improve test for large sigma handler

materialsproject · May 9, 2024 · b0a9e64 · b0a9e64
1 parent 39f437e
commit b0a9e64
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Showing 8 changed files with 13,686 additions and 11,760 deletions.
diff --git a/tests/files/large_sigma/INCAR b/tests/files/large_sigma/INCAR
@@ -1,26 +1,19 @@
-ALGO = All
-EDIFF = 1e-05
-EDIFFG = -0.02
-ENAUG = 1360
-ENCUT = 680
+ALGO = Fast
+EDIFF = 0.0001
+ENCUT = 520
 IBRION = 2
-ICHARG = 1
 ISIF = 3
-ISMEAR = 2
+ISMEAR = 0
 ISPIN = 2
-KSPACING = 0.22
-LAECHG = True
+KPAR = 1
 LASPH = True
-LCHARG = True
-LELF = True
-LMIXTAU = True
+LCHARG = False
 LORBIT = 11
 LREAL = Auto
-LVTOT = True
 LWAVE = False
-MAGMOM = 1*0.6
-METAGGA = R2scan
-NELM = 200
+MAGMOM = 2*0.6
+NCORE = 8
+NELM = 100
 NSW = 99
 PREC = Accurate
-SIGMA = 1.5
+SIGMA = 0.8
diff --git a/tests/files/large_sigma/OUTCAR b/tests/files/large_sigma/OUTCAR
diff --git a/tests/files/large_sigma/POSCAR b/tests/files/large_sigma/POSCAR
diff --git a/tests/files/large_sigma/POTCAR.gz b/tests/files/large_sigma/POTCAR.gz