From 3d3e3d06267ffafbcc5b5f88668fedf3ec5143cb Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Tue, 8 Jan 2019 14:33:14 +0200
Subject: [PATCH] Fixed issue in not giving the geometry optimization
 completion flag properly, fixed issue in reading geometry optimization frames
 if maximum number of steps reached.

---
 .../versions/cp2k262/geooptparser.py          |   53 +-
 .../geo_opt/max_steps/gopt-pos-1.xyz          |  174 ++
 .../cp2k_2.6.2/geo_opt/max_steps/gopt.inp     |  187 ++
 .../cp2k_2.6.2/geo_opt/max_steps/unittest.out | 2720 +++++++++++++++++
 regtests/regtests.py                          |   39 +
 5 files changed, 3148 insertions(+), 25 deletions(-)
 create mode 100644 regtests/cp2k_2.6.2/geo_opt/max_steps/gopt-pos-1.xyz
 create mode 100644 regtests/cp2k_2.6.2/geo_opt/max_steps/gopt.inp
 create mode 100644 regtests/cp2k_2.6.2/geo_opt/max_steps/unittest.out

diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
index 909d023..217d8dc 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
@@ -44,6 +44,8 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         self.cache_service.add("frame_sequence_potential_energy", [])
         self.cache_service.add("frame_sequence_local_frames_ref", [])
         self.cache_service.add("geometry_optimization_method")
+        self.cache_service.add("geometry_optimization_converged")
+        self.cache_service.add("geometry_opt_max_reached")
 
         #=======================================================================
         # Cache levels
@@ -62,15 +64,12 @@ class CP2KGeoOptParser(MainHierarchicalParser):
             subMatchers=[
                 SM( " ***                           CONJUGATE GRADIENTS                           ***".replace("*", "\*"),
                     adHoc=self.adHoc_conjugate_gradient(),
-                    otherMetaInfo=["geometry_optimization_method"],
                 ),
                 SM( " ***                                   BFGS                                  ***".replace("*", "\*"),
                     adHoc=self.adHoc_bfgs(),
-                    otherMetaInfo=["geometry_optimization_method"],
                 ),
                 SM( " ***                                 L-BFGS                                  ***".replace("*", "\*"),
                     adHoc=self.adHoc_bfgs(),
-                    otherMetaInfo=["geometry_optimization_method"],
                 ),
                 # SM( "",
                     # forwardMatch=True,
@@ -79,11 +78,8 @@ class CP2KGeoOptParser(MainHierarchicalParser):
                         # self.cm.quickstep_calculation(),
                         # SM( " --------  Informations at step"),
                         # SM( "  Optimization Method        =\s+(?P<x_cp2k_optimization_method>{})".format(self.regexs.word)),
-                        # SM( "  Total Energy               =\s+(?P<x_cp2k_optimization_energy__hartree>{})".format(self.regexs.float),
-                            # otherMetaInfo=["frame_sequence_potential_energy"]
-                        # ),
+                        # SM( "  Total Energy               =\s+(?P<x_cp2k_optimization_energy__hartree>{})".format(self.regexs.float)),
                     # ],
-                    # otherMetaInfo=["atom_positions"],
                     # adHoc=self.adHoc_step(),
                 # ),
                 SM( " OPTIMIZATION STEP:",
@@ -94,9 +90,6 @@ class CP2KGeoOptParser(MainHierarchicalParser):
                         SM( "",
                             forwardMatch=True,
                             sections=["x_cp2k_section_geometry_optimization_step"],
-                            otherMetaInfo=[
-                                "atom_positions",
-                            ],
                             subMatchers=[
                                 # SM( "",
                                     # forwardMatch=True,
@@ -126,23 +119,17 @@ class CP2KGeoOptParser(MainHierarchicalParser):
                                 # ),
                                 SM( " --------  Informations at step"),
                                 SM( "  Optimization Method        =\s+(?P<x_cp2k_optimization_method>{})".format(self.regexs.word)),
-                                SM( "  Total Energy               =\s+(?P<x_cp2k_optimization_energy__hartree>{})".format(self.regexs.float),
-                                    otherMetaInfo=["frame_sequence_potential_energy"]
-                                ),
+                                SM( "  Total Energy               =\s+(?P<x_cp2k_optimization_energy__hartree>{})".format(self.regexs.float)),
                                 SM( "  Real energy change         =\s+(?P<x_cp2k_optimization_energy_change__hartree>{})".format(self.regexs.float)),
                                 SM( "  Decrease in energy         =\s+(?P<x_cp2k_optimization_energy_decrease>{})".format(self.regexs.word)),
                                 SM( "  Used time                  =\s+(?P<x_cp2k_optimization_used_time>{})".format(self.regexs.float)),
                                 SM( "  Max. step size             =\s+(?P<x_cp2k_optimization_max_step_size__bohr>{})".format(self.regexs.float)),
