Dear all, recently I have installed the latest version of QE (Quantum ESPRESSO 5.10). I tried to set a hybridfunctional calculation (pbe0). I have used a mixture of NC-PP and US-PP. At the beginning the calculation seems to run properly. However, after/during the first few EXX-steps the run seems to stuck. But it did not crash (no error messages). It just keeps on running without writing output anymore. You can find the input-file below.
Is this problem related to the PP-Mixing? Without using US-PP (Ta.pbe-nsp-van.upf ) I dont observe such issues. In adition each done EXX-steps take very long time compaired to the none mixing case (> 400000s). Best regards Florian PS: Unfortunatly one of my favorite features - restart from hard crashes - is no longer supported. Are there plans to change this feature back. ##input-file## &control calculation = 'scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. pseudo_dir = './pseudo', outdir='./scratch' prefix='HfO2_R', / &system celldm(1) = 19.5260000 ibrav= 0, nat= 96, ntyp= 3, nbnd=400, nosym=.TRUE. ecutwfc =40.0, occupations='smearing', smearing='gaussian', degauss=0.01 nspin=2, tot_magnetization=1, input_dft='pbe0', nqx1 = 1, nqx1 = 1, nqx3 = 1, exxdiv_treatment='gygi-baldereschi' ecutvcut=0.7 x_gamma_extrapolation = .TRUE. / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 5.0d-6 / ATOMIC_SPECIES Hf 178.49 hf_semi_NC_ebn_3.upf O 15.999 o_pbe.upf Ta 180.95 Ta.pbe-nsp-van.upf CELL_PARAMETERS ... _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
