Ignore SCF convergence for the new ECP test inputs

cp2k · Dec 11, 2023 · b7f057d · b7f057d
1 parent 5725017
commit b7f057d
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Showing 3 changed files with 10 additions and 18 deletions.
diff --git a/tests/QS/regtest-ecp/ICl_lanl2dz_gpw.inp b/tests/QS/regtest-ecp/ICl_lanl2dz_gpw.inp
@@ -2,32 +2,29 @@
   PROJECT ICl_lanl2dz_gpw
   RUN_TYPE ENERGY
 &END GLOBAL
+
 &FORCE_EVAL
   &DFT
     BASIS_SET_FILE_NAME ./ECP_BASIS_POT
     POTENTIAL_FILE_NAME ./ECP_BASIS_POT
-
     &QS
       METHOD GPW
       EPS_DEFAULT 1.0E-12
     &END QS
-
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 5
+      SCF_GUESS ATOMIC
     &END
-
     &MGRID
       CUTOFF 400
       REL_CUTOFF 40
       NGRIDS 5
     &END
-
     &POISSON
       PERIODIC NONE
       PSOLVER WAVELET
     &END
-
     &XC
       &XC_FUNCTIONAL LDA
       &END XC_FUNCTIONAL

diff --git a/tests/QS/regtest-ecp/Rn_stuttgart_gapw.inp b/tests/QS/regtest-ecp/Rn_stuttgart_gapw.inp
@@ -2,27 +2,25 @@
   PROJECT Rn_stuttgart_gapw
   RUN_TYPE ENERGY
 &END GLOBAL
+
 &FORCE_EVAL
   &DFT
     BASIS_SET_FILE_NAME ./ECP_BASIS_POT
     POTENTIAL_FILE_NAME ./ECP_BASIS_POT
-
     &QS
       METHOD GAPW
       EPS_DEFAULT 1.0E-12
     &END QS
-
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 5
+      SCF_GUESS ATOMIC
     &END
-
     &MGRID
       CUTOFF 400
       REL_CUTOFF 40
       NGRIDS 5
     &END
-
     &XC
       &XC_FUNCTIONAL LDA
       &END XC_FUNCTIONAL

diff --git a/tests/QS/regtest-ecp/SbH3_def2_gapw.inp b/tests/QS/regtest-ecp/SbH3_def2_gapw.inp
@@ -2,32 +2,29 @@
   PROJECT SbH3_def2_gapw
   RUN_TYPE ENERGY
 &END GLOBAL
+
 &FORCE_EVAL
   &DFT
     BASIS_SET_FILE_NAME ./ECP_BASIS_POT
     POTENTIAL_FILE_NAME ./ECP_BASIS_POT
-
     &QS
       METHOD GAPW
       EPS_DEFAULT 1.0E-12
     &END QS
-
     &SCF
-      SCF_GUESS ATOMIC
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 5
+      SCF_GUESS ATOMIC
     &END
-
     &MGRID
       CUTOFF 400
       REL_CUTOFF 40
       NGRIDS 5
     &END
-
     &POISSON
       PERIODIC NONE
       PSOLVER WAVELET
     &END
-
     &XC
       &XC_FUNCTIONAL LDA
       &END XC_FUNCTIONAL
@@ -39,7 +36,7 @@
       PERIODIC NONE
     &END CELL
     &COORD
-      Sb        0.0000000000       -0.2357770000       -0.6270200000 
+      Sb        0.0000000000       -0.2357770000       -0.6270200000
       H         0.0000000000        1.1518460000        0.3391280000
       H        -1.2017170000       -0.9295890000        0.3391280000
       H         0.2017170000       -0.9295890000        0.3391280000