-                                SM( "  Conv. limit for step size  =\s+(?P<x_cp2k_optimization_step_size_convergence_limit__bohr>{})".format(self.regexs.float),
-                                    otherMetaInfo=["geometry_optimization_geometry_change"]
-                                ),
+                                SM( "  Conv. limit for step size  =\s+(?P<x_cp2k_optimization_step_size_convergence_limit__bohr>{})".format(self.regexs.float)),
                                 SM( "  Convergence in step size   =\s+(?P<x_cp2k_optimization_step_size_convergence>{})".format(self.regexs.word)),
                                 SM( "  RMS step size              =\s+(?P<x_cp2k_optimization_rms_step_size__bohr>{})".format(self.regexs.float)),
                                 SM( "  Convergence in RMS step    =\s+(?P<x_cp2k_optimization_rms_step_size_convergence>{})".format(self.regexs.word)),
                                 SM( "  Max. gradient              =\s+(?P<x_cp2k_optimization_max_gradient__bohr_1hartree>{})".format(self.regexs.float)),
-                                SM( "  Conv. limit for gradients  =\s+(?P<x_cp2k_optimization_gradient_convergence_limit__bohr_1hartree>{})".format(self.regexs.float),
-                                    otherMetaInfo=["geometry_optimization_threshold_force"]
-                                ),
+                                SM( "  Conv. limit for gradients  =\s+(?P<x_cp2k_optimization_gradient_convergence_limit__bohr_1hartree>{})".format(self.regexs.float)),
                                 SM( "  Conv. for gradients        =\s+(?P<x_cp2k_optimization_max_gradient_convergence>{})".format(self.regexs.word)),
                                 SM( "  RMS gradient               =\s+(?P<x_cp2k_optimization_rms_gradient__bohr_1hartree>{})".format(self.regexs.float)),
                                 SM( "  Conv. in RMS gradients     =\s+(?P<x_cp2k_optimization_rms_gradient_convergence>{})".format(self.regexs.word)),
@@ -153,7 +140,9 @@ class CP2KGeoOptParser(MainHierarchicalParser):
                 ),
                 SM( " ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***".replace("*", "\*"),
                     adHoc=self.adHoc_geo_opt_converged(),
-                    otherMetaInfo=["geometry_optimization_converged"]
+                ),
+                SM( " *** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***".replace("*", "\*"),
+                    adHoc=self.adHoc_geo_opt_max_steps_reached(),
                 ),
                 SM( "                    Reevaluating energy at the minimum",
                     # sections=["x_cp2k_section_geometry_optimization_energy_reevaluation"],
@@ -192,6 +181,12 @@ class CP2KGeoOptParser(MainHierarchicalParser):
             ]
         )
 
+    #===========================================================================
+    # onOpen triggers
+    def onOpen_section_frame_sequence(self, backend, gIndex, section):
+        self.cache_service["geometry_optimization_converged"] = False
+        self.cache_service["geometry_opt_max_reached"] = False
+
     #===========================================================================
     # onClose triggers
     def onClose_x_cp2k_section_geometry_optimization(self, backend, gIndex, section):
@@ -229,8 +224,13 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         if add_last_setting == "NUMERIC" or add_last_setting == "SYMBOLIC":
             add_last = True
 
-        # Push the trajectory
+        # Determine number of steps. If the optimization was quit due to
+        # maximum number of steps reached, the energy for the last step is not
+        # calculated, and thus the final geometry is not reported. This is
+        # detected and then the number of frames is adjusted.
         n_steps = len(steps) + 1
+        if self.cache_service["geometry_opt_max_reached"]:
+            n_steps -= 1
         last_step = n_steps - 1
 
         # First push the original system geometry
@@ -259,6 +259,9 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         self.cache_service.addArrayValues("frame_sequence_local_frames_ref")
         backend.addValue("number_of_frames_in_sequence", n_steps)
 
+    def onClose_section_frame_sequence(self, backend, gIndex, section):
+        self.cache_service.addValue("geometry_optimization_converged")
+
     def onClose_section_sampling_method(self, backend, gIndex, section):
         self.backend.addValue("sampling_method", "geometry_optimization")
 
@@ -297,14 +300,14 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         """Called when the geometry optimization converged.
         """
         def wrapper(parser):
-            parser.backend.addValue("geometry_optimization_converged", True)
+            self.cache_service["geometry_optimization_converged"] = True
         return wrapper
 
-    def adHoc_geo_opt_not_converged(self):
-        """Called when the geometry optimization did not converge.
+    def adHoc_geo_opt_max_steps_reached(self):
+        """Called when the geometry optimization converged.
