update nitrogenAtomCharged ctest

dftfeDevelopers · Apr 22, 2024 · 9ce5c91 · 9ce5c91
1 parent cfb949b
commit 9ce5c91
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diff --git a/tests/dft/pseudopotential/real/nitrogenAtomCharged_01.mpirun=10.output b/tests/dft/pseudopotential/real/nitrogenAtomCharged_01.mpirun=10.output
@@ -34,4 +34,4 @@ SCF iterations converged to the specified tolerance after: 9 iterations.
 
 Energy computations (Hartree) 
 -------------------
- Total energy: -9.19459896
+ Total energy: -9.13993441
diff --git a/tests/dft/pseudopotential/real/nitrogenAtomCharged_01.prm.in b/tests/dft/pseudopotential/real/nitrogenAtomCharged_01.prm.in
@@ -9,8 +9,8 @@ subsection Geometry
 end
 
 subsection Boundary conditions
- set SMEARED NUCLEAR CHARGES=false
- set FLOATING NUCLEAR CHARGES=false
+ set SMEARED NUCLEAR CHARGES=true
+ set FLOATING NUCLEAR CHARGES=true
  set PERIODIC1 = false
  set PERIODIC2 = false
  set PERIODIC3 = false