UT theoretical chemistry code forum

Dear all,

I have encountered one problem when I am calculating the prefactor using dymprefactor.pl command. It returns me the following error.

Files do not have the same number of eigenvalues!

I attached my freq.dat files below

For transition state:
603.990920 cm^{-1} ... 1
207.268995 cm^{-1} ... 1
183.758504 cm^{-1} ... 1
114.974182 cm^{-1} ... 1
112.667784 cm^{-1} ... 1
88.461981 cm^{-1} ... 1
87.761720 cm^{-1} ... 1
83.796235 cm^{-1} ... 1
79.878811 cm^{-1} ... 1
79.733836 cm^{-1} ... 1
70.823260 cm^{-1} ... 1
68.569552 cm^{-1} ... 1
66.688702 cm^{-1} ... 1
66.636296 cm^{-1} ... 1
64.062107 cm^{-1} ... 1
62.539820 cm^{-1} ... 1
39.422883 cm^{-1} ... 1
30.185821 cm^{-1} ... 1
29.808152 cm^{-1} ... 1
29.614242 cm^{-1} ... 1
29.223456 cm^{-1} ... 1
22.429027 cm^{-1} ... 1
21.298222 cm^{-1} ... 1
19.895306 cm^{-1} ... 1
13.178098 cm^{-1} ... 1
12.598704 cm^{-1} ... 1
9.592526 cm^{-1} ... 1
7.268897 cm^{-1} ... 1
4.923104 cm^{-1} ... 1
3.605663 cm^{-1} ... 1
0.531319 cm^{-1} ... 1
22.474380 cm^{-1} ... 0
39.174624 cm^{-1} ... 0
65.632079 cm^{-1} ... 0
78.701175 cm^{-1} ... 0
82.006659 cm^{-1} ... 0
95.576385 cm^{-1} ... 0
106.056009 cm^{-1} ... 0
115.302916 cm^{-1} ... 0
118.825009 cm^{-1} ... 0
124.076039 cm^{-1} ... 0
126.567825 cm^{-1} ... 0
129.324501 cm^{-1} ... 0
135.339978 cm^{-1} ... 0
136.231526 cm^{-1} ... 0
138.058547 cm^{-1} ... 0
140.718475 cm^{-1} ... 0
147.841155 cm^{-1} ... 0
151.035553 cm^{-1} ... 0
152.125793 cm^{-1} ... 0
153.350131 cm^{-1} ... 0
155.000871 cm^{-1} ... 0
158.552937 cm^{-1} ... 0
159.737668 cm^{-1} ... 0
162.391850 cm^{-1} ... 0
163.464285 cm^{-1} ... 0
165.891044 cm^{-1} ... 0
167.406095 cm^{-1} ... 0
168.257537 cm^{-1} ... 0
170.392804 cm^{-1} ... 0
171.276373 cm^{-1} ... 0
173.020574 cm^{-1} ... 0
173.194644 cm^{-1} ... 0
174.147049 cm^{-1} ... 0
175.228568 cm^{-1} ... 0
176.736991 cm^{-1} ... 0
179.489155 cm^{-1} ... 0
180.289932 cm^{-1} ... 0
181.943954 cm^{-1} ... 0
183.827441 cm^{-1} ... 0
185.660056 cm^{-1} ... 0
186.473922 cm^{-1} ... 0
188.567924 cm^{-1} ... 0
190.118066 cm^{-1} ... 0
191.309205 cm^{-1} ... 0
192.930640 cm^{-1} ... 0
193.077434 cm^{-1} ... 0
194.103905 cm^{-1} ... 0
195.646078 cm^{-1} ... 0
198.049850 cm^{-1} ... 0
199.620398 cm^{-1} ... 0
200.336413 cm^{-1} ... 0
200.792256 cm^{-1} ... 0
202.538272 cm^{-1} ... 0
203.483141 cm^{-1} ... 0
205.413295 cm^{-1} ... 0
207.325664 cm^{-1} ... 0
208.300311 cm^{-1} ... 0
210.407448 cm^{-1} ... 0
212.983012 cm^{-1} ... 0
213.228507 cm^{-1} ... 0
215.159079 cm^{-1} ... 0
217.226797 cm^{-1} ... 0
217.420339 cm^{-1} ... 0
