diff --git a/tests/QMMM/QS/sample_xyz/5H2O_adaptive.xyz b/tests/QMMM/QS/sample_xyz/5H2O_adaptive.xyz
index 7b72696a44..540d5dd2db 100644
--- a/tests/QMMM/QS/sample_xyz/5H2O_adaptive.xyz
+++ b/tests/QMMM/QS/sample_xyz/5H2O_adaptive.xyz
@@ -1,204 +1,204 @@
-15
-1st 3 intermolecular distances r = 2.0 <= r_inner = 2.5, last 2 far away. Should be core_list: 3, core: 3, extended: 3, buffer: 0
-O 5.000 1 2
-H 5.000 1 2.947
-H 5.000 1.896 1.683
-O 7.000 1 2
-H 7.000 1 2.947
-H 7.000 1.896 1.683
-O 9.000 1 2
-H 9.000 1 2.947
-H 9.000 1.896 1.683
-O 13.000 1 2
-H 13.000 1 2.947
-H 13.000 1.896 1.683
-O 15.000 1 2
-H 15.000 1 2.947
-H 15.000 1.896 1.683
-15
-all intermolecular distances r = 2.0 <= r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
-O 5.000 1 2
-H 5.000 1 2.947
-H 5.000 1.896 1.683
-O 7.000 1 2
-H 7.000 1 2.947
-H 7.000 1.896 1.683
-O 9.000 1 2
-H 9.000 1 2.947
-H 9.000 1.896 1.683
-O 11.000 1 2
-H 11.000 1 2.947
-H 11.000 1.896 1.683
-O 13.000 1 2
-H 13.000 1 2.947
-H 13.000 1.896 1.683
-15
-move molecule #4 to r_inner = 2.5 < r = 3.0 <= r_outer = 3.5.  Should be core_list: 3, core: 3, extended: 3, buffer: 3
-O 5.100 1 2
-H 5.100 1 2.947
-H 5.100 1.896 1.683
-O 7.100 1 2
-H 7.100 1 2.947
-H 7.100 1.896 1.683
-O 9.100 1 2
-H 9.100 1 2.947
-H 9.100 1.896 1.683
-O 12.100 1 2
-H 12.100 1 2.947
-H 12.100 1.896 1.683
-O 14.100 1 2
-H 14.100 1 2.947
-H 14.100 1.896 1.683
-15
-move 1 atom in molecule #4 to r = 3.55 > r_outer = 3.5, rest are at r = 3.45 <= r_outer.  Should be core_list: 3, core: 3, extended: 3, buffer: 3
-O 5.100 1 2
-H 5.100 1 2.947
-H 5.100 1.896 1.683
-O 7.100 1 2
-H 7.100 1 2.947
-H 7.100 1.896 1.683
-O 9.100 1 2
-H 9.100 1 2.947
-H 9.100 1.896 1.683
-O 12.650 1 2
-H 12.550 1 2.947
-H 12.550 1.896 1.683
-O 14.650 1 2
-H 14.650 1 2.947
-H 14.650 1.896 1.683
-15
-move rest of molecule #4 to r = 4.1 > r_outer = 3.5.  Should be core_list: 3, core: 3, extended: 3, buffer: 0
-O 5.100 1 2
-H 5.100 1 2.947
-H 5.100 1.896 1.683
-O 7.100 1 2
-H 7.100 1 2.947
-H 7.100 1.896 1.683
-O 9.100 1 2
-H 9.100 1 2.947
-H 9.100 1.896 1.683
-O 13.200 1 2
-H 13.200 1 2.947
-H 13.200 1.896 1.683
-O 15.200 1 2
-H 15.200 1 2.947
-H 15.200 1.896 1.683
-15
-move one atom of molecule #4 to r_inner = 2.5 < r = 3.45 < r_outer = 3.5, rest at r = 3.55 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
-O 5.100 1 2
-H 5.100 1 2.947
-H 5.100 1.896 1.683
-O 7.100 1 2
-H 7.100 1 2.947
-H 7.100 1.896 1.683
-O 9.100 1 2
-H 9.100 1 2.947
-H 9.100 1.896 1.683
-O 12.550 1 2
-H 12.650 1 2.947
-H 12.650 1.896 1.683
-O 14.650 1 2
-H 14.650 1 2.947
-H 14.650 1.896 1.683
-15
-move rest of molecule #4 to r_inner = 2.5 < r = 3.1 < r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
-O 5.100 1 2
-H 5.100 1 2.947
-H 5.100 1.896 1.683
-O 7.100 1 2
-H 7.100 1 2.947
-H 7.100 1.896 1.683
-O 9.100 1 2
-H 9.100 1 2.947
-H 9.100 1.896 1.683
-O 12.200 1 2
-H 12.200 1 2.947
-H 12.200 1.896 1.683
-O 14.200 1 2
-H 14.200 1 2.947
-H 14.200 1.896 1.683
-15
-move one atom of molecule #4 to r = 2.45 < r_inner = 2.5, rest at r_inner = 2.5 < r = 2.55 <= r_outer = 3.5.  Should be core_list: 3, core: 3, extended: 3, buffer: 3
-O 5.100 1 2
-H 5.100 1 2.947
-H 5.100 1.896 1.683
-O 7.100 1 2
-H 7.100 1 2.947
-H 7.100 1.896 1.683
-O 9.100 1 2
-H 9.100 1 2.947
-H 9.100 1.896 1.683
-O 11.550 1 2
-H 11.650 1 2.947
-H 11.650 1.896 1.683
-O 13.650 1 2
-H 13.650 1 2.947
-H 13.650 1.896 1.683
