diff --git a/benchmarks/QS_single_node/RI-MP2_ammonia.inp b/benchmarks/QS_single_node/RI-MP2_ammonia.inp index 1bb0858a6d..e7e9b1dc29 100644 --- a/benchmarks/QS_single_node/RI-MP2_ammonia.inp +++ b/benchmarks/QS_single_node/RI-MP2_ammonia.inp @@ -20,10 +20,10 @@ &END RI_MP2 &INTEGRALS &WFC_GPW - CUTOFF 150 - REL_CUTOFF 35 - EPS_FILTER 1.0E-9 - EPS_GRID 1.0E-8 + CUTOFF 40 + REL_CUTOFF 10 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-5 &END &END INTEGRALS MEMORY 3000 @@ -34,10 +34,10 @@ &SUBSYS &CELL ABC [angstrom] 5.048 5.048 5.048 - MULTIPLE_UNIT_CELL 1 1 2 + MULTIPLE_UNIT_CELL 1 2 2 &END CELL &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 2 + MULTIPLE_UNIT_CELL 1 2 2 &END TOPOLOGY &COORD N 0.988906 0.988906 0.988906