[Pw_forum] What's real imaginary frequency of the transition state?
刘华忠
huazhorg at 163.com
Tue Jun 29 05:14:10 CEST 2010
Hi, dear all,
There are always some imaginary frequencies in the output of ph.x, whether it is in the calculation of transition states or not. why? In searching transition states, there are also many imaginary frequencies in the output file,usually. I'm confused. How I can pick out the real imaginary frequency of the transition state? Below is an example of a part of transition state calculation output:
**************************************************************************
omega( 1) = -6.576208 [THz] = -219.360155 [cm-1]
omega( 2) = -4.209028 [THz] = -140.398981 [cm-1]
omega( 3) = -2.230600 [THz] = -74.405297 [cm-1]
omega( 4) = -0.970684 [THz] = -32.378747 [cm-1]
omega( 5) = -0.867754 [THz] = -28.945364 [cm-1]
omega( 6) = 1.971578 [THz] = 65.765185 [cm-1]
omega( 7) = 2.101039 [THz] = 70.083572 [cm-1]
omega( 8) = 2.527013 [THz] = 84.292637 [cm-1]
omega( 9) = 3.283256 [THz] = 109.518370 [cm-1]
omega(10) = 3.705495 [THz] = 123.602844 [cm-1]
omega(11) = 4.142298 [THz] = 138.173116 [cm-1]
omega(12) = 4.503254 [THz] = 150.213369 [cm-1]
omega(13) = 5.135967 [THz] = 171.318563 [cm-1]
omega(14) = 5.632122 [THz] = 187.868601 [cm-1]
omega(15) = 5.854701 [THz] = 195.293098 [cm-1]
omega(16) = 6.304154 [THz] = 210.285335 [cm-1]
omega(17) = 6.549402 [THz] = 218.465998 [cm-1]
omega(18) = 7.221822 [THz] = 240.895661 [cm-1]
omega(19) = 7.319292 [THz] = 244.146926 [cm-1]
omega(20) = 7.657549 [THz] = 255.430048 [cm-1]
omega(21) = 7.695989 [THz] = 256.712278 [cm-1]
omega(22) = 8.930698 [THz] = 297.898015 [cm-1]
omega(23) = 9.323473 [THz] = 310.999665 [cm-1]
omega(24) = 9.878343 [THz] = 329.508231 [cm-1]
omega(25) = 10.581080 [THz] = 352.949188 [cm-1]
omega(26) = 11.214091 [THz] = 374.064288 [cm-1]
omega(27) = 11.299609 [THz] = 376.916881 [cm-1]
omega(28) = 11.865318 [THz] = 395.787052 [cm-1]
omega(29) = 12.016973 [THz] = 400.845740 [cm-1]
omega(30) = 12.304312 [THz] = 410.430402 [cm-1]
omega(31) = 13.491423 [THz] = 450.028405 [cm-1]
omega(32) = 14.502625 [THz] = 483.758708 [cm-1]
omega(33) = 14.635485 [THz] = 488.190483 [cm-1]
omega(34) = 15.048602 [THz] = 501.970660 [cm-1]
omega(35) = 15.776018 [THz] = 526.234805 [cm-1]
omega(36) = 17.267246 [THz] = 575.977162 [cm-1]
omega(37) = 17.900635 [THz] = 597.104868 [cm-1]
omega(38) = 18.180537 [THz] = 606.441468 [cm-1]
omega(39) = 18.197251 [THz] = 606.998978 [cm-1]
omega(40) = 18.545524 [THz] = 618.616204 [cm-1]
omega(41) = 20.317191 [THz] = 677.713051 [cm-1]
omega(42) = 23.728955 [THz] = 791.517987 [cm-1]
