Example: Single point COF5, 3D¶
#! /bin/sh
$AMSBIN/ams << eor
Task SinglePoint
System
Atoms
B -3.51910545 -7.26102175 8.66010017
C -6.05700545 -4.41330175 8.67260017
C -7.29541545 -5.08071175 8.67015017
C -7.25506545 -6.48688175 8.67300017
C -6.05360545 -7.18088175 8.67347017
C -4.81532545 -6.51349175 8.67235017
C -4.85546545 -5.10745175 8.67427017
H -8.20099545 -7.05296175 8.67255017
H -6.07137545 -8.28311175 8.67320017
H -3.90935545 -4.54127175 8.67473017
H -6.03919145 -3.31078175 8.67190017
C -12.86988645 -2.65719175 8.60145017
C -12.17674645 -3.86090175 8.62462017
C -10.78693645 -3.86265175 8.63578017
C -10.09082645 -2.66044175 8.62295017
O -13.12661645 -4.95583175 8.63217017
O -9.83984645 -4.95983175 8.65840017
O -8.66775645 -2.93539175 8.63725017
O -14.29380645 -2.92890175 8.59420017
B -8.59058645 -4.33153175 8.65715017
C -4.85565645 12.32419825 8.61445017
C -4.81491645 13.73034825 8.61237017
C -6.05288645 14.39838825 8.60838017
C -7.25467645 13.70483825 8.60765017
C -7.29557645 12.29858825 8.60885017
C -6.05741645 11.63058825 8.61148017
H -6.07012645 15.50063825 8.60663017
H -8.20037645 14.27137825 8.60480017
H -6.04030645 10.52826825 8.61223017
H -3.90991645 11.75780825 8.61770017
C -10.27772645 4.30241525 8.54610017
C -11.47522645 5.04063625 8.54828017
C -12.67263545 4.30226525 8.54425017
C -12.67264545 2.91470225 8.54335017
C -11.47512645 2.17655725 8.54773017
C -10.27770645 2.91479625 8.54665017
H -13.63593545 4.83845425 8.54350017
H -13.63580545 2.37845725 8.54192017
H -9.31439645 2.37873925 8.54835017
H -9.31420645 4.83820925 8.54703017
C -10.78727645 11.08010825 8.62322017
C -12.17699545 11.07802825 8.63670017
C -12.87010545 9.87417825 8.62592017
C -12.17360545 8.67167825 8.60107017
C -10.78451645 8.67373825 8.58767017
C -10.09108645 9.87817825 8.59903017
O -14.29407545 10.14556825 8.64175017
O -12.64694545 7.30149325 8.58535017
O -8.66805645 10.15339825 8.58995017
O -9.84011645 12.17739825 8.62975017
O -10.30789645 7.30480325 8.56307017
O -13.12701545 12.17257825 8.65945017
B 7.33648455 11.54140825 8.66010017
B -8.59086645 11.54945825 8.60922017
B -11.47646645 6.53693325 8.56327017
C 4.79858455 14.38912825 8.67260017
C 3.56017455 13.72171825 8.67015017
C 3.60052455 12.31554825 8.67300017
C 4.80198455 11.62154825 8.67347017
C 6.04026455 12.28893825 8.67235017
C 6.00012455 13.69497825 8.67427017
H 2.65459455 11.74946825 8.67255017
H 4.78421455 10.51931825 8.67320017
H 6.94623455 14.26115825 8.67473017
H 4.81639855 15.49164825 8.67190017
C -12.17339545 -1.45454875 8.58825017
C -2.01429645 16.14523825 8.60145017
C -1.32115645 14.94152825 8.62462017
C 0.06865355 14.93977825 8.63578017
C 0.76476355 16.14198825 8.62295017
C -10.78415645 -1.45616575 8.59858017
O -2.27102645 13.84659825 8.63217017
O 1.01574355 13.84259825 8.65840017
O -10.30753645 -0.08731175 8.58083017
O -12.64660545 -0.08460375 8.56407017
O 2.18783355 15.86703825 8.63725017
O -3.43821645 15.87352825 8.59420017
B -3.51860645 14.47769825 8.61320017
B -11.47611645 0.68024125 8.56165017
B 2.26500355 14.47089825 8.65715017
