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[求助]
怎样计算方解石的拉曼谱
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我用QE计算方解石的振动频率，结果里最高的A1g频率是1083.9，请问方解石的Eg 1437频率怎样计算? 非常感谢！ 计算结果： freq ( 1 - 1) = -11.9 [cm-1] --> B_u I freq ( 2 - 2) = -10.4 [cm-1] --> B_u I freq ( 3 - 3) = -10.1 [cm-1] --> A_u I freq ( 4 - 4) = 56.8 [cm-1] --> A_g R freq ( 5 - 5) = 56.8 [cm-1] --> A_u I freq ( 6 - 6) = 57.0 [cm-1] --> B_u I freq ( 7 - 7) = 57.2 [cm-1] --> B_g R freq ( 8 - 8) = 86.3 [cm-1] --> B_g R freq ( 9 - 9) = 86.4 [cm-1] --> A_u I freq ( 10 - 10) = 99.3 [cm-1] --> B_u I freq ( 11 - 11) = 99.4 [cm-1] --> A_g R freq ( 12 - 12) = 99.7 [cm-1] --> B_g R freq ( 13 - 13) = 99.8 [cm-1] --> A_u I freq ( 14 - 14) = 107.2 [cm-1] --> B_u I freq ( 15 - 15) = 108.2 [cm-1] --> B_u I freq ( 16 - 16) = 108.2 [cm-1] --> A_u I freq ( 17 - 17) = 128.2 [cm-1] --> A_g R freq ( 18 - 18) = 128.4 [cm-1] --> B_g R freq ( 19 - 19) = 136.2 [cm-1] --> A_g R freq ( 20 - 20) = 136.4 [cm-1] --> B_u I freq ( 21 - 21) = 146.9 [cm-1] --> A_g R freq ( 22 - 22) = 147.0 [cm-1] --> B_u I freq ( 23 - 23) = 147.1 [cm-1] --> B_g R freq ( 24 - 24) = 147.1 [cm-1] --> A_u I freq ( 25 - 25) = 148.8 [cm-1] --> B_g R freq ( 26 - 26) = 151.2 [cm-1] --> B_g R freq ( 27 - 27) = 151.2 [cm-1] --> A_u I freq ( 28 - 28) = 190.1 [cm-1] --> A_g R freq ( 29 - 29) = 190.1 [cm-1] --> B_u I freq ( 30 - 30) = 190.2 [cm-1] --> A_u I freq ( 31 - 31) = 190.6 [cm-1] --> B_g R freq ( 32 - 32) = 208.0 [cm-1] --> A_g R freq ( 33 - 33) = 208.0 [cm-1] --> B_u I freq ( 34 - 34) = 209.0 [cm-1] --> B_u I freq ( 35 - 35) = 209.2 [cm-1] --> A_u I freq ( 36 - 36) = 256.2 [cm-1] --> B_g R freq ( 37 - 37) = 256.3 [cm-1] --> A_g R freq ( 38 - 38) = 256.8 [cm-1] --> A_g R freq ( 39 - 39) = 256.8 [cm-1] --> A_u I freq ( 40 - 40) = 256.8 [cm-1] --> B_u I freq ( 41 - 41) = 257.0 [cm-1] --> B_g R freq ( 42 - 42) = 257.6 [cm-1] --> B_g R freq ( 43 - 43) = 257.8 [cm-1] --> B_u I freq ( 44 - 44) = 257.9 [cm-1] --> A_u I freq ( 45 - 45) = 257.9 [cm-1] --> B_u I freq ( 46 - 46) = 260.0 [cm-1] --> A_g R freq ( 47 - 47) = 260.2 [cm-1] --> A_u I freq ( 48 - 48) = 260.2 [cm-1] --> B_g R freq ( 49 - 49) = 260.3 [cm-1] --> B_u I freq ( 50 - 50) = 280.1 [cm-1] --> A_u I freq ( 51 - 51) = 309.6 [cm-1] --> A_g R freq ( 52 - 52) = 309.6 [cm-1] --> B_u I freq ( 53 - 53) = 332.1 [cm-1] --> B_g R freq ( 54 - 54) = 332.1 [cm-1] --> A_u I freq ( 55 - 55) = 561.2 [cm-1] --> B_u I freq ( 56 - 56) = 586.2 [cm-1] --> B_g R freq ( 57 - 57) = 591.0 [cm-1] --> A_g R freq ( 58 - 58) = 591.0 [cm-1] --> B_u I freq ( 59 - 59) = 599.7 [cm-1] --> A_u I freq ( 60 - 60) = 599.8 [cm-1] --> B_g R freq ( 61 - 61) = 627.3 [cm-1] --> A_u I freq ( 62 - 62) = 627.3 [cm-1] --> B_u I freq ( 63 - 63) = 628.4 [cm-1] --> A_g R freq ( 64 - 64) = 628.4 [cm-1] --> B_g R freq ( 65 - 65) = 628.4 [cm-1] --> A_u I freq ( 66 - 66) = 628.5 [cm-1] --> B_u I freq ( 67 - 67) = 630.5 [cm-1] --> A_g R freq ( 68 - 68) = 630.5 [cm-1] --> B_g R freq ( 69 - 69) = 630.5 [cm-1] --> A_u I freq ( 70 - 70) = 630.6 [cm-1] --> B_u I freq ( 71 - 71) = 631.5 [cm-1] --> A_g R freq ( 72 - 72) = 631.5 [cm-1] --> B_g R freq ( 73 - 73) = 1014.4 [cm-1] --> A_u I freq ( 74 - 74) = 1014.5 [cm-1] --> B_u I freq ( 75 - 75) = 1019.1 [cm-1] --> A_g R freq ( 76 - 76) = 1019.1 [cm-1] --> B_g R freq ( 77 - 77) = 1019.1 [cm-1] --> A_u I freq ( 78 - 78) = 1019.1 [cm-1] --> B_u I freq ( 79 - 79) = 1028.6 [cm-1] --> A_g R freq ( 80 - 80) = 1028.6 [cm-1] --> B_g R freq ( 81 - 81) = 1028.6 [cm-1] --> A_u I freq ( 82 - 82) = 1028.6 [cm-1] --> B_u I freq ( 83 - 83) = 1033.5 [cm-1] --> A_g R freq ( 84 - 84) = 1033.5 [cm-1] --> B_g R freq ( 85 - 85) = 1082.8 [cm-1] --> A_u I freq ( 86 - 86) = 1083.0 [cm-1] --> A_g R freq ( 87 - 87) = 1083.1 [cm-1] --> B_u I freq ( 88 - 88) = 1083.6 [cm-1] --> B_g R freq ( 89 - 89) = 1083.8 [cm-1] --> A_u I freq ( 90 - 90) = 1083.9 [cm-1] --> A_g R Scf输入： Graf, 1961;20 degree; space group 167; R-3c &CONTROL calculation = 'scf', prefix = 'CacO3', wf_collect=.true., pseudo_dir ='/home/fas/planavsky/mz439/qe/pseudo', outdir = '/home/fas/planavsky/mz439/raman/outdir', / &SYSTEM ibrav = 4, A= 4.99, C= 17.0615, ntyp = 3, nat = 30, occupations='fixed', ecutwfc = 60.D0, ecutrho = 600, / &Electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Ca 40.078 Ca.pz-spn-rrkjus_psl.0.2.3.UPF C 12.011 C.pz-van_ak.UPF O 15.999 O.pz-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ca 0.00000 0.00000 0.00000 Ca 0.66667 0.33333 0.33333 Ca 0.33333 0.66667 0.66667 Ca 0.00000 0.00000 0.50000 Ca 0.66667 0.33333 0.83333 Ca 0.33333 0.66667 0.16667 C 0.00000 0.00000 0.25000 C 0.66667 0.33333 0.58333 C 0.33333 0.66667 0.91667 C 0.00000 0.00000 0.75000 C 0.66667 0.33333 0.08333 C 0.33333 0.66667 0.41667 O 0.25780 0.00000 0.25000 O 0.92447 0.33333 0.58333 O 0.59113 0.66667 0.91667 O 0.00000 0.25780 0.25000 O 0.66667 0.59113 0.58333 O 0.33333 0.92447 0.91667 O 0.74220 0.74220 0.25000 O 0.40887 0.07553 0.58333 O 0.07553 0.40887 0.91667 O 0.74220 0.00000 0.75000 O 0.40887 0.33333 0.08333 O 0.07553 0.66667 0.41667 O 0.00000 0.74220 0.75000 O 0.66667 0.07553 0.08333 O 0.33333 0.40887 0.41667 O 0.25780 0.25780 0.75000 O 0.92447 0.59113 0.08333 O 0.59113 0.92447 0.41667 K_POINTS automatic 4 4 1 0 0 0 ph输入： phonons of calcite &inputph tr2_ph=1.0d-16, asr=.true., epsil=.true., amass(2)=39.9625909, prefix='CacO3', outdir='/home/fas/planavsky/mz439/raman/outdir', fildyn='CacO340.dyn', / 0.0 0.0 0.0 |
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