QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: fly on April 9, 2009, 11:27
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I calculated the current of a system under bias 1.0v ,I found sc2 is obviously diffrent from the others?Is the sc2 and current reasonable?
# TwoProbe Calculation
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# sc 0 : q = 480.00000 e
# sc 1 : q = 542.95514 e dRho = 1.9428E+000
# sc 2 : q = 137.00538 e dRho = 2.6086E+000
# sc 3 : q = 499.90052 e dRho = 1.5195E+000
# sc 4 : q = 494.12688 e dRho = 5.2405E-001
# sc 5 : q = 487.74270 e dRho = 3.9395E-001
# sc 6 : q = 481.76524 e dRho = 3.5181E-001
# sc 7 : q = 486.57967 e dRho = 5.0695E-001
# sc 8 : q = 486.03414 e dRho = 9.6848E-002
# sc 9 : q = 482.53931 e dRho = 2.3964E-001
# sc 10 : q = 487.40306 e dRho = 2.5438E-001
# sc 11 : q = 483.19251 e dRho = 1.6260E-001
# sc 12 : q = 484.78357 e dRho = 7.8402E-002
# sc 13 : q = 484.95686 e dRho = 7.4214E-002
# sc 14 : q = 484.38713 e dRho = 5.7788E-002
# sc 15 : q = 484.82255 e dRho = 2.3814E-002
# sc 16 : q = 484.56822 e dRho = 1.5125E-002
# sc 17 : q = 484.61513 e dRho = 6.7451E-003
# sc 18 : q = 484.61671 e Etot = -1525.69294 Ry dRho = 4.2121E-003
# sc 19 : q = 484.59442 e Etot = -1525.68591 Ry dRho = 2.9226E-003 dEtot = 7.0290E-003 Ry
# sc 20 : q = 484.58401 e Etot = -1525.68434 Ry dRho = 9.1391E-004 dEtot = 1.5712E-003 Ry
# sc 21 : q = 484.57112 e Etot = -1525.68072 Ry dRho = 8.5794E-004 dEtot = 3.6167E-003 Ry
# sc 22 : q = 484.57337 e Etot = -1525.68224 Ry dRho = 4.0889E-004 dEtot = -1.5224E-003 Ry
# sc 23 : q = 484.57343 e Etot = -1525.68308 Ry dRho = 2.8450E-004 dEtot = -8.4266E-004 Ry
# sc 24 : q = 484.57499 e Etot = -1525.68385 Ry dRho = 2.2029E-004 dEtot = -7.6202E-004 Ry
# sc 25 : q = 484.57662 e Etot = -1525.68419 Ry dRho = 1.3115E-004 dEtot = -3.4490E-004 Ry
# sc 26 : q = 484.57561 e Etot = -1525.68363 Ry dRho = 1.6962E-004 dEtot = 5.6395E-004 Ry
# sc 27 : q = 484.57762 e Etot = -1525.68396 Ry dRho = 1.6974E-004 dEtot = -3.3156E-004 Ry
# sc 28 : q = 484.57861 e Etot = -1525.68402 Ry dRho = 1.2147E-004 dEtot = -6.1062E-005 Ry
# sc 29 : q = 484.57866 e Etot = -1525.68372 Ry dRho = 1.9630E-004 dEtot = 2.9448E-004 Ry
# sc 30 : q = 484.58133 e Etot = -1525.68289 Ry dRho = 2.0628E-004 dEtot = 8.3346E-004 Ry
# sc 31 : q = 484.58184 e Etot = -1525.68264 Ry dRho = 5.8201E-005 dEtot = 2.4807E-004 Ry
# sc 32 : q = 484.58188 e Etot = -1525.68252 Ry dRho = 3.1143E-005 dEtot = 1.2384E-004 Ry
# sc 33 : q = 484.58145 e Etot = -1525.68228 Ry dRho = 2.6188E-005 dEtot = 2.4093E-004 Ry
# sc 34 : q = 484.58144 e Etot = -1525.68221 Ry dRho = 1.1036E-005 dEtot = 6.7659E-005 Ry
# sc 35 : q = 484.58176 e Etot = -1525.68222 Ry dRho = 2.4597E-005 dEtot = -7.1825E-006 Ry
1.83937763181e-011 A
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SC2 can behave like this, it's quite common. As long as it recovers and converges to a state with reasonable q (as in your case), there is no problem.
The current is very small, indicating that the system is basically insulating. This has nothing to do with SC2 or q, it just means the transmission is basically zero.
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Ok. Thank you :)
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Agreed with the Anders Blom.
Since the system is not converged to zero charge, then system is properly a quite good insulator.