I would like a detailed explanation document about the output parameters of the running_scf.log, to help understand each parameter.

Details

The corresponding running_scf.log output file is as follows。

                              ABACUS v3.7.0

               Atomic-orbital Based Ab-initio Computation at UStc                    

                     Website: http://abacus.ustc.edu.cn/                             
               Documentation: https://abacus.deepmodeling.com/                       
                  Repository: https://github.com/abacusmodeling/abacus-develop       
                              https://github.com/deepmodeling/abacus-develop         
                      Commit: a339356 (Thu Jun 27 16:40:42 2024 +0800)

    Start Time is Thu Jul 18 11:34:56 2024

 ------------------------------------------------------------------------------------

 READING GENERAL INFORMATION
                           global_out_dir = OUT.CeAl/
                           global_in_card = INPUT
                               pseudo_dir = 
                              orbital_dir = 
                                    DRANK = 1
                                    DSIZE = 8
                                   DCOLOR = 1
                                    GRANK = 1
                                    GSIZE = 1
 The esolver type has been set to : ksdft_lcao

 RUNNING WITH DEVICE  : CPU / Intel(R) Xeon(R) Platinum

 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Reading atom information in unitcell:                              |
 | From the input file and the structure file we know the number of   |
 | different elments in this unitcell, then we list the detail        |
 | information for each element, especially the zeta and polar atomic |
 | orbital number for each element. The total atom number is counted. |
 | We calculate the nearest atom distance for each atom and show the  |
 | Cartesian and Direct coordinates for each atom. We list the file   |
 | address for atomic orbitals. The volume and the lattice vectors    |
 | in real and reciprocal space is also shown.                        |
 |                                                                    |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 READING UNITCELL INFORMATION
                                    ntype = 2
                  lattice constant (Bohr) = 1.88973
              lattice constant (Angstrom) = 1

 READING ATOM TYPE 1
                               atom label = Ce
                      L=0, number of zeta = 6
                      L=1, number of zeta = 3
                      L=2, number of zeta = 3
                      L=3, number of zeta = 3
                      L=4, number of zeta = 2
             number of atom for this type = 8

 READING ATOM TYPE 2
                               atom label = Al
                      L=0, number of zeta = 4
                      L=1, number of zeta = 4
                      L=2, number of zeta = 1
             number of atom for this type = 16

                        TOTAL ATOM NUMBER = 24
DIRECT COORDINATES
    atom                   x                   y                   z     mag                  vx                  vy                  vz
taud_Ce1            0.5000000000        0.0000000000        0.5000000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Ce2            0.2500000000        0.2500000000        0.2500000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Ce3            0.5000000000        0.5000000000        0.0000000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Ce4            0.2500000000        0.7500000000        0.7500000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Ce5            0.0000000000        0.0000000000        0.0000000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Ce6            0.7500000000        0.2500000000        0.7500000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Ce7            0.0000000000        0.5000000000        0.5000000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Ce8            0.7500000000        0.7500000000        0.2500000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al1            0.1250000000        0.6250000000        0.1250000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al2            0.1250000000        0.8750000000        0.3750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al3            0.3750000000        0.6250000000        0.3750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al4            0.3750000000        0.8750000000        0.1250000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al5            0.1250000000        0.1250000000        0.6250000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al6            0.1250000000        0.3750000000        0.8750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al7            0.3750000000        0.1250000000        0.8750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al8            0.3750000000        0.3750000000        0.6250000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al9            0.6250000000        0.6250000000        0.6250000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al10           0.6250000000        0.8750000000        0.8750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al11           0.8750000000        0.6250000000        0.8750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al12           0.8750000000        0.8750000000        0.6250000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al13           0.6250000000        0.1250000000        0.1250000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al14           0.6250000000        0.3750000000        0.3750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al15           0.8750000000        0.1250000000        0.3750000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_Al16           0.8750000000        0.3750000000        0.1250000000  0.0000        0.0000000000        0.0000000000        0.0000000000

                          Volume (Bohr^3) = 3395.25
                             Volume (A^3) = 503.123

 Lattice vectors: (Cartesian coordinate: in unit of a_0)
              +7.9535                  +0                  +0
                   +0             +7.9535                  +0
                   +0                  +0             +7.9535
 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
            +0.125731                  -0                  +0
                   -0           +0.125731                  -0
                   +0                  -0           +0.125731

 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Reading pseudopotentials files:                                    |
 | The pseudopotential file is in UPF format. The 'NC' indicates that |
 | the type of pseudopotential is 'norm conserving'. Functional of    |
 | exchange and correlation is decided by 4 given parameters in UPF   |
 | file.  We also read in the 'core correction' if there exists.      |
 | Also we can read the valence electrons number and the maximal      |
 | angular momentum used in this pseudopotential. We also read in the |
 | trail wave function, trail atomic density and local-pseudopotential|
 | on logrithmic grid. The non-local pseudopotential projector is also|
 | read in if there is any.                                           |
 |                                                                    |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

