[DFTB-Plus-User] Old/New Version of Modes Output

Gabriel Phun gabriel.phun1 at ucr.edu
Thu Mar 21 17:31:51 CET 2024


Hello,

I am trying to use the Newton-X & DFTB+ codes together through the Newton-X
provided interface.

They have provided a test case which used:
dftbplus-1.3.0.x86_64-linux/dftb+   Feb 20 17:17:25 CET 2018

I have done a modes calculation using the current DFTB+ code and the
numbers that I am getting are orders of magnitude different.

For example using the same geometry current DFTB+ code doing a hessian
calculation followed by a modes calculation yields:

   30
* NEW DFTB+ CODE:* Eigenmode          78   1633.0007897800006      cm-1
    S      5.94579600     -1.10777300     -0.12001500    -81.01137682
-367.19447690    -17.10234889
    C      7.15513400      0.02269300     -0.00168600   1461.23807917
1804.55578411    175.90079125
    C      6.66129000      1.32178900     -0.08465300 -10217.06942626
14.89298898   -685.44985895
    C      5.29886400      1.40394400     -0.15737600  11059.55783528
 422.02202910    588.41589040
    C      4.71199400      0.08284500     -0.20536700  -1393.30711465
1102.31829239     25.46289111
    C      3.25884600     -0.17660600     -0.12560100   -406.42733121
-832.27235191    -48.62665245
    S      2.00487300      0.95538600     -0.09073300     60.86586900
 -44.58583207      2.37095245
    C      0.69429800     -0.19885200     -0.16596300  -1999.03754184
1267.08288404    151.63567634
    C      1.22238000     -1.49843700     -0.33355200    206.63271889
-840.55265973   -100.78489127
    C      2.61933200     -1.50824500     -0.16920200    589.26634316
 575.95974739     43.53752709
    H      0.50531200     -2.31896800     -0.41132000  -1272.00046658
77.08021259   -103.15357197
    H      3.15404700     -2.39352700     -0.37257900   -781.31469417
-336.30800489    -17.96433897
    H      8.25501000     -0.28466100      0.16729400   -632.31053512
 -6345.88175585    -32.63247120
    H      7.20710700      2.05661200      0.03228500  -5470.65537754
 -4419.79589737      7.87889622
    H      4.64624500      2.22346300     -0.21519000   -721.42935001
-11398.22500230   -115.44363780
    C     -0.66577900      0.14042000     -0.11440300   1912.79428117
-817.19155764    -43.55825858
    C     -1.28915400      1.42942300     -0.13449200    286.14910460
 412.40234945     42.92262482
    C     -2.65408600      1.49537800     -0.26995900   -956.94682567
-361.90156459     15.33544646
    C     -3.19665000      0.21159100      0.06469800    331.29672267
 244.78504571    -51.72246720
    S     -1.92834700     -1.01148900     -0.17380600    -61.29632775
-6.35789232      5.92745426
    C     -4.61729200     -0.09147400     -0.12926700   -222.99896623
 -29.00719252    -19.10093768
    C     -5.26535600     -1.39496900     -0.14623500    133.93134302
18.13059096     -5.82562329
    C     -6.64143700     -1.38373900     -0.01063200   -101.62885588
 -21.82603289      2.91869553
    C     -7.18801200     -0.00689700     -0.01880800      0.70555359
26.79130902      0.84542026
    S     -5.86053500      1.14215800     -0.20056300      7.16711859
-4.57083612      1.18445312
    H     -0.52982000      2.40410900      0.00599800   1602.41576580
 121.37646883     -3.30583259
    H     -3.33682300      2.45238700     -0.22871000   1139.19768944
1224.38968570    -10.61295412
    H     -4.71596700     -2.23298200     -0.04406900    -96.44284009
-136.76879959    -10.46313785
    H     -7.21492700     -2.30422900      0.19275700    -17.47261890
 -91.49724151      0.23924985
    H     -8.19334700      0.19947700      0.22757500      1.64629568
 -13.84281451    -46.68024450


