TDPW will print important information to screen during TD simulation.

Run parameter

       _______   _____    _____   __          __  
      |__   __| |  __ \  |  __ \  \ \        / / 
         | |    | |  | | | |__) |  \ \  /\  / /  
         | |    | |  | | |  ___/    \ \/  \/ /   
         | |    | |__| | | |         \  /\  /    
         |_|    |_____/  |_|          \/  \/     
     Any question, Please contact cndaqiang@IOP 
        ಥ_ಥ   PAW is too hard for me   ಥ_ಥ   
        ಥ_ಥ     SOC need to rewrite    ಥ_ಥ   
     -------------------------
     TDPW: input parameters   
     QEPW: calculation      =         md
     QEPW: ion_dynamics     =     verlet
     TDPW: tddft_is_on      =          T
     TDPW: suddenChangeFix  =          T
     TDPW: diagonSteps      =          1
     TDPW: edt              =    4.00000
     QEPW: dt               =    4.00000
     QEPW: nstep            =        311
     TDPW: mstep            =       1000
     TDPW: scissor(Unknow)  =    0.00000
     TDPW: screen           =          F
     TDPW: nwevc            =          0
     TDPW: TDDebug          =          F
     QEPW: diago_full_acc   =          T
     TDPW: Debug parameters   
     TDPW: tdSmethod(100)   =        100
     TDPW: TDChangexk(BUG)  =          F
     TDPW: TDg2_kin         =          T
     TDPW: TDinit_us_2      =          F
     TDPW: norm_prod        =          F
     TDPW: current_debug    =          F
     TDPW: current_K        =          F
     TDPW: td_Big_MeM       =          F
     ---------i-PI------------
     TDPW: [ td_i_pi ]      =          F
     TDPW: td_nbeadstot     =          1
     TDPW: [td_nbeads(UseInTd)]=         1
     TDPW: [td_i_pi_useimage]=         F
     TDPW: td_cover_ks_ipi(BUG)=         F
     -------------------------

Run step

MD step and DFT(Diagon) or TDDFT(Evolve) apprach in this step.

     =====================
     MD step ( callLastDiagon ) = 1 )
     =====================
......
     =====================
     MD step ( Evolve ) = 6 )
     =====================

Detail in each MD step

• Vector potential \(\mathbf{k_A}\)

     TDPW: gauge field is    -0.000851    0.000000    0.000000
  

• Current \(\psi_{\gamma \mathbf{k} }( \mathbf{G},t)\), i.e. \(J_{tdks} = \sum_{\gamma, \mathbf{k}} w_\mathbf{k} q_{\gamma \mathbf{k}} \left \{ \left \langle \psi_{\gamma \mathbf{k} }( \mathbf{G},t) | \frac{1}{\sqrt{2m}} \hat{\mathbf{P}} | \psi_{\gamma \mathbf{k} }( \mathbf{G},t) \right \rangle - \left \langle \psi_{\gamma \mathbf{k} }^{\ast }( \mathbf{G},t) | \frac{1}{\sqrt{2m}} \hat{\mathbf{P}} | \psi_{\gamma \mathbf{k} }^{\ast }( \mathbf{G},t) \right \rangle \right \}\), where \(w_\mathbf{k}\) is kweight, \(q_{\gamma \mathbf{k}}\) is the occupation at time-dependent Kohn-Sham (TDKS) state \(\psi_{\gamma \mathbf{k} }( \mathbf{G},t)\)

     TDPW: current_jtdks is     0.292168    0.588999    0.000482