                PAO radial cut off (Bohr) = 15

 Read in pseudopotential file is Ce-sp.PD04.PBE.UPF
                     pseudopotential type = NC
          exchange-correlation functional = PBE
                 nonlocal core correction = 1
                        valence electrons = 12
                                     lmax = 3
                           number of zeta = 5
                     number of projectors = 8
                           L of projector = 0
                           L of projector = 0
                           L of projector = 1
                           L of projector = 1
                           L of projector = 2
                           L of projector = 2
                           L of projector = 3
                           L of projector = 3
                PAO radial cut off (Bohr) = 15

 Read in pseudopotential file is Al_ONCV_PBE-1.0.upf
                     pseudopotential type = NC
          exchange-correlation functional = PBE
                 nonlocal core correction = 0
                        valence electrons = 11
                                     lmax = 1
                           number of zeta = 0
                     number of projectors = 4
                           L of projector = 0
                           L of projector = 0
                           L of projector = 1
                           L of projector = 1
     initial pseudo atomic orbital number = 136
                                   NLOCAL = 888

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Warning: the number of valence electrons in pseudopotential > 4 for Ce: [Xe] 4f1 5d1 6s2
 Warning: the number of valence electrons in pseudopotential > 3 for Al: [Ne] 3s2 3p1
 Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
 If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 Warning_Memory_Consuming allocated:  FFT::grid 6.5918 MB

 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Setup plane waves of charge/potential:                             |
 | Use the energy cutoff and the lattice vectors to generate the      |
 | dimensions of FFT grid. The number of FFT grid on each processor   |
 | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
 | different for charege/potential and wave functions. We also set    |
 | the 'sticks' for the parallel of FFT. The number of plane waves    |
 | is 'npw' in each processor.                                        |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 SETUP THE PLANE WAVE BASIS
 energy cutoff for charge/potential (unit:Ry) = 600
            fft grid for charge/potential = [ 120, 120, 120 ]
                        fft grid division = [ 3, 3, 3 ]
        big fft grid for charge/potential = [ 40, 40, 40 ]
                                     nbxx = 8000
                                     nrxx = 216000

 SETUP PLANE WAVES FOR CHARGE/POTENTIAL
                    number of plane waves = 842641
                         number of sticks = 10781

 PARALLEL PW FOR CHARGE/POTENTIAL
     PROC   COLUMNS(POT)             PW
        1           1347         105331
        2           1347         105331
        3           1347         105331
        4           1347         105331
        5           1349         105329
        6           1349         105329
        7           1348         105328
        8           1347         105331
 --------------- sum -------------------
        8          10781         842641
                            number of |g| = 2844
                                  max |g| = 54.2697
                                  min |g| = 0.0790412

----------- Double Check Mixing Parameters Begin ------------
mixing_type: pulay
mixing_beta: 0.4
mixing_gg0: 0
mixing_gg0_min: 0.1
mixing_ndim: 8
----------- Double Check Mixing Parameters End ------------

 SETUP THE ELECTRONS NUMBER
            electron number of element Ce = 12
      total electron number of element Ce = 96
            electron number of element Al = 11
      total electron number of element Al = 176
            AUTOSET number of electrons:  = 272
 DONE : SETUP UNITCELL Time : 0.611609 (SEC)

 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Doing symmetry analysis:                                           |
 | We calculate the norm of 3 vectors and the angles between them,    |
 | the type of Bravais lattice is given. We can judge if the unticell |
 | is a primitive cell. Finally we give the point group operation for |
 | this unitcell. We use the point group operations to do symmetry |
 | analysis on given k-point mesh and the charge density.             |
 |                                                                    |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)
              +7.9535                  +0                  +0
                   +0             +7.9535                  +0
                   +0                  +0             +7.9535
                       right hand lattice = 1
                                   NORM_A = 7.9535
                                   NORM_B = 7.9535
                                   NORM_C = 7.9535
                           ALPHA (DEGREE) = 90
                           BETA  (DEGREE) = 90
                           GAMMA (DEGREE) = 90

 The lattice vectors have been changed (STRU_SIMPLE.cif)

(for optimal symmetric configuration:)
                             BRAVAIS TYPE = 1
                     BRAVAIS LATTICE NAME = 01. Cubic P (simple)
                                    ibrav = 1
                                    IBRAV = 1
                                  BRAVAIS = SIMPLE CUBIC
                       LATTICE CONSTANT A = 7.9535
                       right hand lattice = 1
(for primitive cell:)
                                    IBRAV = 3
                                  BRAVAIS = FACE CENTERED CUBIC
                       LATTICE CONSTANT A = 7.9535
optimized lattice volume: 503.124
optimized primitive cell volume: 125.781
Original cell was built up by 4 primitive cells.
                        ROTATION MATRICES = 48
              PURE POINT GROUP OPERATIONS = 24
                   SPACE GROUP OPERATIONS = 48
                                       C2 = 3
                                       C3 = 8
                                       C4 = 0
                                       C6 = 0
                                       S1 = 6
                                       S3 = 0
                                       S4 = 6
                                       S6 = 0
                              POINT GROUP = T_d
               POINT GROUP IN SPACE GROUP = O_h
 DONE : SYMMETRY Time : 0.781568 (SEC)