         """
         def wrapper(parser):
-            parser.backend.addValue("geometry_optimization_converged", False)
+            self.cache_service["geometry_opt_max_reached"] = True
         return wrapper
 
     def adHoc_conjugate_gradient(self):
diff --git a/regtests/cp2k_2.6.2/geo_opt/max_steps/gopt-pos-1.xyz b/regtests/cp2k_2.6.2/geo_opt/max_steps/gopt-pos-1.xyz
new file mode 100644
index 0000000..4e5f716
--- /dev/null
+++ b/regtests/cp2k_2.6.2/geo_opt/max_steps/gopt-pos-1.xyz
@@ -0,0 +1,174 @@
+      56
+ i =        1, E =      6751.8458923182
+ Cu        10.0038483358        9.9964245383       10.1626345673
+ Cu         9.9918414925       10.0166342305       12.5893164842
+ Cu         9.9483296945       10.0234409113       15.1657471299
+ Cu        11.8029710681        8.7129873345       13.7502748196
+ Cu        11.7725866377        8.6870689041       11.2065902397
+ Cu        11.7651820719       11.3084974262       11.2077589322
+ Cu         9.3490966802       12.0458387804       11.1980966471
+ Cu         7.8558864592        9.9968833362       11.1931526222
+ Cu         9.3519593754        7.9428146361       11.2069696414
+ Cu        10.6474583740        7.9573548911        9.0613859246
+ Cu        12.1371295080       10.0053564133        9.0688759615
+ Cu        10.6338213394       12.0284236281        9.0848824442
+ Cu         8.2727763588       11.2812746736        9.0773392949
+ Cu         8.2601857027        8.7174679928        9.0699563717
+ Cu         9.9882007968        9.9940988703        7.7565531865
+ Cu        13.6595070001        7.3809001882       12.4331750188
+ Cu        13.6260224226       12.6110857427       12.4190129259
+ Cu         8.6602787364       14.1886037021       12.3585962399
+ Cu         5.6150927855       10.0119630985       12.3542863533
+ Cu         8.6256441717        5.7715334757       12.4024438582
+ Cu        11.2973238334        5.8395562303        7.8908821441
+ Cu        14.3438124527       10.0236828775        7.8949490722
+ Cu        11.2703503155       14.1090566168        7.9271543979
+ Cu         6.5116779780       12.4912816781        7.9366921857
+ Cu         6.4492991075        7.5257952008        7.9288143114
+ Cu         9.9787505953       10.0383432331        5.3355004413
+ Cu        11.8124932603       11.3644452087       13.7713524595
+ Cu         9.3381384594       12.1435834931       13.7414160693
+ Cu         7.7211871670       10.0165022106       13.7292922250
+ Cu         9.3427058165        7.8237493433       13.7654563551
+ Cu        13.7072324286       10.0206741440       12.3557096913
+ Cu        11.1569286085        6.4638918547       12.3574481084
+ Cu        12.5460991029        6.4757536595       10.1426510785
+ Cu        14.0233576337        8.7105511326       10.1309283850
+ Cu        11.1299223737       13.5097063375       12.3261848599
+ Cu        14.0158847430       11.3622265795       10.1315403839
+ Cu        12.5257457270       13.5059868130       10.1419201081
+ Cu         7.1105443296       12.1529818751       12.3077367914
+ Cu         9.9745395667       14.1856255859       10.1331141342
+ Cu         7.4861991723       13.4482986994       10.1340694049
+ Cu         7.0910677779        7.8818215430       12.3386326416
+ Cu         6.0589192796       11.2830091973       10.1408567747
+ Cu         6.0106974685        8.6943678244       10.1512083871
+ Cu         7.4408494742        6.5211461100       10.1540157466
+ Cu         9.9822722513        5.7717379840       10.1454899438
+ Cu        12.8594478368        7.8726888619        7.9319249022
+ Cu         8.8519995377        6.5689228890        7.9418754633
+ Cu        10.6051046314        7.9347912155        6.5289006652
+ Cu        12.8327079519       12.1110734093        7.9440382170
+ Cu        12.1853528421       10.0115385537        6.5499356056
+ Cu         8.8442735060       13.4070294260        7.9732743339
+ Cu        10.5853967474       12.1114715774        6.5948379189
+ Cu         6.4185162167       10.0197683736        7.9679222131
+ Cu         8.2187119797       11.2744701327        6.5785363435
+ Cu         8.2163773512        8.7181027225        6.5535408968
+  H         7.5234889970       11.8150136913        5.2465575104
+      56
+ i =        2, E =      8430.9216586947
+ Cu        10.0277566069        9.9765145373       10.2169439392
+ Cu         9.9822183062       10.0474587163       12.5906194476
+ Cu         9.9196940410       10.0325333839       15.1762151270
+ Cu        11.6730591712        8.8567266661       13.5002748196
+ Cu        11.7661004319        8.6560706966       11.1679546980
+ Cu        11.7682629295       11.3377219798       11.1890223984
+ Cu         9.3948654687       12.0100626185       11.2283313401
+ Cu         7.9078035025        9.9633460648       11.2163534200
+ Cu         9.3872110251        7.9624932954       11.1772374388
