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more small format changes [Gerardo] 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1391 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ballabio 2004-10-19 14:47:55 +00:00
parent 0e4b8feb0d
commit 09f1a6b009
5 changed files with 10 additions and 10 deletions
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2
examples/example03/reference/al001.mm.out
View File

@ -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)

4
examples/example03/reference/al001.rx.out
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@ -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

4
examples/example03/reference/co.rx.out
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@ -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

4
examples/example13/reference/o2.relax.out
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@ -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

6
examples/prediff.awk
View File

@ -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");
}