From f66848f3036f71d46df864a575b33800726a6b35 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Mon, 16 Aug 2021 12:58:22 -0400 Subject: [PATCH] fix Vasp INCAR for NiO example --- doc/tutorials/images_scripts/INCAR | 19 +++++++++++++------ 1 file changed, 13 insertions(+), 6 deletions(-) diff --git a/doc/tutorials/images_scripts/INCAR b/doc/tutorials/images_scripts/INCAR index 45dc19f2..d6566b2a 100644 --- a/doc/tutorials/images_scripts/INCAR +++ b/doc/tutorials/images_scripts/INCAR @@ -2,11 +2,18 @@ System = NiO ISMEAR = -5 -# the energy window to optimize projector channels -EMIN = -3 -EMAX = 7 +# converge wave functions +EDIFF = 1.E-7 +PREC = accurate + +# optimize performance +NCORE = 4 +NBANDS = 24 + +# the energy window to optimize projector channels (absolute) +EMIN = -3 +EMAX = 10 -NBANDS = 16 LMAXMIX = 6 # switch off all symmetries @@ -14,5 +21,5 @@ ISYM = -1 # project to Ni d and O p states LORBIT = 14 -LOCPROJ = 1 : d : Pr 1 -LOCPROJ = 2 : p : Pr 1 +LOCPROJ = 1 : d : Pr +LOCPROJ = 2 : p : Pr