[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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