Orbital generation input file

[Liu-RX]

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?

[wszhang]

The propositional INPUT can be obtained from the zip files @ http://abacus.ustc.edu.cn/pseudo/list.htm.

For Version 1.0 atomic orbitals, download SG15-V1.0__Orbitals-V1.0.zip, then you can find the suggested "ORBITAL_INPUT" file in the path "/Orb_SG15_DZP_E100_Full_v1.0/Ga/info/".

[Liu-RX]

So if I'm going to use new orbital generating method, I should use the SIAB_INPUT in V2.0 zip file? I saw the bond-length distances in the zip files are '1.8 2.1 2.5 3.0 4.0' rather than '1.75 2.10 2.50 3.00 4.00' in https://github.com/deepmodeling/abacus-develop/blob/develop/tools/SIAB/DIS.txt. I think this might be why I got different orbital. Which one should I believe in? I'm a little puzzled by this difference.