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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20100629/ebe078e1/attachment-0001.htm