+ Cu        10.6530096230        7.9513520711        9.0993563595
+ Cu        12.1386383789        9.9930304826        9.1204545896
+ Cu        10.6206751001       11.9789185604        9.1455378160
+ Cu         8.3193171562       11.2859579208        9.1280891650
+ Cu         8.2940745426        8.6798975000        9.1011344970
+ Cu        10.0013969983        9.9553040479        7.8162962737
+ Cu        13.6458953131        7.4433625659       12.5175470224
+ Cu        13.7303674350       12.6371210965       12.5531191082
+ Cu         8.6511072940       14.3211676125       12.4540525731
+ Cu         5.5003663354       10.0156879056       12.4442239185
+ Cu         8.6216437765        5.6884314177       12.5172715742
+ Cu        11.2639485662        5.7297584750        7.7611090122
+ Cu        14.4205811553       10.0535609472        7.7706445681
+ Cu        11.2212992376       14.1578709694        7.8497301583
+ Cu         6.4831689834       12.4444721077        7.8515280503
+ Cu         6.3489679592        7.5618430994        7.8435905463
+ Cu         9.9689464850       10.0710992053        5.3086186326
+ Cu        11.7611011263       11.3978763341       13.6717951386
+ Cu         9.3909960818       12.2005896861       13.8346261348
+ Cu         7.6491471521       10.0060572245       13.7879167211
+ Cu         9.4311041370        7.8403788939       13.6085767947
+ Cu        13.6509710212       10.0597047220       12.2583093625
+ Cu        11.1445375041        6.4921017803       12.2528180323
+ Cu        12.6419954328        6.3321407002       10.1837233286
+ Cu        14.0729545117        8.7472257272       10.1766957847
+ Cu        11.1576567968       13.6481818703       12.3329350579
+ Cu        14.0723423260       11.4461861624       10.1396556491
+ Cu        12.6220650109       13.6322954397       10.1745187539
+ Cu         7.1191755324       12.2066973904       12.3220659640
+ Cu         9.9719118171       14.1731699077       10.1557665134
+ Cu         7.4288201598       13.5116392661       10.1475568138
+ Cu         7.0549791729        7.8327890001       12.3579913664
+ Cu         6.1279260994       11.2316173791       10.1599985539
+ Cu         6.0241041693        8.6318029427       10.1974309130
+ Cu         7.3479237604        6.4131175055       10.1815455982
+ Cu         9.9893024752        5.7092357329       10.1778337829
+ Cu        12.8793462104        7.8007781305        7.9721840339
+ Cu         8.8220458319        6.4859192586        7.9730714969
+ Cu        10.5486497856        7.9333609136        6.4649979505
+ Cu        12.8183647811       12.1413067409        7.9807220907
+ Cu        12.1964830736       10.0072556743        6.5352506267
+ Cu         8.7917784784       13.4281367044        8.0197588421
+ Cu        10.5031022245       12.1119184052        6.6356271462
+ Cu         6.4144252618       10.0232152787        8.0071159578
+ Cu         8.2324315178       11.2183911386        6.5829356012
+ Cu         8.2384208941        8.6820670686        6.5069590389
+  H         7.6399737181       11.7305963176        5.4782809830
+      56
+ i =        3, E =      8899.0076198564
+ Cu        10.0393671799        9.9664993238       10.2415248987
+ Cu        10.0713624282        9.9770916382       12.6243983096
+ Cu         9.9443298234       10.0152780092       15.1399794368
+ Cu        11.5261357209        8.9417731398       13.2502748196
+ Cu        11.7236990782        8.6650133115       11.2510439321
+ Cu        11.7939729928       11.2900556938       11.2649509158
+ Cu         9.4039886980       11.9906089401       11.2445155487
+ Cu         7.9276006476        9.9581062683       11.2345656409
+ Cu         9.4634255563        7.9461517798       11.2899224224
+ Cu        10.6655393470        7.9516408893        9.1268265898
+ Cu        12.1412370452        9.9803527901        9.1468102197
+ Cu        10.6207475801       11.9713011815        9.1511118765
+ Cu         8.3238579279       11.2821308918        9.1330563949
+ Cu         8.3025918143        8.6815670352        9.1101490121
+ Cu        10.0030666427        9.9537569593        7.8241356359
+ Cu        13.5910959514        7.4866580594       12.5206333219
+ Cu        13.7357869725       12.5978042556       12.6020955810
+ Cu         8.6569084213       14.3194533049       12.4732460182
+ Cu         5.5042142245       10.0096418486       12.4631256785
+ Cu         8.6600733158        5.7192814102       12.5390399758
+ Cu        11.2752055563        5.7183761150        7.7776184090
+ Cu        14.4352752611       10.0461874206        7.7852917153
+ Cu        11.2196781775       14.1553896596        7.8495577828
+ Cu         6.4847563282       12.4428942740        7.8522471460
+ Cu         6.3503931169        7.5646503978        7.8430192150
+ Cu         9.9690322966       10.0714271138        5.3109735828
+ Cu        11.6705000138       11.3081590368       13.5423925064
+ Cu         9.4405019437       12.1350493102       13.7973789225
+ Cu         7.7072709840        9.9991265301       13.7459570210
+ Cu         9.5053052588        7.9424649456       13.4188407450
+ Cu        13.5206944815       10.0215760740       12.1889220636
+ Cu        11.0941449142        6.6458268261       12.1528032618
+ Cu        12.5824971443        6.3756061135       10.2211190640
+ Cu        13.9878925786        8.7782974951       10.2328302591
+ Cu        11.1657642196       13.6220346371       12.3502409555
+ Cu        14.0614021919       11.4293913766       10.1598727568
+ Cu        12.6205263387       13.6252363726       10.1764209700
+ Cu         7.1243482605       12.2012039289       12.3232973342
+ Cu         9.9718831695       14.1676320927       10.1541000045
+ Cu         7.4298333519       13.5075006357       10.1463843310
+ Cu         7.1141756285        7.8349612902       12.3746431432
+ Cu         6.1332070959       11.2303507084       10.1602213792
+ Cu         6.0299244094        8.6338296923       10.1978428942
+ Cu         7.3589869654        6.4070732538       10.1999660081
+ Cu        10.0198991516        5.7552324768       10.2347565574
+ Cu        12.8778798601        7.8018028912        7.9851797305
+ Cu         8.8232980265        6.4910440839        7.9761538533
+ Cu        10.5481515452        7.9365664878        6.4683461013
+ Cu        12.8142366878       12.1385047735        7.9842755788
+ Cu        12.1931062816       10.0066439573        6.5388527840
+ Cu         8.7922829351       13.4252961501        8.0213713767
+ Cu        10.5024807676       12.1101415221        6.6385884228
+ Cu         6.4175107700       10.0231586347        8.0092274153
+ Cu         8.2337164380       11.2170121066        6.5859262884
+ Cu         8.2397134165        8.6830878201        6.5098392152
+  H         7.6399178479       11.7306700261        5.4781909067
diff --git a/regtests/cp2k_2.6.2/geo_opt/max_steps/gopt.inp b/regtests/cp2k_2.6.2/geo_opt/max_steps/gopt.inp
new file mode 100644
index 0000000..c355faf
--- /dev/null
+++ b/regtests/cp2k_2.6.2/geo_opt/max_steps/gopt.inp
@@ -0,0 +1,187 @@
+&MOTION
+  &GEO_OPT
+    TYPE MINIMIZATION
+    OPTIMIZER BFGS
+    MAX_ITER 3
+    RMS_FORCE 3.0E-4
+    MAX_FORCE 4.5E-4
+  &END GEO_OPT
+&END MOTION
+&GLOBAL
+  PREFERRED_FFT_LIBRARY FFTSG
+  RUN_TYPE GEO_OPT
+  PROJECT_NAME gopt
+  EXTENDED_FFT_LENGTHS 
+  PRINT_LEVEL MEDIUM
+&END GLOBAL
+&FORCE_EVAL
+  METHOD QuickStep
+  &PRINT
+    &FORCES
+      FILENAME forces
+      &EACH
+        MD 1
+      &END EACH
+    &END FORCES
+  &END PRINT
+  &SUBSYS
+    &PRINT
+      &CELL ON
+      &END CELL
+    &END PRINT
+    &TOPOLOGY
+      COORD_FILE_NAME adsorbate_structure.xyz
+      COORD_FILE_FORMAT XYZ
+      &CENTER_COORDINATES T
+      &END CENTER_COORDINATES
+    &END TOPOLOGY
+    &CELL
+      ABC [angstrom] 20 20 20
+      PERIODIC NONE
+    &END CELL
+    &KIND S
+      POTENTIAL GTH-PBE-q6
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Au
+      POTENTIAL GTH-PBE-q11
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND H
+      POTENTIAL GTH-PBE-q1
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Pt
+      POTENTIAL GTH-PBE-q18
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Y
+      POTENTIAL GTH-PBE-q11
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Zr
+      POTENTIAL GTH-PBE-q12
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Nb
+      POTENTIAL GTH-PBE-q13
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Mo
+      POTENTIAL GTH-PBE-q14
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Tc
+      POTENTIAL GTH-PBE-q15
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Fe
+      POTENTIAL GTH-PBE-q16
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Co
+      POTENTIAL GTH-PBE-q17
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Ni
+      POTENTIAL GTH-PBE-q18
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Cu
+      POTENTIAL GTH-PBE-q11
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+    &KIND Zn
+      POTENTIAL GTH-PBE-q12
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+    &END KIND
+  &END SUBSYS
+  &DFT
+    POTENTIAL_FILE_NAME POTENTIAL
+    UKS 
+    BASIS_SET_FILE_NAME BASIS_MOLOPT
+    &POISSON
+      PERIODIC NONE
+      POISSON_SOLVER WAVELET
+    &END POISSON
+    &QS
+      MAP_CONSISTENT 
+      EXTRAPOLATION ASPC
+      EXTRAPOLATION_ORDER 4
+      METHOD GPW
+      EPS_DEFAULT 1.0E-12
+    &END QS
+    &MGRID
+      NGRIDS 4
+      REL_CUTOFF 30
+      CUTOFF 300
+    &END MGRID
+    &PRINT
+      &LOWDIN ON
+        FILENAME lowdin
+        &EACH
+          MD 1
+        &END EACH
+      &END LOWDIN
+      &PDOS
+        LOG_PRINT_KEY TRUE
+        APPEND 
+        FILENAME dosfile
+        NLUMO -1
+        COMPONENTS .FALSE.
