Hi All, I am a new user to Quantum Espresso, therefore this may be a bit trivial but I any help would be very welcome.
I am attempting a relax calculation using espresso version 5.0.2, for the geometry optimisation of a perovskite structure. For the input below, the calculation runs, however does not compute any forces and convergence without geometry optimisation to the original structure, with 0 bfgs steps. I am able to perform an expected relaxation if alter the initial atomic positions to asymmetric: (i.e.) an oxygen molecule from: O (0.500 0.5 0.0) to O(0.499 0.5 0.0). Please may someone shed some light on to why this is the case, and if there is anything wrong with my input. Thanks Zarah Zbaiyee at gmail.com &CONTROL calculation = "relax", prefix = "CO", pseudo_dir = "/Users/zarahbaiyee/espresso-5.0.2/pseudo", outdir = "/Users/zarahbaiyee/tmp", forc_conv_thr = 1.0D-5 / &SYSTEM ibrav = 0, nat = 5, ntyp = 3, ecutwfc = 60, ecutrho = 420, / &ELECTRONS conv_thr = 1.D-7, mixing_beta = 0.7D0, electron_maxstep = 400 / &IONS / CELL_PARAMETERS bohr 7.60 0.0 0.0 0.0 7.60 0.0 0.0 0.0 7.60 ATOMIC_SPECIES Ba 137.32 Ba.pbe-mt_fhi.UPF Fe 55.84 Fe.pbe-mt_fhi.UPF O 15.99 O.pbe-kjpaw.UPF ATOMIC_POSITIONS {crystal} Ba 0.000 0.0 0.0 0 0 0 Fe 0.500 0.5 0.5 O 0.000 0.5 0.5 O 0.500 0.0 0.5 O 0.500 0.5 0.0 K_POINTS {automatic} 9 9 9 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140228/718a2341/attachment.html