-15
-move rest of molecule #4 to r = 2.1 < r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
-O 5.100 1 2
-H 5.100 1 2.947
-H 5.100 1.896 1.683
-O 7.100 1 2
-H 7.100 1 2.947
-H 7.100 1.896 1.683
-O 9.100 1 2
-H 9.100 1 2.947
-H 9.100 1.896 1.683
-O 11.200 1 2
-H 11.200 1 2.947
-H 11.200 1.896 1.683
-O 13.200 1 2
-H 13.200 1 2.947
-H 13.200 1.896 1.683
-15
-move rest of molecule #4 back out. Should be core_list: 3, core: 3, extended: 3, buffer: 0
-O 5.000 1 2
-H 5.000 1 2.947
-H 5.000 1.896 1.683
-O 7.000 1 2
-H 7.000 1 2.947
-H 7.000 1.896 1.683
-O 9.000 1 2
-H 9.000 1 2.947
-H 9.000 1.896 1.683
-O 13.000 1 2
-H 13.000 1 2.947
-H 13.000 1.896 1.683
-O 15.000 1 2
-H 15.000 1 2.947
-H 15.000 1.896 1.683
-15
-same as prev config.  Should be core_list: 3, core: 3, extended: 3, buffer: 0
-O 5.000 1 2
-H 5.000 1 2.947
-H 5.000 1.896 1.683
-O 7.000 1 2
-H 7.000 1 2.947
-H 7.000 1.896 1.683
-O 9.000 1 2
-H 9.000 1 2.947
-H 9.000 1.896 1.683
-O 13.000 1 2
-H 13.000 1 2.947
-H 13.000 1.896 1.683
-O 15.000 1 2
-H 15.000 1 2.947
-H 15.000 1.896 1.683
-15
-last molecule diffuses across pbc, joins QM core.  Should be core_list: 3, core: 6, extended: 3, buffer: 0
-O 5.000 1 2
-H 5.000 1 2.947
-H 5.000 1.896 1.683
-O 7.000 1 2
-H 7.000 1 2.947
-H 7.000 1.896 1.683
-O 9.000 1 2
-H 9.000 1 2.947
-H 9.000 1.896 1.683
-O 13.000 1 2
-H 13.000 1 2.947
-H 13.000 1.896 1.683
-O 23.000 1 2
-H 23.000 1 2.947
-H 23.000 1.896 1.683
+15
+1st 3 intermolecular distances r = 2.0 <= r_inner = 2.5, last 2 far away. Should be core_list: 3, core: 3, extended: 3, buffer: 0
+O 5.000 1 2
+H 5.000 1 2.947
+H 5.000 1.896 1.683
+O 7.000 1 2
+H 7.000 1 2.947
+H 7.000 1.896 1.683
+O 9.000 1 2
+H 9.000 1 2.947
+H 9.000 1.896 1.683
+O 13.000 1 2
+H 13.000 1 2.947
+H 13.000 1.896 1.683
+O 15.000 1 2
+H 15.000 1 2.947
+H 15.000 1.896 1.683
+15
+all intermolecular distances r = 2.0 <= r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
+O 5.000 1 2
+H 5.000 1 2.947
+H 5.000 1.896 1.683
+O 7.000 1 2
+H 7.000 1 2.947
+H 7.000 1.896 1.683
+O 9.000 1 2
+H 9.000 1 2.947
+H 9.000 1.896 1.683
+O 11.000 1 2
+H 11.000 1 2.947
+H 11.000 1.896 1.683
+O 13.000 1 2
+H 13.000 1 2.947
+H 13.000 1.896 1.683
+15
+move molecule #4 to r_inner = 2.5 < r = 3.0 <= r_outer = 3.5.  Should be core_list: 3, core: 3, extended: 3, buffer: 3
+O 5.100 1 2
+H 5.100 1 2.947
+H 5.100 1.896 1.683
+O 7.100 1 2
+H 7.100 1 2.947
+H 7.100 1.896 1.683
+O 9.100 1 2
+H 9.100 1 2.947
+H 9.100 1.896 1.683
+O 12.100 1 2
+H 12.100 1 2.947
+H 12.100 1.896 1.683
+O 14.100 1 2
+H 14.100 1 2.947
+H 14.100 1.896 1.683
+15
+move 1 atom in molecule #4 to r = 3.55 > r_outer = 3.5, rest are at r = 3.45 <= r_outer.  Should be core_list: 3, core: 3, extended: 3, buffer: 3
+O 5.100 1 2
+H 5.100 1 2.947
+H 5.100 1.896 1.683
+O 7.100 1 2
+H 7.100 1 2.947
+H 7.100 1.896 1.683
+O 9.100 1 2
+H 9.100 1 2.947
+H 9.100 1.896 1.683
+O 12.650 1 2
+H 12.550 1 2.947
+H 12.550 1.896 1.683
+O 14.650 1 2
+H 14.650 1 2.947
+H 14.650 1.896 1.683
+15
+move rest of molecule #4 to r = 4.1 > r_outer = 3.5.  Should be core_list: 3, core: 3, extended: 3, buffer: 0
+O 5.100 1 2
+H 5.100 1 2.947
+H 5.100 1.896 1.683
+O 7.100 1 2
+H 7.100 1 2.947
+H 7.100 1.896 1.683
+O 9.100 1 2
+H 9.100 1 2.947
+H 9.100 1.896 1.683
+O 13.200 1 2
+H 13.200 1 2.947
+H 13.200 1.896 1.683
+O 15.200 1 2
+H 15.200 1 2.947
+H 15.200 1.896 1.683
+15
