[Pw_forum] can pwscf compute the phonon of properties of excited state?

xu yuehua njuxuyuehua at gmail.com
Mon Dec 29 03:39:37 CET 2008


hi all
i face a problem when calculate the phonon at G  of  excited state?
 iter #  78 total cpu time : 20566.8 secs   av.it.: 141.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.430+113
      iter #  79 total cpu time : 21036.5 secs   av.it.: 144.1
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.236+115
      iter #  80 total cpu time : 21484.8 secs   av.it.: 146.4
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.198+119
      iter #  81 total cpu time : 21946.2 secs   av.it.: 151.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.311+122
     kpoint   1 ibnd  17 solve_e: root not converged  0.113E-01
     kpoint   1 ibnd  17 solve_e: root not converged  0.142E-01
      iter #  82 total cpu time : 22423.0 secs   av.it.: 155.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.207+127
     kpoint   1 ibnd  17 solve_e: root not converged  0.140E-01
     kpoint   1 ibnd  17 solve_e: root not converged  0.520E-01
     kpoint   1 ibnd  17 solve_e: root not converged  0.558E-01
     kpoint   2 ibnd  17 solve_e: root not converged  0.127E-01
     kpoint   2 ibnd  17 solve_e: root not converged  0.544E-02
     kpoint   2 ibnd  17 solve_e: root not converged  0.522E-02
so i want to ask can pwscf compute the phonon of properties of excited
state?

-- 
Xu Yuehua
physics Department of Nanjing university
China
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