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 CG243  -4.97e-01 7.75e+00  -6.431792e+03  1.131020e-04   2.483e-06  2.593e+00
 CG244  -4.97e-01 7.75e+00  -6.431792e+03  -1.326852e-04  2.277e-06  3.743e+00
 CG245  -4.95e-01 7.75e+00  -6.431792e+03  -3.074012e-06  7.418e-07  2.367e+00
 CG246  -4.96e-01 7.75e+00  -6.431792e+03  1.246874e-04   8.012e-07  2.347e+00
 CG247  -4.93e-01 7.75e+00  -6.431792e+03  6.287470e-05   9.806e-07  3.176e+00
 CG248  -4.95e-01 7.75e+00  -6.431792e+03  -2.028726e-04  8.872e-08  3.214e+00
 DONE(5.919e+02  SEC) : cal_overlap_Q
 DONE(6.003e+02  SEC) : cal_overlap_Sq
 DONE(6.012e+02  SEC) : cal_overlap_Q
 DONE(6.094e+02  SEC) : cal_overlap_Sq

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 177624 RUNNING AT cu13
=   EXIT CODE: 139
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
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======================================

#--------------------------------------------------------------------------------
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)