[Pw_forum] TDDFT

fataneh bostan afroz fbostanafroz at gmail.com
Sat May 2 16:20:50 CEST 2015


Dear
I have calculated TDDFT for super cell (96 atom) zno by turboTDDFT
when run turbo-lanczos .x
calculation is stop
this is output

    Program turboTDDFT v.5.1.1 starts on 27Apr2015 at 10:53:55

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    24 processors
     R & G space division:  proc/nbgrp/npool/nimage =      24

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file Zn.pbe-mt_fhi.UPF: wavefunction(s)  4p 4f renormalized
               file O.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         847     847    210                76362    76362    9536
     Max         848     848    212                76376    76376    9548
     Sum       20351   20351   5079              1832875  1832875  229059
     Tot       10176   10176   2540


     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used


     Lanczos linear response spectrum calculation
     Number of Lanczos iterations =   1500

     Normal read

     Gamma point algorithm
     Finished reading wfc.
     Finished exx setting.

pleas guide me



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