219.661080 cm^{-1} ... 0
222.878423 cm^{-1} ... 0
226.292563 cm^{-1} ... 0
226.499223 cm^{-1} ... 0
228.403580 cm^{-1} ... 0
230.199856 cm^{-1} ... 0
230.854386 cm^{-1} ... 0
231.423632 cm^{-1} ... 0
232.128520 cm^{-1} ... 0
232.738353 cm^{-1} ... 0
233.698833 cm^{-1} ... 0
236.173624 cm^{-1} ... 0
236.601648 cm^{-1} ... 0
238.066885 cm^{-1} ... 0
238.162636 cm^{-1} ... 0
239.720738 cm^{-1} ... 0
242.972444 cm^{-1} ... 0
243.646389 cm^{-1} ... 0
245.225546 cm^{-1} ... 0
248.262890 cm^{-1} ... 0
249.100229 cm^{-1} ... 0
250.196983 cm^{-1} ... 0
250.477753 cm^{-1} ... 0
251.960640 cm^{-1} ... 0
257.711810 cm^{-1} ... 0
258.739010 cm^{-1} ... 0
280.006147 cm^{-1} ... 0
280.464310 cm^{-1} ... 0
280.520633 cm^{-1} ... 0
282.386087 cm^{-1} ... 0
290.462376 cm^{-1} ... 0
291.394456 cm^{-1} ... 0
292.275967 cm^{-1} ... 0
294.382808 cm^{-1} ... 0
297.545936 cm^{-1} ... 0
301.416138 cm^{-1} ... 0
305.449032 cm^{-1} ... 0
307.380489 cm^{-1} ... 0
308.385463 cm^{-1} ... 0
313.517000 cm^{-1} ... 0
314.324498 cm^{-1} ... 0
316.863555 cm^{-1} ... 0
323.403762 cm^{-1} ... 0
325.114637 cm^{-1} ... 0
326.629834 cm^{-1} ... 0
332.297601 cm^{-1} ... 0
334.171620 cm^{-1} ... 0
337.517117 cm^{-1} ... 0
339.002670 cm^{-1} ... 0
343.441203 cm^{-1} ... 0
348.037398 cm^{-1} ... 0
349.226333 cm^{-1} ... 0
353.060350 cm^{-1} ... 0
353.947805 cm^{-1} ... 0
357.603406 cm^{-1} ... 0
358.768487 cm^{-1} ... 0
367.295039 cm^{-1} ... 0
371.390805 cm^{-1} ... 0
374.515951 cm^{-1} ... 0
375.148914 cm^{-1} ... 0
379.664825 cm^{-1} ... 0
381.431803 cm^{-1} ... 0
384.508604 cm^{-1} ... 0
388.429600 cm^{-1} ... 0
391.025073 cm^{-1} ... 0
393.921864 cm^{-1} ... 0
396.778371 cm^{-1} ... 0
398.884533 cm^{-1} ... 0
400.867108 cm^{-1} ... 0
404.694994 cm^{-1} ... 0
408.396745 cm^{-1} ... 0
411.195874 cm^{-1} ... 0
419.460128 cm^{-1} ... 0
420.485345 cm^{-1} ... 0
421.197242 cm^{-1} ... 0
431.054044 cm^{-1} ... 0
432.645950 cm^{-1} ... 0
434.936950 cm^{-1} ... 0
439.239627 cm^{-1} ... 0
443.191180 cm^{-1} ... 0
445.571285 cm^{-1} ... 0
447.887818 cm^{-1} ... 0
452.143469 cm^{-1} ... 0
454.603346 cm^{-1} ... 0
456.973402 cm^{-1} ... 0
468.011052 cm^{-1} ... 0
469.881378 cm^{-1} ... 0
472.042418 cm^{-1} ... 0
473.776422 cm^{-1} ... 0
486.500037 cm^{-1} ... 0
489.704538 cm^{-1} ... 0
496.270237 cm^{-1} ... 0
501.006589 cm^{-1} ... 0
502.709337 cm^{-1} ... 0
505.718140 cm^{-1} ... 0
506.368577 cm^{-1} ... 0
514.211144 cm^{-1} ... 0
515.256274 cm^{-1} ... 0
515.985084 cm^{-1} ... 0
520.709294 cm^{-1} ... 0
522.686268 cm^{-1} ... 0
526.067672 cm^{-1} ... 0
533.356007 cm^{-1} ... 0
1385.078914 cm^{-1} ... 0