 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Setup K-points                                                     |
 | We setup the k-points according to input parameters.               |
 | The reduced k-points are set according to symmetry operations.     |
 | We treat the spin as another set of k-points.                      |
 |                                                                    |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 SETUP K-POINTS
                                    nspin = 1
                   Input type of k points = Monkhorst-Pack(Gamma)
                                   nkstot = 1
                       right hand lattice = 1
(for reciprocal lattice: )
                             BRAVAIS TYPE = 1
                     BRAVAIS LATTICE NAME = 01. Cubic P (simple)
                                    ibrav = 1
                       right hand lattice = 1
(for k-lattice: )
                             BRAVAIS TYPE = 1
                     BRAVAIS LATTICE NAME = 01. Cubic P (simple)
                                    ibrav = 1
                       right hand lattice = 1
                        ROTATION MATRICES = 48
                               nkstot_ibz = 1
K-POINTS REDUCTION ACCORDING TO SYMMETRY
     IBZ    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT  ibz2bz
       1  0.00000000  0.00000000  0.00000000  1.0000       0

                               nkstot now = 1
K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  1.0000

           k-point number in this process = 1
       minimum distributed K point number = 1

K-POINTS CARTESIAN COORDINATES
 KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  2.0000

K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  2.0000

 DONE : INIT K-POINTS Time : 1.01765 (SEC)

 Warning_Memory_Consuming allocated:  FFT::grid 7.03125 MB

 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Setup plane waves of wave functions:                               |
 | Use the energy cutoff and the lattice vectors to generate the      |
 | dimensions of FFT grid. The number of FFT grid on each processor   |
 | is 'nrxx'. The number of plane wave basis in reciprocal space is   |
 | different for charege/potential and wave functions. We also set    |
 | the 'sticks' for the parallel of FFT. The number of plane wave of  |
 | each k-point is 'npwk[ik]' in each processor                       |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 SETUP PLANE WAVES FOR WAVE FUNCTIONS
     energy cutoff for wavefunc (unit:Ry) = 150
              fft grid for wave functions = [ 120, 120, 120 ]
                    number of plane waves = 105591
                         number of sticks = 2709

 PARALLEL PW FOR WAVE FUNCTIONS
     PROC   COLUMNS(POT)             PW
        1            339          13201
        2            338          13198
        3            338          13198
        4            338          13198
        5            339          13199
        6            339          13199
        7            339          13199
        8            339          13199
 --------------- sum -------------------
        8           2709         105591
 DONE : INIT PLANEWAVE Time : 1.04885 (SEC)

                           occupied bands = 136
                                   NLOCAL = 888
                                   NBANDS = 200
                                   NBANDS = 200
 SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
 SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
 max number of nonlocal projetors among all species is 8

 Warning_Memory_Consuming allocated:  TwoCenterTable: Kinetic 11.3983 MB

 Warning_Memory_Consuming allocated:  TwoCenterTable: Overlap 11.3983 MB

 Warning_Memory_Consuming allocated:  TwoCenterTable: Nonlocal 5.26246 MB

 SETUP THE DIVISION OF H/S MATRIX
 divide the H&S matrix using 2D block algorithms.
                                     nb2d = 1
                                     nloc = 100352

 -------------------------------------------
 SELF-CONSISTENT
 -------------------------------------------

 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 |                                                                    |
 | Search adjacent atoms:                                             |
 | Set the adjacent atoms for each atom and set the periodic boundary |
 | condition for the atoms on real space FFT grid. For k-dependent    |
 | algorithm, we also need to set the sparse H and S matrix element   |
 | for each atom.                                                     |
 |                                                                    |
 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

 SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
                  longest orb rcut (Bohr) = 7
   longest nonlocal projector rcut (Bohr) = 2.46
              searching radius is (Bohr)) = 18.9
         searching radius unit is (Bohr)) = 1.89

 SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
                          real space grid = [ 120, 120, 120 ]
                 big cell numbers in grid = [ 40, 40, 40 ]
             meshcell numbers in big cell = [ 3, 3, 3 ]
                        extended fft grid = [ 19, 19, 19 ]
                dimension of extened grid = [ 79, 79, 79 ]
                            UnitCellTotal = 27
              Atom number in sub-FFT-grid = 24
    Local orbitals number in sub-FFT-grid = 888
                                ParaV.nnr = 441130
                                     nnrg = 1878264

 Warning_Memory_Consuming allocated:  Gint::hRGint 14.5 MB

 Warning_Memory_Consuming allocated:  Gint::DMRGint 14.5 MB

 Warning_Memory_Consuming allocated:  pvpR_reduced 14.3 MB
                                nnrg_last = 0
                                 nnrg_now = 1878264

 Warning_Memory_Consuming allocated:  LOC::DM_R 14.3 MB
                                 init_chg = atomic
 DONE : INIT SCF Time : 4.10934 (SEC)

