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== Date: 2014/02/22 20:03 Name: Artem Pulkin Dear Taisuke, Here is my convergence history for NEGF method. <DFT> NormRD = 1.000000000000 Criterion = 0.000000000100 <DFT> NormRD = 0.196966232239 Criterion = 0.000000000100 <DFT> NormRD = 0.120184497983 Criterion = 0.000000000100 <DFT> NormRD = 0.090429672309 Criterion = 0.000000000100 <DFT> NormRD = 0.081812166088 Criterion = 0.000000000100 <DFT> NormRD = 0.038791773439 Criterion = 0.000000000100 <DFT> NormRD = 0.026050947203 Criterion = 0.000000000100 <DFT> NormRD = 0.043448874022 Criterion = 0.000000000100 <DFT> NormRD = 0.012353750630 Criterion = 0.000000000100 <DFT> NormRD = 0.010582871042 Criterion = 0.000000000100 <DFT> NormRD = 0.004578223252 Criterion = 0.000000000100 <DFT> NormRD = 0.004490749716 Criterion = 0.000000000100 <DFT> NormRD = 0.002341136879 Criterion = 0.000000000100 <DFT> NormRD = 0.001346911234 Criterion = 0.000000000100 <DFT> NormRD = 0.000350054502 Criterion = 0.000000000100 <DFT> NormRD = 0.000286771438 Criterion = 0.000000000100 <DFT> NormRD = 0.000172842079 Criterion = 0.000000000100 <DFT> NormRD = 0.000075630959 Criterion = 0.000000000100 <DFT> NormRD = 0.000059539099 Criterion = 0.000000000100 <DFT> NormRD = 0.000024914925 Criterion = 0.000000000100 <DFT> NormRD = 0.048416156473 Criterion = 0.000000000100 <DFT> NormRD = 0.048414310090 Criterion = 0.000000000100 <DFT> NormRD = 0.048412649655 Criterion = 0.000000000100 <DFT> NormRD = 0.048411831513 Criterion = 0.000000000100 <DFT> NormRD = 0.048412472021 Criterion = 0.000000000100 <DFT> NormRD = 0.048412485314 Criterion = 0.000000000100 <DFT> NormRD = 0.048412414830 Criterion = 0.000000000100 <DFT> NormRD = 0.048412486913 Criterion = 0.000000000100 <DFT> NormRD = 0.048412415753 Criterion = 0.000000000100 <DFT> NormRD = 0.048412241448 Criterion = 0.000000000100 <DFT> NormRD = 0.048412213706 Criterion = 0.000000000100 <DFT> NormRD = 0.048412151417 Criterion = 0.000000000100 <DFT> NormRD = 0.048412057717 Criterion = 0.000000000100 <DFT> NormRD = 0.048411990719 Criterion = 0.000000000100 <DFT> NormRD = 0.048410829487 Criterion = 0.000000000100 <DFT> NormRD = 0.048411734291 Criterion = 0.000000000100 <DFT> NormRD = 0.048414135657 Criterion = 0.000000000100 <DFT> NormRD = 0.048413718581 Criterion = 0.000000000100 <DFT> NormRD = 0.048411719434 Criterion = 0.000000000100 <DFT> NormRD = 0.048405407082 Criterion = 0.000000000100 <DFT> NormRD = 0.048402450491 Criterion = 0.000000000100 <DFT> NormRD = 0.048405874726 Criterion = 0.000000000100 <DFT> NormRD = 0.048402616970 Criterion = 0.000000000100 <DFT> NormRD = 0.048403256829 Criterion = 0.000000000100 <DFT> NormRD = 0.048403993027 Criterion = 0.000000000100 <DFT> NormRD = 0.048404622917 Criterion = 0.000000000100 <DFT> NormRD = 0.048401871520 Criterion = 0.000000000100 <DFT> NormRD = 0.048402317964 Criterion = 0.000000000100 <DFT> NormRD = 0.048397612685 Criterion = 0.000000000100 <DFT> NormRD = 0.048397966763 Criterion = 0.000000000100 <DFT> NormRD = 0.031675855474 Criterion = 0.000000000100 <DFT> NormRD = 0.043072484395 Criterion = 0.000000000100 <DFT> NormRD = 0.033301074837 Criterion = 0.000000000100 <DFT> NormRD = 0.028786458573 Criterion = 0.000000000100 <DFT> NormRD = 0.023756552050 Criterion = 0.000000000100 <DFT> NormRD = 0.019435836904 Criterion = 0.000000000100 <DFT> NormRD = 0.028928058976 Criterion = 0.000000000100 <DFT> NormRD = 0.013184486569 Criterion = 0.000000000100 <DFT> NormRD = 0.010907948425 Criterion = 0.000000000100 <DFT> NormRD = 0.011688223763 Criterion = 0.000000000100 <DFT> NormRD = 0.013571820539 Criterion = 0.000000000100 <DFT> NormRD = 0.006114363280 Criterion = 0.000000000100 <DFT> NormRD = 0.004951597665 Criterion = 0.000000000100 <DFT> NormRD = 0.004259516794 