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Very difficult scf-convergence for NEGF calculations Date: 2013/12/21 12:03 Name: yugd   <yugd12@mails.jlu.edu.cn> hello: Recently, I have been carrying out the transport calculations with the NEGF method. But the SCF convergence was very difficult. The method of rmm-diisk was used. Results output Like this: 480 <DFT> NormRD = 1.197411772412 Criterion = 0.000001000000 481 <DFT> NormRD = 0.991503694740 Criterion = 0.000001000000 482 <DFT> NormRD = 0.565148168949 Criterion = 0.000001000000 483 <DFT> NormRD = 1.046915305812 Criterion = 0.000001000000 484 <DFT> NormRD = 1.453726325187 Criterion = 0.000001000000 485 <DFT> NormRD = 0.387823413168 Criterion = 0.000001000000 486 <DFT> NormRD = 1.422857176945 Criterion = 0.000001000000 487 <DFT> NormRD = 1.044186397462 Criterion = 0.000001000000 488 <DFT> NormRD = 1.053199438112 Criterion = 0.000001000000 489 <DFT> NormRD = 1.630399313708 Criterion = 0.000001000000 490 <DFT> NormRD = 1.690980362421 Criterion = 0.000001000000 491 <DFT> NormRD = 1.366158844712 Criterion = 0.000001000000 492 <DFT> NormRD = 0.940499261560 Criterion = 0.000001000000 493 <DFT> NormRD = 0.713104250852 Criterion = 0.000001000000 494 <DFT> NormRD = 0.403535472351 Criterion = 0.000001000000 495 <DFT> NormRD = 0.668829666277 Criterion = 0.000001000000 496 <DFT> NormRD = 0.625564615805 Criterion = 0.000001000000 497 <DFT> NormRD = 0.538388635211 Criterion = 0.000001000000 498 <DFT> NormRD = 0.477329269904 Criterion = 0.000001000000 499 <DFT> NormRD = 0.322414496291 Criterion = 0.000001000000 500 <DFT> NormRD = 0.268360490167 Criterion = 0.000001000000 Please help me how to converge fastly. Many thanks

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Re: Very difficult scf-convergence for NEGF calculations ( No.1 ) Date: 2013/12/21 12:06 Name: yugd  <yugd12@mails.jlu.edu.cn> The convergence was very difficule especially when the bias or gate voltage were applied.

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