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| # Method to be used: Molecular dynamics or Tight-binding | ||
|
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| &INIT | ||
| method MD | ||
| &END | ||
|
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| # Unitary cell coordinates | ||
|
|
||
| &CELL | ||
| 30.0000000000 0.0000000000 0.0000000000 | ||
| 0.0000000000 30.0000000000 0.0000000000 | ||
| 0.0000000000 0.0000000000 30.0000000000 | ||
| &END | ||
|
|
||
| # Atomic coordinates | ||
|
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||
| &COORD | ||
| reuse 0 | ||
| natom 166 | ||
| 18 14.866066 4.506193 0.011229 1 1 | ||
| 18 -0.026775 25.032044 -0.058474 1 1 | ||
| 18 -0.007374 -0.005671 15.068497 1 1 | ||
| 18 -0.018258 25.027887 5.441493 1 1 | ||
| 18 -0.033299 3.797870 5.240887 1 1 | ||
| 18 -0.072216 25.024965 21.692485 1 1 | ||
| 18 22.502908 8.257176 25.015072 1 1 | ||
| 18 7.416517 20.800058 21.804266 1 1 | ||
| 18 25.011774 -0.031238 25.027363 1 1 | ||
| 18 15.712724 19.301322 25.013964 1 1 | ||
| 18 -0.018036 -0.001323 0.688159 1 1 | ||
| 18 10.781784 25.028384 4.297809 1 1 | ||
| 18 15.886098 19.915393 5.174089 1 1 | ||
| 18 10.820075 13.396565 9.818430 1 1 | ||
| 18 -0.003927 5.454994 -0.003386 1 1 | ||
| 18 9.303483 15.428542 4.937981 1 1 | ||
| 18 6.463616 10.026969 25.009992 1 1 | ||
| 18 10.132973 4.197061 18.153771 1 1 | ||
| 18 25.007790 15.284642 12.898792 1 1 | ||
| 18 10.275546 8.975539 21.003423 1 1 | ||
| 18 19.708780 25.050877 25.084803 1 1 | ||
| 18 20.044912 -0.090577 22.666220 1 1 | ||
| 18 4.610358 8.448293 0.003026 1 1 | ||
| 18 22.260583 -0.096990 4.392585 1 1 | ||
| 18 17.765588 7.793605 9.811652 1 1 | ||
| 18 15.445958 25.005017 7.211765 1 1 | ||
| 18 0.002054 15.070483 13.427050 1 1 | ||
| 18 -0.014550 11.424538 0.024200 1 1 | ||
| 18 20.154288 1.601715 12.721034 1 1 | ||
| 18 2.500472 20.990380 2.684296 1 1 | ||
| 18 19.858737 15.506750 25.022277 1 1 | ||
| 18 9.830775 6.717437 -0.035726 1 1 | ||
| 18 10.872169 5.190000 6.115892 1 1 | ||
| 18 3.103384 8.305774 5.539542 1 1 | ||
| 18 24.995164 12.533906 -0.022092 1 1 | ||
| 18 20.447906 20.306518 22.402935 1 1 | ||
| 18 21.812525 25.063113 20.003399 1 1 | ||
| 18 15.274276 25.017649 12.876799 1 1 | ||
| 18 25.025561 11.935988 17.261725 1 1 | ||
| 18 -0.004349 10.115627 11.039982 1 1 | ||
| 18 13.701101 9.865179 6.739712 1 1 | ||
| 18 8.759290 10.514138 15.945606 1 1 | ||
| 18 25.029879 13.142006 25.033388 1 1 | ||
| 18 20.634012 25.038894 5.389036 1 1 | ||
| 18 7.974504 22.684052 15.332255 1 1 | ||
| 18 25.031512 -0.032925 9.142666 1 1 | ||
| 18 12.695801 20.047592 20.460502 1 1 | ||
| 18 15.202360 16.121191 11.721408 1 1 | ||
| 18 25.023821 20.735264 12.166353 1 1 | ||
| 18 12.769822 0.003610 9.503357 1 1 | ||
