[Pw_forum] can pwscf compute the phonon of properties of excited state?
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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081229/3484de5e/attachment.htm
[Pw_forum] can pwscf compute the phonon of properties of excited state?
On Mon, 29 Dec 2008, xu yuehua wrote: YX> hi all YX> i face a problem when calculate the phonon at G of excited state? what _kind_ of excited state? what are the inputs that you were using? as has been mentioned here _many_ times, the more details you provide, the better chances you have of getting a useful answer, or any answer at all. axel. YX> iter # 78 total cpu time : 20566.8 secs av.it.: 141.6 [...] -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 === If you make something idiot-proof, the universe creates a better idiot.