 LCAO ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------

 Density error is 0.0441106498563
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2970.5084378350     -40415.8407116355    
 E_Harris       -2971.5066745628     -40429.4224190859    
 E_Fermi        0.9352224901         12.7243547631        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------

 Density error is 0.07324240119
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2970.8761527408     -40420.8437295927    
 E_Harris       -2985.6598714921     -40621.9865422408    
 E_Fermi        0.9942982614         13.5281218666        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------

 Density error is 0.0256800696305
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.1839545654     -40425.0315882625    
 E_Harris       -2973.1043954412     -40451.1605268455    
 E_Fermi        0.9712074216         13.2139548737        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------

 Density error is 0.0102215946188
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2225078250     -40425.5561322694    
 E_Harris       -2974.8325144469     -40474.6727921456    
 E_Fermi        0.9535174273         12.9732701541        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------

 Density error is 0.00465926410973
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2191319329     -40425.5102009013    
 E_Harris       -2972.1662486317     -40438.3963846764    
 E_Fermi        0.9547114124         12.9895151541        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   6--------------------------------

 Density error is 0.00290323197151
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2213953394     -40425.5409961268    
 E_Harris       -2971.3541089783     -40427.3466578181    
 E_Fermi        0.9597988625         13.0587334638        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   7--------------------------------

 Density error is 0.000225469262322
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221507153     -40425.5512735432    
 E_Harris       -2971.1959132112     -40425.1942939861    
 E_Fermi        0.9575455903         13.0280761230        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   8--------------------------------

 Density error is 0.000105298036339
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221543072     -40425.5513224128    
 E_Harris       -2971.2345871224     -40425.7204795427    
 E_Fermi        0.9573864389         13.0259107570        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=   9--------------------------------

 Density error is 1.73342865404e-05
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545084     -40425.5513251506    
 E_Harris       -2971.2284300744     -40425.6367086066    
 E_Fermi        0.9573421242         13.0253078248        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  10--------------------------------

 Density error is 2.44145213497e-05
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545026     -40425.5513250720    
 E_Harris       -2971.2237593087     -40425.5731595783    
 E_Fermi        0.9573530336         13.0254562547        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  11--------------------------------

 Density error is 1.77043483202e-05
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545218     -40425.5513253324    
 E_Harris       -2971.2233998438     -40425.5682688075    
 E_Fermi        0.9573601195         13.0255526627        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  12--------------------------------

 Density error is 1.08567789394e-06
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545365     -40425.5513255324    
 E_Harris       -2971.2226767646     -40425.5584308108    
 E_Fermi        0.9573493003         13.0254054601        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  13--------------------------------

 Density error is 1.39646278617e-05
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545147     -40425.5513252362    
 E_Harris       -2971.2222832103     -40425.5530762294    
 E_Fermi        0.9573484591         13.0253940153        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  14--------------------------------

 Density error is 3.71116003478e-07
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545386     -40425.5513255615    
 E_Harris       -2971.2222838082     -40425.5530843652    
 E_Fermi        0.9573492888         13.0254053046        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  15--------------------------------

 Density error is 2.46641928838e-07
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545386     -40425.5513255614    
 E_Harris       -2971.2221840706     -40425.5517273647    
 E_Fermi        0.9573494485         13.0254074765        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  16--------------------------------

 Density error is 2.05528957543e-07
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545386     -40425.5513255622    
 E_Harris       -2971.2221699838     -40425.5515357039    
 E_Fermi        0.9573494392         13.0254073506        
----------------------------------------------------------

 LCAO ALGORITHM --------------- ION=   1  ELEC=  17--------------------------------

 Density error is 6.53205775131e-08
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -2971.2221545387     -40425.5513255626    
 E_KS(sigma->0) -2971.1513960918     -40424.5886075033    
 E_Harris       -2971.2221622072     -40425.5514298979    
 E_band         -562.7029473746      -7655.9663656893     
 E_one_elec     -1460.3005783359     -19868.4086580639    
 E_Hartree      672.7815109284       9153.6620576760      
 E_xc           -486.3000633355      -6616.4517991236     
 E_Ewald        -1697.2615069019     -23092.4274899325    
 E_entropy(-TS) -0.1415168938        -1.9254361186        
 E_descf        0.0000000000         0.0000000000         
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.9573493498         13.0254061340        
----------------------------------------------------------

 charge density convergence is achieved
 final etot is -40425.551326 eV
 EFERMI = 13.025406134 eV

 STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (13201 pws)
       1       -90.2506        2.00000
       2       -90.2494        2.00000
       3       -90.2494        2.00000
       4       -90.2494        2.00000
       5       -90.2494        2.00000
       6       -90.2494        2.00000
       7       -90.2494        2.00000
       8       -90.2482        2.00000
       9       -90.2482        2.00000
      10       -90.2482        2.00000
      11       -90.2482        2.00000
      12       -90.2482        2.00000
      13       -90.2482        2.00000
      14       -90.2482        2.00000
      15       -90.2482        2.00000
      16       -90.2482        2.00000
      17       -51.8782        2.00000
      18       -51.8681        2.00000
      19       -51.8681        2.00000
      20       -51.8681        2.00000
      21       -51.8681        2.00000
      22       -51.8681        2.00000
      23       -51.8681        2.00000
      24       -51.8583        2.00000
      25       -51.8583        2.00000
      26       -51.8583        2.00000
      27       -51.8580        2.00000
      28       -51.8580        2.00000
      29       -51.8580        2.00000
      30       -51.8580        2.00000
      31       -51.8580        2.00000
      32       -51.8580        2.00000
      33       -51.7617        2.00000
      34       -51.7617        2.00000
      35       -51.7612        2.00000
      36       -51.7612        2.00000
      37       -51.7612        2.00000
      38       -51.7612        2.00000
      39       -51.7612        2.00000
      40       -51.7612        2.00000
      41       -51.7604        2.00000
      42       -51.7604        2.00000
      43       -51.7604        2.00000
      44       -51.7591        2.00000
      45       -51.7591        2.00000
      46       -51.7591        2.00000
      47       -51.7591        2.00000
      48       -51.7591        2.00000
      49       -51.7591        2.00000
      50       -51.7578        2.00000
      51       -51.7578        2.00000
      52       -51.7578        2.00000
      53       -51.7578        2.00000
      54       -51.7578        2.00000
      55       -51.7578        2.00000
      56       -51.7556        2.00000
      57       -51.7556        2.00000
      58       -51.7556        2.00000
      59       -51.7556        2.00000
      60       -51.7556        2.00000
      61       -51.7556        2.00000
      62       -51.7539        2.00000
      63       -51.7539        2.00000
      64       -51.7539        2.00000
      65       -21.8364        2.00000
      66       -21.7006        2.00000
      67       -21.7006        2.00000
      68       -21.7006        2.00000
      69       -21.7006        2.00000
      70       -21.7006        2.00000
      71       -21.7006        2.00000
      72       -21.5621        2.00000
      73       -5.23097        2.00000
      74       -5.23097        2.00000
      75       -5.23097        2.00000
      76       -5.23097        2.00000
      77       -5.23097        2.00000
      78       -5.23097        2.00000
      79       -5.02839        2.00000
      80       -5.02839        2.00000
      81       -5.02839        2.00000
      82       -4.76611        2.00000
      83       -4.76611        2.00000
      84       -4.76611        2.00000
      85       -4.76611        2.00000
      86       -4.76611        2.00000
      87       -4.76611        2.00000
      88       -4.42730        2.00000
      89       -4.42730        2.00000
      90       -4.42730        2.00000
      91       -4.21659        2.00000
      92       -4.21659        2.00000
      93       -4.21659        2.00000
      94       -4.21659        2.00000
      95       -4.21659        2.00000
      96       -4.21659        2.00000
      97        3.53302        2.00000
      98        5.39913        2.00000
      99        5.39913        2.00000
     100        5.39913        2.00000
     101        5.39913        2.00000
     102        5.39913        2.00000
     103        5.39913        2.00000
     104        8.74954        2.00000
     105        9.08287        2.00000
     106        9.08287        2.00000
     107        9.08287        2.00000
     108        9.08287        2.00000
     109        9.08287        2.00000
     110        9.08287        2.00000
     111        9.57721        2.00000
     112        9.57721        2.00000
     113        9.57721        2.00000
     114        9.77291        2.00000
     115        9.77291        2.00000
     116        9.77291        2.00000
     117        9.77291        2.00000
     118        9.77291        2.00000
     119        9.77291        2.00000
     120        10.1656        2.00000
     121        10.1656        2.00000
     122        10.4293        2.00000
     123        10.4293        2.00000
     124        10.4293        2.00000
     125        12.1630        1.99999
     126        12.1630        1.99999
     127        12.1630        1.99999
     128        12.1630        1.99999
     129        12.1630        1.99999
     130        12.1630        1.99999
     131        12.9733        1.21344
     132        12.9733        1.21344
     133        12.9733        1.21344
     134        12.9733        1.21344
     135        12.9733        1.21344
     136        12.9733        1.21344
     137        13.1019       0.690941
     138        13.1019       0.690941
     139        13.1019       0.690941
     140        13.1019       0.690941
     141        13.1019       0.690940
     142        13.1019       0.690940
     143        13.1733       0.442128
     144        13.4597      0.0240081
     145        13.4597      0.0240081
     146        13.4597      0.0240081
     147        13.5463     0.00678529
     148        13.5463     0.00678529
     149        13.5463     0.00678528
     150        13.5463     0.00678527
     151        13.5463     0.00678527
     152        13.5463     0.00678526
     153        13.6052     0.00258518
     154        13.6052     0.00258518
     155        13.6052     0.00258518
     156        13.6052     0.00258517
     157        13.6052     0.00258517
     158        13.6052     0.00258517
     159        13.7097    0.000376289
     160        13.7097    0.000376289
     161        13.7097    0.000376289
     162        13.7131    0.000351588
     163        13.7131    0.000351587
     164        13.7131    0.000351586
     165        13.7131    0.000351586
     166        13.7131    0.000351586
     167        13.7131    0.000351585
     168        13.8238    3.33179e-05
     169        13.8238    3.33179e-05
     170        13.8238    3.33179e-05
     171        13.8978    5.78882e-06
     172        13.8978    5.78881e-06
     173        13.8978    5.78881e-06
     174        13.8978    5.78879e-06
     175        13.8978    5.78879e-06
     176        13.8978    5.78879e-06
     177        13.9176    3.54072e-06
     178        13.9176    3.54072e-06
     179        13.9176    3.54072e-06
     180        13.9299    2.58893e-06
     181        14.1919    1.33980e-09
     182        14.1919    1.33980e-09
     183        14.1919    1.33980e-09
     184        14.1919    1.33980e-09
     185        14.1919    1.33980e-09
     186        14.1919    1.33980e-09
     187        14.3213    1.64246e-11
     188        14.3213    1.64246e-11
     189        14.3213    1.64246e-11
     190        14.3213    1.64246e-11
     191        14.3213    1.64246e-11
     192        14.3213    1.64246e-11
     193        14.5304    5.21805e-15
     194        14.5304    5.21805e-15
     195        14.5304    5.21805e-15
     196        14.5304    5.21805e-15
     197        14.5304    5.21805e-15
     198        14.5304    5.21805e-15
     199        14.5998    3.33067e-16
     200        14.7810        0.00000