C 5.99993355 -6.47823175 8.61445017
C 6.04067355 -5.07208175 8.61237017
C 4.80270355 -4.40404175 8.60838017
C 3.60091355 -5.09759175 8.60765017
C 3.56001355 -6.50384175 8.60885017
C 4.79817355 -7.17184175 8.61148017
H 4.78546355 -3.30179175 8.60663017
H 2.65521355 -4.53105175 8.60480017
H 4.81528355 -8.27416175 8.61223017
H 6.94567355 -7.04462175 8.61770017
C 0.57786355 -14.50001475 8.54610017
C -0.61963645 -13.76179375 8.54828017
C -1.81704545 -14.50016475 8.54425017
C -1.81705545 -15.88772775 8.54335017
C -0.61953645 -16.62587275 8.54773017
C 0.57788355 -15.88763375 8.54665017
H -2.78034545 -13.96397575 8.54350017
H -2.78021545 -16.42397275 8.54192017
H 1.54119355 -16.42369075 8.54835017
H 1.54138355 -13.96422075 8.54703017
C 0.06831355 -7.72232175 8.62322017
C -1.32140545 -7.72440175 8.63670017
C -2.01451545 -8.92825175 8.62592017
C -1.31801545 -10.13075175 8.60107017
C 0.07107355 -10.12869175 8.58767017
C 0.76450355 -8.92425175 8.59903017
O -3.43848545 -8.65686175 8.64175017
O -1.79135545 -11.50093675 8.58535017
O 2.18753355 -8.64903175 8.58995017
O 1.01547355 -6.62503175 8.62975017
O 0.54769355 -11.49762675 8.56307017
O -2.27142545 -6.62985175 8.65945017
B 18.19207455 -7.26102175 8.66010017
B 2.26472355 -7.25297175 8.60922017
B -0.62087645 -12.26549675 8.56327017
C 15.65417455 -4.41330175 8.67260017
C 14.41576455 -5.08071175 8.67015017
C 14.45611455 -6.48688175 8.67300017
C 15.65757455 -7.18088175 8.67347017
C 16.89585455 -6.51349175 8.67235017
C 16.85571455 -5.10745175 8.67427017
H 13.51018455 -7.05296175 8.67255017
H 15.63980455 -8.28311175 8.67320017
H 17.80182455 -4.54127175 8.67473017
H 15.67198855 -3.31078175 8.67190017
C -1.31780545 17.34788125 8.58825017
C 8.84129355 -2.65719175 8.60145017
C 9.53443355 -3.86090175 8.62462017
C 10.92424355 -3.86265175 8.63578017
C 11.62035355 -2.66044175 8.62295017
C 0.07143355 17.34626425 8.59858017
O 8.58456355 -4.95583175 8.63217017
O 11.87133355 -4.95983175 8.65840017
O 0.54805355 18.71511825 8.58083017
O -1.79101545 18.71782625 8.56407017
O 13.04342355 -2.93539175 8.63725017
O 7.41737355 -2.92890175 8.59420017
B 7.33698355 -4.32473175 8.61320017
B -0.62052645 -18.12218875 8.56165017
B 13.12059355 -4.33153175 8.65715017
C 16.85552355 12.32419825 8.61445017
C 16.89626355 13.73034825 8.61237017
C 15.65829355 14.39838825 8.60838017
C 14.45650355 13.70483825 8.60765017
C 14.41560355 12.29858825 8.60885017
C 15.65376355 11.63058825 8.61148017
H 15.64105355 15.50063825 8.60663017
H 13.51080355 14.27137825 8.60480017
H 15.67087355 10.52826825 8.61223017
H 17.80126355 11.75780825 8.61770017
C 11.43345355 4.30241525 8.54610017
C 10.23595355 5.04063625 8.54828017
C 9.03854455 4.30226525 8.54425017
C 9.03853455 2.91470225 8.54335017
C 10.23605355 2.17655725 8.54773017
C 11.43347355 2.91479625 8.54665017
H 8.07524455 4.83845425 8.54350017
H 8.07537455 2.37845725 8.54192017
H 12.39678355 2.37873925 8.54835017
H 12.39697355 4.83820925 8.54703017
C 10.92390355 11.08010825 8.62322017
C 9.53418455 11.07802825 8.63670017
C 8.84107455 9.87417825 8.62592017
