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[doc] update VASP SVO tutorial for new interface features

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the-hampel 2025-02-19 14:19:35 +01:00
parent dbbbf020fa
commit bd039be7b2
3 changed files with 140 additions and 87 deletions
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16
doc/tutorials/svo_vasp/INCAR
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@ -1,23 +1,23 @@
SYSTEM = SrVO3 SYSTEM = SrVO3
NCORE = 4 NCORE = 1
KPAR = 5
LMAXMIX=6 LMAXMIX=6
EDIFF = 1.E-10 EDIFF = 1.E-10
# make sure that the wavefunction is properly converged
NELMIN = 30
# DOS energy window # DOS energy window
NEDOS = 2001 NEDOS = 3001
! switch off symmetries
ISYM=-1
# Smearing procedure # Smearing procedure
ISMEAR = -5 ISMEAR = -5
# the energy window to optimize projector channels # the energy window to optimize projector channels
EMIN = 3.9 EMIN = -1.0
EMAX = 7.1 EMAX = 10.1
# use the PAW channel optimization # use the PAW channel optimization
LORBIT=14 LORBIT=14
# project to V d # project to V d
LOCPROJ = 2 : d : Pr LOCPROJ = 2 : d : Pr

2
doc/tutorials/svo_vasp/KPOINTS
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@ -1,6 +1,6 @@
Automatic Mesh Automatic Mesh
0 0
Gamma Gamma
9 9 9 15 15 15
0 0 0 0 0 0

209
doc/tutorials/svo_vasp/svo_notebook.ipynb
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