Dear users: I am going to calculate do phonon calculation and Raman spectra calculation of my perovskite(only at Gamma point), My procedure is like this: doint: vc-relax & scf→phonon calculation→dynmat #phononphonon calculation for diamondg(Only gamma pt). !use QEsub_ph (ph.x) (rather than pw.x)&inputph outdir="output" prefix = ' perovskite', tr2_ph = 1.0d-14 !Threshold for self-consistency ldisp = .false asr = .true zue = .true epsil = .true trans = .true fildyn = ' perovskite.dyn' start_q = 1 last_q = 1 "lraman = .true." recover = .true !start from old/0 0 0 !gamma pt I made a mistake without adding "lraman = .true.", so I got dynmat.out with only IR but without Raman activities. Is it possible to calculater lraman (Raman) without calculating the repentation Self-consistent Calculation again, it is a lot of cost.
Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 21284.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.481E-09 iter # 2 total cpu time : 21666.4 secs av.it.: 17.0 thresh= 8.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-08 iter # 3 total cpu time : 22023.4 secs av.it.: 16.0 thresh= 1.033E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.855E-10 iter # 4 total cpu time : 22379.9 secs av.it.: 16.0 thresh= 1.963E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-11 iter # 5 total cpu time : 22749.5 secs av.it.: 16.9 thresh= 3.950E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-12 iter # 6 total cpu time : 23124.2 secs av.it.: 17.0 thresh= 1.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.771E-13 iter # 7 total cpu time : 23504.1 secs av.it.: 17.0 thresh= 4.208E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-14 iter # 8 total cpu time : 23890.4 secs av.it.: 17.9 thresh= 1.704E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-14 iter # 9 total cpu time : 24267.0 secs av.it.: 17.0 thresh= 1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.001E-15 End of self-consistent calculation Convergence has been achieved Sincerely, National Yang Ming Chiao Tung University HY Lu
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