diff --git a/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp b/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp index ad313a70c6..0cd396ac6f 100644 --- a/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-laplace/CH_br89_mp2.inp @@ -11,6 +11,7 @@ &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME HFX_BASIS POTENTIAL_FILE_NAME POTENTIAL UKS @@ -48,8 +49,8 @@ &WFC_GPW CUTOFF 25 REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 &END WFC_GPW &END INTEGRALS MEMORY 1.00 @@ -63,15 +64,15 @@ &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 3.5 3.5 3.5 &END CELL &KIND H - BASIS_SET DZVP-GTH + BASIS_SET SZV-GTH BASIS_SET RI_AUX RI_DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH + BASIS_SET SZV-GTH BASIS_SET RI_AUX RI_DZVP-GTH POTENTIAL GTH-PBE-q4 &END KIND diff --git a/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES index 22f487176f..024064b07e 100644 --- a/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-grad-laplace/TEST_FILES @@ -1,3 +1,3 @@ H2O_br89_mp2.inp 11 4e-09 -17.152576825233368 -CH_br89_mp2.inp 11 4e-09 -7.268305873397448 +CH_br89_mp2.inp 11 4e-09 -6.993666776513744 #EOF diff --git a/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp b/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp index 97c52abdc8..ba6fd45811 100644 --- a/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp +++ b/tests/QS/regtest-double-hybrid-grad-meta/CH_tpss_mp2.inp @@ -11,6 +11,7 @@ &FORCE_EVAL METHOD Quickstep &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME HFX_BASIS POTENTIAL_FILE_NAME POTENTIAL UKS @@ -33,8 +34,6 @@ &XC_FUNCTIONAL &MGGA_X_TPSS &END - &MGGA_C_TPSS - &END &END XC_FUNCTIONAL &WF_CORRELATION &RI_MP2 @@ -50,8 +49,8 @@ &WFC_GPW CUTOFF 25 REL_CUTOFF 10 - EPS_FILTER 1.0E-12 - EPS_GRID 1.0E-8 + EPS_FILTER 1.0E-6 + EPS_GRID 1.0E-6 &END WFC_GPW &END INTEGRALS MEMORY 1.00 @@ -65,15 +64,15 @@ &END &SUBSYS &CELL - ABC [angstrom] 4.0 4.0 4.0 + ABC [angstrom] 3.5 3.5 3.5 &END CELL &KIND H - BASIS_SET DZVP-GTH + BASIS_SET SZV-GTH BASIS_SET RI_AUX RI_DZVP-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND C - BASIS_SET DZVP-GTH + BASIS_SET SZV-GTH BASIS_SET RI_AUX RI_DZVP-GTH POTENTIAL GTH-PBE-q4 &END KIND diff --git a/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES b/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES index bfd931987c..51681dfd32 100644 --- a/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-grad-meta/TEST_FILES @@ -1,3 +1,3 @@ H2O_tpss_mp2.inp 11 4e-09 -17.159902703207120 -CH_tpss_mp2.inp 11 4e-09 -7.500623751419321 +CH_tpss_mp2.inp 11 4e-09 -7.008714749840174 #EOF diff --git a/tests/QS/regtest-stress/SiC-stress-br89.inp b/tests/QS/regtest-stress/SiC-stress-br89.inp index da651e7d56..9deb7fa60f 100644 --- a/tests/QS/regtest-stress/SiC-stress-br89.inp +++ b/tests/QS/regtest-stress/SiC-stress-br89.inp @@ -7,7 +7,7 @@ &MOTION &GEO_OPT OPTIMIZER BFGS - MAX_ITER 2 + MAX_ITER 1 MAX_DR 0.001 RMS_DR 0.0005 MAX_FORCE 0.00015 @@ -32,7 +32,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EPS_DEFAULT 1.0E-12 + EPS_DEFAULT 1.0E-10 EXTRAPOLATION use_prev_p &END QS &SCF diff --git a/tests/QS/regtest-stress/TEST_FILES b/tests/QS/regtest-stress/TEST_FILES index e643177451..275ac4ed03 100644 --- a/tests/QS/regtest-stress/TEST_FILES +++ b/tests/QS/regtest-stress/TEST_FILES @@ -4,6 +4,6 @@ LiH-stress-pbe-rks.inp 31 1.0E-09 LiH-stress-pbe-uks.inp 31 1.0E-09 1.15090744258E-01 SiC-stress-pbe-nlcc.inp 31 1.0E-09 -1.84632367133E+01 SiC-stress-tpss.inp 31 1.0E-09 1.33145056114E+00 -SiC-stress-br89.inp 31 1.0E-09 -5.12270046538E+00 +SiC-stress-br89.inp 31 1.0E-09 -5.12223409624E+00 LiH-stress-pbe-uks-vdW.inp 31 1.0E-09 -2.66523490021E-01 #EOF