 Warning_Memory_Consuming allocated:  Force::dS_K 10.0967 MB

 Warning_Memory_Consuming allocated:  Stress::dHr 10.0967 MB

 Warning_Memory_Consuming allocated:  Stress::dSR 20.1933 MB

 Warning_Memory_Consuming allocated:  Force::dTVNL 10.0967 MB
 correction force for each atom along direction 1 is 2.90404e-14
 correction force for each atom along direction 2 is 2.49665e-14
 correction force for each atom along direction 3 is -3.50742e-14
------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                       Ce1        -0.0000024495        -0.0000024495         0.0000024495 
                       Ce2        -0.0000024495        -0.0000024495        -0.0000024495 
                       Ce3        -0.0000024495         0.0000024495        -0.0000024495 
                       Ce4        -0.0000024495         0.0000024495         0.0000024495 
                       Ce5         0.0000024495        -0.0000024495        -0.0000024495 
                       Ce6         0.0000024495        -0.0000024495         0.0000024495 
                       Ce7         0.0000024495         0.0000024495         0.0000024495 
                       Ce8         0.0000024495         0.0000024495        -0.0000024495 
                       Al1         0.0000000000         0.0000042432        -0.0000042432 
                       Al2         0.0000000000         0.0000000000         0.0000000000 
                       Al3        -0.0000026880         0.0000026880         0.0000015552 
                       Al4        -0.0000042432         0.0000000000        -0.0000042432 
                       Al5         0.0000000000        -0.0000042432         0.0000042432 
                       Al6         0.0000000000         0.0000000000         0.0000000000 
                       Al7        -0.0000042432        -0.0000042432         0.0000000000 
                       Al8        -0.0000026880         0.0000015552         0.0000026880 
                       Al9        -0.0000015552         0.0000026880         0.0000026880 
                      Al10         0.0000000000         0.0000000000         0.0000000000 
                      Al11         0.0000042432         0.0000042432         0.0000000000 
                      Al12         0.0000042432         0.0000000000         0.0000042432 
                      Al13         0.0000015552        -0.0000026880        -0.0000026880 
                      Al14         0.0000000000         0.0000000000         0.0000000000 
                      Al15         0.0000026880        -0.0000026880        -0.0000015552 
                      Al16         0.0000026880        -0.0000015552        -0.0000026880 
------------------------------------------------------------------------------------------

----------------------------------------------------------------
 TOTAL-STRESS (KBAR)                                            
----------------------------------------------------------------
        20.9280307419        -0.0000000000         0.0000000000 
        -0.0000000000        20.9280307419         0.0000000000 
         0.0000000000         0.0000000000        20.9280307419 
----------------------------------------------------------------
 TOTAL-PRESSURE: 20.928031 KBAR

 --------------------------------------------
 !FINAL_ETOT_IS -40425.5513255625628517 eV
 --------------------------------------------