omega(43) = 34.015744 [THz] = 1134.650635 [cm-1]
omega(44) = 35.280937 [THz] = 1176.853218 [cm-1]
omega(45) = 42.068145 [THz] = 1403.251608 [cm-1]
omega(46) = 46.532727 [THz] = 1552.175006 [cm-1]
omega(47) = 86.122480 [THz] = 2872.755808 [cm-1]
omega(48) = 89.220661 [THz] = 2976.100690 [cm-1]
**************************************************************************
Mode symmetry, C_1 (1) point group:
omega( 1 - 1) = -219.4 [cm-1] --> A I+R
omega( 2 - 2) = -140.4 [cm-1] --> A I+R
omega( 3 - 3) = -74.4 [cm-1] --> A I+R
omega( 4 - 4) = -32.4 [cm-1] --> A I+R
omega( 5 - 5) = -28.9 [cm-1] --> A I+R
omega( 6 - 6) = 65.8 [cm-1] --> A I+R
omega( 7 - 7) = 70.1 [cm-1] --> A I+R
omega( 8 - 8) = 84.3 [cm-1] --> A I+R
omega( 9 - 9) = 109.5 [cm-1] --> A I+R
omega( 10 - 10) = 123.6 [cm-1] --> A I+R
omega( 11 - 11) = 138.2 [cm-1] --> A I+R
omega( 12 - 12) = 150.2 [cm-1] --> A I+R
omega( 13 - 13) = 171.3 [cm-1] --> A I+R
omega( 14 - 14) = 187.9 [cm-1] --> A I+R
omega( 15 - 15) = 195.3 [cm-1] --> A I+R
omega( 16 - 16) = 210.3 [cm-1] --> A I+R
omega( 17 - 17) = 218.5 [cm-1] --> A I+R
omega( 18 - 18) = 240.9 [cm-1] --> A I+R
omega( 19 - 19) = 244.1 [cm-1] --> A I+R
omega( 20 - 20) = 255.4 [cm-1] --> A I+R
omega( 21 - 21) = 256.7 [cm-1] --> A I+R
omega( 22 - 22) = 297.9 [cm-1] --> A I+R
omega( 23 - 23) = 311.0 [cm-1] --> A I+R
omega( 24 - 24) = 329.5 [cm-1] --> A I+R
omega( 25 - 25) = 352.9 [cm-1] --> A I+R
omega( 26 - 26) = 374.1 [cm-1] --> A I+R
omega( 27 - 27) = 376.9 [cm-1] --> A I+R
omega( 28 - 28) = 395.8 [cm-1] --> A I+R
omega( 29 - 29) = 400.8 [cm-1] --> A I+R
omega( 30 - 30) = 410.4 [cm-1] --> A I+R
omega( 31 - 31) = 450.0 [cm-1] --> A I+R
omega( 32 - 32) = 483.8 [cm-1] --> A I+R
omega( 33 - 33) = 488.2 [cm-1] --> A I+R
omega( 34 - 34) = 502.0 [cm-1] --> A I+R
omega( 35 - 35) = 526.2 [cm-1] --> A I+R
omega( 36 - 36) = 576.0 [cm-1] --> A I+R
omega( 37 - 37) = 597.1 [cm-1] --> A I+R
omega( 38 - 38) = 606.4 [cm-1] --> A I+R
omega( 39 - 39) = 607.0 [cm-1] --> A I+R
omega( 40 - 40) = 618.6 [cm-1] --> A I+R
omega( 41 - 41) = 677.7 [cm-1] --> A I+R
omega( 42 - 42) = 791.5 [cm-1] --> A I+R
omega( 43 - 43) = 1134.7 [cm-1] --> A I+R
omega( 44 - 44) = 1176.9 [cm-1] --> A I+R
omega( 45 - 45) = 1403.3 [cm-1] --> A I+R
omega( 46 - 46) = 1552.2 [cm-1] --> A I+R
omega( 47 - 47) = 2872.8 [cm-1] --> A I+R
omega( 48 - 48) = 2976.1 [cm-1] --> A I+R
**************************************************************************
………………
the ecutwfc of neb calculation is 30.0 Ry, the tr2_ph of vibration calculation is 1.0d-14.
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