C 9.53757455 8.67167825 8.60107017
C 10.92666355 8.67373825 8.58767017
C 11.62009355 9.87817825 8.59903017
O 7.41710455 10.14556825 8.64175017
O 9.06423455 7.30149325 8.58535017
O 13.04312355 10.15339825 8.58995017
O 11.87106355 12.17739825 8.62975017
O 11.40328355 7.30480325 8.56307017
O 8.58416455 12.17257825 8.65945017
B -14.37469545 11.54140825 8.66010017
B 13.12031355 11.54945825 8.60922017
B 10.23471355 6.53693325 8.56327017
C -16.91259545 14.38912825 8.67260017
C -18.15100545 13.72171825 8.67015017
C -18.11065545 12.31554825 8.67300017
C -16.90919545 11.62154825 8.67347017
C -15.67091545 12.28893825 8.67235017
C -15.71105545 13.69497825 8.67427017
H -19.05658545 11.74946825 8.67255017
H -16.92696545 10.51931825 8.67320017
H -14.76494545 14.26115825 8.67473017
H -16.89478145 15.49164825 8.67190017
C 9.53778455 -1.45454875 8.58825017
C 19.69688355 16.14523825 8.60145017
C 20.39002355 14.94152825 8.62462017
C 21.77983355 14.93977825 8.63578017
C 22.47594355 16.14198825 8.62295017
C 10.92702355 -1.45616575 8.59858017
O 19.44015355 13.84659825 8.63217017
O 22.72692355 13.84259825 8.65840017
O 11.40364355 -0.08731175 8.58083017
O 9.06457455 -0.08460375 8.56407017
O 23.89901355 15.86703825 8.63725017
O 18.27296355 15.87352825 8.59420017
B 18.19257355 14.47769825 8.61320017
B 10.23506355 0.68024125 8.56165017
B 23.97618355 14.47089825 8.65715017
C -15.71124645 -6.47823175 8.61445017
C -15.67050645 -5.07208175 8.61237017
C -16.90847645 -4.40404175 8.60838017
C -18.11026645 -5.09759175 8.60765017
C -18.15116645 -6.50384175 8.60885017
C -16.91300645 -7.17184175 8.61148017
H -16.92571645 -3.30179175 8.60663017
H -19.05596645 -4.53105175 8.60480017
H -16.89589645 -8.27416175 8.61223017
H -14.76550645 -7.04462175 8.61770017
C 22.28904355 -14.50001475 8.54610017
C 21.09154355 -13.76179375 8.54828017
C 19.89413455 -14.50016475 8.54425017
C 19.89412455 -15.88772775 8.54335017
C 21.09164355 -16.62587275 8.54773017
C 22.28906355 -15.88763375 8.54665017
H 18.93083455 -13.96397575 8.54350017
H 18.93096455 -16.42397275 8.54192017
H 23.25237355 -16.42369075 8.54835017
H 23.25256355 -13.96422075 8.54703017
C 21.77949355 -7.72232175 8.62322017
C 20.38977455 -7.72440175 8.63670017
C 19.69666455 -8.92825175 8.62592017
C 20.39316455 -10.13075175 8.60107017
C 21.78225355 -10.12869175 8.58767017
C 22.47568355 -8.92425175 8.59903017
O 18.27269455 -8.65686175 8.64175017
O 19.91982455 -11.50093675 8.58535017
O 23.89871355 -8.64903175 8.58995017
O 22.72665355 -6.62503175 8.62975017
O 22.25887355 -11.49762675 8.56307017
O 19.43975455 -6.62985175 8.65945017
B 23.97590355 -7.25297175 8.60922017
B 21.09030355 -12.26549675 8.56327017
C 20.39337455 17.34788125 8.58825017
C 21.78261355 17.34626425 8.59858017
O 22.25923355 18.71511825 8.58083017
O 19.92016455 18.71782625 8.56407017
B -14.37419645 -4.32473175 8.61320017
B 21.09065355 -18.12218875 8.56165017
End
Lattice
43.42236000 0.0 0.0
0.0 37.60486000 0.0
7.18482000 4.14816000 20.66544000
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/matsci-0-3
EndEngine
eor