Example: PES scan for lattice degrees of freedom¶
#!/bin/sh
AMS_JOBNAME=aramide_twist_stretch "$AMSBIN/ams" << eor
Task PESScan
PESScan
ScanCoordinate
nPoints 11
Dihedral 28 2 19 25 0 125
Dihedral 28 2 19 17 180.0 305
End
ScanCoordinate
nPoints 5
FromLattice
13.05 0.0 0.0
End
ToLattice
13.25 0.0 0.0
End
End
End
System
Atoms
C 0.9216531199085832 -0.5454515169645626 -0.2340697410375409
N 7.445957794299515 -0.01681964756070911 0.06597315465223283
H 3.355037052904425 -1.688703702390754 -0.8816252752735284
H 9.500951967451224 -1.431847829691195 -0.7477789274312976
H 5.95132493510865 1.984563817105728 1.200973659205526
H 12.85473854569853 1.727718149230879 1.067133628354558
H 3.505268840981867 2.045685273157995 1.235853514670207
H 10.46827545285599 2.196297117037482 1.332327137819838
H 5.801094666247189 -1.749824820538445 -0.9165045876907203
H 11.88742341712797 -1.900439221973683 -1.012979952512364
O 1.177299854143639 -1.578051954645684 -0.8209290818960512
H 7.76304211724438 -0.8491313767219947 -0.4061010828807728
H 1.543350207091979 1.145009665092428 0.7254639267720714
O 8.129085729296452 1.87393928672803 1.140288046892258
C 5.295013835525856 -0.9149565254466551 -0.4430653247614506
C 11.56877839022646 -1.000603430504764 -0.4978381858642764
C 3.910823555244332 -0.8828087052616261 -0.4247213344032906
C 10.22040985505902 -0.7280213735372861 -0.3433304227374022
C 6.047229053946179 0.1077887625542279 0.1368149617061501
C 12.54387637027615 -0.133469498676877 5.429319732480154e-05
C 3.259131208138235 0.1880726458368187 0.1825325811252197
C 9.811866044761443 0.4293238039083616 0.3192924938584955
C 5.395538021020841 1.178670009771766 0.7440678521670584
C 12.13529814513992 1.023878258864663 0.662679127884124
C 4.011348680350846 1.210817677954059 0.762411994086449
C 10.78693136481616 1.296462367210578 0.8171881914852902
N 1.860406855610308 0.3126927007099983 0.2533844179661697
C 8.384662974014494 0.8413381653458467 0.553433102061532
End
Lattice
13.04933362476033 0.0 0.0
End
End
Engine DFTB
EndEngine
eor
AMS_JOBNAME=graphene_shear "$AMSBIN/ams" << eor
Task PESScan
PESScan
ScanCoordinate
nPoints 21
FromLattice
4.92000000 0.00000000 0.00000000
0.00000000 8.52169000 0.00000000
End
ToLattice
4.92000000 0.00000000 0.00000000
4.92000000 8.52169000 0.00000000
End
End
End
System
Atoms
C -1.23000000 -0.71014083 0.00000000
C -1.23000000 3.55070417 0.00000000
C 1.23000000 -0.71014083 0.00000000
C 1.23000000 3.55070417 0.00000000
C -2.46000000 -4.26084500 0.00000000
C -2.46000000 0.00000000 0.00000000
C 0.00000000 -4.26084500 0.00000000
C 0.00000000 0.00000000 0.00000000
C -2.46000000 -2.84056333 0.00000000
C -2.46000000 1.42028167 0.00000000
C 0.00000000 -2.84056333 0.00000000
C 0.00000000 1.42028167 0.00000000
C -1.23000000 -2.13042250 0.00000000
C -1.23000000 2.13042250 0.00000000
C 1.23000000 -2.13042250 0.00000000
C 1.23000000 2.13042250 0.00000000
End
Lattice
4.92000000 0.00000000 0.00000000
0.00000000 8.52169000 0.00000000
End
End
Engine ForceField
EndEngine
eor
AMS_JOBNAME=kevlar_compression "$AMSBIN/ams" << eor
Task PESScan
PESScan
ScanCoordinate
nPoints 20
