Hi everyone, I ran a ph.x-calculation with such input: ``` &Inputph outdir = './' prefix = 'rutile' fildyn = 'rutile.dyn' nq1 = 3 nq2 = 3 nq3 = 3 ldisp = .true. verbosity = 'high' tr2_ph = 1.0d-14 nmix_ph = 10 / ``` and the procedure has terminated correctly, I cannot attach the output file due to its size, but the phonons calculated in each selected point are positive. Then I ran a q2r.x calculation with this input: ``` &INPUT prefix = 'rutile' fildyn = 'rutile.dyn' flfrc = 'rutile.fc' zasr = 'crystal' / ``` and lately a matdyn.x with this input: ``` &INPUT asr = 'crystal' flfrc = 'rutile.fc' flfrq = 'rutile.freq' flvec = 'rutile.modes' q_in_band_form = .true. / 7
0.0000000000 0.0000000000 0.0000000000 60 !GAMMA 0.5000000000 0.5000000000 0.0000000000 60 !M 0.0000000000 0.5000000000 0.0000000000 60 !X 0.0000000000 0.0000000000 0.0000000000 60 !GAMMA 0.0000000000 0.0000000000 0.5000000000 60 !Z 0.0000000000 0.5000000000 0.5000000000 60 !R 0.5000000000 0.5000000000 0.5000000000 60 !A ``` from the latter, I obtain negative (immaginary) frequency in the output, and in general the bands are all messed up, while the frequency obtained in the first ph.x step are reasonable. Is it an error? How do I get rid of it? Thank you in advance!
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
