diff --git a/examples/example03/reference/al001.mm.out b/examples/example03/reference/al001.mm.out index b27a05c25..d26d9e490 100644 --- a/examples/example03/reference/al001.mm.out +++ b/examples/example03/reference/al001.mm.out @@ -2841,7 +2841,7 @@ Al 0.500000000 0.500000000 2.062912590 End of damped dynamics calculation - Efinal = -29.22328792 + Final energy = -29.22328792 CELL_PARAMETERS (alat) diff --git a/examples/example03/reference/al001.rx.out b/examples/example03/reference/al001.rx.out index 49a4007e2..d10500a97 100644 --- a/examples/example03/reference/al001.rx.out +++ b/examples/example03/reference/al001.rx.out @@ -219,7 +219,7 @@ Total force = 0.014860 Total SCF correction = 0.000535 - BFGS Geometry Calculation + BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 @@ -1593,7 +1593,7 @@ Al 0.500000000 0.500000000 2.063774224 bfgs converged in 11 scf cycles and 9 bfgs steps - End of BFGS geometry calculation + End of BFGS Geometry Optimization Final energy = -29.2232837033 ryd diff --git a/examples/example03/reference/co.rx.out b/examples/example03/reference/co.rx.out index e32cba702..1bfeeaf82 100644 --- a/examples/example03/reference/co.rx.out +++ b/examples/example03/reference/co.rx.out @@ -230,7 +230,7 @@ Total force = 0.215654 Total SCF correction = 0.000009 - BFGS Geometry Calculation + BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 @@ -869,7 +869,7 @@ O 0.000000000 0.000000000 0.000000000 bfgs converged in 6 scf cycles and 4 bfgs steps - End of BFGS geometry calculation + End of BFGS Geometry Optimization Final energy = -43.1096475024 ryd diff --git a/examples/example13/reference/o2.relax.out b/examples/example13/reference/o2.relax.out index 464925ae4..e3770288e 100644 --- a/examples/example13/reference/o2.relax.out +++ b/examples/example13/reference/o2.relax.out @@ -400,7 +400,7 @@ Total force = 0.419923 Total SCF correction = 0.003138 - BFGS Geometry Calculation + BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 @@ -2394,7 +2394,7 @@ O2 0.188523053 0.188523065 0.188523065 bfgs converged in 8 scf cycles and 5 bfgs steps - End of BFGS geometry calculation + End of BFGS Geometry Optimization Final energy = -63.4794002903 ryd diff --git a/examples/prediff.awk b/examples/prediff.awk index 918e4182b..93fce3fd2 100644 --- a/examples/prediff.awk +++ b/examples/prediff.awk @@ -108,10 +108,10 @@ function check_line() print_key("ITERATION"); print "@CHECKPOINT@"; } - else if (match($0, "BFGS Geometry Calculation")) + else if (match($0, "BFGS Geometry Optimization")) { print_key("ITERATION"); - while (getline && ! match($0, "End of BFGS geometry calculation")) + while (getline && ! match($0, "End of BFGS Geometry Optimization")) print_key("ITERATION"); print_key("ITERATION"); print "@CHECKPOINT@"; @@ -212,7 +212,7 @@ function check_line() print_key("POSITIONS"); print; } - else if (match($0, "Efinal =")) + else if (match($0, "Final Energy =")) { print_key("EFINAL"); }