For the reactant:
181.829357 cm^{-1} ... 1
138.107677 cm^{-1} ... 1
114.120661 cm^{-1} ... 1
113.580690 cm^{-1} ... 1
109.260530 cm^{-1} ... 1
104.719352 cm^{-1} ... 1
98.331208 cm^{-1} ... 1
93.362525 cm^{-1} ... 1
84.664565 cm^{-1} ... 1
84.074383 cm^{-1} ... 1
83.279359 cm^{-1} ... 1
82.749183 cm^{-1} ... 1
81.524523 cm^{-1} ... 1
76.483721 cm^{-1} ... 1
70.665795 cm^{-1} ... 1
70.524302 cm^{-1} ... 1
69.962612 cm^{-1} ... 1
69.184090 cm^{-1} ... 1
68.568085 cm^{-1} ... 1
66.571520 cm^{-1} ... 1
63.658197 cm^{-1} ... 1
63.066515 cm^{-1} ... 1
49.781987 cm^{-1} ... 1
34.956383 cm^{-1} ... 1
34.388686 cm^{-1} ... 1
33.898701 cm^{-1} ... 1
33.455953 cm^{-1} ... 1
22.984735 cm^{-1} ... 1
21.413900 cm^{-1} ... 1
21.322387 cm^{-1} ... 1
15.535602 cm^{-1} ... 1
15.307055 cm^{-1} ... 1
15.023821 cm^{-1} ... 1
9.097716 cm^{-1} ... 1
3.964822 cm^{-1} ... 1
3.586180 cm^{-1} ... 1
0.435310 cm^{-1} ... 1
66.895045 cm^{-1} ... 0
72.606909 cm^{-1} ... 0
91.737561 cm^{-1} ... 0
103.855092 cm^{-1} ... 0
111.355900 cm^{-1} ... 0
119.847797 cm^{-1} ... 0
128.713615 cm^{-1} ... 0
134.360761 cm^{-1} ... 0
136.984796 cm^{-1} ... 0
142.551521 cm^{-1} ... 0
143.928349 cm^{-1} ... 0
145.074950 cm^{-1} ... 0
145.831070 cm^{-1} ... 0
147.698250 cm^{-1} ... 0
149.050415 cm^{-1} ... 0
150.433570 cm^{-1} ... 0
152.950664 cm^{-1} ... 0
157.552496 cm^{-1} ... 0
157.663184 cm^{-1} ... 0
162.239256 cm^{-1} ... 0
163.184951 cm^{-1} ... 0
166.327666 cm^{-1} ... 0
168.447302 cm^{-1} ... 0
168.616922 cm^{-1} ... 0
169.114847 cm^{-1} ... 0
169.766560 cm^{-1} ... 0
172.270634 cm^{-1} ... 0
173.875219 cm^{-1} ... 0
174.357781 cm^{-1} ... 0
177.308311 cm^{-1} ... 0
177.552392 cm^{-1} ... 0
178.794254 cm^{-1} ... 0
181.421791 cm^{-1} ... 0
182.246643 cm^{-1} ... 0
185.064545 cm^{-1} ... 0
185.541209 cm^{-1} ... 0
186.575019 cm^{-1} ... 0
188.670971 cm^{-1} ... 0
188.816760 cm^{-1} ... 0
190.014780 cm^{-1} ... 0
190.449563 cm^{-1} ... 0
190.558659 cm^{-1} ... 0
190.717537 cm^{-1} ... 0
191.743066 cm^{-1} ... 0
193.163601 cm^{-1} ... 0
193.261684 cm^{-1} ... 0
195.284116 cm^{-1} ... 0
197.102213 cm^{-1} ... 0
197.346994 cm^{-1} ... 0
198.990703 cm^{-1} ... 0
199.813812 cm^{-1} ... 0
202.515505 cm^{-1} ... 0
203.378951 cm^{-1} ... 0
204.683511 cm^{-1} ... 0
206.627378 cm^{-1} ... 0
207.405142 cm^{-1} ... 0
208.114962 cm^{-1} ... 0
210.370920 cm^{-1} ... 0
211.392917 cm^{-1} ... 0
212.059423 cm^{-1} ... 0
212.499754 cm^{-1} ... 0
214.485330 cm^{-1} ... 0
