Example: Single point COF5, 2D

Download SP_COF5_2D.run

#! /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
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/matsci-0-3
EndEngine

eor