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question regarding to plot up-spin and down-spin bands in noncollinear DFT calculations Date: 2016/08/12 15:44 Name: Nadia Salami   <nadiasalamii@gmail.com> Dear users and organizers, I am going to to plot up-spin and down-spin bands in noncollinear calculations DFT using OpenMX_3.8 code. In this regard, a part of input file is reported as follows. scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization NC # On|Off|NC scf.SpinOrbit.Coupling On Also, I have used the j-dependent pseudopotential. But after caculatins, two files are generated "systemName.GNUBAND" and "SystemName.BANDDAT1", when I heve used the executable file "bandgnu13". While three files are expected:"systemName.GNUBAND", "SystemName.BANDDAT1" for up spin and "SystemName.BANDDAT2" for down spin. It will be highly appreciated your guidances and also suggestions. Best regards, Nadia Salami \

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Re: question regarding to plot up-spin and down-spin bands in noncollinear DFT calculations ( No.1 ) Date: 2016/08/12 18:36 Name: T. Ozaki Hi, For the non-collinear calculation, OpenMX does not provide the spin-resolved band dispersion, since it may cause misreading especially for a magnetic material with a non-collinear magnetic order. Regards, TO

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