diff --git a/benchmarks/QS/H2O-1024.inp b/benchmarks/QS/H2O-1024.inp index b730ded5e2..1554b7667a 100644 --- a/benchmarks/QS/H2O-1024.inp +++ b/benchmarks/QS/H2O-1024.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-128.inp b/benchmarks/QS/H2O-128.inp index 3252700591..78f672cdcb 100644 --- a/benchmarks/QS/H2O-128.inp +++ b/benchmarks/QS/H2O-128.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-128_nonortho.inp b/benchmarks/QS/H2O-128_nonortho.inp index de3ff253cf..e2c11aaed1 100644 --- a/benchmarks/QS/H2O-128_nonortho.inp +++ b/benchmarks/QS/H2O-128_nonortho.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-2048.inp b/benchmarks/QS/H2O-2048.inp index de34b0a90e..49e4ac0ce3 100644 --- a/benchmarks/QS/H2O-2048.inp +++ b/benchmarks/QS/H2O-2048.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-256.inp b/benchmarks/QS/H2O-256.inp index 20b90b75d7..ddd40e115e 100644 --- a/benchmarks/QS/H2O-256.inp +++ b/benchmarks/QS/H2O-256.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-32.inp b/benchmarks/QS/H2O-32.inp index 7b0df4abed..4be2a727b1 100644 --- a/benchmarks/QS/H2O-32.inp +++ b/benchmarks/QS/H2O-32.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-32_nonortho.inp b/benchmarks/QS/H2O-32_nonortho.inp index 52e5268001..6d1fe2a1e8 100644 --- a/benchmarks/QS/H2O-32_nonortho.inp +++ b/benchmarks/QS/H2O-32_nonortho.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-4096.inp b/benchmarks/QS/H2O-4096.inp index 8a77d3d9fb..cb71e7fb33 100644 --- a/benchmarks/QS/H2O-4096.inp +++ b/benchmarks/QS/H2O-4096.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-512.inp b/benchmarks/QS/H2O-512.inp index c7c971f507..b02937465b 100644 --- a/benchmarks/QS/H2O-512.inp +++ b/benchmarks/QS/H2O-512.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-64.inp b/benchmarks/QS/H2O-64.inp index a4ec25689e..f338c88e56 100644 --- a/benchmarks/QS/H2O-64.inp +++ b/benchmarks/QS/H2O-64.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-64_nonortho.inp b/benchmarks/QS/H2O-64_nonortho.inp index ed3a050a12..8a919236cf 100644 --- a/benchmarks/QS/H2O-64_nonortho.inp +++ b/benchmarks/QS/H2O-64_nonortho.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS diff --git a/benchmarks/QS/H2O-8192.inp b/benchmarks/QS/H2O-8192.inp index ae8c872e86..11d146941f 100644 --- a/benchmarks/QS/H2O-8192.inp +++ b/benchmarks/QS/H2O-8192.inp @@ -29,6 +29,7 @@ EXTRAPOLATION_ORDER 3 &END QS &SCF + IGNORE_CONVERGENCE_FAILURE SCF_GUESS ATOMIC &OT ON MINIMIZER DIIS