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ORBITAL_INPUT
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ORBITAL_INPUT
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#1.exe_dir
#--------------------------------------------------------------------------------
EXE_mpi mpirun -np 2
EXE_pw /usr/local/bin/abacus
EXE_orbital /abacus-develop/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe
#--------------------------------------------------------------------------------
#( In this part, the direction of the two used exe is provided )
#2.electronic calculatation
#--------------------------------------------------------------------------------
targets 14_Si_60 # element
ref_bands 4 6 # reference bands
nbands 8 12 # num of bands for calculate
Ecut 60 # cutoff energy (in Ry)
Rcut 6 7 # cutoff radius (in a.u.)
Pseudo_dir /data/try
Pseudo Si_ONCV_PBE.upf
smearing_sigma 0.01 # energy range for gauss smearing (in Ry)
#--------------------------------------------------------------------------------
#( In this part , some parameters of calculating are given )
#3.structure information
#--------------------------------------------------------------------------------
#the Bond Length list for each STRU
BLSTRU1 1.8 2.0
BLSTRU2 2.4
# if skip the orbital optimization for each STRU (1:skip, 0:not skip).
SkipSTRU 0 0
# set the objective structure list to fit for orbital optimization
ListSTRU dimer trimer
#--------------------------------------------------------------------------------
#(In this part, it gives us the bond length of the reference system(in angstrom) )
#4.orbital calculatation
#--------------------------------------------------------------------------------
maxL 2 # the max angular momentum
Level 2 3 # num of levels to generate orbitals(<=5)
#(num) (the max ang) (num of S) (num of P) (num of D) (num of F) (num of G)
level1 1 1 1
level2 2 1 1 1
level3 2 1 1 1
#--------------------------------------------------------------------------------
#( In this part, some information of orbital is given )
#5.Metropolis parameters (in most cases do not need to change)
#--------------------------------------------------------------------------------
Start_tem_S 1.0e-3 # start temperature for optimize Spillage (default 1.0e-4)
Start_tem_K 1.0e-1 # start temperature for optimize Kinetic (default 1.0e-2)
Step_S 20 # num of steps for optimize Spillage (default 20)
Step_K 10 # num of steps for optimize Kinetic (default 15)
Delta_kappa 0.01 # delta kappa (default 0.01)
#--------------------------------------------------------------------------------
#( In this part , some parameters of Metropolis is given. In most cases , they
#do not need to be changed , only when you run into a situation , that the
#Kinnetic energy is larger than the maximum value allowed , you can enlarge
#the start temperature appropritely , or you can enlarge the delta_kappa, e.g.
#start_tem_k 1.0e-2 to 5.0e-1, delta_kappa 0.01 to 0.02. more steps can make
#the orbitals better , too)