怎样计算方解石的拉曼谱
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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你这个不是计算出来了吗
怎解计算出1437 cm-1的拉曼谱
，
我没有用过这个软件，我觉得可以看看手册
手册里没有，求牛人帮忙！
请高手帮忙！！
继续求助！！！