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Video Highlights & Reports

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Abinit (SCF calculation)

3,985 views • Live Report

case.files ----- case.in case.out casei caseo casetmp C.GGA_PBE-JTH.xml Ti.GGA_PBE-JTH.xml ----- □ case.in ----- #

Abinit (structure optimization)

4,229 views • Live Report

case_opt.files ----- case_opt.in case_opt.out case_opti case_opto case_opttmp Fe.GGA_PBE-JTH-paw.xml ...

Abinit (DOS calculation)

3,466 views • Live Report

case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- #

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Last Updated: June 13, 2026

About to Abinit Scf Calculation

case.files ----- case.in case.out casei caseo casetmp C.GGA_PBE-JTH.xml Ti.GGA_PBE-JTH.xml ----- □ case.in ----- # case_opt.files ----- case_opt.in case_opt.out case_opti case_opto case_opttmp Fe.GGA_PBE-JTH-paw.xml ... case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- # 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 ... cif2cell -p pwscf --setup-all --print-symmetry-operations --pwscf-atomic-units --pwscf-pseudostring=.pbe-spn-kjpaw_psl.1.0.0.

case.files ----- case.in case.out casei caseo casetmp Fe.GGA_PBE-JTH.xml V.GGA_PBE-JTH.xml Al.GGA_PBE-JTH.xml ... elk.in ----- tasks 0 10 sppath '../../species/' ngridk 8 8 8 ----- + GEOMETRY.OUT(cif2cell or spacegroup) And, see VESTA example ... Plsease, increase ngkpt and nband, and decrease tolwfr2. 2. Computing the screening in parallel using the Hilbert transform method □ tmbt_3.files ----- tmbt_3.in tmbt_3.out tmbt_3i tmbt_3o ...

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Abinit

case.files ----- case.in case.out casei caseo casetmp C.GGA_PBE-JTH.xml Ti.GGA_PBE-JTH.xml ----- □ case.in ----- #

Abinit

case_opt.files ----- case_opt.in case_opt.out case_opti case_opto case_opttmp Fe.GGA_PBE-JTH-paw.xml ...

Abinit

case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- #

Abinit

cif2cell -p

Abinit

case_band.files ----- case_band.in case_band.out caseo case_bando case_bandtmp Ti.GGA_PBE-JTH.xml C.GGA_PBE-JTH.xml ...

Abinit

G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...

Abinit

G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...

Abinit

case.files ----- case_DOS.in case_DOS.out caseo case_DOSo case_DOStmp ----- □ case.in ----- #

PWscf

cif2cell -p pwscf --setup-all --print-symmetry-operations --pwscf-atomic-units --pwscf-pseudostring=.pbe-spn-kjpaw_psl.1.0.0.

PWscf

cif2cell -p pwscf --setup-all --print-symmetry-operations --pwscf-atomic-units --pwscf-pseudostring=.pbe-spn-kjpaw_psl.1.0.0.

Abinit

G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...

Abinit

see $HOME/

Abinit: first tutorial on H2 molecules [HD 02]

In this

Abinit

case.files ----- case.in case.out casei caseo casetmp Fe.GGA_PBE-JTH.xml V.GGA_PBE-JTH.xml Al.GGA_PBE-JTH.xml ...

Abinit

G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW ...

Calculating X-ray absorption spectra in ABINIT including spin-orbit effects

Calculating

Elk

elk.in ----- tasks 0 10 sppath '../../species/' ngridk 8 8 8 ----- + GEOMETRY.OUT(cif2cell or spacegroup) And, see VESTA example ...

Abinit

Plsease, increase ngkpt and nband, and decrease tolwfr2.

Abinit

2. Computing the screening in parallel using the Hilbert transform method □ tmbt_3.files ----- tmbt_3.in tmbt_3.out tmbt_3i tmbt_3o ...