+move one atom of molecule #4 to r_inner = 2.5 < r = 3.45 < r_outer = 3.5, rest at r = 3.55 <= r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
+O 5.100 1 2
+H 5.100 1 2.947
+H 5.100 1.896 1.683
+O 7.100 1 2
+H 7.100 1 2.947
+H 7.100 1.896 1.683
+O 9.100 1 2
+H 9.100 1 2.947
+H 9.100 1.896 1.683
+O 12.550 1 2
+H 12.650 1 2.947
+H 12.650 1.896 1.683
+O 14.650 1 2
+H 14.650 1 2.947
+H 14.650 1.896 1.683
+15
+move rest of molecule #4 to r_inner = 2.5 < r = 3.1 < r_outer = 3.5. Should be core_list: 3, core: 3, extended: 3, buffer: 0
+O 5.100 1 2
+H 5.100 1 2.947
+H 5.100 1.896 1.683
+O 7.100 1 2
+H 7.100 1 2.947
+H 7.100 1.896 1.683
+O 9.100 1 2
+H 9.100 1 2.947
+H 9.100 1.896 1.683
+O 12.200 1 2
+H 12.200 1 2.947
+H 12.200 1.896 1.683
+O 14.200 1 2
+H 14.200 1 2.947
+H 14.200 1.896 1.683
+15
+move one atom of molecule #4 to r = 2.45 < r_inner = 2.5, rest at r_inner = 2.5 < r = 2.55 <= r_outer = 3.5.  Should be core_list: 3, core: 3, extended: 3, buffer: 3
+O 5.100 1 2
+H 5.100 1 2.947
+H 5.100 1.896 1.683
+O 7.100 1 2
+H 7.100 1 2.947
+H 7.100 1.896 1.683
+O 9.100 1 2
+H 9.100 1 2.947
+H 9.100 1.896 1.683
+O 11.550 1 2
+H 11.650 1 2.947
+H 11.650 1.896 1.683
+O 13.650 1 2
+H 13.650 1 2.947
+H 13.650 1.896 1.683
+15
+move rest of molecule #4 to r = 2.1 < r_inner = 2.5. Should be core_list: 3, core: 3, extended: 3, buffer: 3
+O 5.100 1 2
+H 5.100 1 2.947
+H 5.100 1.896 1.683
+O 7.100 1 2
+H 7.100 1 2.947
+H 7.100 1.896 1.683
+O 9.100 1 2
+H 9.100 1 2.947
+H 9.100 1.896 1.683
+O 11.200 1 2
+H 11.200 1 2.947
+H 11.200 1.896 1.683
+O 13.200 1 2
+H 13.200 1 2.947
+H 13.200 1.896 1.683
+15
+move rest of molecule #4 back out. Should be core_list: 3, core: 3, extended: 3, buffer: 0
+O 5.000 1 2
+H 5.000 1 2.947
+H 5.000 1.896 1.683
+O 7.000 1 2
+H 7.000 1 2.947
+H 7.000 1.896 1.683
+O 9.000 1 2
+H 9.000 1 2.947
+H 9.000 1.896 1.683
+O 13.000 1 2
+H 13.000 1 2.947
+H 13.000 1.896 1.683
+O 15.000 1 2
+H 15.000 1 2.947
+H 15.000 1.896 1.683
+15
+same as prev config.  Should be core_list: 3, core: 3, extended: 3, buffer: 0
+O 5.000 1 2
+H 5.000 1 2.947
+H 5.000 1.896 1.683
+O 7.000 1 2
+H 7.000 1 2.947
+H 7.000 1.896 1.683
+O 9.000 1 2
+H 9.000 1 2.947
+H 9.000 1.896 1.683
+O 13.000 1 2
+H 13.000 1 2.947
+H 13.000 1.896 1.683
+O 15.000 1 2
+H 15.000 1 2.947
+H 15.000 1.896 1.683
+15
+last molecule diffuses across pbc, joins QM core.  Should be core_list: 3, core: 6, extended: 3, buffer: 0
+O 5.000 1 2
+H 5.000 1 2.947
+H 5.000 1.896 1.683
+O 7.000 1 2
+H 7.000 1 2.947
+H 7.000 1.896 1.683
+O 9.000 1 2
+H 9.000 1 2.947
+H 9.000 1.896 1.683
+O 13.000 1 2
+H 13.000 1 2.947
+H 13.000 1.896 1.683
+O 23.000 1 2
+H 23.000 1 2.947
+H 23.000 1.896 1.683
diff --git a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp
index 6260108bc0..5f80a57f20 100644
--- a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp
+++ b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp
@@ -1,182 +1,182 @@
-@SET NREP 2
-@SET GMAXVAL 40
-&FORCE_EVAL
-  METHOD QS
-  &DFT
-    &QS
-      LS_SCF
-      METHOD DFTB
-      &DFTB
-        SELF_CONSISTENT    T
-        DO_EWALD           T
-        DISPERSION         F
-        &PARAMETER
-          PARAM_FILE_PATH  ../../DFTB/scc
-          PARAM_FILE_NAME  scc_parameter
-          UFF_FORCE_FIELD  ../../DFTB/uff_table
-        &END PARAMETER
-      &END DFTB
-      &DISTRIBUTION
-        BASIC_OPTIMIZATION .FALSE.
-        BASIC_SPATIAL_OPTIMIZATION .TRUE.
