Samples are mainly at ecalj/MATERIALS/
- At ~/ecalj/MATERIALS/, run ./job_materials.py It shows a help with a list of materials. It contains samples of simple materials. It performs LDA calculations and generates GWinput for materials.
- ecalj deguchi paper https://sci-hub.tw/https://doi.org/10.7567/JJAP.55.051201 All calculation is by the default setting in QSGW on the PMT method. No empty spheres. EH=-1,EH=-2, MT radius is -3% untouching. RSMH=RSMH2=R/2
- As for the setting of 4f,5f atoms, not yet automatic. See setting ecalj/Document/HowToSet4f_GdQSGW4.pdf.
- Maximally localized Wannier function and cRPA interaction ~/ecalj/MATERIALS/Sample_MLWF
- (for magnon branch under developing),
ecalj/MATERIALS/Fe_magnon, Ni_magnon, NiMnSb_magnon
See magnon_all.sh. Run it. It performs LDA calculaiton, band plot, genMLWF_wv (wannier and W), epsPP_magnon_chipm_mpi (magnon calculation), successively.
- TETRAHEDRON_HomoGas To use tetrahedron method for dielectric funciton. electron gas.
- mass_fit_test Get effective mass
- MgO_PROCAR PROCAR mode. Fat band sample.