diff --git a/tests/apps/castep/src/al3x3.param b/tests/apps/castep/src/al3x3.param index 60dbe10..97a2641 100644 --- a/tests/apps/castep/src/al3x3.param +++ b/tests/apps/castep/src/al3x3.param @@ -8,21 +8,17 @@ metals_method : dm mixing_scheme : pulay finite_basis_corr : 0 smearing_width : 0.1 eV +max_scf_cycles : 40 nup : 648 ndown : 648 nextra_bands : 120 rand_seed : 1 fix_occupancy : f spin_fix : -1 -write_none : true ! Select optimisation choices for max. speed num_dump_cycles : 0 opt_strategy_bias : +3 page_wvfns : 0 -popn_calculate : false - -! Uncomment to use SMP optimisations in FFT -num_proc_in_smp : 4 - +popn_calculate : false \ No newline at end of file