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【求助】双电极中心散射区设置问题已有3人参与
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from ATK.TwoProbe import * from ATK.MPI import processIsMaster # Generate time stamp if processIsMaster(): import platform, time print '#',time.ctime() print '#',platform.node(),platform.platform()+'\n' # Opening vnlfile if processIsMaster(): file = VNLFile('Au-C24Y90-Au00.vnl') # Scattering elements left_surface_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold] central_atom_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon] right_surface_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold] scattering_elements = left_surface_elements + central_atom_elements + right_surface_elements # Scattering coordinates left_surface_coordinates = [[ 0.00000000e+00, 0.00000000e+00, 7.06330299e+00], [ -1.44179070e+00, 2.49725485e+00, 7.06330299e+00], [ -2.88358140e+00, 4.99450970e+00, 7.06330299e+00], [ 2.88358140e+00, 0.00000000e+00, 7.06330299e+00], [ 1.44179070e+00, 2.49725485e+00, 7.06330299e+00], [ 0.00000000e+00, 4.99450970e+00, 7.06330299e+00], [ 5.76716280e+00, 0.00000000e+00, 7.06330299e+00], [ 4.32537222e+00, 2.49725485e+00, 7.06330299e+00], [ 2.88358140e+00, 4.99450970e+00, 7.06330299e+00], [ -2.88358140e+00, 6.65934610e+00, 9.41773796e+00], [ 0.00000000e+00, 1.66483653e+00, 9.41773796e+00], [ -1.44179070e+00, 4.16209126e+00, 9.41773796e+00], [ 1.33226763e-15, 6.65934610e+00, 9.41773796e+00], [ 2.88358140e+00, 1.66483653e+00, 9.41773796e+00], [ 1.44179070e+00, 4.16209126e+00, 9.41773796e+00], [ 2.88358140e+00, 6.65934610e+00, 9.41773796e+00], [ 5.76716280e+00, 1.66483653e+00, 9.41773796e+00], [ 4.32537222e+00, 4.16209126e+00, 9.41773796e+00]]*Angstrom central_atom_coordinates = [[ -5.85307326e-02, 4.93271312e+00, 1.46755547e+01], [ 8.65842853e-02, 3.64140299e+00, 1.52806386e+01], [ 2.97417477e-01, 2.48507723e+00, 1.44601956e+01], [ 3.63135532e-01, 2.62006148e+00, 1.30346686e+01], [ 2.18020395e-01, 3.91137167e+00, 1.24295846e+01], [ 7.18720297e-03, 5.06769749e+00, 1.32500277e+01], [ 9.91211310e-01, 5.82613906e+00, 1.52620492e+01], [ 1.74395166e+00, 6.34888419e+00, 1.41720800e+01], [ 2.00409339e+00, 5.38814518e+00, 1.20593768e+01], [ 1.44179000e+00, 4.16209000e+00, 1.16027401e+01], [ 2.33892109e+00, 3.08574214e+00, 1.18567963e+01], [ 1.67822281e+00, 2.05818697e+00, 1.25885898e+01], [ 2.41360702e+00, 1.74407825e+00, 1.37669187e+01], [ 1.57114987e+00, 1.83826002e+00, 1.49111692e+01], [ 2.15346529e+00, 2.70481738e+00, 1.58796219e+01], [ 1.22764413e+00, 3.72223603e+00, 1.62478991e+01], [ 1.81863761e+00, 5.00722047e+00, 1.60822024e+01], [ 1.09828426e+00, 6.04606589e+00, 1.29394696e+01], [ 3.05568726e+00, 5.62540027e+00, 1.41640448e+01], [ 3.10152717e+00, 4.80192873e+00, 1.53364185e+01], [ 3.30703397e+00, 3.38878545e+00, 1.52120808e+01], [ 3.46670087e+00, 2.79911372e+00, 1.39153695e+01], [ 3.42086096e+00, 3.62258520e+00, 1.27429957e+01], [ 3.21535416e+00, 5.03572842e+00, 1.28673334e+01]]*Angstrom right_surface_coordinates = [[ -2.88358140e+00, 6.65934610e+00, 1.84327380e+01], [ 0.00000000e+00, 1.66483653e+00, 1.84327380e+01], [ -1.44179070e+00, 4.16209126e+00, 1.84327380e+01], [ 1.33226763e-15, 6.65934610e+00, 1.84327380e+01], [ 2.88358140e+00, 1.66483653e+00, 1.84327380e+01], [ 1.44179070e+00, 4.16209126e+00, 1.84327380e+01], [ 2.88358140e+00, 6.65934610e+00, 1.84327380e+01], [ 5.76716280e+00, 1.66483653e+00, 1.84327380e+01], [ 4.32537222e+00, 4.16209126e+00, 1.84327380e+01], [ -1.44179070e+00, 5.82692766e+00, 2.07871723e+01], [ 1.44179070e+00, 8.32418263e-01, 2.07871723e+01], [ 0.00000000e+00, 3.32967305e+00, 2.07871723e+01], [ 1.44179070e+00, 5.82692766e+00, 2.07871723e+01], [ 4.32537222e+00, 8.32418263e-01, 2.07871723e+01], [ 2.88358140e+00, 3.32967305e+00, 2.07871723e+01], [ 4.32537222e+00, 5.82692766e+00, 2.07871723e+01], [ 7.20895386e+00, 