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金虫 (著名写手)

[交流] 【求助】声子计算的疑问

phonon for STMO
&inputph
tr2_ph=1.0d-12,
prefix='PHONON',
fildvscf='PHdv',
amass(1)=,
amass(2)=,
amass(3)=,
amass(4)=,
outdir='./',
fildyn='PH.dyn',
elph=.false.,
trans=.true.,
ldisp=.true.,
nq1=1, nq2=1, nq3=1
/
这是PH.X的输入文件
   Mode symmetry, C_4h (4/m)  point group:

   omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_g          R
   omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_g*          R
   omega(  1 -  1) =       -32.6  [cm-1] --> A_u          I
   omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_u          I
   omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_u*          I
   omega(  2 -  2) =       69.6  [cm-1] --> A_g          R
   omega(  2 -  2) =       69.6  [cm-1] --> ?
   omega(  2 -  2) =       69.6  [cm-1] --> 0E_g          R
   omega(  2 -  2) =       69.6  [cm-1] --> ?
   omega(  2 -  2) =       69.6  [cm-1] --> 0E_g*          R
   omega(  2 -  2) =       69.6  [cm-1] --> ?
   omega(  2 -  2) =       69.6  [cm-1] --> 0E_u          I
   omega(  2 -  2) =       69.6  [cm-1] --> ?
   omega(  2 -  2) =       69.6  [cm-1] --> 0E_u*          I
   omega(  3 -  4) =       77.7  [cm-1] --> E_u          I
   omega(  3 -  4) =       77.7  [cm-1] --> E_u*          I
   omega(  5 -  6) =       86.4  [cm-1] --> E_g          R
   omega(  5 -  6) =       86.4  [cm-1] --> E_g*          R
   omega(  7 -  8) =       90.9  [cm-1] --> E_u          I
   omega(  7 -  8) =       90.9  [cm-1] --> E_u*          I
   omega(  9 -  9) =       148.3  [cm-1] --> ?
   omega(  9 -  9) =       148.3  [cm-1] --> 0E_g          R
   omega(  9 -  9) =       148.3  [cm-1] --> ?
   omega(  9 -  9) =       148.3  [cm-1] --> 0E_g*          R
   omega(  9 -  9) =       148.3  [cm-1] --> A_u          I
   omega(  9 -  9) =       148.3  [cm-1] --> ?
   omega(  9 -  9) =       148.3  [cm-1] --> 0E_u          I
   omega(  9 -  9) =       148.3  [cm-1] --> ?
   omega(  9 -  9) =       148.3  [cm-1] --> 0E_u*          I
   omega( 10 - 11) =       150.7  [cm-1] --> E_g          R
   omega( 10 - 11) =       150.7  [cm-1] --> E_g*          R
   omega( 12 - 12) =       150.9  [cm-1] --> B_g          R
   omega( 12 - 12) =       150.9  [cm-1] --> ?
   omega( 12 - 12) =       150.9  [cm-1] --> 0E_g          R
   omega( 12 - 12) =       150.9  [cm-1] --> ?
   omega( 12 - 12) =       150.9  [cm-1] --> 0E_g*          R
   omega( 12 - 12) =       150.9  [cm-1] --> ?
   omega( 12 - 12) =       150.9  [cm-1] --> 0E_u          I
   omega( 12 - 12) =       150.9  [cm-1] --> ?
   omega( 12 - 12) =       150.9  [cm-1] --> 0E_u*          I
   omega( 13 - 13) =       157.3  [cm-1] --> ?
   omega( 13 - 13) =       157.3  [cm-1] --> 0E_g          R
   omega( 13 - 13) =       157.3  [cm-1] --> ?
   omega( 13 - 13) =       157.3  [cm-1] --> 0E_g*          R
   omega( 13 - 13) =       157.3  [cm-1] --> A_u          I
   omega( 13 - 13) =       157.3  [cm-1] --> ?
   omega( 13 - 13) =       157.3  [cm-1] --> 0E_u          I
   omega( 13 - 13) =       157.3  [cm-1] --> ?
   omega( 13 - 13) =       157.3  [cm-1] --> 0E_u*          I
   omega( 14 - 15) =       163.9  [cm-1] --> E_u          I
   omega( 14 - 15) =       163.9  [cm-1] --> E_u*          I
   omega( 16 - 17) =       274.8  [cm-1] --> E_u          I
   omega( 16 - 17) =       274.8  [cm-1] --> E_u*          I
   omega( 18 - 18) =       277.1  [cm-1] --> ?
   omega( 18 - 18) =       277.1  [cm-1] --> 0E_g          R
   omega( 18 - 18) =       277.1  [cm-1] --> ?
   omega( 18 - 18) =       277.1  [cm-1] --> 0E_g*          R
