[DFTB-Plus-User] Old/New Version of Modes Output
Benjamin Hourahine
benjamin.hourahine at strath.ac.uk
Thu Mar 28 17:34:11 CET 2024
Hello Gabriel,
The difference was due to an internal change to re-use the same code for xyz file writing. Unfortunately the mode vectors were then scaled by the conversion factor for velocities. This is corrected in the changes at https://github.com/dftbplus/dftbplus/pull/1426 which will be incorporated in the next release.
I noticed that there is a small change in the vibrational mode energy in your output:
Eigenmode 78 1633.0007897800006 cm-1
Eigenmode 77 1632.7251246441465 cm-1
but also that the mode number is different, which probably explains that change.
Regards,
Ben
Dr. B. Hourahine
Senior Lecturer and Director of Student Support
Department of Physics, SUPA
University of Strathclyde, John Anderson Building,
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+44 141 548 2325, benjamin.hourahine at strath.ac.uk
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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Gabriel Phun <gabriel.phun1 at ucr.edu>
Sent: 21 March 2024 16:31
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Old/New Version of Modes Output
CAUTION: This email originated outside the University. Check before clicking links or attachments.
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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