-      &END
-    &END QS
-    &PRINT
-      &MULLIKEN OFF
-      &END
-    &END
-    &LS_SCF
-      MAX_SCF    20
-      EPS_FILTER 1.0E-7
-      EPS_SCF    1.0E-6
-      MU        -0.20
-      MIXING_FRACTION 0.45
-      S_PRECONDITIONER MOLECULAR
-      PURIFICATION_METHOD TC2
-      NON_MONOTONIC T
-      MATRIX_CLUSTER_TYPE ATOMIC
-      REPORT_ALL_SPARSITIES OFF
-      PERFORM_MU_SCAN OFF
-    &END
-    &SCF
-      MAX_SCF    30
-      EPS_SCF    1.0E-7
-      &PRINT
-        &RESTART OFF
-        &END
-      &END
-    &END
-    &POISSON
-      &EWALD
-       EWALD_TYPE SPME
-       GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
-       O_SPLINE 5
-      &END EWALD
-    &END POISSON
-  &END DFT
-  &SUBSYS
-    &PRINT
-      &MOLECULES OFF
-      &END
-      &ATOMIC_COORDINATES OFF
-      &END
-    &END
-    &TOPOLOGY
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END
-    &CELL
-      ABC 9.8528 9.8528 9.8528
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END CELL
-    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
-    &COORD
-   O       2.280398       9.146539       5.088696 H2O
-   H       1.762019       9.820429       5.528454 H2O
-   H       3.095987       9.107088       5.588186 H2O
-   O       1.251703       2.406261       7.769908 H2O
-   H       0.554129       2.982634       8.082024 H2O
-   H       1.771257       2.954779       7.182181 H2O
-!  O       1.596302       6.920128       0.656695 H2O
-!  H       2.112148       6.126321       0.798136 H2O
-!  H       1.776389       7.463264       1.424030 H2O
-!  O       2.957518       3.771868       1.877387 H2O
-!  H       3.754249       3.824017       1.349436 H2O
-!  H       3.010580       4.524142       2.466878 H2O
-!  O       0.228972       5.884026       6.532308 H2O
-!  H       0.939475       5.243834       6.571945 H2O
-!  H       0.515723       6.520548       5.877445 H2O
-!  O       9.023431       6.119654       0.092451 H2O
-!  H       9.852960       6.490366       0.393593 H2O
-!  H       8.556008       6.860063      -0.294256 H2O
-!  O       7.256289       8.493641       5.772041 H2O
-!  H       7.886607       7.941321       6.234506 H2O
-!  H       7.793855       9.141028       5.315813 H2O
-!  O       5.090422       9.467016       0.743177 H2O
-!  H       4.467366       9.971162       0.219851 H2O
-!  H       5.758685      10.102795       0.998994 H2O
-!  O       6.330888       7.363471       3.747750 H2O
-!  H       6.652693       7.917443       3.036562 H2O
-!  H       6.711966       7.743594       4.539279 H2O
-!  O       7.763819       8.349367       9.279457 H2O
-!  H       7.751955       8.745180      10.150905 H2O
-!  H       7.829208       9.092212       8.679343 H2O
-!  O       8.280798       3.837153       5.799282 H2O
-!  H       8.312540       3.218330       6.528858 H2O
-!  H       8.508855       4.680699       6.189990 H2O
-!  O       8.878250       2.025797       1.664102 H2O
-!  H       9.742249       1.704975       1.922581 H2O
-!  H       8.799060       2.876412       2.095861 H2O
-!  O       9.160372       0.285100       6.871004 H2O
-!  H       9.505360       1.161677       6.701213 H2O
-!  H       9.920117      -0.219794       7.161006 H2O
-!  O       4.962043       4.134437       0.173376 H2O
-!  H       4.749903       4.186003      -0.758595 H2O
-!  H       5.248010       5.018415       0.403676 H2O
-!  O       2.802896       8.690383       2.435952 H2O
-!  H       3.576065       9.078451       2.026264 H2O
-!  H       2.720238       9.146974       3.273164 H2O
-!  O       9.123223       3.549232       8.876721 H2O
-!  H       9.085561       4.493058       9.031660 H2O
-!  H       9.215391       3.166305       9.749133 H2O
-!  O       1.453702       1.402538       2.358278 H2O
-!  H       1.999705       2.060411       1.927796 H2O
-!  H       1.824184       0.564565       2.081195 H2O
-!  O       6.536550       1.146790       7.609732 H2O
-!  H       7.430334       0.849764       7.438978 H2O
-!  H       6.576029       1.537017       8.482885 H2O
-!  O       2.766709       0.881503       9.544263 H2O
-!  H       2.415851       1.576460       8.987338 H2O
-!  H       2.276957       0.099537       9.289499 H2O
-!  O       0.856426       2.075964       5.010625 H2O
-!  H       1.160987       1.818023       4.140602 H2O
-!  H       0.350256       2.874437       4.860741 H2O
-!  O       6.386036       1.918950       0.242690 H2O
-!  H       5.768804       2.638450       0.375264 H2O
-!  H       7.221823       2.257514       0.563730 H2O
-!  O       2.733023       4.452756       5.850203 H2O
-!  H       3.260797       5.243390       5.962382 H2O
-!  H       3.347848       3.732214       5.988196 H2O
-!  O       4.600039       9.254314       6.575944 H2O
-!  H       5.328688       9.073059       5.982269 H2O
-!  H       5.007063       9.672150       7.334875 H2O
-!  O       3.665373       6.210561       3.158420 H2O
-!  H       4.566850       6.413356       3.408312 H2O
-!  H       3.273115       7.061666       2.963521 H2O
-!  O       3.371648       6.925594       7.476036 H2O
-!  H       3.878372       7.435003       6.843607 H2O
-!  H       3.884673       6.966316       8.283117 H2O
-!  O       5.287920       3.270653       6.155080 H2O
-!  H       5.918240       3.116802       5.451335 H2O
-!  H       5.355924       2.495093       6.711958 H2O
-!  O       5.225237       6.959594       9.582991 H2O
-!  H       5.071858       7.687254      10.185667 H2O
-!  H       6.106394       7.112302       9.241707 H2O
-!  O       0.846293       5.595877       3.820630 H2O
-!  H       1.637363       5.184910       4.169264 H2O
-!  H       0.427645       4.908936       3.301903 H2O
-!  O       9.785620       8.164617       3.657879 H2O
-!  H       9.971698       7.227076       3.709104 H2O
-!  H      10.647901       8.579244       3.629806 H2O
-!  O       8.509982       4.430362       2.679946 H2O
-!  H       8.046808       5.126383       2.213838 H2O
-!  H       7.995317       4.290074       3.474723 H2O
-!  O       1.337625       8.580920       8.272484 H2O
-!  H       1.872601       7.864672       7.930401 H2O
-!  H       0.837635       8.186808       8.987268 H2O
-!  O       8.054437       9.221335       1.991376 H2O
-!  H       8.314696      10.115534       2.212519 H2O
-!  H       8.687134       8.667252       2.448452 H2O
-    &END COORD
-  &END SUBSYS
-&END FORCE_EVAL
-&GLOBAL
-  PROJECT H2O-32-dftb-ls-2
-  RUN_TYPE ENERGY
-  PRINT_LEVEL MEDIUM
-  &TIMINGS
-     THRESHOLD 0.000001
-  &END
-  EXTENDED_FFT_LENGTHS
-! TRACE
-! TRACE_MAX 1000
-&END GLOBAL
+@SET NREP 2
+@SET GMAXVAL 40
+&FORCE_EVAL
+  METHOD QS
+  &DFT
+    &QS
+      LS_SCF
+      METHOD DFTB
+      &DFTB
+        SELF_CONSISTENT    T
+        DO_EWALD           T
+        DISPERSION         F
+        &PARAMETER
+          PARAM_FILE_PATH  ../../DFTB/scc
+          PARAM_FILE_NAME  scc_parameter
+          UFF_FORCE_FIELD  ../../DFTB/uff_table
+        &END PARAMETER
+      &END DFTB
+      &DISTRIBUTION
+        BASIC_OPTIMIZATION .FALSE.
+        BASIC_SPATIAL_OPTIMIZATION .TRUE.
+      &END
+    &END QS
+    &PRINT
+      &MULLIKEN OFF
+      &END
+    &END
+    &LS_SCF
+      MAX_SCF    20
+      EPS_FILTER 1.0E-7
+      EPS_SCF    1.0E-6
+      MU        -0.20
+      MIXING_FRACTION 0.45
+      S_PRECONDITIONER MOLECULAR
+      PURIFICATION_METHOD TC2
+      NON_MONOTONIC T
+      MATRIX_CLUSTER_TYPE ATOMIC
+      REPORT_ALL_SPARSITIES OFF
+      PERFORM_MU_SCAN OFF
+    &END
+    &SCF
+      MAX_SCF    30
+      EPS_SCF    1.0E-7
+      &PRINT
+        &RESTART OFF
+        &END
+      &END
+    &END
+    &POISSON
+      &EWALD
+       EWALD_TYPE SPME
+       GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
+       O_SPLINE 5
+      &END EWALD
+    &END POISSON
+  &END DFT
+  &SUBSYS
+    &PRINT
+      &MOLECULES OFF
+      &END
+      &ATOMIC_COORDINATES OFF
+      &END
+    &END
+    &TOPOLOGY
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END
+    &CELL
+      ABC 9.8528 9.8528 9.8528
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END CELL
+    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
+    &COORD
+   O       2.280398       9.146539       5.088696 H2O
+   H       1.762019       9.820429       5.528454 H2O
+   H       3.095987       9.107088       5.588186 H2O
+   O       1.251703       2.406261       7.769908 H2O
+   H       0.554129       2.982634       8.082024 H2O
+   H       1.771257       2.954779       7.182181 H2O
+!  O       1.596302       6.920128       0.656695 H2O
+!  H       2.112148       6.126321       0.798136 H2O
+!  H       1.776389       7.463264       1.424030 H2O
+!  O       2.957518       3.771868       1.877387 H2O
+!  H       3.754249       3.824017       1.349436 H2O
+!  H       3.010580       4.524142       2.466878 H2O
+!  O       0.228972       5.884026       6.532308 H2O
+!  H       0.939475       5.243834       6.571945 H2O
+!  H       0.515723       6.520548       5.877445 H2O
+!  O       9.023431       6.119654       0.092451 H2O
+!  H       9.852960       6.490366       0.393593 H2O
+!  H       8.556008       6.860063      -0.294256 H2O
+!  O       7.256289       8.493641       5.772041 H2O
+!  H       7.886607       7.941321       6.234506 H2O
+!  H       7.793855       9.141028       5.315813 H2O
+!  O       5.090422       9.467016       0.743177 H2O
+!  H       4.467366       9.971162       0.219851 H2O
+!  H       5.758685      10.102795       0.998994 H2O
+!  O       6.330888       7.363471       3.747750 H2O
+!  H       6.652693       7.917443       3.036562 H2O
+!  H       6.711966       7.743594       4.539279 H2O
+!  O       7.763819       8.349367       9.279457 H2O
+!  H       7.751955       8.745180      10.150905 H2O
+!  H       7.829208       9.092212       8.679343 H2O
+!  O       8.280798       3.837153       5.799282 H2O
+!  H       8.312540       3.218330       6.528858 H2O
+!  H       8.508855       4.680699       6.189990 H2O
+!  O       8.878250       2.025797       1.664102 H2O
+!  H       9.742249       1.704975       1.922581 H2O
+!  H       8.799060       2.876412       2.095861 H2O
+!  O       9.160372       0.285100       6.871004 H2O
+!  H       9.505360       1.161677       6.701213 H2O
+!  H       9.920117      -0.219794       7.161006 H2O
+!  O       4.962043       4.134437       0.173376 H2O
+!  H       4.749903       4.186003      -0.758595 H2O
+!  H       5.248010       5.018415       0.403676 H2O
+!  O       2.802896       8.690383       2.435952 H2O
+!  H       3.576065       9.078451       2.026264 H2O
+!  H       2.720238       9.146974       3.273164 H2O
+!  O       9.123223       3.549232       8.876721 H2O
+!  H       9.085561       4.493058       9.031660 H2O
+!  H       9.215391       3.166305       9.749133 H2O
+!  O       1.453702       1.402538       2.358278 H2O
+!  H       1.999705       2.060411       1.927796 H2O
+!  H       1.824184       0.564565       2.081195 H2O
+!  O       6.536550       1.146790       7.609732 H2O
+!  H       7.430334       0.849764       7.438978 H2O
+!  H       6.576029       1.537017       8.482885 H2O
+!  O       2.766709       0.881503       9.544263 H2O
+!  H       2.415851       1.576460       8.987338 H2O
+!  H       2.276957       0.099537       9.289499 H2O
+!  O       0.856426       2.075964       5.010625 H2O
+!  H       1.160987       1.818023       4.140602 H2O
+!  H       0.350256       2.874437       4.860741 H2O
+!  O       6.386036       1.918950       0.242690 H2O
+!  H       5.768804       2.638450       0.375264 H2O
+!  H       7.221823       2.257514       0.563730 H2O
+!  O       2.733023       4.452756       5.850203 H2O
+!  H       3.260797       5.243390       5.962382 H2O
+!  H       3.347848       3.732214       5.988196 H2O
+!  O       4.600039       9.254314       6.575944 H2O
