diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index cf467da154..7f50e35554 100644 --- a/tests/QS/regtest-almo-2/TEST_FILES +++ b/tests/QS/regtest-almo-2/TEST_FILES @@ -3,7 +3,7 @@ almo-no-deloc.inp 11 9e-12 -1 s-almo-no-deloc.inp 11 2e-5 -376.101195076451177 s-almo-no-deloc-odd-ne.inp 11 2e-5 -115.255611348790495 FH-chain.inp 11 3e-10 -98.108319997143496 -ion-pair.inp 11 5e-08 -115.006279639496825 +ion-pair.inp 11 2e-13 -115.006279639496825 LiF.inp 11 4e-12 -127.539319485641016 zero-electron-frag.inp 11 1e-08 -98.728605260047331 matrix-iterate.inp 11 1e-09 -127.379124535900814 diff --git a/tests/QS/regtest-almo-2/ion-pair.inp b/tests/QS/regtest-almo-2/ion-pair.inp index 1e5aca5676..6f511671b0 100644 --- a/tests/QS/regtest-almo-2/ion-pair.inp +++ b/tests/QS/regtest-almo-2/ion-pair.inp @@ -1,4 +1,5 @@ &GLOBAL + PREFERRED_DIAG_LIBRARY SCALAPACK PRINT_LEVEL LOW PROJECT ion-pair RUN_TYPE ENERGY @@ -48,7 +49,6 @@ &END QS &SCF EPS_SCF 5.0E-3 - IGNORE_CONVERGENCE_FAILURE MAX_SCF 20 SCF_GUESS ATOMIC &OT