216.184384 cm^{-1} ... 0
216.937089 cm^{-1} ... 0
217.942819 cm^{-1} ... 0
219.623605 cm^{-1} ... 0
220.357120 cm^{-1} ... 0
225.689802 cm^{-1} ... 0
229.540820 cm^{-1} ... 0
230.030890 cm^{-1} ... 0
232.011546 cm^{-1} ... 0
234.519178 cm^{-1} ... 0
238.097200 cm^{-1} ... 0
238.748741 cm^{-1} ... 0
239.234783 cm^{-1} ... 0
240.590061 cm^{-1} ... 0
240.600125 cm^{-1} ... 0
243.422064 cm^{-1} ... 0
244.624143 cm^{-1} ... 0
245.082602 cm^{-1} ... 0
246.656820 cm^{-1} ... 0
247.110655 cm^{-1} ... 0
254.969074 cm^{-1} ... 0
256.487039 cm^{-1} ... 0
260.191868 cm^{-1} ... 0
262.469937 cm^{-1} ... 0
264.717183 cm^{-1} ... 0
268.639077 cm^{-1} ... 0
279.126453 cm^{-1} ... 0
282.904978 cm^{-1} ... 0
284.339949 cm^{-1} ... 0
286.095136 cm^{-1} ... 0
288.865279 cm^{-1} ... 0
293.478648 cm^{-1} ... 0
301.471554 cm^{-1} ... 0
303.572719 cm^{-1} ... 0
306.257388 cm^{-1} ... 0
309.865333 cm^{-1} ... 0
313.380547 cm^{-1} ... 0
318.980238 cm^{-1} ... 0
321.810056 cm^{-1} ... 0
323.102265 cm^{-1} ... 0
326.468769 cm^{-1} ... 0
331.605307 cm^{-1} ... 0
333.368584 cm^{-1} ... 0
341.286488 cm^{-1} ... 0
343.230411 cm^{-1} ... 0
345.690254 cm^{-1} ... 0
347.722327 cm^{-1} ... 0
349.807697 cm^{-1} ... 0
352.381053 cm^{-1} ... 0
354.996332 cm^{-1} ... 0
359.588087 cm^{-1} ... 0
360.504148 cm^{-1} ... 0
369.260271 cm^{-1} ... 0
373.696835 cm^{-1} ... 0
375.329578 cm^{-1} ... 0
378.152708 cm^{-1} ... 0
379.840721 cm^{-1} ... 0
381.351735 cm^{-1} ... 0
384.205565 cm^{-1} ... 0
386.235777 cm^{-1} ... 0
389.753681 cm^{-1} ... 0
392.682297 cm^{-1} ... 0
400.665520 cm^{-1} ... 0
401.690584 cm^{-1} ... 0
405.451381 cm^{-1} ... 0
406.352357 cm^{-1} ... 0
407.952651 cm^{-1} ... 0
409.504688 cm^{-1} ... 0
412.571647 cm^{-1} ... 0
417.444645 cm^{-1} ... 0
424.315469 cm^{-1} ... 0
432.897913 cm^{-1} ... 0
437.044958 cm^{-1} ... 0
438.207186 cm^{-1} ... 0
439.501584 cm^{-1} ... 0
444.934158 cm^{-1} ... 0
446.477614 cm^{-1} ... 0
451.291882 cm^{-1} ... 0
454.318841 cm^{-1} ... 0
459.794579 cm^{-1} ... 0
464.603348 cm^{-1} ... 0
472.492509 cm^{-1} ... 0
478.422205 cm^{-1} ... 0
479.197906 cm^{-1} ... 0
485.331249 cm^{-1} ... 0
493.464493 cm^{-1} ... 0
502.533740 cm^{-1} ... 0
505.847891 cm^{-1} ... 0
507.084504 cm^{-1} ... 0
509.734655 cm^{-1} ... 0
513.943557 cm^{-1} ... 0
516.202445 cm^{-1} ... 0
519.882736 cm^{-1} ... 0
523.449542 cm^{-1} ... 0
530.467372 cm^{-1} ... 0
531.164496 cm^{-1} ... 0
534.329811 cm^{-1} ... 0
537.887019 cm^{-1} ... 0
583.175146 cm^{-1} ... 0