+      &END PDOS
+    &END PRINT
+    &XC
+      &VDW_POTENTIAL
+        POTENTIAL_TYPE PAIR_POTENTIAL
+        &PAIR_POTENTIAL
+          LONG_RANGE_CORRECTION .TRUE.
+          TYPE DFTD3(BJ)
+          CALCULATE_C9_TERM .TRUE.
+          REFERENCE_FUNCTIONAL PBE
+          REFERENCE_C9_TERM .TRUE.
+          PARAMETER_FILE_NAME dftd3.dat
+        &END PAIR_POTENTIAL
+      &END VDW_POTENTIAL
+      &XC_GRID
+        XC_SMOOTH_RHO NONE
+        XC_DERIV SPLINE2
+      &END XC_GRID
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+    &END XC
+    &SCF
+      EPS_LUMO 0.000001
+      CHOLESKY INVERSE_DBCSR
+      MAX_SCF 1
+      EPS_SCF 1.0E-6
+      SCF_GUESS RESTART
+      ADDED_MOS 200
+      MAX_ITER_LUMO 10000
+      &SMEAR ON
+        ELECTRONIC_TEMPERATURE [K] 300
+        METHOD FERMI_DIRAC
+      &END SMEAR
+      &PRINT
+        &RESTART_HISTORY OFF
+        &END RESTART_HISTORY
+        &RESTART LOW
+          BACKUP_COPIES 0
+        &END RESTART
+      &END PRINT
+      &DIAGONALIZATION
+        ALGORITHM STANDARD
+      &END DIAGONALIZATION
+      &OUTER_SCF
+        EPS_SCF 1.0E-6
+        MAX_SCF 1
+      &END OUTER_SCF
+      &MIXING
+        NBUFFER 8
+        METHOD BROYDEN_MIXING
+        BETA 1.5
+        ALPHA 0.1
+      &END MIXING
+    &END SCF
+  &END DFT
+&END FORCE_EVAL
diff --git a/regtests/cp2k_2.6.2/geo_opt/max_steps/unittest.out b/regtests/cp2k_2.6.2/geo_opt/max_steps/unittest.out
new file mode 100644
index 0000000..6203e38
--- /dev/null
+++ b/regtests/cp2k_2.6.2/geo_opt/max_steps/unittest.out
@@ -0,0 +1,2720 @@
+ DBCSR| Multiplication driver                                               XSMM
+ DBCSR| Multrec recursion limit                                              512
+ DBCSR| Multiplication stack size                                           1000
+ DBCSR| Maximum elements for images                                    UNLIMITED
+ DBCSR| Multiplicative factor virtual images                                   1
+ DBCSR| Randmat seed                                                    12341313
+ DBCSR| Multiplication size stacks                                             3
+ DBCSR| Number of 3D layers                                               SINGLE
+ DBCSR| Use MPI memory allocation                                              T
+ DBCSR| Use RMA algorithm                                                      F
+ DBCSR| Use Communication thread                                               T
+ DBCSR| Communication thread load                                             87
+
+
+  **** **** ******  **  PROGRAM STARTED AT               2018-12-21 17:06:13.060
+ ***** ** ***  *** **   PROGRAM STARTED ON                                  c579
+ **    ****   ******    PROGRAM STARTED BY                              jagermar
+ ***** **    ** ** **   PROGRAM PROCESS ID                                 24081
+  **** **  *******  **  PROGRAM STARTED IN /homeappl/home/jagermar/programs/crit
+                                           catworks/tests/dummy_db/output/cp2k_c
+                                           alculations/cp2k_run_id_86
+
+ CP2K| version string:                                          CP2K version 4.1
+ CP2K| source code revision number:                                    svn:17462
+ CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm
+ CP2K| is freely available from                            https://www.cp2k.org/
+ CP2K| Program compiled at                          Fri Jan 13 16:26:59 EET 2017
+ CP2K| Program compiled on                                   taito-login3.csc.fi
+ CP2K| Program compiled for                                   taito_gcc_xsmm_hsw
+ CP2K| Data directory path                                  /appl/chem/cp2k/data
+ CP2K| Input file name                                                  gopt.inp
+
+ GLOBAL| Force Environment number                                              1
+ GLOBAL| Basis set file name                                        BASIS_MOLOPT
+ GLOBAL| Potential file name                                           POTENTIAL
+ GLOBAL| MM Potential file name                                     MM_POTENTIAL
+ GLOBAL| Coordinate file name                            adsorbate_structure.xyz
+ GLOBAL| Method name                                                        CP2K
+ GLOBAL| Project name                                                       gopt
+ GLOBAL| Preferred FFT library                                             FFTSG
+ GLOBAL| Preferred diagonalization lib.                                       SL
+ GLOBAL| Run type                                                        GEO_OPT
