[Pw_forum] how to calculte the phonon in fixing atom?
针叶 朱
coldwind1978 at yahoo.com.cn
Tue Jun 6 09:02:05 CEST 2006
Dear users:
i want to calculte the phonons of SrTiO3 which Sr atom is fixed. i do it by using "nat_todo".
there is my inputfile of ph.x:
&INPUTPH
amass(1) = 87.62000,
amass(2) = 47.88000,
amass(3) = 15.99960,
outdir = 'tmp/' ,
prefix = 'st' ,
tr2_ph = 1.0d-14 ,
fildyn = 'st.dyn5' ,
nat_todo= 4
epsil = .true.,
trans = .true.,
elph = .false.,
zue = .true.,
/
0 0 0
2 3 4 5
but in dyn file there is not phonons. by dynamat.x i deal with the dyn file.the results is as follows.
omega( 1) = -2.746240 [THz] = -91.605330 [cm-1]
( -0.229443 0.000000 -0.099229 0.000000 0.000000 0.000000 )
( -0.089673 0.000000 -0.038782 0.000000 0.000000 0.000000 )
( 0.541628 0.000000 0.234241 0.000000 0.000000 0.000000 )
( 0.541628 0.000000 0.190990 0.000000 0.000000 0.000000 )
( 0.441620 0.000000 0.234241 0.000000 0.000000 0.000000 )
omega( 2) = -2.746240 [THz] = -91.605330 [cm-1]
( 0.099229 0.000000 -0.229443 0.000000 0.000000 0.000000 )
( 0.038782 0.000000 -0.089673 0.000000 0.000000 0.000000 )
( -0.234241 0.000000 0.541628 0.000000 0.000000 0.000000 )
( -0.234241 0.000000 0.441620 0.000000 0.000000 0.000000 )
( -0.190990 0.000000 0.541628 0.000000 0.000000 0.000000 )
omega( 3) = 0.000000 [THz] = -0.000009 [cm-1]
( -0.037890 0.000000 -0.025352 0.000000 0.444884 0.000000 )
( -0.037890 0.000000 -0.025352 0.000000 0.444884 0.000000 )
( -0.037890 0.000000 -0.025352 0.000000 0.444884 0.000000 )
( -0.037890 0.000000 -0.025352 0.000000 0.444884 0.000000 )
( -0.037890 0.000000 -0.025352 0.000000 0.444884 0.000000 )
omega( 4) = 0.000000 [THz] = 0.000005 [cm-1]
( -0.180783 0.000000 0.408968 0.000000 0.007909 0.000000 )
( -0.180783 0.000000 0.408968 0.000000 0.007909 0.000000 )
( -0.180783 0.000000 0.408968 0.000000 0.007909 0.000000 )
( -0.180783 0.000000 0.408968 0.000000 0.007909 0.000000 )
( -0.180783 0.000000 0.408968 0.000000 0.007909 0.000000 )
omega( 5) = 0.000000 [THz] = 0.000005 [cm-1]
( 0.407286 0.000000 0.179171 0.000000 0.044898 0.000000 )
( 0.407286 0.000000 0.179171 0.000000 0.044898 0.000000 )
( 0.407286 0.000000 0.179171 0.000000 0.044898 0.000000 )
( 0.407286 0.000000 0.179171 0.000000 0.044898 0.000000 )
( 0.407286 0.000000 0.179171 0.000000 0.044898 0.000000 )
omega( 6) = 3.509935 [THz] = 117.079598 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.513490 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.574186 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.292212 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.400781 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.400781 0.000000 )
omega( 7) = 4.714264 [THz] = 157.251966 [cm-1]
( 0.384775 0.000000 0.055007 0.000000 0.000000 0.000000 )
( -0.866552 0.000000 -0.123881 0.000000 0.000000 0.000000 )
( 0.181436 0.000000 0.025938 0.000000 0.000000 0.000000 )
( 0.181436 0.000000 0.017608 0.000000 0.000000 0.000000 )
( 0.123170 0.000000 0.025938 0.000000 0.000000 0.000000 )
omega( 8) = 4.714264 [THz] = 157.251966 [cm-1]
( 0.055007 0.000000 -0.384775 0.000000 0.000000 0.000000 )
( -0.123881 0.000000 0.866552 0.000000 0.000000 0.000000 )
( 0.025938 0.000000 -0.181436 0.000000 0.000000 0.000000 )
( 0.025938 0.000000 -0.123170 0.000000 0.000000 0.000000 )
( 0.017608 0.000000 -0.181436 0.000000 0.000000 0.000000 )
omega( 9) = 6.891958 [THz] = 229.892506 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000905 0.000000 0.005360 0.000000 0.000000 0.000000 )
( -0.000905 0.000000 0.000000 0.000000 0.707086 0.000000 )
( 0.000000 0.000000 -0.005360 0.000000 -0.707086 0.000000 )
omega(10) = 6.891958 [THz] = 229.892506 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( -0.703970 0.000000 0.066527 0.000000 0.000000 0.000000 )
( 0.703970 0.000000 0.000000 0.000000 0.000397 0.000000 )
( 0.000000 0.000000 -0.066527 0.000000 -0.000397 0.000000 )
omega(11) = 6.891958 [THz] = 229.892506 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.066522 0.000000 0.703950 0.000000 0.000000 0.000000 )
( -0.066522 0.000000 0.000000 0.000000 -0.005421 0.000000 )
( 0.000000 0.000000 -0.703950 0.000000 0.005421 0.000000 )
omega(12) = 13.570374 [THz] = 452.661953 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.020309 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 -0.269344 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 -0.350802 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.634026 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.634026 0.000000 )
omega(13) = 16.727499 [THz] = 557.973034 [cm-1]
( -0.011300 0.000000 0.000932 0.000000 0.000000 0.000000 )
( -0.019840 0.000000 0.001636 0.000000 0.000000 0.000000 )
( -0.365336 0.000000 0.030127 0.000000 0.000000 0.000000 )
( -0.365336 0.000000 -0.070254 0.000000 0.000000 0.000000 )
( 0.851929 0.000000 0.030127 0.000000 0.000000 0.000000 )
omega(14) = 16.727499 [THz] = 557.973034 [cm-1]
( -0.000932 0.000000 -0.011300 0.000000 0.000000 0.000000 )
( -0.001636 0.000000 -0.019840 0.000000 0.000000 0.000000 )
( -0.030127 0.000000 -0.365336 0.000000 0.000000 0.000000 )
( -0.030127 0.000000 0.851929 0.000000 0.000000 0.000000 )
( 0.070254 0.000000 -0.365336 0.000000 0.000000 0.000000 )
omega(15) = 23.660653 [THz] = 789.239679 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.049737 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 -0.280773 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.951708 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.080452 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.080452 0.000000 )
in the results, i found eignvector of Sr atom is not zero.but i found the eignvector of Sr atom in SrTiO3 is zero when Sr atom is fixed.please give me some suggestion how to modify the inputfile of ph.x.
Regards
zhuzhenye
---------------------------------
雅虎免费邮箱-3.5G容量，20M附件
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060606/14118ad5/attachment.html>
More information about the users
mailing list