Exploring Abinit Fatbands Calculation
Exploring Abinit Fatbands Calculation reveals several interesting facts.
- case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- # SCF
- G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...
- case.files ----- case.in case.out casei caseo casetmp C.GGA_PBE-JTH.xml Ti.GGA_PBE-JTH.xml ----- □ case.in ----- # SCF ...
- case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- # SCF
- Plsease, increase ngkpt and nband, and decrease tolwfr2.
In-Depth Information on Abinit Fatbands Calculation
cif2cell -p 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 ... G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...
gnuplot (DOS plot) ----- gnuplot plot '${HOME}/
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