  X Y Z  [some unfixed positions]   Atome2  X Y Z 0 0 0 [some fixed positions] But the fixed atomic positions still move

[QE-users] [SPAM] Question regarding frequency

I want to plot phonon band structure and the frequency in THz but the data obtained with the help of quantum espresso is in 1/cm . Then how I convert the frequency  file data points  in THz. Please help me regarding this.With Regards Shubham Sent from Mail for Windows 

[QE-users] (no subject)

Dear sir I want to post question. Help me related to this. With Regards Shubham ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] new qe superfeatures

I have received it. I have the impression when pw.x add the k+q points, or when simmetry is applied, the order of k-points is not what the example expects, but the information is there. I do not have time to work on this issue before a few days. htht -- Lorenzo Paulatto - Paris On Jan 23 2022,