Criterion = 0.000000000100 <DFT> NormRD = 0.003299751748 Criterion = 0.000000000100 <DFT> NormRD = 0.002549382483 Criterion = 0.000000000100 <DFT> NormRD = 0.000839635248 Criterion = 0.000000000100 <DFT> NormRD = 0.000828526572 Criterion = 0.000000000100 <DFT> NormRD = 0.000604979088 Criterion = 0.000000000100 <DFT> NormRD = 0.000574456099 Criterion = 0.000000000100 <DFT> NormRD = 0.000545507868 Criterion = 0.000000000100 <DFT> NormRD = 0.000424976891 Criterion = 0.000000000100 <DFT> NormRD = 0.000413094107 Criterion = 0.000000000100 <DFT> NormRD = 0.000330175624 Criterion = 0.000000000100 <DFT> NormRD = 0.000223547512 Criterion = 0.000000000100 <DFT> NormRD = 0.000186009759 Criterion = 0.000000000100 <DFT> NormRD = 0.000132098306 Criterion = 0.000000000100 <DFT> NormRD = 0.000033894633 Criterion = 0.000000000100 <DFT> NormRD = 0.000021388777 Criterion = 0.000000000100 <DFT> NormRD = 0.000015537940 Criterion = 0.000000000100 <DFT> NormRD = 0.000009398950 Criterion = 0.000000000100 <DFT> NormRD = 0.000009428805 Criterion = 0.000000000100 <DFT> NormRD = 0.000003473366 Criterion = 0.000000000100 <DFT> NormRD = 0.000002121937 Criterion = 0.000000000100 <DFT> NormRD = 0.000000900395 Criterion = 0.000000000100 <DFT> NormRD = 0.000000857261 Criterion = 0.000000000100 <DFT> NormRD = 0.000000369697 Criterion = 0.000000000100 <DFT> NormRD = 0.000000315583 Criterion = 0.000000000100 <DFT> NormRD = 0.000000350432 Criterion = 0.000000000100 <DFT> NormRD = 0.000000213864 Criterion = 0.000000000100 <DFT> NormRD = 0.000000089204 Criterion = 0.000000000100 <DFT> NormRD = 0.000000040655 Criterion = 0.000000000100 <DFT> NormRD = 0.000000016509 Criterion = 0.000000000100 <DFT> NormRD = 0.000000015563 Criterion = 0.000000000100 <DFT> NormRD = 0.000000005397 Criterion = 0.000000000100 <DFT> NormRD = 0.000000003629 Criterion = 0.000000000100 <DFT> NormRD = 0.000000004129 Criterion = 0.000000000100 <DFT> NormRD = 0.000000001360 Criterion = 0.000000000100 <DFT> NormRD = 0.000000001018 Criterion = 0.000000000100 <DFT> NormRD = 0.000000000505 Criterion = 0.000000000100 The first 20 iterations correspond to scf in periodic environment. While the NEGF part was generally successful I am wondering if it is possible to improve convergence of the second part somehow since it seems for me stuck in initial configuration. Regards, Artem

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Re: == ( No.1 ) Date: 2014/02/23 03:10 Name: Artem Pulkin Also instead of transmission I obtain NaN for all k at certain energy when I run TranMain_NC. What might the problem be? Re: == ( No.2 ) Date: 2014/02/26 20:03 Name: Artem  <artem.pulkin@epfl.ch> Also, is it possible to obtain spin-resolved transmission in non-collinear case? Re: == ( No.3 ) Date: 2014/03/17 17:14 Name: T. Ozaki Hi, > The first 20 iterations correspond to scf in periodic environment. While the NEGF part was > generally successful I am wondering if it is possible to improve convergence of the second > part somehow since it seems for me stuck in initial configuration. You can change how many times the band scheme is employed by the following keyword. NEGF.scf.Iter.Band 6 # defalut=6 By changing it, the behavior of SCF convergence may be controlled. > Also instead of transmission I obtain NaN for all k at certain energy when I run > TranMain_NC. What might the problem be? Did you check the dependency of the behavior on the imaginary part of energy which can be controlled by the third number specified by the following keyword? NEGF.tran.energyrange -10 10 1.0e-3 > Also, is it possible to obtain spin-resolved transmission in non-collinear case? No it isn't. But you may be able to modify the code of TranMain_NC to get the information. Regards, TO

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