+ GLOBAL| All-to-all communication in single precision                          F
+ GLOBAL| FFTs using library dependent lengths                                  T
+ GLOBAL| Global print level                                               MEDIUM
+ GLOBAL| Total number of message passing processes                            48
+ GLOBAL| Number of threads for this process                                    1
+ GLOBAL| This output is from process                                           0
+ GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz
+
+ MEMORY| system memory details [Kb]
+ MEMORY|                        rank 0           min           max       average
+ MEMORY| MemTotal            132170692     132170692     132170736     132170714
+ MEMORY| MemFree             105286056     105286056     120275356     112780706
+ MEMORY| Buffers                235748        217856        235748        226802
+ MEMORY| Cached               16928296       5237588      16928296      11082942
+ MEMORY| Slab                  6353524       3120412       6353524       4736968
+ MEMORY| SReclaimable           268748        177356        268748        223052
+ MEMORY| MemLikelyFree       122718848     122718848     125908156     124313502
+
+
+ *** Fundamental physical constants (SI units) ***
+
+ *** Literature: B. J. Mohr and B. N. Taylor,
+ ***             CODATA recommended values of the fundamental physical
+ ***             constants: 2006, Web Version 5.1
+ ***             http://physics.nist.gov/constants
+
+ Speed of light in vacuum [m/s]                             2.99792458000000E+08
+ Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
+ Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
+ Planck constant (h) [J*s]                                  6.62606896000000E-34
+ Planck constant (h-bar) [J*s]                              1.05457162825177E-34
+ Elementary charge [C]                                      1.60217648700000E-19
+ Electron mass [kg]                                         9.10938215000000E-31
+ Electron g factor [ ]                                     -2.00231930436220E+00
+ Proton mass [kg]                                           1.67262163700000E-27
+ Fine-structure constant                                    7.29735253760000E-03
+ Rydberg constant [1/m]                                     1.09737315685270E+07
+ Avogadro constant [1/mol]                                  6.02214179000000E+23
+ Boltzmann constant [J/K]                                   1.38065040000000E-23
+ Atomic mass unit [kg]                                      1.66053878200000E-27
+ Bohr radius [m]                                            5.29177208590000E-11
+
+ *** Conversion factors ***
+
+ [u] -> [a.u.]                                              1.82288848426455E+03
+ [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
+ [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
+ [a.u.] -> [s]                                              2.41888432650478E-17
+ [a.u.] -> [fs]                                             2.41888432650478E-02
+ [a.u.] -> [J]                                              4.35974393937059E-18
+ [a.u.] -> [N]                                              8.23872205491840E-08
+ [a.u.] -> [K]                                              3.15774647902944E+05
+ [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
+ [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
+ [a.u.] -> [Pa]                                             2.94210107994716E+13
+ [a.u.] -> [bar]                                            2.94210107994716E+08
+ [a.u.] -> [atm]                                            2.90362800883016E+08
+ [a.u.] -> [eV]                                             2.72113838565563E+01
+ [a.u.] -> [Hz]                                             6.57968392072181E+15
+ [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
+ [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
+
+
+ CELL_TOP| Volume [angstrom^3]:                                         8000.000
+ CELL_TOP| Vector a [angstrom    20.000     0.000     0.000    |a| =      20.000
+ CELL_TOP| Vector b [angstrom     0.000    20.000     0.000    |b| =      20.000
+ CELL_TOP| Vector c [angstrom     0.000     0.000    20.000    |c| =      20.000
+ CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
+ CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
+ CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
+ CELL_TOP| Numerically orthorhombic:                                         YES
+
+ GENERATE|  Preliminary Number of Bonds generated:                             0
+ GENERATE|  Achieved consistency in connectivity generation.
