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Ignore SCF convergence failure for H2O benchmark

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The old H2O benchmark files do not use an OUTER_SCF with OT which causes
that the first SCF iteration, e.g. already for H2O-32.inp, does not converge.
This convergence failure, however, causes now an program abort. The keyword
IGNORE_CONVERGENCE_FAILURE is added in order to recover the old behavior
and to keep the obtained timings comparable.
This commit is contained in:
Matthias Krack 2023-12-14 18:30:44 +01:00
parent 459954f9c7
commit c75b5083bd
12 changed files with 12 additions and 0 deletions
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1
benchmarks/QS/H2O-1024.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-128.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-128_nonortho.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-2048.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-256.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-32.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-32_nonortho.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-4096.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-512.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-64.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-64_nonortho.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS

1
benchmarks/QS/H2O-8192.inp
View file

@ -29,6 +29,7 @@
EXTRAPOLATION_ORDER 3
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS