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SIAB_INPUT_new
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SIAB_INPUT_new
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# PROGRAM CONFIGURATION
mpi_command mpirun -np 8
abacus_command abacus
# ELECTRONIC STRUCTURE CALCULATION
pseudo_dir /root/abacus-develop/pseudopotentials/sg15_oncv_upf_2020-02-06/1.0
pesudo_name Si_ONCV_PBE-1.0.upf
ecutwfc 60
bessel_nao_rcut 6 7 8 9 10
smearing_sigma 0.01 # optional, default 0.015
# SIAB PARAMETERS
optimizer pytorch.SWAT # optimizers, can be pytorch.SWAT, SimulatedAnnealing, ...
spill_coefs 2.0 1.0 # order of derivatives of wavefunction to include in Spillage, can be 0 or 1.
max_steps 1000
# REFERENCE SYSTEMS
# shape nbands nspin bond_lengths
dimer 8 1 1.62 1.82 2.22 2.72 3.22
trimer 10 1 1.9 2.1 2.6
# ORBITALS
# zeta_notation shape nbands_ref orb_ref
SZ dimer 4 none
DZP dimer 4 SZ
TZDP trimer 6 DZP