   omega( 18 - 18) =       277.1  [cm-1] --> B_u
   omega( 18 - 18) =       277.1  [cm-1] --> ?
   omega( 18 - 18) =       277.1  [cm-1] --> 0E_u          I
   omega( 18 - 18) =       277.1  [cm-1] --> ?
   omega( 18 - 18) =       277.1  [cm-1] --> 0E_u*          I
   omega( 19 - 20) =       391.8  [cm-1] --> E_u          I
   omega( 19 - 20) =       391.8  [cm-1] --> E_u*          I
   omega( 21 - 21) =       396.1  [cm-1] --> ?
   omega( 21 - 21) =       396.1  [cm-1] --> 0E_g          R
   omega( 21 - 21) =       396.1  [cm-1] --> ?
   omega( 21 - 21) =       396.1  [cm-1] --> 0E_g*          R
   omega( 21 - 21) =       396.1  [cm-1] --> A_u          I
   omega( 21 - 21) =       396.1  [cm-1] --> ?
   omega( 21 - 21) =       396.1  [cm-1] --> 0E_u          I
   omega( 21 - 21) =       396.1  [cm-1] --> ?
   omega( 21 - 21) =       396.1  [cm-1] --> 0E_u*          I
   omega( 22 - 22) =       426.4  [cm-1] --> B_g          R
   omega( 22 - 22) =       426.4  [cm-1] --> ?
   omega( 22 - 22) =       426.4  [cm-1] --> 0E_g          R
   omega( 22 - 22) =       426.4  [cm-1] --> ?
   omega( 22 - 22) =       426.4  [cm-1] --> 0E_g*          R
   omega( 22 - 22) =       426.4  [cm-1] --> ?
   omega( 22 - 22) =       426.4  [cm-1] --> 0E_u          I
   omega( 22 - 22) =       426.4  [cm-1] --> ?
   omega( 22 - 22) =       426.4  [cm-1] --> 0E_u*          I
   omega( 23 - 24) =       435.1  [cm-1] --> E_g          R
   omega( 23 - 24) =       435.1  [cm-1] --> E_g*          R
   omega( 25 - 25) =       473.0  [cm-1] --> A_g          R
   omega( 25 - 25) =       473.0  [cm-1] --> ?
   omega( 25 - 25) =       473.0  [cm-1] --> 0E_g          R
   omega( 25 - 25) =       473.0  [cm-1] --> ?
   omega( 25 - 25) =       473.0  [cm-1] --> 0E_g*          R
   omega( 25 - 25) =       473.0  [cm-1] --> ?
   omega( 25 - 25) =       473.0  [cm-1] --> 0E_u          I
   omega( 25 - 25) =       473.0  [cm-1] --> ?
   omega( 25 - 25) =       473.0  [cm-1] --> 0E_u*          I
   omega( 26 - 26) =       475.0  [cm-1] --> B_g          R
   omega( 26 - 26) =       475.0  [cm-1] --> ?
   omega( 26 - 26) =       475.0  [cm-1] --> 0E_g          R
   omega( 26 - 26) =       475.0  [cm-1] --> ?
   omega( 26 - 26) =       475.0  [cm-1] --> 0E_g*          R
   omega( 26 - 26) =       475.0  [cm-1] --> ?
   omega( 26 - 26) =       475.0  [cm-1] --> 0E_u          I
   omega( 26 - 26) =       475.0  [cm-1] --> ?
   omega( 26 - 26) =       475.0  [cm-1] --> 0E_u*          I
   omega( 27 - 27) =       504.2  [cm-1] --> ?
   omega( 27 - 27) =       504.2  [cm-1] --> 0E_g          R
   omega( 27 - 27) =       504.2  [cm-1] --> ?
   omega( 27 - 27) =       504.2  [cm-1] --> 0E_g*          R
   omega( 27 - 27) =       504.2  [cm-1] --> A_u          I
   omega( 27 - 27) =       504.2  [cm-1] --> ?
   omega( 27 - 27) =       504.2  [cm-1] --> 0E_u          I
   omega( 27 - 27) =       504.2  [cm-1] --> ?
   omega( 27 - 27) =       504.2  [cm-1] --> 0E_u*          I
   omega( 28 - 29) =       520.0  [cm-1] --> E_u          I
   omega( 28 - 29) =       520.0  [cm-1] --> E_u*          I
   omega( 30 - 30) =       772.8  [cm-1] --> A_g          R
   omega( 30 - 30) =       772.8  [cm-1] --> ?
   omega( 30 - 30) =       772.8  [cm-1] --> 0E_g          R
   omega( 30 - 30) =       772.8  [cm-1] --> ?
   omega( 30 - 30) =       772.8  [cm-1] --> 0E_g*          R
   omega( 30 - 30) =       772.8  [cm-1] --> ?
   omega( 30 - 30) =       772.8  [cm-1] --> 0E_u          I
   omega( 30 - 30) =       772.8  [cm-1] --> ?
   omega( 30 - 30) =       772.8  [cm-1] --> 0E_u*          I
这是计算得到的声子（0.0，0.0，0.0）点的

