You need to add TDPW parameter in QE input file.
All parameter of TDPW are wrote in NAMELIST: &CONTROL.
| QE/TDPW | Default value | Function |
|---|---|---|
| QE | calculation = “scf” | Set calculation = “md” for TDDFT md simulation |
| QE | ion_dynamics = “verlet” | “verlet” for NVE |
| QE | nbnd = | DFT: Number of electronic states (bands) to be calculated. TDDFT: Number of adiabatic basis \(N_b\). |
| TDPW | tddft_is_on = T | .True. Wavefunctions evolve by TDDFT .False. by DFT, which result is same with QE |
| TDPW | diagonSteps = 2 | Diagon (DFT) steps before TD propagation |
| TDPW | edt = 1.00000 | \(\Delta t = t_2 -t_1\) for the calculation of \(\mathbf{U_k}(t_2,t_1)\), in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s ) |
| QE | dt = 1.00000 | For ions. If you want to fix atoms, set dt=0, else set dt=edt |
| QE | nstep = 1 | Number of molecular-dynamic steps performed in this run. Total time is nstep*edt |
| TDPW | mstep = 500 | \(\Delta t\) is divided into \(N_t\) (i.e. mstep) patrs, \(dt =\frac{ \Delta t}{N_t}\) is electron timestep in TD evolve |
| TDPW | nwevc = 0 | Each nwevc steps, punch data to pwscfN.save |
| TDPW | TDDebug = F | .True. print debug information to screen |
| TDPW | td_current_K = F | .True. Output Current at each band,kpoint, label for old version is current_k |
| TDPW6.6 | use_tdks = F | The way to calculate \(\rho(t_2)\). See Charge density |
| TDPW6.4 | rho_debug = F | The way to calculate \(\rho(t_2)\). See Charge density |
| TDPW | td_ht = 0 | The way to build \(H_{\mathbf{k}}(t)\). td_ht = 0, See Eq 10 in Propagation in adiabatic basis td_ht = 1 : \(H_{\mathbf{k}}(t) = H_{\mathbf{k}}(t_1)\) td_ht = 2 : \(H_{\mathbf{k}}(t_2)\). When use_tdks=T, it is recommended to set td_ht=2 |
| TDPW | cal_pop0 = T | By default, the projection of the basis vector to the initial moment is not output |
| TDPW | td_constrained = T | Specify the occupancies of each KS orbitals during the DFT simulation, instead of using the default Fermi-Dirac distribution(Read from pwscf.td_constrained.dat) |
| TDPW | nwevc = N, punchks = T, punchtdks = T |
pwscfN.save/pwscfNtdks.save contains the KS/TDKS wave functions output at every N steps |
| TDPW | td_current = T | .True. the current calculation at k point |
| TDPW | use_tdks = T | .True. the contribution of the tdks cross term to the charge density(Tips:It is also recommended to set td_ht=2 to improve convergence) |
| TDPW | tefield = T ,Gaugefield = F | Length Gauge |
| TDPW | Gaugefield = T | Velocity Gauge |
| TDPW | td_outputD = T | .True. Dipole calculation |
| TDPW | td_outputL = T | .True. Angular Momentum calculation |
| TDPW | current_debug = T | .True. Current output when considering SOC calculation |
| TDPW | &SYSTEM B_field(i) = 0.1, i = 1,3 | Application of external magnetic field |
| TDPW | td_outputS=T | .True. Magnetic moment output for each KS/TDKS wave function at noncolinear cases |
| TDPW | td_outputF=T | .True. Force output for each atom |
| TDPW | pwscf.TDPOP.in | TDDFT reads the Occupations |