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Hello, I am trying to calculate transmission spectrum at 0 eV with Silicon/Silicide contact with different doping concentration(5e19,1e20,5e20,1e21)
I tried to converge the LCAO calculator but the device would not converge.
I changed density mesh cutoff, device algorithm(neutral atom, equivalent bulk etc..), contour parameter(ozaki point) for about a week with same structure, but nothing would work.
I tried to solve this problem on my own, but after spending a week with same structure, I realized it was beyond my beyond my capabilities.
Therefore, I have decided to seek assistance.
I am wondering if I am making a mistake or the structure is not properly optimized(0.02eV/A, optimize length : 10A). (I attached txt file of the calculation information)
Can anyone could give me some tips regarding with convergence problem?
When I check the log file, for some reason, the convergence energy suddenly changed to higher value. (40E~42E)
26 E = -940.453 dE = 3.211179e-01 dH = 8.870016e-01 |
| 27 E = -942.197 dE = 1.744240e+00 dH = 8.995829e-01 |
| 28 E = -941.24 dE = 9.571292e-01 dH = 7.565638e-01 |
| 29 E = -942.876 dE = 1.635776e+00 dH = 8.258672e-01 |
| 30 E = -943.925 dE = 1.048822e+00 dH = 8.581108e-01 |
| 31 E = -944.33 dE = 4.050945e-01 dH = 9.593208e-01 |
| 32 E = -942.058 dE = 2.272090e+00 dH = 8.716657e-01 |
| 33 E = -942.011 dE = 4.704906e-02 dH = 8.909611e-01 |
| 34 E = -941.766 dE = 2.451188e-01 dH = 7.616103e-01 |
| 35 E = -942.428 dE = 6.625315e-01 dH = 7.147292e-01 |
| 36 E = -942.211 dE = 2.172081e-01 dH = 6.725936e-01 |
| 37 E = -942.583 dE = 3.722324e-01 dH = 6.988655e-01 |
| 38 E = -942.315 dE = 2.688179e-01 dH = 7.281209e-01 |
| 39 E = -946.068 dE = 3.753141e+00 dH = 7.930580e-01 |
| 40 E = -944.435 dE = 1.633055e+00 dH = 6.637546e-01 |
| 41 E = -961.58 dE = 1.714573e+01 dH = 2.050847e+00 |
| 42 E = -2420.58 dE = 1.458995e+03 dH = 8.792229e+01 |
| 43 E = -2558.35 dE = 1.377787e+02 dH = 9.421465e+01 |
| 44 E = -2414.11 dE = 1.442476e+02 dH = 8.872245e+01 |
| 45 E = -1620.06 dE = 7.940496e+02 dH = 5.332355e+01 |
| 46 E = -1685.53 dE = 6.547581e+01 dH = 5.754290e+01 |
| 47 E = -2391.43 dE = 7.058958e+02 dH = 9.732136e+01 |
| 48 E = -2297.45 dE = 9.397452e+01 dH = 9.073635e+01 |
Thank you for reading the question