Exploring Abinit Fatbands Calculation
Exploring Abinit Fatbands Calculation reveals several interesting facts.
- Abinit
- Calculating
- Plsease, increase ngkpt and nband, and decrease tolwfr2.
- G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...
- case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- # SCF
In-Depth Information on Abinit Fatbands Calculation
cif2cell -p On the case_band.files ----- case_band.in case_band.out caseo case_bando case_bandtmp Ti.GGA_PBE-JTH.xml C.GGA_PBE-JTH.xml ... G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...
bandUP 1) cd $HOME/band_unfolding-master/tutorial/
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