| 18 8.312003 10.067551 5.662563 1 1 | ||
| 18 14.803237 -0.011353 25.015318 1 1 | ||
| 18 19.626858 16.061527 3.992865 1 1 | ||
| 18 4.827270 4.368015 14.915853 1 1 | ||
| 18 -0.022816 15.435527 18.914779 1 1 | ||
| 18 -0.021728 6.576274 20.126306 1 1 | ||
| 18 2.996915 4.528211 24.429629 1 1 | ||
| 18 10.417709 18.758916 12.353412 1 1 | ||
| 18 7.982907 20.717249 2.341305 1 1 | ||
| 18 25.064244 1.541541 -0.045829 1 1 | ||
| 18 9.338984 -0.012861 5.205034 1 1 | ||
| 18 10.740296 20.284792 7.079865 1 1 | ||
| 18 5.474606 6.512770 19.938665 1 1 | ||
| 18 19.286952 6.984246 20.224438 1 1 | ||
| 18 19.669447 12.187039 18.484119 1 1 | ||
| 18 14.949016 3.692756 13.031407 1 1 | ||
| 18 5.438736 16.447774 -0.014188 1 1 | ||
| 18 14.496818 9.993269 -0.029267 1 1 | ||
| 18 -0.031539 19.201515 8.108894 1 1 | ||
| 18 3.925904 16.457278 5.452993 1 1 | ||
| 18 25.032414 20.736863 18.924609 1 1 | ||
| 18 8.719787 12.070965 0.556746 1 1 | ||
| 18 4.669933 4.281067 8.944706 1 1 | ||
| 18 10.649141 25.005102 9.901246 1 1 | ||
| 18 14.468056 14.227776 3.479657 1 1 | ||
| 18 5.788276 8.976296 11.580583 1 1 | ||
| 18 6.620633 -0.012526 17.716649 1 1 | ||
| 18 15.138882 3.406846 20.719578 1 1 | ||
| 18 4.978051 25.043178 19.295179 1 1 | ||
| 18 16.613188 25.006202 18.211173 1 1 | ||
| 18 -0.064920 12.750406 6.212845 1 1 | ||
| 18 11.282175 -0.006339 14.798213 1 1 | ||
| 18 -0.005372 14.543206 24.341924 1 1 | ||
| 18 23.155357 15.857982 20.633761 1 1 | ||
| 18 10.492184 17.570495 25.022739 1 1 | ||
| 18 19.625283 6.970079 1.400238 1 1 | ||
| 18 17.693511 20.810670 10.288353 1 1 | ||
| 18 4.055342 23.680370 25.068627 1 1 | ||
| 18 -0.020845 -0.001833 9.568371 1 1 | ||
| 18 5.472288 25.010447 -0.005628 1 1 | ||
| 18 4.764384 17.199854 25.006233 1 1 | ||
| 18 17.341620 25.019539 0.983551 1 1 | ||
| 18 16.307209 4.921347 5.318798 1 1 | ||
| 18 5.438384 -0.002081 -0.002181 1 1 | ||
| 18 14.421425 7.469990 17.082546 1 1 | ||
| 18 18.421465 4.571364 25.090042 1 1 | ||
| 18 11.208496 16.941000 -0.022219 1 1 | ||
| 18 16.949470 16.562434 20.407691 1 1 | ||
| 18 5.652760 19.800698 9.471153 1 1 | ||
| 18 25.000404 18.641807 25.001649 1 1 | ||
| 18 8.735469 17.676248 17.474753 1 1 | ||
| 18 19.916278 14.519426 9.393126 1 1 | ||
| 18 0.421620 25.011382 16.215142 1 1 | ||
| 18 5.542658 14.493446 10.910570 1 1 | ||
| 18 16.554706 18.232884 -0.018676 1 1 | ||
| 18 22.253423 19.191934 7.673343 1 1 | ||
| 18 4.662031 14.163166 16.329482 1 1 | ||
| 18 22.744866 25.027218 -0.042171 1 1 | ||
| 18 20.722513 25.016114 12.125764 1 1 | ||
| 18 -0.023070 -0.029852 25.021000 1 1 | ||
| 18 21.379700 4.431322 7.386669 1 1 | ||
| 18 2.366213 9.183655 15.914498 1 1 | ||
| 18 1.846504 1.404157 20.051325 1 1 | ||
| 18 17.617102 10.583364 24.031909 1 1 | ||
| 18 9.386389 25.030044 25.032716 1 1 | ||