   30
 *OLD DFTB+ CODE*: Eigenmode          77   1632.7251246441465      cm-1
  S    5.909384 -1.137258 -0.130090  0.000473  0.002463  0.000084
  C    7.174790  0.015817 -0.072753  0.035766 -0.157952 -0.003826
  C    6.666004  1.308322 -0.044473 -0.026231  0.167299  0.004270
  C    5.249767  1.347010 -0.069373 -0.123539 -0.153392 -0.006560
  C    4.662169  0.075170 -0.117388  0.041003  0.115715  0.004095
  C    3.240719 -0.236156 -0.148925  0.104605  0.161045  0.005450
  S    1.996126  0.979211 -0.136975 -0.000832  0.001385  0.000021
  C    0.702599 -0.184275 -0.182138  0.050598 -0.130951 -0.002628
  C    1.240700 -1.480187 -0.206464 -0.060584  0.155498  0.002905
  C    2.651525 -1.508441 -0.188642 -0.114296 -0.183668 -0.005954
  H    0.626613 -2.391342 -0.237940  0.229234 -0.002464  0.002596
  H    3.229103 -2.443733 -0.203431  0.265564  0.016733  0.004118
  H    8.235147 -0.255698 -0.060780  0.130771  0.074691  0.004546
  H    7.297625  2.205738 -0.006504  0.209416  0.047312  0.005296
  H    4.674999  2.283861 -0.051607  0.229215  0.038465  0.005216
  C   -0.702593  0.184273 -0.182124  0.052752 -0.133725  0.002576
  C   -1.240694  1.480188 -0.206403 -0.062187  0.156690 -0.002919
  C   -2.651518  1.508433 -0.188564 -0.112990 -0.183608  0.005936
  C   -3.240711  0.236158 -0.148880  0.102320  0.158725 -0.005412
  S   -1.996119 -0.979214 -0.136982 -0.000584  0.001207  0.000004
  C   -4.662161 -0.075179 -0.117337  0.045456  0.122718 -0.004344
  C   -5.249760 -1.347010 -0.069353 -0.123004 -0.159359  0.006834
  C   -6.665995 -1.308334 -0.044436 -0.033028  0.173575 -0.004426
  C   -7.174780 -0.015820 -0.072673  0.039790 -0.161280  0.003910
  S   -5.909378  1.137254 -0.129990  0.000511  0.002277 -0.000092
  H   -0.626607  2.391342 -0.237857  0.241795 -0.006593 -0.002626
  H   -3.229098  2.443734 -0.203317  0.266369  0.019495 -0.004183
  H   -4.674989 -2.283870 -0.051620  0.250165  0.041758 -0.005735
  H   -7.297614 -2.205744 -0.006488  0.219164  0.039934 -0.005226
  H   -8.235140  0.255691 -0.060680  0.131450  0.067166 -0.004334

I wouldn't be surprised to see differences but I am wondering why the last
3 columns are so different. Did DFTB+ change units or use a different
definition of the modes?

Here are the input files that I used.

*dftb_in.hsd*
Geometry = GenFormat {
<<< "geom.gen"
}
SlaterKosterFiles = Type2FileNames {
Prefix =
"/rhome/gphun/bigdata/dftbplus-24.1.x86_64-linux/slako/3ob/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
Hessian = {
<<< "hessian.out"
}
DisplayModes {
PlotModes = -90:-1
Animate = No
XMakeMol = No
}


*modes_in.hsd*
Geometry = GenFormat {
<<< "geom.gen"
}
SlaterKosterFiles = Type2FileNames {
Prefix =
"/rhome/gphun/bigdata/dftbplus-24.1.x86_64-linux/slako/3ob/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
Hessian = {
<<< "hessian.out"
}
DisplayModes {
PlotModes = -90:-1
Animate = No
XMakeMol = No
}

*geom.gen*
30 C
S C H
     1   1   5.9457960000E+00  -1.1077730000E+00  -1.2001500000E-01
     2   2   7.1551340000E+00   2.2693000000E-02  -1.6860000000E-03
     3   2   6.6612900000E+00   1.3217890000E+00  -8.4653000000E-02
     4   2   5.2988640000E+00   1.4039440000E+00  -1.5737600000E-01
     5   2   4.7119940000E+00   8.2845000000E-02  -2.0536700000E-01
     6   2   3.2588460000E+00  -1.7660600000E-01  -1.2560100000E-01
     7   1   2.0048730000E+00   9.5538600000E-01  -9.0733000000E-02
     8   2   6.9429800000E-01  -1.9885200000E-01  -1.6596300000E-01
     9   2   1.2223800000E+00  -1.4984370000E+00  -3.3355200000E-01
    10   2   2.6193320000E+00  -1.5082450000E+00  -1.6920200000E-01
    11   3   5.0531200000E-01  -2.3189680000E+00  -4.1132000000E-01
    12   3   3.1540470000E+00  -2.3935270000E+00  -3.7257900000E-01
    13   3   8.2550100000E+00  -2.8466100000E-01   1.6729400000E-01
    14   3   7.2071070000E+00   2.0566120000E+00   3.2285000000E-02
    15   3   4.6462450000E+00   2.2234630000E+00  -2.1519000000E-01
    16   2  -6.6577900000E-01   1.4042000000E-01  -1.1440300000E-01
    17   2  -1.2891540000E+00   1.4294230000E+00  -1.3449200000E-01
    18   2  -2.6540860000E+00   1.4953780000E+00  -2.6995900000E-01
    19   2  -3.1966500000E+00   2.1159100000E-01   6.4698000000E-02
    20   1  -1.9283470000E+00  -1.0114890000E+00  -1.7380600000E-01
    21   2  -4.6172920000E+00  -9.1474000000E-02  -1.2926700000E-01
    22   2  -5.2653560000E+00  -1.3949690000E+00  -1.4623500000E-01
    23   2  -6.6414370000E+00  -1.3837390000E+00  -1.0632000000E-02
    24   2  -7.1880120000E+00  -6.8970000000E-03  -1.8808000000E-02
    25   1  -5.8605350000E+00   1.1421580000E+00  -2.0056300000E-01
    26   3  -5.2982000000E-01   2.4041090000E+00   5.9980000000E-03
    27   3  -3.3368230000E+00   2.4523870000E+00  -2.2871000000E-01
    28   3  -4.7159670000E+00  -2.2329820000E+00  -4.4069000000E-02
    29   3  -7.2149270000E+00  -2.3042290000E+00   1.9275700000E-01
    30   3  -8.1933470000E+00   1.9947700000E-01   2.2757500000E-01

Please let me know what you all think about this!

Thank you,
Gabriel
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