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Fix CASTEP test comms_transpose_exchange error #70

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Merged
merged 1 commit into from
Jul 29, 2025
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Fix CASTEP test comms_transpose_exchange error #70

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8 changes: 2 additions & 6 deletions tests/apps/castep/src/al3x3.param
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Original file line number Diff line number Diff line change
Expand Up @@ -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