Stochastic DFT and mix stochastic-deterministic DFT

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For sto-scf example (examples/04aSidiamondpwstoscf), the input files are:

• INPUT:

  INPUT_PARAMETERS
  
  #Parameters    (General)
  calculation     sto-scf
  pseudo_dir        ./  
  ntype            1   
  nbands            4
  nbands_sto      64
  nche_sto        100
  method_sto      1
  
  #Parameters (Accuracy)
  ecutwfc            50
  scf_nmax        20
  symmetry        1
  
  #Parameters (Smearing)
  smearing_method     fd #We can only use fd in "sto-scf/md" calculation
  smearing_sigma      0.6
  

  The meanings of the above parameters are:

  • nbands

    number of KS orbitals

  • nbands_sto

    number of stochastic orbitals

  • nche_sto

    Chebyshev expansion orders

  • method_sto

    method to do stochastic calculations

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

• STRU

  ATOMIC_SPECIES
  Si 1.000 Si.pz-vbc.UPF     #Element, Mass, Pseudopotential
  
  LATTICE_CONSTANT
  10.2              #Lattice constant
  
  LATTICE_VECTORS
  0.5 0.5 0.0         #Lattice vector 1
  0.5 0.0 0.5         #Lattice vector 2
  0.0 0.5 0.5         #Lattice vector 3
  
  ATOMIC_POSITIONS
  Cartesian         #Cartesian(Unit is LATTICE_CONSTANT)
  Si             #Name of element    
  0.0            #Magnetic for this element.
  2            #Number of atoms
  0.00 0.00 0.00 1 1 1
  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 2 2 2 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/          *
*                                                       *
*********************************************************
Wed Jun 29 17:07:44 2022
MAKE THE DIR         : OUT.ABACUS/
UNIFORM GRID DIM     : 36 * 36 * 36
UNIFORM GRID DIM(BIG): 36 * 36 * 36
DONE(0.041765   SEC) : SETUP UNITCELL
DONE(0.0794668  SEC) : SYMMETRY
DONE(0.0900106  SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN    KPOINTS         PROCESSORS  
1       3               4           
---------------------------------------------------------
Use plane wave basis
---------------------------------------------------------
ELEMENT NATOM       XC          
Si      2           
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.0919447  SEC) : INIT PLANEWAVE
DONE(0.0927064  SEC) : INIT CHARGE
MEMORY FOR PSI (MB)  : 0.0736084
DONE(0.0937741  SEC) : LOCAL POTENTIAL
DONE(0.101361   SEC) : NON-LOCAL POTENTIAL
START POTENTIAL      : atomic
DONE(0.105865   SEC) : INIT POTENTIAL
DONE(0.12326    SEC) : INIT BASIS
-------------------------------------------
SELF-CONSISTENT : 
-------------------------------------------
ITER   ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
CG1    -2.988673e+02  0.000000e+00   8.370e-03  8.749e+00  
CG2    -2.988733e+02  -5.935642e-03  5.393e-04  8.713e+00  
CG3    -2.988722e+02  1.108353e-03   6.628e-06  8.304e+00  
CG4    -2.988727e+02  -5.074167e-04  6.481e-08  8.684e+00  
CG5    -2.988727e+02  7.521919e-06   2.904e-09  8.569e+00  
CG6    -2.988727e+02  -7.194917e-06  4.086e-11  8.483e+00  

|CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
                 total               51.638         19        2.7       1e+02     %
Run_pw              plane_wave_line     51.626         1         52        1e+02     %
PW_Basis_K          recip2real          23.632         231192    0.0001    46        %
PW_Basis_K          gathers_scatterp    8.462          231192    3.7e-05   16        %
PW_Basis_K          real2recip          21.244         229968    9.2e-05   41        %
PW_Basis_K          gatherp_scatters    6.5738         229968    2.9e-05   13        %
Cell_PW             opt_cells_pw        51.508         1         52        1e+02     %
Ions                opt_ions_pw         51.507         1         52        1e+02     %
ESolver_SDFT_PW     Run                 51.507         1         52        1e+02     %
HSolverPW_SDFT      solve               51.481         6         8.6       1e+02     %
Stochastic_hchi     hchi_reciprocal     50.717         5148      0.0099    98        %
Stochastic_hchi     vloc                48.819         5148      0.0095    95        %
Stochastic_hchi     vnl                 1.1863         5148      0.00023   2.3       %
Stochastic_Iter     calPn               25.41          18        1.4       49        %
Stochastic_Iter     sum_stoband         25.467         6         4.2       49        %
----------------------------------------------------------------------------------------

START  Time  : Wed Jun 29 17:07:44 2022
FINISH Time  : Wed Jun 29 17:08:35 2022
TOTAL  Time  : 51
SEE INFORMATION IN : OUT.ABACUS/

For sto-md example (examples/03aSn64lcao_md), the input files are:

• INPUT:

  INPUT_PARAMETERS
  
  #Parameters    (General)
  calculation     sto-md
  pseudo_dir        ./  
  ntype            1   
  nbands            0
  nbands_sto      64
  nche_sto        20
  method_sto      2
  
  #Parameters (Accuracy)
  ecutwfc            50
  scf_nmax        20
  scf_thr         1e-6
  symmetry        1
  
  #Parameters (Smearing)
  smearing_method     fd
  smearing_sigma      7.34986072
  
  #Parameters (MD)
  md_tfirst      1160400
  md_dt          0.2
  md_nstep       10
  

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

• STRU

  ATOMIC_SPECIES
  Al 26.98 Al_ONCV_PBE_sr.upf    #Element, Mass, Pseudopotential
  
  LATTICE_CONSTANT
  12.14569              #Lattice constant
  
  LATTICE_VECTORS
  1.0 0.0 0.0         #Lattice vector 1
  0.0 1.0 0.0            #Lattice vector 2
  0.0 0.0 1.0         #Lattice vector 3
  
  ATOMIC_POSITIONS
  Cartesian         #Cartesian(Unit is LATTICE_CONSTANT)
  Al             #Name of element    
  0.0            #Magnetic for this element.
  16            #Number of atoms
  0.0598184   0.789049    0.599279    1   1   1
  0.0379145   0.996286    0.225113    1   1   1
  0.970468    0.216979    0.785658    1   1   1
  0.625149    0.0674556   0.582236    1   1   1
  0.744445    0.531421    0.825099    1   1   1
  0.913838    0.377547    0.417868    1   1   1
  0.733554    0.756325    0.367093    1   1   1
  0.348249    0.284465    0.805284    1   1   1
  0.442703    0.538407    0.0932358   1   1   1
  0.575306    0.363412    0.338145    1   1   1
  0.241851    0.860453    0.996106    1   1   1
  0.717794    0.905869    0.887799    1   1   1
  0.450016    0.564658    0.611414    1   1   1
  0.401454    0.9478      0.374336    1   1   1
  0.662405    0.250878    0.0369698   1   1   1
  0.0750363   0.548996    0.0543649   1   1   1
  

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

• KPT K_POINTS 0 Gamma 1 1 1 0 0 0 More information on the KPT file can be found in this short instruction.

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