mirror of https://gitlab.com/QEF/q-e.git
more small format changes [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1391 c92efa57-630b-4861-b058-cf58834340f0
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@ -2841,7 +2841,7 @@ Al 0.500000000 0.500000000 2.062912590
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End of damped dynamics calculation
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End of damped dynamics calculation
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Efinal = -29.22328792
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Final energy = -29.22328792
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CELL_PARAMETERS (alat)
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CELL_PARAMETERS (alat)
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@ -219,7 +219,7 @@
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Total force = 0.014860 Total SCF correction = 0.000535
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Total force = 0.014860 Total SCF correction = 0.000535
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BFGS Geometry Calculation
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of scf cycles = 1
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number of bfgs steps = 0
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number of bfgs steps = 0
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@ -1593,7 +1593,7 @@ Al 0.500000000 0.500000000 2.063774224
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bfgs converged in 11 scf cycles and 9 bfgs steps
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bfgs converged in 11 scf cycles and 9 bfgs steps
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End of BFGS geometry calculation
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End of BFGS Geometry Optimization
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Final energy = -29.2232837033 ryd
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Final energy = -29.2232837033 ryd
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@ -230,7 +230,7 @@
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Total force = 0.215654 Total SCF correction = 0.000009
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Total force = 0.215654 Total SCF correction = 0.000009
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BFGS Geometry Calculation
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of scf cycles = 1
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number of bfgs steps = 0
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number of bfgs steps = 0
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@ -869,7 +869,7 @@ O 0.000000000 0.000000000 0.000000000
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bfgs converged in 6 scf cycles and 4 bfgs steps
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bfgs converged in 6 scf cycles and 4 bfgs steps
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End of BFGS geometry calculation
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End of BFGS Geometry Optimization
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Final energy = -43.1096475024 ryd
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Final energy = -43.1096475024 ryd
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@ -400,7 +400,7 @@
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Total force = 0.419923 Total SCF correction = 0.003138
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Total force = 0.419923 Total SCF correction = 0.003138
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BFGS Geometry Calculation
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of scf cycles = 1
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number of bfgs steps = 0
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number of bfgs steps = 0
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@ -2394,7 +2394,7 @@ O2 0.188523053 0.188523065 0.188523065
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bfgs converged in 8 scf cycles and 5 bfgs steps
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bfgs converged in 8 scf cycles and 5 bfgs steps
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End of BFGS geometry calculation
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End of BFGS Geometry Optimization
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Final energy = -63.4794002903 ryd
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Final energy = -63.4794002903 ryd
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@ -108,10 +108,10 @@ function check_line()
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print_key("ITERATION");
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print_key("ITERATION");
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print "@CHECKPOINT@";
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print "@CHECKPOINT@";
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}
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}
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else if (match($0, "BFGS Geometry Calculation"))
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else if (match($0, "BFGS Geometry Optimization"))
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{
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{
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print_key("ITERATION");
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print_key("ITERATION");
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while (getline && ! match($0, "End of BFGS geometry calculation"))
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while (getline && ! match($0, "End of BFGS Geometry Optimization"))
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print_key("ITERATION");
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print_key("ITERATION");
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print_key("ITERATION");
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print_key("ITERATION");
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print "@CHECKPOINT@";
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print "@CHECKPOINT@";
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@ -212,7 +212,7 @@ function check_line()
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print_key("POSITIONS");
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print_key("POSITIONS");
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print;
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print;
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}
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}
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else if (match($0, "Efinal ="))
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else if (match($0, "Final Energy ="))
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{
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{
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print_key("EFINAL");
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print_key("EFINAL");
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}
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}
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