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Decrease trust_radius and max_scf

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he-zilong 2026-04-24 14:24:12 +08:00 • committed by Matthias Krack
parent 5e3f86fde9
commit f8737fe1fe
5 changed files with 9 additions and 9 deletions
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4
tests/QS/regtest-gpw-4/TEST_FILES.toml
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@ -75,6 +75,6 @@
# gapw + npt
"H2O-gapw.inp" = [{matcher="E_total", tol=3e-14, ref=-17.138804316237351}]
# keep_volume for cell_opt
"quartz-kv.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.73364574256522}]
"quartz-kv-ks.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.73639782345678}]
"quartz-kv.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.72812359038488}]
"quartz-kv-ks.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.73031100095275}]
#EOF

4
tests/QS/regtest-gpw-4/quartz-kv-ks.inp
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@ -11,7 +11,7 @@
MAX_ITER 3
OPTIMIZER BFGS
&BFGS
TRUST_RADIUS 1.5E-1
TRUST_RADIUS 1.0E-1
&END BFGS
&END CELL_OPT
&PRINT
@ -36,7 +36,7 @@
&END POISSON
&SCF
EPS_SCF 1.E-5
MAX_SCF 10
MAX_SCF 6
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG

4
tests/QS/regtest-gpw-4/quartz-kv.inp
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@ -10,7 +10,7 @@
MAX_ITER 3
OPTIMIZER BFGS
&BFGS
TRUST_RADIUS 1.5E-1
TRUST_RADIUS 1.0E-1
&END BFGS
&END CELL_OPT
&PRINT
@ -35,7 +35,7 @@
&END POISSON
&SCF
EPS_SCF 1.E-5
MAX_SCF 10
MAX_SCF 6
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG

2
tests/QS/regtest-spgr/TEST_FILES.toml
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@ -5,5 +5,5 @@
# for details see cp2k/tools/do_regtest
"copper.inp" = [{matcher="M093", tol=0, ref=225}]
"quartz.inp" = [{matcher="M093", tol=0, ref=154}]
"quartz-kv-ksg.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.73642099239632}]
"quartz-kv-ksg.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.73033699961418}]
#EOF

4
tests/QS/regtest-spgr/quartz-kv-ksg.inp
View file

@ -14,7 +14,7 @@
MAX_ITER 3
OPTIMIZER BFGS
&BFGS
TRUST_RADIUS 1.5E-1
TRUST_RADIUS 1.0E-1
&END BFGS
&END CELL_OPT
&PRINT
@ -39,7 +39,7 @@
&END POISSON
&SCF
EPS_SCF 1.E-5
MAX_SCF 10
MAX_SCF 6
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG