Example: Effective mass¶
#!/bin/sh
$AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
C 0.7332149300 0.0000000000 0.0000000000
C 26.0557850700 3.5850000000 7.1055000000
C 26.0557850700 0.0000000000 0.0000000000
C 0.7332149300 3.5850000000 7.1055000000
C 14.1277149300 3.5850000000 0.0000000000
C 12.6612850700 0.0000000000 7.1055000000
C 12.6612850700 3.5850000000 0.0000000000
C 14.1277149300 0.0000000000 7.1055000000
C 1.4235674600 6.1329312000 0.6983285400
C 25.3654325400 4.6220688000 7.8038285400
C 1.4235674600 1.0370688000 13.5126714600
C 25.3654325400 2.5479312000 6.4071714600
C 25.3654325400 1.0370688000 13.5126714600
C 1.4235674600 2.5479312000 6.4071714600
C 25.3654325400 6.1329312000 0.6983285400
C 1.4235674600 4.6220688000 7.8038285400
C 14.8180674600 2.5479312000 0.6983285400
C 11.9709325400 1.0370688000 7.8038285400
C 14.8180674600 4.6220688000 13.5126714600
C 11.9709325400 6.1329312000 6.4071714600
C 11.9709325400 4.6220688000 13.5126714600
C 14.8180674600 6.1329312000 6.4071714600
C 11.9709325400 2.5479312000 0.6983285400
C 14.8180674600 1.0370688000 7.8038285400
C 0.7174094200 5.0492574000 1.2441730500
C 26.0715905800 5.7057426000 8.3496730500
C 0.7174094200 2.1207426000 12.9668269500
C 26.0715905800 1.4642574000 5.8613269500
C 26.0715905800 2.1207426000 12.9668269500
C 0.7174094200 1.4642574000 5.8613269500
C 26.0715905800 5.0492574000 1.2441730500
C 0.7174094200 5.7057426000 8.3496730500
C 14.1119094200 1.4642574000 1.2441730500
C 12.6770905800 2.1207426000 8.3496730500
C 14.1119094200 5.7057426000 12.9668269500
C 12.6770905800 5.0492574000 5.8613269500
C 12.6770905800 5.7057426000 12.9668269500
C 14.1119094200 5.0492574000 5.8613269500
C 12.6770905800 1.4642574000 1.2441730500
C 14.1119094200 2.1207426000 8.3496730500
C 1.3906169900 3.9611382000 1.9059793200
C 25.3983830100 6.7938618000 9.0114793200
C 1.3906169900 3.2088618000 12.3050206800
C 25.3983830100 0.3761382000 5.1995206800
C 25.3983830100 3.2088618000 12.3050206800
C 1.3906169900 0.3761382000 5.1995206800
C 25.3983830100 3.9611382000 1.9059793200
C 1.3906169900 6.7938618000 9.0114793200
C 14.7851169900 0.3761382000 1.9059793200
C 12.0038830100 3.2088618000 9.0114793200
C 14.7851169900 6.7938618000 12.3050206800
C 12.0038830100 3.9611382000 5.1995206800
C 12.0038830100 6.7938618000 12.3050206800
C 14.7851169900 3.9611382000 5.1995206800
C 12.0038830100 0.3761382000 1.9059793200
C 14.7851169900 3.2088618000 9.0114793200
C 0.7088369400 2.9444322000 2.4917567400
C 26.0801630600 0.6405678000 9.5972567400
C 0.7088369400 4.2255678000 11.7192432600
C 26.0801630600 6.5294322000 4.6137432600
C 26.0801630600 4.2255678000 11.7192432600
C 0.7088369400 6.5294322000 4.6137432600
C 26.0801630600 2.9444322000 2.4917567400
C 0.7088369400 0.6405678000 9.5972567400
C 14.1033369400 6.5294322000 2.4917567400
C 12.6856630600 4.2255678000 9.5972567400
C 14.1033369400 0.6405678000 11.7192432600
C 12.6856630600 2.9444322000 4.6137432600
C 12.6856630600 0.6405678000 11.7192432600
C 14.1033369400 2.9444322000 4.6137432600
C 12.6856630600 6.5294322000 2.4917567400
C 14.1033369400 4.2255678000 9.5972567400
C 2.8824964000 6.2057784000 1.0337081400
C 23.9065036000 4.5492216000 8.1392081400
C 2.8824964000 0.9642216000 13.1772918600
C 23.9065036000 2.6207784000 6.0717918600
C 23.9065036000 0.9642216000 13.1772918600
C 2.8824964000 2.6207784000 6.0717918600
C 23.9065036000 6.2057784000 1.0337081400
C 2.8824964000 4.5492216000 8.1392081400
C 16.2769964000 2.6207784000 1.0337081400
C 10.5120036000 0.9642216000 8.1392081400
C 16.2769964000 4.5492216000 13.1772918600
C 10.5120036000 6.2057784000 6.0717918600
C 10.5120036000 4.5492216000 13.1772918600
C 16.2769964000 6.2057784000 6.0717918600
C 10.5120036000 2.6207784000 1.0337081400
C 16.2769964000 0.9642216000 8.1392081400
C 3.8286838800 5.3906211000 0.4094189100
C 22.9603161200 5.3643789000 7.5149189100
C 3.8286838800 1.7793789000 13.8015810900
C 22.9603161200 1.8056211000 6.6960810900
C 22.9603161200 1.7793789000 13.8015810900
C 3.8286838800 1.8056211000 6.6960810900
C 22.9603161200 5.3906211000 0.4094189100
C 3.8286838800 5.3643789000 7.5149189100
C 17.2231838800 1.8056211000 0.4094189100
C 9.5658161200 1.7793789000 7.5149189100
C 17.2231838800 5.3643789000 13.8015810900
C 9.5658161200 5.3906211000 6.6960810900
C 9.5658161200 5.3643789000 13.8015810900
C 17.2231838800 5.3906211000 6.6960810900
C 9.5658161200 1.8056211000 0.4094189100
C 17.2231838800 1.7793789000 7.5149189100
C 5.1432201100 5.3711187000 0.8496756900
C 21.6457798900 5.3838813000 7.9551756900
C 5.1432201100 1.7988813000 13.3613243100
C 21.6457798900 1.7861187000 6.2558243100
C 21.6457798900 1.7988813000 13.3613243100
C 5.1432201100 1.7861187000 6.2558243100
C 21.6457798900 5.3711187000 0.8496756900
C 5.1432201100 5.3838813000 7.9551756900
C 18.5377201100 1.7861187000 0.8496756900
C 8.2512798900 1.7988813000 7.9551756900
C 18.5377201100 5.3838813000 13.3613243100
C 8.2512798900 5.3711187000 6.2558243100
C 8.2512798900 5.3838813000 13.3613243100
C 18.5377201100 5.3711187000 6.2558243100
C 8.2512798900 1.7861187000 0.8496756900
C 18.5377201100 1.7988813000 7.9551756900
C 5.5413046500 6.1740870000 1.9110952800
C 21.2476953500 4.5809130000 9.0165952800
C 5.5413046500 0.9959130000 12.2999047200
C 21.2476953500 2.5890870000 5.1944047200
C 21.2476953500 0.9959130000 12.2999047200
C 5.5413046500 2.5890870000 5.1944047200
C 21.2476953500 6.1740870000 1.9110952800
C 5.5413046500 4.5809130000 9.0165952800
C 18.9358046500 2.5890870000 1.9110952800
C 7.8531953500 0.9959130000 9.0165952800
C 18.9358046500 4.5809130000 12.2999047200
C 7.8531953500 6.1740870000 5.1944047200
C 7.8531953500 4.5809130000 12.2999047200
C 18.9358046500 6.1740870000 5.1944047200
C 7.8531953500 2.5890870000 1.9110952800
C 18.9358046500 0.9959130000 9.0165952800
C 4.6127979100 6.9900330000 2.5376582700
C 22.1762020900 3.7649670000 9.6431582700
C 4.6127979100 0.1799670000 11.6733417300
C 22.1762020900 3.4050330000 4.5678417300
C 22.1762020900 0.1799670000 11.6733417300
C 4.6127979100 3.4050330000 4.5678417300
C 22.1762020900 6.9900330000 2.5376582700
C 4.6127979100 3.7649670000 9.6431582700
C 18.0072979100 3.4050330000 2.5376582700
C 8.7817020900 0.1799670000 9.6431582700
C 18.0072979100 3.7649670000 11.6733417300
C 8.7817020900 6.9900330000 4.5678417300
C 8.7817020900 3.7649670000 11.6733417300
C 18.0072979100 6.9900330000 4.5678417300
C 8.7817020900 3.4050330000 2.5376582700
C 18.0072979100 0.1799670000 9.6431582700
C 3.2955827800 7.0006446000 2.1055017600
C 23.4934172200 3.7543554000 9.2110017600
C 3.2955827800 0.1693554000 12.1054982400
C 23.4934172200 3.4156446000 4.9999982400
C 23.4934172200 0.1693554000 12.1054982400
C 3.2955827800 3.4156446000 4.9999982400
C 23.4934172200 7.0006446000 2.1055017600
C 3.2955827800 3.7543554000 9.2110017600
C 16.6900827800 3.4156446000 2.1055017600
C 10.0989172200 0.1693554000 9.2110017600
C 16.6900827800 3.7543554000 12.1054982400
C 10.0989172200 7.0006446000 4.9999982400
C 10.0989172200 3.7543554000 12.1054982400
C 16.6900827800 7.0006446000 4.9999982400
C 10.0989172200 3.4156446000 2.1055017600
C 16.6900827800 0.1693554000 9.2110017600
H 2.3654687000 3.9650100000 1.9284327000
H 24.4235313000 6.7899900000 9.0339327000
H 2.3654687000 3.2049900000 12.2825673000
H 24.4235313000 0.3800100000 5.1770673000
H 24.4235313000 3.2049900000 12.2825673000
H 2.3654687000 0.3800100000 5.1770673000
H 24.4235313000 3.9650100000 1.9284327000
H 2.3654687000 6.7899900000 9.0339327000
H 15.7599687000 0.3800100000 1.9284327000
H 11.0290313000 3.2049900000 9.0339327000
H 15.7599687000 6.7899900000 12.2825673000
H 11.0290313000 3.9650100000 5.1770673000
H 11.0290313000 6.7899900000 12.2825673000
H 15.7599687000 3.9650100000 5.1770673000
H 11.0290313000 0.3800100000 1.9284327000
H 15.7599687000 3.2049900000 9.0339327000
H 1.1733582000 2.2298700000 2.9345715000
H 25.6156418000 1.3551300000 10.0400715000
H 1.1733582000 4.9401300000 11.2764285000
H 25.6156418000 5.8148700000 4.1709285000
H 25.6156418000 4.9401300000 11.2764285000
H 1.1733582000 5.8148700000 4.1709285000
H 25.6156418000 2.2298700000 2.9345715000
H 1.1733582000 1.3551300000 10.0400715000
H 14.5678582000 5.8148700000 2.9345715000
H 12.2211418000 4.9401300000 10.0400715000
H 14.5678582000 1.3551300000 11.2764285000
H 12.2211418000 2.2298700000 4.1709285000
H 12.2211418000 1.3551300000 11.2764285000
H 14.5678582000 2.2298700000 4.1709285000
H 12.2211418000 5.8148700000 2.9345715000
H 14.5678582000 4.9401300000 10.0400715000
H 3.5575792000 4.8254100000 13.8471984000
H 23.2314208000 5.9295900000 6.7416984000
H 3.5575792000 2.3445900000 0.3638016000
H 23.2314208000 1.2404100000 7.4693016000
H 23.2314208000 2.3445900000 0.3638016000
H 3.5575792000 1.2404100000 7.4693016000
H 23.2314208000 4.8254100000 13.8471984000
H 3.5575792000 5.9295900000 6.7416984000
H 16.9520792000 1.2404100000 13.8471984000
H 9.8369208000 2.3445900000 6.7416984000
H 16.9520792000 5.9295900000 0.3638016000
H 9.8369208000 4.8254100000 7.4693016000
H 9.8369208000 5.9295900000 0.3638016000
H 16.9520792000 4.8254100000 7.4693016000
H 9.8369208000 1.2404100000 13.8471984000
H 16.9520792000 2.3445900000 6.7416984000
H 5.8051763000 4.7895600000 0.3964869000
H 20.9838237000 5.9654400000 7.5019869000
H 5.8051763000 2.3804400000 13.8145131000
H 20.9838237000 1.2045600000 6.7090131000
H 20.9838237000 2.3804400000 13.8145131000
H 5.8051763000 1.2045600000 6.7090131000
H 20.9838237000 4.7895600000 0.3964869000
H 5.8051763000 5.9654400000 7.5019869000
H 19.1996763000 1.2045600000 0.3964869000
H 7.5893237000 2.3804400000 7.5019869000
H 19.1996763000 5.9654400000 13.8145131000
H 7.5893237000 4.7895600000 6.7090131000
H 7.5893237000 5.9654400000 13.8145131000
H 19.1996763000 4.7895600000 6.7090131000
H 7.5893237000 1.2045600000 0.3964869000
H 19.1996763000 2.3804400000 7.5019869000
H 6.4641857000 6.1662000000 2.1970206000
H 20.3248143000 4.5888000000 9.3025206000
H 6.4641857000 1.0038000000 12.0139794000
H 20.3248143000 2.5812000000 4.9084794000
H 20.3248143000 1.0038000000 12.0139794000
H 6.4641857000 2.5812000000 4.9084794000
H 20.3248143000 6.1662000000 2.1970206000
H 6.4641857000 4.5888000000 9.3025206000
H 19.8586857000 2.5812000000 2.1970206000
H 6.9303143000 1.0038000000 9.3025206000
H 19.8586857000 4.5888000000 12.0139794000
H 6.9303143000 6.1662000000 4.9084794000
H 6.9303143000 4.5888000000 12.0139794000
H 19.8586857000 6.1662000000 4.9084794000
H 6.9303143000 2.5812000000 2.1970206000
H 19.8586857000 1.0038000000 9.3025206000
H 4.8889925000 0.3871800000 3.2841621000
H 21.9000075000 3.1978200000 10.3896621000
H 4.8889925000 6.7828200000 10.9268379000
H 21.9000075000 3.9721800000 3.8213379000
H 21.9000075000 6.7828200000 10.9268379000
H 4.8889925000 3.9721800000 3.8213379000
H 21.9000075000 0.3871800000 3.2841621000
H 4.8889925000 3.1978200000 10.3896621000
H 18.2834925000 3.9721800000 3.2841621000
H 8.5055075000 6.7828200000 10.3896621000
H 18.2834925000 3.1978200000 10.9268379000
H 8.5055075000 0.3871800000 3.8213379000
H 8.5055075000 3.1978200000 10.9268379000
H 18.2834925000 0.3871800000 3.8213379000
H 8.5055075000 3.9721800000 3.2841621000
H 18.2834925000 6.7828200000 10.3896621000
H 2.6199642000 0.3871800000 2.5636644000
H 24.1690358000 3.1978200000 9.6691644000
H 2.6199642000 6.7828200000 11.6473356000
H 24.1690358000 3.9721800000 4.5418356000
H 24.1690358000 6.7828200000 11.6473356000
H 2.6199642000 3.9721800000 4.5418356000
H 24.1690358000 0.3871800000 2.5636644000
H 2.6199642000 3.1978200000 9.6691644000
H 16.0144642000 3.9721800000 2.5636644000
H 10.7745358000 6.7828200000 9.6691644000
H 16.0144642000 3.1978200000 11.6473356000
H 10.7745358000 0.3871800000 4.5418356000
H 10.7745358000 3.1978200000 11.6473356000
H 16.0144642000 0.3871800000 4.5418356000
H 10.7745358000 3.9721800000 2.5636644000
H 16.0144642000 6.7828200000 9.6691644000
End
Lattice
26.789 0.0 0.0
0.0 7.17 0.0
0.0 0.0 14.211
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/3ob-3-1
Periodic
EffectiveMass
Enabled Yes
KPointCoord 0.0 0.0 0.0
End
BandStructure
Automatic No
DeltaK 0.01
End
BZPath
Path
0.5 0.0 0.0
0.0 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.0
0.0 0.0 0.5
End
End
End
EndEngine
EOF