I was conducting radial cutoff test with LCAO basis when I came into this problem. I tried to generate local orbital files of Ga, As with radial cutoff of 6 to 12 a.u., but the file I generated does not match that in the official release. It seems that I generated the orbital in the wrong way. The ORBITAL_INPUT is as follows:
#--------------------------------------------------------------------------------
EXE_mpi mpirun -np 4
EXE_pw /usr/bin/ABACUS.mpi
EXE_orbital xxx/abacus-2.2.3+/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 31_Ga # element
ref_bands 13 # reference bands
nbands 17 # num of bands for calculate ( > reference bands)
Ecut 100 # cutoff energy (in Ry)
Rcut 9 # cutoff radius (in a.u.)
Pseudo_dir xxx/Ga/1_DZP/
Pseudo Ga_ONCV_PBE-1.0.upf
smearing_sigma 0.01 # energy range for gauss smearing (in Ry)
#--------------------------------------------------------------------------------
#( In this part , some parameters of calculating are given )
#3.structure information
#--------------------------------------------------------------------------------
Dis 1.85 2.10 2.45 3.00 4.00
#--------------------------------------------------------------------------------
#( In this part , it gives us the bond length of the reference system( in
#angstrom) )
#4.orbital calculatation
#--------------------------------------------------------------------------------
maxL 3 # the max angular momentum
Level 2 # 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 2 1 1 1
level2 3 1 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-4 # start temperature for optimize Spillage (default 1.0e-4)
Start_tem_K 1.0e-2 # start temperature for optimize Kinetic (default 1.0e-2)
Step_S 20 # num of steps for optimize Spillage (default 20)
Step_K 15 # 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)
I ran the tools/generate_orbital.sh of version 2.2.3 in the directory containing the above ORBITAL_INPUT file.
Could someone provide me with the correct input files generating As and Ga's DZP/TZDP/QZDP orbital with 6-12 a.u. cutoff?
I was conducting radial cutoff test with LCAO basis when I came into this problem. I tried to generate local orbital files of Ga, As with radial cutoff of 6 to 12 a.u., but the file I generated does not match that in the official release. It seems that I generated the orbital in the wrong way. The ORBITAL_INPUT is as follows:
I ran the tools/generate_orbital.sh of version 2.2.3 in the directory containing the above ORBITAL_INPUT file.
Could someone provide me with the correct input files generating As and Ga's DZP/TZDP/QZDP orbital with 6-12 a.u. cutoff?