I don't understand the problem. Hope I can get help from you guys! Thanks!

Well, we can deal with the error message separately, but first, if you look at your frequencies, the "1" at the end of the line means that the frequency is imaginary. There are far too many imaginary frequencies. Make sure that your displacements are sufficiently small and that your forces are sufficiently accurate (ediff=1e-8), or use the linear response method.

[quote=graeme post_id=9388 time=1507502192 user_id=2]
Well, we can deal with the error message separately, but first, if you look at your frequencies, the "1" at the end of the line means that the frequency is imaginary. There are far too many imaginary frequencies. Make sure that your displacements are sufficiently small and that your forces are sufficiently accurate (ediff=1e-8), or use the linear response method.
[/quote]

Thanks Prof. Henkelman! I am using displacements as 0.005 and ediff=1e-8. I am not sure how to use linear response method and what settings I should do. Does it mean that I should use the VASP settings as IBRION=5 and LEPSILON=.TRUE. ? Hope I can get your help for this. Besides, if 1 means that they are imaginary frequencies, I should have only one imaginary frequency in my TS structure and none in stable structures if they are reasonable.

I attached my input as below. Hope I can have some advice from you. Thank you very much!
SYSTEM = 3layer2107301NiOCOfrequency
ENCUT = 400
PREC = Normal
#EDIFF = 1E-4
#EDIFFG = -0.5
GGA = PE
ISYM = 0
ISPIN= 2
LREAL = A
ISTART = 0
ICHARG = 2
INIWAV = 1
ISMEAR = 0
SIGMA = 0.1
#IBRION = 2
ISIF = 2
#NSW = 200
#POTIM = 0.5
NELMIN = 4
NELM = 500
NELMDL = -5
ALGO = Normal
LWAVE = .FALSE.
LCHARG = .FALSE.
LMAXMIX = 4
NCORE=16
ADDGRID=.True.
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1 -1
LDAUU = 8.00 0.00 0.00
LDAUJ = 0.95 0.00 0.00
LDAUPRINT = 0
LASPH = .TRUE.
KPAR=4
#NEB
#IBRION = 3
#POTIM=0
#IOPT=1
#ICHAIN=0
#LCLIMB=.TRUE.
#SPRING=-5
#IMAGES=4
#frequency
#IBRION = 5
#POTIM=0.015
#NFREE=2
#NSW=1
#dynamicalmatrix
ICHAIN=1
IBRION=3
POTIM=0
EDIFF=1E-8
EDIFFG=-1E-8
NSW=199

I have 98 atoms in the system and set 32 as frozen atoms (the bottom 2 layers).

Check to see if you calculation completed the entire 199 iterations. Also check the Hessian matrix (generated from dymmatrix.pl) to see if there are any zero entries at the end (which there will be if the calculation did not finish). With so many negative modes, something is qualitatively wrong.

By linear response, I mean density functional perturbation theory (IBRION=7 or 8)