+!  H       5.328688       9.073059       5.982269 H2O
+!  H       5.007063       9.672150       7.334875 H2O
+!  O       3.665373       6.210561       3.158420 H2O
+!  H       4.566850       6.413356       3.408312 H2O
+!  H       3.273115       7.061666       2.963521 H2O
+!  O       3.371648       6.925594       7.476036 H2O
+!  H       3.878372       7.435003       6.843607 H2O
+!  H       3.884673       6.966316       8.283117 H2O
+!  O       5.287920       3.270653       6.155080 H2O
+!  H       5.918240       3.116802       5.451335 H2O
+!  H       5.355924       2.495093       6.711958 H2O
+!  O       5.225237       6.959594       9.582991 H2O
+!  H       5.071858       7.687254      10.185667 H2O
+!  H       6.106394       7.112302       9.241707 H2O
+!  O       0.846293       5.595877       3.820630 H2O
+!  H       1.637363       5.184910       4.169264 H2O
+!  H       0.427645       4.908936       3.301903 H2O
+!  O       9.785620       8.164617       3.657879 H2O
+!  H       9.971698       7.227076       3.709104 H2O
+!  H      10.647901       8.579244       3.629806 H2O
+!  O       8.509982       4.430362       2.679946 H2O
+!  H       8.046808       5.126383       2.213838 H2O
+!  H       7.995317       4.290074       3.474723 H2O
+!  O       1.337625       8.580920       8.272484 H2O
+!  H       1.872601       7.864672       7.930401 H2O
+!  H       0.837635       8.186808       8.987268 H2O
+!  O       8.054437       9.221335       1.991376 H2O
+!  H       8.314696      10.115534       2.212519 H2O
+!  H       8.687134       8.667252       2.448452 H2O
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-32-dftb-ls-2
+  RUN_TYPE ENERGY
+  PRINT_LEVEL MEDIUM
+  &TIMINGS
+     THRESHOLD 0.000001
+  &END
+  EXTENDED_FFT_LENGTHS
+! TRACE
+! TRACE_MAX 1000
+&END GLOBAL
diff --git a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp
index 4a0afeca4e..a1784118c4 100644
--- a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp
+++ b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp
@@ -1,182 +1,182 @@
-@SET NREP 2
-@SET GMAXVAL 40
-&FORCE_EVAL
-  METHOD QS
-  &DFT
-    &QS
-      LS_SCF
-      METHOD DFTB
-      &DFTB
-        SELF_CONSISTENT    T
-        DO_EWALD           T
-        DISPERSION         F
-        &PARAMETER
-          PARAM_FILE_PATH  ../../DFTB/scc
-          PARAM_FILE_NAME  scc_parameter
-          UFF_FORCE_FIELD  ../../DFTB/uff_table
-        &END PARAMETER
-      &END DFTB
-      &DISTRIBUTION
-        BASIC_OPTIMIZATION .FALSE.
-        BASIC_SPATIAL_OPTIMIZATION .TRUE.
-      &END
-    &END QS
-    &PRINT
-      &MULLIKEN OFF
-      &END
-    &END
-    &LS_SCF
-      MAX_SCF    20
-      EPS_FILTER 1.0E-7
-      EPS_SCF    1.0E-6
-      MU        -0.20
-      MIXING_FRACTION 0.45
-      S_PRECONDITIONER MOLECULAR
-      PURIFICATION_METHOD TC2
-      NON_MONOTONIC F
-      MATRIX_CLUSTER_TYPE ATOMIC
-      REPORT_ALL_SPARSITIES OFF
-      PERFORM_MU_SCAN OFF
-    &END
-    &SCF
-      MAX_SCF    30
-      EPS_SCF    1.0E-7
-      &PRINT
-        &RESTART OFF
-        &END
-      &END
-    &END
-    &POISSON
-      &EWALD
-       EWALD_TYPE SPME
-       GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
-       O_SPLINE 5
-      &END EWALD
-    &END POISSON
-  &END DFT
-  &SUBSYS
-    &PRINT
-      &MOLECULES OFF
-      &END
-      &ATOMIC_COORDINATES OFF
-      &END
-    &END
-    &TOPOLOGY
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END
-    &CELL
-      ABC 9.8528 9.8528 9.8528
-      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
-    &END CELL
-    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
-    &COORD
-   O       2.280398       9.146539       5.088696 H2O
-   H       1.762019       9.820429       5.528454 H2O
-   H       3.095987       9.107088       5.588186 H2O
-   O       1.251703       2.406261       7.769908 H2O
-   H       0.554129       2.982634       8.082024 H2O
-   H       1.771257       2.954779       7.182181 H2O
-!  O       1.596302       6.920128       0.656695 H2O
-!  H       2.112148       6.126321       0.798136 H2O
-!  H       1.776389       7.463264       1.424030 H2O
-!  O       2.957518       3.771868       1.877387 H2O
-!  H       3.754249       3.824017       1.349436 H2O
-!  H       3.010580       4.524142       2.466878 H2O
-!  O       0.228972       5.884026       6.532308 H2O
-!  H       0.939475       5.243834       6.571945 H2O
-!  H       0.515723       6.520548       5.877445 H2O
-!  O       9.023431       6.119654       0.092451 H2O
-!  H       9.852960       6.490366       0.393593 H2O
-!  H       8.556008       6.860063      -0.294256 H2O
-!  O       7.256289       8.493641       5.772041 H2O
-!  H       7.886607       7.941321       6.234506 H2O
-!  H       7.793855       9.141028       5.315813 H2O
-!  O       5.090422       9.467016       0.743177 H2O