8.32418263e-01, 2.07871723e+01], [ 5.76716280e+00, 3.32967305e+00, 2.07871723e+01]]*Angstrom scattering_coordinates = left_surface_coordinates + central_atom_coordinates + right_surface_coordinates 上面的是正常的中心散射区设置，包括一部分的左电极和右电极还有中心的分子 而我的设置的是 from ATK.TwoProbe import * from ATK.MPI import processIsMaster # Generate time stamp if processIsMaster(): import platform, time print '#',time.ctime() print '#',platform.node(),platform.platform()+'\n' # Opening vnlfile if processIsMaster(): file = VNLFile('Au-C24Y90-Au00.vnl') # Scattering elements and coordinates scattering_elements = [Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold, Gold] scattering_coordinates = [[ 0.00000000e+00, 0.00000000e+00, 7.06330299e+00], [ -1.44179070e+00, 2.49725485e+00, 7.06330299e+00], [ -2.88358140e+00, 4.99450970e+00, 7.06330299e+00], [ 2.88358140e+00, 0.00000000e+00, 7.06330299e+00], [ 1.44179070e+00, 2.49725485e+00, 7.06330299e+00], [ 0.00000000e+00, 4.99450970e+00, 7.06330299e+00], [ 5.76716280e+00, 0.00000000e+00, 7.06330299e+00], [ 4.32537222e+00, 2.49725485e+00, 7.06330299e+00], [ 2.88358140e+00, 4.99450970e+00, 7.06330299e+00], [ -2.88358140e+00, 6.65934610e+00, 9.41773796e+00], [ 0.00000000e+00, 1.66483653e+00, 9.41773796e+00], [ -1.44179070e+00, 4.16209126e+00, 9.41773796e+00], [ 1.33226763e-15, 6.65934610e+00, 9.41773796e+00], [ 2.88358140e+00, 1.66483653e+00, 9.41773796e+00], [ 1.44179070e+00, 4.16209126e+00, 9.41773796e+00], [ 2.88358140e+00, 6.65934610e+00, 9.41773796e+00], [ 5.76716280e+00, 1.66483653e+00, 9.41773796e+00], [ 4.32537222e+00, 4.16209126e+00, 9.41773796e+00], [ -5.85307326e-02, 4.93271312e+00, 1.46755547e+01], [ 8.65842853e-02, 3.64140299e+00, 1.52806386e+01], [ 2.97417477e-01, 2.48507723e+00, 1.44601956e+01], [ 3.63135532e-01, 2.62006148e+00, 1.30346686e+01], [ 2.18020395e-01, 3.91137167e+00, 1.24295846e+01], [ 7.18720297e-03, 5.06769749e+00, 1.32500277e+01], [ 9.91211310e-01, 5.82613906e+00, 1.52620492e+01], [ 1.74395166e+00, 6.34888419e+00, 1.41720800e+01], [ 2.00409339e+00, 5.38814518e+00, 1.20593768e+01], [ 1.44179000e+00, 4.16209000e+00, 1.16027401e+01], [ 2.33892109e+00, 3.08574214e+00, 1.18567963e+01], [ 1.67822281e+00, 2.05818697e+00, 1.25885898e+01], [ 2.41360702e+00, 1.74407825e+00, 1.37669187e+01], [ 1.57114987e+00, 1.83826002e+00, 1.49111692e+01], [ 2.15346529e+00, 2.70481738e+00, 1.58796219e+01], [ 1.22764413e+00, 3.72223603e+00, 1.62478991e+01], [ 1.81863761e+00, 5.00722047e+00, 1.60822024e+01], [ 1.09828426e+00, 6.04606589e+00, 1.29394696e+01], [ 3.05568726e+00, 5.62540027e+00, 1.41640448e+01], [ 3.10152717e+00, 4.80192873e+00, 1.53364185e+01], [ 3.30703397e+00, 3.38878545e+00, 1.52120808e+01], [ 3.46670087e+00, 2.79911372e+00, 1.39153695e+01], [ 3.42086096e+00, 3.62258520e+00, 1.27429957e+01], [ 3.21535416e+00, 5.03572842e+00, 1.28673334e+01], [ -2.88358140e+00, 6.65934610e+00, 1.84327380e+01], [ 0.00000000e+00, 1.66483653e+00, 1.84327380e+01], [ -1.44179070e+00, 4.16209126e+00, 1.84327380e+01], [ 1.33226763e-15, 6.65934610e+00, 1.84327380e+01], [ 2.88358140e+00, 1.66483653e+00, 1.84327380e+01], [ 1.44179070e+00, 4.16209126e+00, 1.84327380e+01], [ 2.88358140e+00, 6.65934610e+00, 1.84327380e+01], [ 5.76716280e+00, 1.66483653e+00, 1.84327380e+01], [ 4.32537222e+00, 4.16209126e+00, 1.84327380e+01], [ -1.44179070e+00, 5.82692766e+00, 2.07871723e+01], [ 1.44179070e+00, 8.32418263e-01, 2.07871723e+01], [ 0.00000000e+00, 3.32967305e+00, 2.07871723e+01], [ 1.44179070e+00, 5.82692766e+00, 2.07871723e+01], [ 4.32537222e+00, 8.32418263e-01, 2.07871723e+01], [ 2.88358140e+00, 3.32967305e+00, 2.07871723e+01], [ 4.32537222e+00, 5.82692766e+00, 2.07871723e+01], [ 7.20895386e+00, 8.32418263e-01, 2.07871723e+01], [ 5.76716280e+00, 3.32967305e+00, 2.07871723e+01]]*Angstrom 在散射区中没有区分电极和分子，虽然都是一样的散射区，我想问一下怎么样才能设置成散射区电极与分子分开？ |
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