可是DOS的峰位与ph.out文件中的上述峰位不一致呢，比如说dos图中的虚频在-50cm-1左右，而omega( 1 - 1) = -32.6 [cm-1] --> ?
omega( 1 - 1) = -32.6 [cm-1] --> 0E_g R
请问这是怎么回事呢？

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1楼 2010-12-07 19:21:45

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

暖秋

新虫 (小有名气)

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identation(金币+1):谢谢参与

引用回帖:

Originally posted by identation at 2010-12-07 19:21:45:
phonon for STMO
&inputph
tr2_ph=1.0d-12,
prefix='PHONON',
fildvscf='PHdv',
amass(1)=,
amass(2)=,
amass(3)=,
amass(4)=,
outdir='./',
fildyn='PH.dyn',
elph=.false.,
trans=.true.,
ldi ...

楼主好，顺便请教你一下：下面这些的意义你能解释一下吗？omega(1-1).......omega(2-2).....这些代表什么？后面的－32.6和最后一列是什么意思？谢谢你。
omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_g          R
   omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_g*          R
   omega(  1 -  1) =       -32.6  [cm-1] --> A_u          I
   omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_u          I
   omega(  1 -  1) =       -32.6  [cm-1] --> ?
   omega(  1 -  1) =       -32.6  [cm-1] --> 0E_u*          I
   omega(  2 -  2) =       69.6  [cm-1] --> A_g          R
   omega(  2 -  2) =       69.6  [cm-1] --> ?
   omega(  2 -  2) =       69.6  [cm-1] --> 0E_g          R
   omega(  2 -  2) =       69.6  [cm-1] --> ?
   omega(  2 -  2) =       69.6  [cm-1] --> 0E_g*          R
   omega(  2 -  2) =       69.6  [cm-1] --> ?
   omega(  2 -  2) =       69.6  [cm-1] --> 0E_u          I
   omega(  2 -  2) =       69.6  [cm-1] --> ?