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 #scf&control calculation = 'scf' restart_mode='from_scratch' prefix = 'perovskite' !test100tri pseudo_dir = "pseudo" outdir="output"/&system ibrav=14, !triclinic celldm(1)=16.13770350000000,celldm(2)=0.99156550541343,celldm(3)=1.87963300392941,celldm(4)=-1.94983007225937e-03,celldm(5)=0.13312393987385,celldm(6)=5.68819706737211e-04 nat=94, ntyp=5, ecutwfc=150 ecutrho=600 vdw_corr=grimme-d2/&electrons conv_thr=1e-14/ATOMIC_SPECIESSn 118.71000 Sn_ONCV_PBE-1.2.upfH 1.00784 H_ONCV_PBE-1.2.upfC 12.011 C_ONCV_PBE-1.2.upfI 126.90447 I_ONCV_PBE-1.2.upfN 14.0067 N_ONCV_PBE-1.2.upfATOMIC_POSITIONS (crystal)I 0.8103731347 0.6896489973 0.4992596099I 0.1896268653 0.3103510028 0.5007403901C 0.4906900199 1.0018135561 0.8416813990... K_POINTS (automatic) 5 5 1 1 1 1 --- #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
#dynmat&input fildyn = 'perovskite.dyn' !input need to be read filout = 'PEA2SnI4tri551150d2.out' !output phonon frequencies and norallized phonon displacements(normalized but not orthogonal) filmol = 'PEA2SnI4tri551150d2.mold'!output file for molden filxsf = 'PEA2SnI4tri551150d2.axsf'!output file for xcrysden lperm = .true. asr = 'crystal' # mode [cm-1] [THz] IR 1 -39.24 -1.1765 0.0432 2 -27.86 -0.8351 0.0000 3 -23.86 -0.7154 0.0000 4 -15.82 -0.4743 0.0000 5 -12.12 -0.3632 0.0511 6 -0.00 -0.0000 0.0000 7 -0.00 -0.0000 0.0000 8 0.00 0.0000 0.0000 9 13.64 0.4090 0.0000 10 16.10 0.4828 0.0209 11 22.89 0.6863 0.0398 12 29.50 0.8844 0.0000 13 33.06 0.9911 0.0928 14 33.58 1.0068 0.0000 / 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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