TIME STATISTICS
--------------------------------------------------------------------------------
      CLASS_NAME                  NAME            TIME/s  CALLS   AVG/s  PER/%  
--------------------------------------------------------------------------------
                       total                      500.80 11       45.53  100.00 
 Driver                reading                    0.09   1        0.09   0.02   
 Input                 Init                       0.08   1        0.08   0.02   
 Input_Conv            Convert                    0.00   1        0.00   0.00   
 Driver                driver_line                500.71 1        500.71 99.98  
 UnitCell              check_tau                  0.00   1        0.00   0.00   
 ESolver_KS_LCAO       before_all_runners         2.10   1        2.10   0.42   
 PW_Basis_Sup          setuptransform             0.03   1        0.03   0.01   
 PW_Basis_Sup          distributeg                0.02   1        0.02   0.00   
 mymath                heapsort                   0.02   2016     0.00   0.00   
 Symmetry              analy_sys                  0.17   1        0.17   0.03   
 PW_Basis_K            setuptransform             0.01   1        0.01   0.00   
 PW_Basis_K            distributeg                0.01   1        0.01   0.00   
 PW_Basis              setup_struc_factor         0.13   1        0.13   0.03   
 NOrbital_Lm           extra_uniform              0.18   26       0.01   0.04   
 Mathzone_Add1         SplineD2                   0.00   26       0.00   0.00   
 Mathzone_Add1         Cubic_Spline_Interpolation 0.01   26       0.00   0.00   
 Mathzone_Add1         Uni_Deriv_Phi              0.16   26       0.01   0.03   
 ppcell_vl             init_vloc                  0.12   1        0.12   0.02   
 Ions                  opt_ions                   498.27 1        498.27 99.50  
 ESolver_KS_LCAO       runner                     373.62 1        373.62 74.60  
 ESolver_KS_LCAO       before_scf                 1.64   1        1.64   0.33   
 ESolver_KS_LCAO       beforesolver               0.76   1        0.76   0.15   
 ESolver_KS_LCAO       set_matrix_grid            0.58   1        0.58   0.12   
 atom_arrange          search                     0.00   1        0.00   0.00   
 Grid_Technique        init                       0.52   1        0.52   0.10   
 Grid_BigCell          grid_expansion_index       0.03   2        0.01   0.01   
 Record_adj            for_2d                     0.02   1        0.02   0.00   
 Grid_Driver           Find_atom                  0.03   792      0.00   0.01   
 LCAO_domain           grid_prepare               0.00   1        0.00   0.00   
 Veff                  initialize_HR              0.00   1        0.00   0.00   
 OverlapNew            initialize_SR              0.00   1        0.00   0.00   
 EkineticNew           initialize_HR              0.00   1        0.00   0.00   
 NonlocalNew           initialize_HR              0.00   1        0.00   0.00   
 Charge                set_rho_core               0.14   1        0.14   0.03   
 PW_Basis_Sup          recip2real                 3.44   122      0.03   0.69   
 PW_Basis_Sup          gathers_scatterp           1.72   122      0.01   0.34   
 Charge                atomic_rho                 0.14   1        0.14   0.03   
 Potential             init_pot                   0.30   1        0.30   0.06   
 Potential             update_from_charge         11.23  18       0.62   2.24   
 Potential             cal_fixed_v                0.01   1        0.01   0.00   
 PotLocal              cal_fixed_v                0.01   1        0.01   0.00   
 Potential             cal_v_eff                  11.19  18       0.62   2.23   
 H_Hartree_pw          v_hartree                  1.32   18       0.07   0.26   
 PW_Basis_Sup          real2recip                 3.89   144      0.03   0.78   
 PW_Basis_Sup          gatherp_scatters           1.92   144      0.01   0.38   
 PotXC                 cal_v_eff                  9.81   18       0.55   1.96   
 XC_Functional         v_xc                       11.76  20       0.59   2.35   
 Potential             interpolate_vrs            0.03   18       0.00   0.01   
 Symmetry              rhog_symmetry              12.41  18       0.69   2.48   
 Symmetry              group fft grids            2.64   18       0.15   0.53   
 H_Ewald_pw            compute_ewald              0.01   1        0.01   0.00   
 Charge_Mixing         init_mixing                0.00   1        0.00   0.00   
 HSolverLCAO           solve                      343.26 17       20.19  68.54  
 HamiltLCAO            updateHk                   120.31 17       7.08   24.02  
 OperatorLCAO          init                       119.59 51       2.34   23.88  
 Veff                  contributeHR               118.31 17       6.96   23.62  
 Gint_interface        cal_gint                   320.96 35       9.17   64.09  
 Gint_interface        cal_gint_vlocal            114.33 17       6.73   22.83  
 Gint_Tools            cal_psir_ylm               82.79  272000   0.00   16.53  
 Gint_k                transfer_pvpR              3.98   17       0.23   0.79   
 OverlapNew            calculate_SR               0.67   1        0.67   0.13   
 OverlapNew            contributeHk               0.06   17       0.00   0.01   
 EkineticNew           contributeHR               0.67   17       0.04   0.13   
 EkineticNew           calculate_HR               0.67   1        0.67   0.13   
 NonlocalNew           contributeHR               0.49   17       0.03   0.10   
 NonlocalNew           calculate_HR               0.45   1        0.45   0.09   
 OperatorLCAO          contributeHk               0.09   17       0.01   0.02   
 HSolverLCAO           hamiltSolvePsiK            90.50  17       5.32   18.07  
 ElecStateLCAO         psiToRho                   132.45 17       7.79   26.45  
 elecstate             cal_dm                     2.02   18       0.11   0.40   
 psiMulPsiMpi          pdgemm                     2.01   18       0.11   0.40   
 DensityMatrix         cal_DMR                    0.13   18       0.01   0.03   
 Gint                  transfer_DMR               2.98   17       0.18   0.60   
 Gint_interface        cal_gint_rho               127.22 17       7.48   25.40  
 Charge_Mixing         get_drho                   0.07   17       0.00   0.01   
 Charge                mix_rho                    0.74   16       0.05   0.15   
 Charge                Pulay_mixing               0.45   16       0.03   0.09   
 ESolver_KS_LCAO       out_deepks_labels          0.00   1        0.00   0.00   
 LCAO_Deepks_Interface out_deepks_labels          0.00   1        0.00   0.00   
 ESolver_KS_LCAO       cal_force                  124.65 1        124.65 24.89  
 Force_Stress_LCAO     getForceStress             124.65 1        124.65 24.89  
 Forces                cal_force_loc              0.62   1        0.62   0.12   
 Forces                cal_force_ew               0.53   1        0.53   0.11   
 Forces                cal_force_cc               1.67   1        1.67   0.33   
 Forces                cal_force_scc              1.20   1        1.20   0.24   
 Stress_Func           stress_loc                 2.00   1        2.00   0.40   
 Stress_Func           stress_har                 0.11   1        0.11   0.02   
 Stress_Func           stress_ewa                 0.49   1        0.49   0.10   
 Stress_Func           stress_cc                  2.99   1        2.99   0.60   
 Stress_Func           stress_gga                 0.64   1        0.64   0.13   
 Force_LCAO            ftable                     114.38 1        114.38 22.84  
 Force_LCAO            allocate                   0.00   1        0.00   0.00   
 LCAO_domain           build_ST_new               12.21  2        6.10   2.44   
 LCAO_domain           vnl_mu_new                 6.91   1        6.91   1.38   
 Force_LCAO_k          allocate_k                 0.00   1        0.00   0.00   
 Force_LCAO            cal_fedm                   1.59   1        1.59   0.32   
 Force_LCAO_k          cal_edm_2d                 0.00   1        0.00   0.00   
 Force_LCAO            cal_ftvnl_dphi             0.07   1        0.07   0.01   
 Force_LCAO            cal_fvl_dphi               79.41  1        79.41  15.86  
 Gint_interface        cal_gint_force             79.41  1        79.41  15.86  
 Gint_Tools            cal_dpsir_ylm              40.76  8000     0.01   8.14   
 Gint_Tools            cal_dpsirr_ylm             10.64  8000     0.00   2.12   
 Force_LCAO            cal_fvnl_dbeta             11.73  1        11.73  2.34   
 ESolver_KS_LCAO       cal_stress                 0.00   1        0.00   0.00   
 ESolver_KS_LCAO       after_all_runners          0.02   1        0.02   0.00   
 ModuleIO              write_istate_info          0.02   1        0.02   0.00   
--------------------------------------------------------------------------------

