Basic electronic structure calculation with PW basis set

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For this example, the input files are:

• INPUT:

  INPUT_PARAMETERS
  
  ntype 1
  nbands 4
  
  ecutwfc 60
  
  basis_type pw
  suffix Si2_diamond
  symmetry 1
  scf_nmax 60
  scf_thr 1.0e-9
  out_chg 1
  

  The meanings of the above parameters are:

  • ntype

    how many types of elements in the unit cell

  • nbands

    the number of bands to be calculated

  • ecutwfc

    the plane-wave energy cutoff for the wave function expansion (UNIT: Rydberg)

  • basis_type

    The type of basis. The default value is pw, meaning that the plane wave set is used.

    Attention: This is a very important parameter in ABACUS. For more information, please refer to the instruction.

  • suffix

    Suffix of output directory. In this example the name of the output directory will be OUT.Si2_diamond. The default value is ABACUS.

  • symmetry

    Use symmetry(=1) or not(=0) in the calculation. The default value is 0.

  • scf_nmax The maximal iteration number for electronic-structure calculations.

  • scf_thr Tolerance of the difference of charge density, below which the self-consistent calculation is considered to be converged.

  • out_chg Print out the charge density(=1) or not(=0).

  A complete list of INPUT keyewords can be found in the instruction.

• STRU

  ATOMIC_SPECIES
  Si 28.00 Si_ONCV_PBE-1.0.upf // label; mass; pseudo_file
  NUMERICAL_ORBITAL
  Si_gga_8au_60Ry_2s2p1d.orb //numerical_orbital_file
  LATTICE_CONSTANT
  10.2 // lattice scaling factor (Bohr)
  LATTICE_VECTORS
  0.5 0.5 0.0 // latvec1
  0.5 0.0 0.5 // latvec2
  0.0 0.5 0.5 // latvec3
  ATOMIC_POSITIONS
  Direct //Cartesian or Direct coordinate.
  Si // Element type
  0.0 // magnetism
  2 // number of atoms
  0.00 0.00 0.00 0 0 0
  0.25 0.25 0.25 1 1 1
  

  We provide an instruction on the speicifications of the STRU file.

• KPT K_POINTS 0 Gamma 4 4 4 0.0 0.0 0.0 More information on the KPT file can be found in this short instruction.

The following typical output information will be printed to the screen:

 *********************************************************
*                                                       *
*                  WELCOME TO ABACUS                    *
*                                                       *
*            'Atomic-orbital Based Ab-initio            *
*                  Computation at UStc'                 *
*                                                       *
*          Website: http://abacus.ustc.edu.cn/          *
*                                                       *
*********************************************************
Fri Jul  2 11:06:27 2021
MAKE THE DIR         : OUT.Si2_diamond/
DONE(0.0892439  SEC) : SETUP UNITCELL
DONE(0.134056   SEC) : SYMMETRY
DONE(0.136979   SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN    KPOINTS         PROCESSORS  
1       8               1           
---------------------------------------------------------
Use plane wave basis
---------------------------------------------------------
ELEMENT NATOM       XC          
Si      2           PZ-LDA
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.420921   SEC) : INIT PLANEWAVE
UNIFORM GRID DIM     : 36 * 36 * 36
UNIFORM GRID DIM(BIG): 36 * 36 * 36
MEMORY FOR PSI (MB)  : 1.03516
DONE(0.434272   SEC) : LOCAL POTENTIAL
DONE(0.45294    SEC) : NON-LOCAL POTENTIAL
START POTENTIAL      : atomic
DONE(0.463443   SEC) : INIT POTENTIAL
DONE(0.63761    SEC) : INIT BASIS
-------------------------------------------
SELF-CONSISTENT : 
-------------------------------------------
ITER   ETOT(eV)       EDIFF(eV)      SCF_THR      CG_ITER    TIME(S)    
CG1    -2.154524e+02  0.000000e+00   6.855e-02  1.000e+00  1.290e+00  
CG2    -2.154992e+02  -4.673475e-02  2.378e-03  2.000e+00  8.400e-01  
CG3    -2.155050e+02  -5.882715e-03  8.220e-05  2.594e+00  9.000e-01  
CG4    -2.155054e+02  -3.840554e-04  7.415e-06  2.938e+00  1.090e+00  
CG5    -2.155054e+02  -1.762864e-05  2.296e-07  2.875e+00  8.600e-01  
CG6    -2.155054e+02  -7.438412e-07  9.511e-10  2.938e+00  9.200e-01  

|CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
B Run_pw              plane_wave_line     2.2255         1         2.2       99        %
B PW_Basis            gen_pw              0.28373        1         0.28      13        %
C Cell_PW             opt_cells_pw        1.8114         1         1.8       80        %
X FFT                 FFT3D               0.89387        1876      0.00048   40        %
C wavefunc            wfcinit             0.13829        1         0.14      6.1       %
G Hamilt_PW           diagH_subspace      0.31748        48        0.0066    14        %
H Hamilt_PW           h_psi               0.95722        635       0.0015    42        %
H Hamilt_PW           vloc                0.89713        635       0.0014    40        %
C Ions                opt_ions_pw         1.5966         1         1.6       71        %
D Electrons           self_consistent     1.5966         1         1.6       71        %
E Electrons           c_bands             0.65341        4         0.16      29        %
F Hamilt              diagH_pw            0.89723        56        0.016     40        %
G Diago_CG            diag                0.70296        56        0.013     31        %
E electrons           c_bands             0.57657        4         0.14      26        %
----------------------------------------------------------------------------------------

START  Time  : Fri Jul  2 11:06:27 2021
FINISH Time  : Fri Jul  2 11:06:29 2021
TOTAL  Time  : 2
SEE INFORMATION IN : OUT.Si2_diamond/

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