From 18cef6a2923900802dcb7b6883d731d30d9cf959 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Tue, 3 Oct 2023 20:23:57 -0700 Subject: [PATCH] fix mismatching INCAR tags in test_hse_optics() --- tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR | 6 ++++-- tests/test_data/vasp/Si_hse_optics/hse_static/inputs/INCAR | 7 ++++--- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR b/tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR index 24b0ac1bd..9ac70e317 100644 --- a/tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR +++ b/tests/test_data/vasp/Si_hse_optics/hse_optics/inputs/INCAR @@ -1,4 +1,4 @@ -ALGO = All +ALGO = Normal EDIFF = 1e-05 ENAUG = 1360.0 ENCUT = 680.0 @@ -20,10 +20,12 @@ LVTOT = True LWAVE = False NBANDS = 11 NCORE = 4 -NEDOS = 5062 +NEDOS = 1265 NELM = 200 NELMIN = 5 NSW = 0 PREC = Accurate PRECFOCK = Fast SIGMA = 0.05 +CSHIFT = 1e-5 +LDAU = False diff --git a/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/INCAR b/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/INCAR index cbc162ec9..4f8139f76 100644 --- a/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/INCAR +++ b/tests/test_data/vasp/Si_hse_optics/hse_static/inputs/INCAR @@ -1,4 +1,4 @@ -ALGO = All +ALGO = Normal EDIFF = 1e-05 ENAUG = 1360 ENCUT = 680 @@ -10,10 +10,11 @@ KSPACING = 0.5 LAECHG = True LASPH = True LCHARG = True -LELF = True +LELF = False LHFCALC = True LMIXTAU = True LORBIT = 11 +LDAU = False LREAL = False LVTOT = True LWAVE = False @@ -23,4 +24,4 @@ NELM = 200 NSW = 0 PREC = Accurate PRECFOCK = Fast -SIGMA = 0.05 +SIGMA = 0.2