-!  H       4.467366       9.971162       0.219851 H2O
-!  H       5.758685      10.102795       0.998994 H2O
-!  O       6.330888       7.363471       3.747750 H2O
-!  H       6.652693       7.917443       3.036562 H2O
-!  H       6.711966       7.743594       4.539279 H2O
-!  O       7.763819       8.349367       9.279457 H2O
-!  H       7.751955       8.745180      10.150905 H2O
-!  H       7.829208       9.092212       8.679343 H2O
-!  O       8.280798       3.837153       5.799282 H2O
-!  H       8.312540       3.218330       6.528858 H2O
-!  H       8.508855       4.680699       6.189990 H2O
-!  O       8.878250       2.025797       1.664102 H2O
-!  H       9.742249       1.704975       1.922581 H2O
-!  H       8.799060       2.876412       2.095861 H2O
-!  O       9.160372       0.285100       6.871004 H2O
-!  H       9.505360       1.161677       6.701213 H2O
-!  H       9.920117      -0.219794       7.161006 H2O
-!  O       4.962043       4.134437       0.173376 H2O
-!  H       4.749903       4.186003      -0.758595 H2O
-!  H       5.248010       5.018415       0.403676 H2O
-!  O       2.802896       8.690383       2.435952 H2O
-!  H       3.576065       9.078451       2.026264 H2O
-!  H       2.720238       9.146974       3.273164 H2O
-!  O       9.123223       3.549232       8.876721 H2O
-!  H       9.085561       4.493058       9.031660 H2O
-!  H       9.215391       3.166305       9.749133 H2O
-!  O       1.453702       1.402538       2.358278 H2O
-!  H       1.999705       2.060411       1.927796 H2O
-!  H       1.824184       0.564565       2.081195 H2O
-!  O       6.536550       1.146790       7.609732 H2O
-!  H       7.430334       0.849764       7.438978 H2O
-!  H       6.576029       1.537017       8.482885 H2O
-!  O       2.766709       0.881503       9.544263 H2O
-!  H       2.415851       1.576460       8.987338 H2O
-!  H       2.276957       0.099537       9.289499 H2O
-!  O       0.856426       2.075964       5.010625 H2O
-!  H       1.160987       1.818023       4.140602 H2O
-!  H       0.350256       2.874437       4.860741 H2O
-!  O       6.386036       1.918950       0.242690 H2O
-!  H       5.768804       2.638450       0.375264 H2O
-!  H       7.221823       2.257514       0.563730 H2O
-!  O       2.733023       4.452756       5.850203 H2O
-!  H       3.260797       5.243390       5.962382 H2O
-!  H       3.347848       3.732214       5.988196 H2O
-!  O       4.600039       9.254314       6.575944 H2O
-!  H       5.328688       9.073059       5.982269 H2O
-!  H       5.007063       9.672150       7.334875 H2O
-!  O       3.665373       6.210561       3.158420 H2O
-!  H       4.566850       6.413356       3.408312 H2O
-!  H       3.273115       7.061666       2.963521 H2O
-!  O       3.371648       6.925594       7.476036 H2O
-!  H       3.878372       7.435003       6.843607 H2O
-!  H       3.884673       6.966316       8.283117 H2O
-!  O       5.287920       3.270653       6.155080 H2O
-!  H       5.918240       3.116802       5.451335 H2O
-!  H       5.355924       2.495093       6.711958 H2O
-!  O       5.225237       6.959594       9.582991 H2O
-!  H       5.071858       7.687254      10.185667 H2O
-!  H       6.106394       7.112302       9.241707 H2O
-!  O       0.846293       5.595877       3.820630 H2O
-!  H       1.637363       5.184910       4.169264 H2O
-!  H       0.427645       4.908936       3.301903 H2O
-!  O       9.785620       8.164617       3.657879 H2O
-!  H       9.971698       7.227076       3.709104 H2O
-!  H      10.647901       8.579244       3.629806 H2O
-!  O       8.509982       4.430362       2.679946 H2O
-!  H       8.046808       5.126383       2.213838 H2O
-!  H       7.995317       4.290074       3.474723 H2O
-!  O       1.337625       8.580920       8.272484 H2O
-!  H       1.872601       7.864672       7.930401 H2O
-!  H       0.837635       8.186808       8.987268 H2O
-!  O       8.054437       9.221335       1.991376 H2O
-!  H       8.314696      10.115534       2.212519 H2O
-!  H       8.687134       8.667252       2.448452 H2O
-    &END COORD
-  &END SUBSYS
-&END FORCE_EVAL
-&GLOBAL
-  PROJECT H2O-32-dftb-ls-2
-  RUN_TYPE ENERGY
-  PRINT_LEVEL MEDIUM
-  &TIMINGS
-     THRESHOLD 0.000001
-  &END
-  EXTENDED_FFT_LENGTHS
-! TRACE
-! TRACE_MAX 1000
-&END GLOBAL
+@SET NREP 2
+@SET GMAXVAL 40
+&FORCE_EVAL
+  METHOD QS
+  &DFT
+    &QS
+      LS_SCF
+      METHOD DFTB
+      &DFTB
+        SELF_CONSISTENT    T
+        DO_EWALD           T
+        DISPERSION         F
+        &PARAMETER
+          PARAM_FILE_PATH  ../../DFTB/scc
+          PARAM_FILE_NAME  scc_parameter
+          UFF_FORCE_FIELD  ../../DFTB/uff_table
+        &END PARAMETER
+      &END DFTB
+      &DISTRIBUTION
+        BASIC_OPTIMIZATION .FALSE.
+        BASIC_SPATIAL_OPTIMIZATION .TRUE.
