question regarding to plot up-spin and down-spin bands in noncollinear DFT calculations|
- Date: 2016/08/12 15:44
- Name: Nadia Salami
- 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
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.