FromLattice
VEC1 4.46344907 0.00000000 0.00000000
VEC2 0.00000000 15.00000000 0.00000000
VEC3 -4.15619754 0.00000000 7.88460768
End
ToLattice
VEC1 4.46344907 0.00000000 0.00000000
VEC2 0.00000000 10.00000000 0.00000000
VEC3 -4.15619754 0.00000000 7.88460768
End
End
End
System
Atoms
H -2.34574255 10.46947046 6.67609071
H -0.21566118 9.39070300 5.31032622
H 1.86323468 3.63186532 1.36675944
H 0.91346507 8.66345932 2.72468894
H -1.16691150 4.36193098 6.67034725
O 0.68270622 0.35139274 3.28609533
O -1.39626502 12.67182069 7.22653591
O -0.38377339 7.08567440 4.63239262
O 1.69448120 5.93755213 0.69230693
N -1.77963457 0.94576156 4.16255748
N 0.29699209 12.07879149 0.22096612
N 2.09175597 6.51059740 3.71380310
N 0.01425402 6.51383083 7.65821075
C 1.78077337 13.06266669 3.74496897
C -0.29869254 -0.03890117 7.68614442
C 2.15256370 11.62041659 3.86515960
C 0.07290835 1.40360669 7.80683608
C -1.25820404 11.13456872 4.63597235
C 0.81898860 1.88918756 0.69223960
C -1.03413359 9.76886805 4.71156187
C 1.04382335 3.25459780 0.76864405
C -1.84321511 8.85293722 4.03709183
C 0.23429106 4.17122113 0.09564705
C 1.56385944 9.33860183 3.26763920
C -0.51592344 3.68621895 7.21191051
C 1.34444793 10.70471794 3.18555782
C -0.73592207 2.32019944 7.12929096
C -1.95926167 2.34708714 4.02068710
C 0.11835470 10.67722153 0.08003469
C 1.48642930 3.00363604 4.70160260
C 3.56353841 10.02077981 0.76017378
C 1.37833294 4.38413148 4.62212487
C 3.45526706 8.64027066 0.68061721
C 2.27121884 5.11078244 3.84153940
C 0.19337160 7.91355330 7.78646448
C -1.17724825 4.45615536 3.15531864
C -3.25414982 8.56800675 7.10151848
C -1.05881000 3.07587289 3.25293559
C -3.13673047 9.94838835 7.19779875
C -1.47236454 7.40647135 4.16074741
C 0.60580388 5.61750577 0.22026971
H -0.81007305 0.64728338 4.20563108
H 1.26623048 12.37812387 0.26423466
H 1.12367626 6.80447595 3.64285507
H -0.95355823 6.21973701 7.58479288
H -0.61732754 11.80995952 5.18500113
H 1.46048855 1.21353041 1.24041623
H 0.52432261 11.08730485 2.59181576
H -1.55764558 1.93835499 6.53737820
H 0.78524131 2.43214154 5.29441455
H 2.86125712 10.59243593 1.35153830
H 0.59209290 4.90748377 5.15056713
H 2.66790223 8.11715076 1.20764332
H -0.48947479 5.02445608 2.54346024
H -2.56564408 7.99935355 6.49077972
H -0.26677134 2.55599700 2.73158401
End
Lattice
VEC1 4.46344907 0.00000000 0.00000000
VEC2 0.00000000 13.02426461 0.00000000
VEC3 -4.15619754 0.00000000 7.88460768
End
End
Engine ForceField
EndEngine
eor
AMS_JOBNAME=diamond_volumescan "$AMSBIN/ams" << eor
Task PESScan
PESScan
ScanCoordinate
nPoints 5
CellVolumeScalingRange 0.8 1.2
End
End
System
Atoms
C 3.12375 3.12375 3.12375
C 0.44625 0.44625 0.44625
C 3.12375 1.33875 1.33875
C 0.44625 2.23125 2.23125
C 1.33875 3.12375 1.33875
C 2.23125 0.44625 2.23125
C 1.33875 1.33875 3.12375
C 2.23125 2.23125 0.44625
End
Lattice
3.57 0.0 0.0
0.0 3.57 0.0
0.0 0.0 3.57
End
BondOrders
1 2 1.0 1 1 1
1 4 1.0 1 0 0
1 6 1.0 0 1 0
1 8 1.0 0 0 1
2 3 1.0 -1 0 0
2 5 1.0 0 -1 0
2 7 1.0 0 0 -1
3 4 1.0 1 0 0
3 6 1.0
3 8 1.0
4 5 1.0
4 7 1.0
5 6 1.0 0 1 0
5 8 1.0
6 7 1.0
7 8 1.0 0 0 1
End
End
Engine DFTB
EndEngine
eor