From NWChem
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Just Got Here
Threads 1
Posts 2
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| 3:08:17 PM PDT - Mon, Jul 9th 2018 |
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Hi,
I am trying to use the QMD analysis code on NWChem 6.8 with the command:
./qmd_analysis -xyz dih15.xyz -steps 1000 -skip 0 -ts 10
However I am getting this error message:
Input file: dih15.xyz
Ouput files: dih15_VDOS.dat
dih15_IR.dat
Number of steps to analyze: 100
Number of steps to be skipped: 0
Temperature: 298.15 K
Time step of simulation: 10.00 a.u.
FWHM of resulting spectrum: 10.00 cm^{-1}
Found 1 unique elements in trajectory file
READ ERROR
First two steps of the dih15.xyz file:
19
0 -28649.8153065200 2.594822E-02 -6.693869E-02 3.272520E-02
Ni 0.60759863 2.77272964 -0.24368466 0.00063862 0.00181864 -0.00041117
Ni 0.32875775 -0.68502774 -1.90343107 0.00119789 -0.00118340 -0.00076219
Ni -1.59429017 -1.15210969 -0.52806100 -0.00014335 0.00219514 0.00072139
Ni -2.69694697 0.93277344 -0.12194816 -0.00029078 -0.00173376 0.00066038
Ni 0.49990340 -0.87149495 0.39741214 -0.00019444 0.00160586 0.00234631
Ni 0.18229075 -2.75693056 -0.69760032 -0.00112161 0.00288267 0.00172067
Ni 0.32776657 1.68071647 -2.28980379 -0.00170683 -0.00282290 -0.00241871
Ni 1.79467925 0.72989453 -0.65262333 0.00307254 0.00053927 -0.00173366
Ni 2.22416672 -1.62007140 -0.77657590 -0.00282916 -0.00135158 0.00047512
Ni -1.26420447 2.31438708 1.09015881 -0.00021066 -0.00104561 0.00172778
Ni 2.50055562 -0.52527326 1.26725616 0.00174180 0.00005289 0.00443869
Ni 1.54125971 -2.68714234 1.22905757 0.00206648 -0.00207317 -0.00087110
Ni 0.63238510 -0.98668293 2.60351243 0.00068088 -0.00108798 -0.00201098
Ni -0.49826617 0.86974232 -0.40209993 0.00131352 0.00430850 -0.00312590
Ni -1.30618902 -0.02664815 1.57940596 0.00033680 -0.00148346 0.00095855
Ni -1.53863247 2.68994845 -1.22834823 -0.00223494 0.00001772 0.00030751
Ni 0.78057179 1.13480944 1.50232344 -0.00325188 -0.00042652 -0.00083667
Ni -1.71448846 0.54776216 -2.21111898 0.00146415 0.00173117 -0.00112310
Ni -0.80691756 -2.36138251 1.38616887 -0.00052903 -0.00194348 -0.00006293
19
10 -28649.8147287343 8.588848E-02 4.446748E-02 -7.249883E-02
Ni 0.62435892 2.91368401 -0.36413013 -0.00325890 -0.00368344 -0.00212649
Ni 0.29204621 -0.63857995 -1.90974590 -0.00138708 0.00255839 0.00386435
Ni -1.58423180 -1.11994882 -0.55646551 0.00330548 0.00102099 0.00064075
Ni -2.76635948 0.94121749 -0.09925614 0.00343457 0.00126318 -0.00099430
Ni 0.57455886 -0.87297392 0.43881976 -0.00347227 0.00134337 -0.00035827
Ni 0.08136302 -2.85028338 -0.63287225 0.00134151 0.00050331 0.00091911
Ni 0.38366914 1.74220229 -2.49902716 -0.00150305 0.00100496 0.00502704
Ni 1.82291997 0.77576835 -0.63726426 -0.00544310 -0.00035823 0.00244357
Ni 2.33006413 -1.69625893 -0.71746529 0.00058805 0.00058254 0.00135510
Ni -1.35766935 2.33215717 1.10621332 0.00103855 -0.00156185 -0.00373246
Ni 2.52546782 -0.56306762 1.36005150 -0.00294691 -0.00074552 -0.00237749
Ni 1.60688001 -2.77308926 1.23588679 -0.00224602 0.00159966 0.00009519
Ni 0.65841477 -1.18468958 2.70097589 -0.00085618 -0.00121457 -0.00192265
Ni -0.47920355 1.00523541 -0.49435223 0.00116497 -0.00352939 0.00108723
Ni -1.30670225 -0.10471161 1.60270581 0.00458388 0.00053092 -0.00420350
Ni -1.65842846 2.75335407 -1.21028847 0.00164495 -0.00127569 0.00004014
Ni 0.86185434 1.23052727 1.56048242 0.00034881 -0.00231648 -0.00318326
Ni -1.80231528 0.56855890 -2.30755835 0.00121209 0.00096153 0.00416877
Ni -0.80668704 -2.45910190 1.42329021 0.00245066 0.00331634 -0.00074283
Thanks!
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