Stochastic DFT and mix stochastic-deterministic DFT
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For sto-scf example (examples/04a_Si_diamond_pw_stoscf), 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/03a_Sn64_lcao_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.