Dear Florian Let us say first that the EXX-US and EXX-PAW implementations are still at a very experimental stage. In my experience the calculations are always longer than the corresponding EXX-NC ones performed with higher ecutwfc, and they also often fail. However, you can largely improve the speed of your EXX-NC calculation by using the adaptive threshold (in &electrons) and, if your system is not a metal, the ecutfock cutoff (you can very safely optimize the geometry at ecutfock=ecutwfc and perform a final scf at ecutfock=2×ecutwfc). HTH Giuseppe
Giuseppe Mattioli ISM-CNR Italy Florian Lazarevic <[email protected]> ha scritto: > 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