| 18 16.742766 11.316021 13.909822 1 1 | ||
| 18 25.043842 -0.026163 14.642394 1 1 | ||
| 18 6.326105 -0.015297 11.952476 1 1 | ||
| 18 7.660696 14.096237 21.509095 1 1 | ||
| 18 19.674573 10.735442 5.408891 1 1 | ||
| 18 10.420183 -0.002991 21.693210 1 1 | ||
| 18 19.863582 16.127886 14.652423 1 1 | ||
| 18 25.027370 4.950298 11.469879 1 1 | ||
| 18 3.023804 20.414208 14.565541 1 1 | ||
| 18 -0.000804 4.764796 12.311733 1 1 | ||
| 18 12.541449 12.466778 25.001345 1 1 | ||
| 18 9.723939 4.276210 11.416525 1 1 | ||
| 18 24.988057 7.037018 0.159122 1 1 | ||
| 18 19.500728 12.287872 -0.006207 1 1 | ||
| 18 2.239617 20.327598 20.008663 1 1 | ||
| 18 18.033789 -0.012084 7.910268 1 1 | ||
| 18 23.276160 10.124956 12.106590 1 1 | ||
| 18 14.940778 20.163768 15.441240 1 1 | ||
| 18 5.291896 25.028284 11.142488 1 1 | ||
| 18 15.387153 -0.021632 3.089311 1 1 | ||
| 18 -0.025412 9.085301 25.020446 1 1 | ||
| 18 25.080896 16.656079 3.617531 1 1 | ||
| 18 25.011617 6.459029 16.758596 1 1 | ||
| 18 -0.033327 20.002644 25.006534 1 1 | ||
| 18 -0.040390 16.924255 -0.009865 1 1 | ||
| 18 25.072003 24.099776 24.327503 1 1 | ||
| 18 25.025271 25.005582 8.700197 1 1 | ||
| 18 10.902818 0.621313 -0.029339 1 1 | ||
| 18 21.911084 19.591087 0.010466 1 1 | ||
| 18 21.456798 2.448740 17.996724 1 1 | ||
| 18 3.859230 -0.063520 5.671158 1 1 | ||
| 18 8.454166 4.900019 25.003552 1 1 | ||
| 18 5.464798 24.652132 5.652739 1 1 | ||
| 18 2.959485 11.294379 20.964599 1 1 | ||
| 18 10.476421 25.011414 19.641880 1 1 | ||
| 18 -0.097034 23.975376 10.839009 1 1 | ||
| 18 6.019576 -0.031270 25.001305 1 1 | ||
| 18 25.012058 8.129786 5.549288 1 1 | ||
| 18 25.098541 22.141805 4.005183 1 1 | ||
| 18 13.514493 7.053664 25.010337 1 1 | ||
| 18 6.202977 4.331085 3.338997 1 1 | ||
| 18 19.565715 1.651056 -0.071398 1 1 | ||
| 18 25.011300 4.487799 21.892843 1 1 | ||
| 18 25.005729 13.130775 7.838202 1 1 | ||
| 18 25.030944 25.075151 15.543943 1 1 | ||
| 18 20.245545 21.383570 16.227860 1 1 | ||
| 18 19.891366 6.700870 14.765127 1 1 | ||
| 18 16.708101 -0.005913 16.702053 1 1 | ||
| 18 12.541111 13.580298 19.026428 1 1 | ||
| 18 14.558069 24.389809 23.275288 1 1 | ||
| 18 12.709898 22.231731 -0.027511 1 1 | ||
| &END | ||
|
|
||
| # Molecular dynamics parameters | ||
|
|
||
| &MD | ||
| nhist 1000 | ||
| preext 1000 | ||
| text 73 | ||
| ntrialmax 100000 | ||
| nrelax 1 | ||
| timestep 0.001 | ||
| ensemble npt 0.1 0.1 4.9d-5 | ||
| rcutoff 9.0 0.1 | ||
| &END | ||
|
|
||
| # Force field parameters | ||
|
|
||
| &FORCE | ||
| vdw 1 | ||
| 1 1 lj 0.0103235 3.405 | ||
| &END | ||
|
|
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| # Molecules to be considered | ||
|
|
||
| &MOLEC | ||
| molecs 1 | ||
| Ar 166 1 | ||
| &END |
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