+      &END
+    &END QS
+    &PRINT
+      &MULLIKEN OFF
+      &END
+    &END
+    &LS_SCF
+      MAX_SCF    20
+      EPS_FILTER 1.0E-7
+      EPS_SCF    1.0E-6
+      MU        -0.20
+      MIXING_FRACTION 0.45
+      S_PRECONDITIONER MOLECULAR
+      PURIFICATION_METHOD TC2
+      NON_MONOTONIC F
+      MATRIX_CLUSTER_TYPE ATOMIC
+      REPORT_ALL_SPARSITIES OFF
+      PERFORM_MU_SCAN OFF
+    &END
+    &SCF
+      MAX_SCF    30
+      EPS_SCF    1.0E-7
+      &PRINT
+        &RESTART OFF
+        &END
+      &END
+    &END
+    &POISSON
+      &EWALD
+       EWALD_TYPE SPME
+       GMAX ${GMAXVAL} ${GMAXVAL} ${GMAXVAL}
+       O_SPLINE 5
+      &END EWALD
+    &END POISSON
+  &END DFT
+  &SUBSYS
+    &PRINT
+      &MOLECULES OFF
+      &END
+      &ATOMIC_COORDINATES OFF
+      &END
+    &END
+    &TOPOLOGY
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END
+    &CELL
+      ABC 9.8528 9.8528 9.8528
+      MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
+    &END CELL
+    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
+    &COORD
+   O       2.280398       9.146539       5.088696 H2O
+   H       1.762019       9.820429       5.528454 H2O
+   H       3.095987       9.107088       5.588186 H2O
+   O       1.251703       2.406261       7.769908 H2O
+   H       0.554129       2.982634       8.082024 H2O
+   H       1.771257       2.954779       7.182181 H2O
+!  O       1.596302       6.920128       0.656695 H2O
+!  H       2.112148       6.126321       0.798136 H2O
+!  H       1.776389       7.463264       1.424030 H2O
+!  O       2.957518       3.771868       1.877387 H2O
+!  H       3.754249       3.824017       1.349436 H2O
+!  H       3.010580       4.524142       2.466878 H2O
+!  O       0.228972       5.884026       6.532308 H2O
+!  H       0.939475       5.243834       6.571945 H2O
+!  H       0.515723       6.520548       5.877445 H2O
+!  O       9.023431       6.119654       0.092451 H2O
+!  H       9.852960       6.490366       0.393593 H2O
+!  H       8.556008       6.860063      -0.294256 H2O
+!  O       7.256289       8.493641       5.772041 H2O
+!  H       7.886607       7.941321       6.234506 H2O
+!  H       7.793855       9.141028       5.315813 H2O
+!  O       5.090422       9.467016       0.743177 H2O
+!  H       4.467366       9.971162       0.219851 H2O
+!  H       5.758685      10.102795       0.998994 H2O
+!  O       6.330888       7.363471       3.747750 H2O
+!  H       6.652693       7.917443       3.036562 H2O
+!  H       6.711966       7.743594       4.539279 H2O
+!  O       7.763819       8.349367       9.279457 H2O
+!  H       7.751955       8.745180      10.150905 H2O
+!  H       7.829208       9.092212       8.679343 H2O
+!  O       8.280798       3.837153       5.799282 H2O
+!  H       8.312540       3.218330       6.528858 H2O
+!  H       8.508855       4.680699       6.189990 H2O
+!  O       8.878250       2.025797       1.664102 H2O
+!  H       9.742249       1.704975       1.922581 H2O
+!  H       8.799060       2.876412       2.095861 H2O
+!  O       9.160372       0.285100       6.871004 H2O
+!  H       9.505360       1.161677       6.701213 H2O
+!  H       9.920117      -0.219794       7.161006 H2O
+!  O       4.962043       4.134437       0.173376 H2O
+!  H       4.749903       4.186003      -0.758595 H2O
+!  H       5.248010       5.018415       0.403676 H2O
+!  O       2.802896       8.690383       2.435952 H2O
+!  H       3.576065       9.078451       2.026264 H2O
+!  H       2.720238       9.146974       3.273164 H2O
+!  O       9.123223       3.549232       8.876721 H2O
+!  H       9.085561       4.493058       9.031660 H2O
+!  H       9.215391       3.166305       9.749133 H2O
+!  O       1.453702       1.402538       2.358278 H2O
+!  H       1.999705       2.060411       1.927796 H2O
+!  H       1.824184       0.564565       2.081195 H2O
+!  O       6.536550       1.146790       7.609732 H2O
+!  H       7.430334       0.849764       7.438978 H2O
+!  H       6.576029       1.537017       8.482885 H2O
+!  O       2.766709       0.881503       9.544263 H2O
+!  H       2.415851       1.576460       8.987338 H2O
+!  H       2.276957       0.099537       9.289499 H2O
+!  O       0.856426       2.075964       5.010625 H2O
+!  H       1.160987       1.818023       4.140602 H2O
+!  H       0.350256       2.874437       4.860741 H2O
+!  O       6.386036       1.918950       0.242690 H2O
+!  H       5.768804       2.638450       0.375264 H2O
+!  H       7.221823       2.257514       0.563730 H2O
+!  O       2.733023       4.452756       5.850203 H2O
+!  H       3.260797       5.243390       5.962382 H2O
+!  H       3.347848       3.732214       5.988196 H2O
+!  O       4.600039       9.254314       6.575944 H2O
+!  H       5.328688       9.073059       5.982269 H2O
+!  H       5.007063       9.672150       7.334875 H2O
+!  O       3.665373       6.210561       3.158420 H2O
+!  H       4.566850       6.413356       3.408312 H2O
+!  H       3.273115       7.061666       2.963521 H2O
+!  O       3.371648       6.925594       7.476036 H2O
+!  H       3.878372       7.435003       6.843607 H2O
+!  H       3.884673       6.966316       8.283117 H2O
+!  O       5.287920       3.270653       6.155080 H2O
+!  H       5.918240       3.116802       5.451335 H2O
+!  H       5.355924       2.495093       6.711958 H2O
+!  O       5.225237       6.959594       9.582991 H2O
+!  H       5.071858       7.687254      10.185667 H2O
+!  H       6.106394       7.112302       9.241707 H2O
+!  O       0.846293       5.595877       3.820630 H2O
+!  H       1.637363       5.184910       4.169264 H2O
+!  H       0.427645       4.908936       3.301903 H2O
+!  O       9.785620       8.164617       3.657879 H2O
+!  H       9.971698       7.227076       3.709104 H2O
+!  H      10.647901       8.579244       3.629806 H2O
+!  O       8.509982       4.430362       2.679946 H2O
+!  H       8.046808       5.126383       2.213838 H2O
+!  H       7.995317       4.290074       3.474723 H2O
+!  O       1.337625       8.580920       8.272484 H2O
+!  H       1.872601       7.864672       7.930401 H2O
+!  H       0.837635       8.186808       8.987268 H2O
+!  O       8.054437       9.221335       1.991376 H2O
+!  H       8.314696      10.115534       2.212519 H2O
+!  H       8.687134       8.667252       2.448452 H2O
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O-32-dftb-ls-2
+  RUN_TYPE ENERGY
+  PRINT_LEVEL MEDIUM
+  &TIMINGS
+     THRESHOLD 0.000001
+  &END
+  EXTENDED_FFT_LENGTHS
+! TRACE
+! TRACE_MAX 1000
+&END GLOBAL