 NAME-------------------------|MEMORY(MB)--------
                         total      1473.1712
                   Stress::dSR       164.4884
                  Gint::hRGint       116.0392
                 Gint::DMRGint       115.7267
                  pvpR_reduced       114.6401
                     LOC::DM_R       114.6401
       TwoCenterTable: Kinetic        91.1862
       TwoCenterTable: Overlap        91.1862
                   Force::dS_K        82.2442
                   Stress::dHr        82.2442
                  Force::dTVNL        82.2442
                     FFT::grid        54.4922
      TwoCenterTable: Nonlocal        42.0997
                HamiltLCAO::hR        28.1311
            DensityMatrix::DMR        28.1311
                  SF::strucFac        25.7154
               LOC::wfc_k_grid        21.6797
               GT::ind_bigcell        15.0464
         GT::in_this_processor        15.0464
              GT::index2normal        15.0464
               GT::index2ucell        15.0464
                HamiltLCAO::sR        14.9202
                      Chg::rho        13.1836
                 Chg::rho_save        13.1836
                 Chg::rho_core        13.1836
                 Pot::veff_fix        13.1836
                     Pot::veff        13.1836
              Pot::veff_smooth        13.1836
            DensityMatrix::DMK        12.0322
                     Chg::rhog         6.4288
                Chg::rhog_save         6.4288
                Chg::rhog_core         6.4288
                  meshball_pos         6.2642
      GT::bigcell_on_processor         3.7616
                RealGauntTable         3.6165
                GT::which_atom         3.1321
             GT::which_bigcell         3.1321
            GT::which_unitcell         3.1321
                  PW_B_K::gcar         2.4168
                  SF::eigts123         2.1097
                Grid::AtomLink         1.2822
                    index_ball         1.0440
 -------------   < 1.0 MB has been ignored ----------------
 ----------------------------------------------------------

 Start  Time  : Thu Jul 18 11:34:56 2024
 Finish Time  : Thu Jul 18 11:43:20 2024
 Total  Time  : 0 h 8 mins 24 secs
Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

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deepmodeling / abacus-develop

I would like a detailed explanation document about the output parameters of the running_scf.log, to help understand each parameter. #4732

Details

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

Task list for Issue attackers (only for developers)