+
+ CELL| Volume [angstrom^3]:                                             8000.000
+ CELL| Vector a [angstrom]:      20.000     0.000     0.000    |a| =      20.000
+ CELL| Vector b [angstrom]:       0.000    20.000     0.000    |b| =      20.000
+ CELL| Vector c [angstrom]:       0.000     0.000    20.000    |c| =      20.000
+ CELL| Angle (b,c), alpha [degree]:                                       90.000
+ CELL| Angle (a,c), beta  [degree]:                                       90.000
+ CELL| Angle (a,b), gamma [degree]:                                       90.000
+ CELL| Numerically orthorhombic:                                             YES
+
+ CELL_REF| Volume [angstrom^3]:                                         8000.000
+ CELL_REF| Vector a [angstrom    20.000     0.000     0.000    |a| =      20.000
+ CELL_REF| Vector b [angstrom     0.000    20.000     0.000    |b| =      20.000
+ CELL_REF| Vector c [angstrom     0.000     0.000    20.000    |c| =      20.000
+ CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
+ CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
+ CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
+ CELL_REF| Numerically orthorhombic:                                         YES
+
+ *******************************************************************************
+ *******************************************************************************
+ **                                                                           **
+ **     #####                         ##              ##                      **
+ **    ##   ##            ##          ##              ##                      **
+ **   ##     ##                       ##            ######                    **
+ **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
+ **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
+ **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
+ **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
+ **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
+ **           ##                                                    ##        **
+ **                                                                           **
+ **                                                ... make the atoms dance   **
+ **                                                                           **
+ **            Copyright (C) by CP2K developers group (2000 - 2016)           **
+ **                                                                           **
+ *******************************************************************************
+
+ DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
+ DFT| Multiplicity                                                             1
+ DFT| Number of spin states                                                    2
+ DFT| Charge                                                                   0
+ DFT| Self-interaction correction (SIC)                                       NO
+ DFT| Cutoffs: density                                              1.000000E-10
+ DFT|          gradient                                             1.000000E-10
+ DFT|          tau                                                  1.000000E-10
+ DFT|          cutoff_smoothing_range                               0.000000E+00
+ DFT| XC density smoothing                                                  NONE
+ DFT| XC derivatives                                                     SPLINE2
+ FUNCTIONAL| ROUTINE=NEW
+ FUNCTIONAL| PBE:
+ FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
+ FUNCTIONAL|  pp. 3865-3868, (1996){spin polarized}
+ vdW POTENTIAL|                                                   Pair Potential
+ vdW POTENTIAL|          DFT-D3 (Version 3.1)
+ vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
+ vdW POTENTIAL|          BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)
+ vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
+ vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
+ vdW POTENTIAL|          a1 Damping Factor:                               0.4289
+ vdW POTENTIAL|          s8 Scaling Factor:                               0.7875
+ vdW POTENTIAL|          a2 Damping Factor:                               4.4407
+ vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05
+
+ QS| Method:                                                                 GPW
+ QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
+ QS| Number of grid levels:                                                    4
+ QS| Density cutoff [a.u.]:                                                150.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level                               150.0
+ QS|                           2) grid level                                50.0
+ QS|                           3) grid level                                16.7
+ QS|                           4) grid level                                 5.6
+ QS| Grid level progression factor:                                          3.0
+ QS| Relative density cutoff [a.u.]:                                        15.0
+ QS| Consistent realspace mapping and integration
+ QS| Interaction thresholds: eps_pgf_orb:                                1.0E-06
+ QS|                         eps_filter_matrix:                          0.0E+00
+ QS|                         eps_core_charge:                            1.0E-14
+ QS|                         eps_rho_gspace:                             1.0E-12
+ QS|                         eps_rho_rspace:                             1.0E-12
+ QS|                         eps_gvg_rspace:                             1.0E-06
+ QS|                         eps_ppl:                                    1.0E-02
+ QS|                         eps_ppnl:                                   1.0E-08
+
+
+ ATOMIC KIND INFORMATION
+
+  1. Atomic kind: Cu                                    Number of atoms:      55
+
+     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH
+
+       Number of orbital shell sets:                                           1
+       Number of orbital shells:                                               7
+       Number of primitive Cartesian functions:                                6
+       Number of Cartesian basis functions:                                   30
+       Number of spherical basis functions:                                   25
+       Norm type:                                                              2
+
+       Normalised Cartesian orbitals:
+
+                        Set   Shell   Orbital            Exponent    Coefficient
+
+                          1       1    2s                5.804051       0.045596
+                                                         2.947778      -0.139279
+                                                         1.271621       0.214572
+                                                         0.517174       0.085605
+                                                         0.198007      -0.138200
+                                                         0.061684      -0.053295
+
+                          1       2    3s                5.804051       0.130403
+                                                         2.947778      -0.161341
+                                                         1.271621      -0.101039
+                                                         0.517174      -0.345250
+                                                         0.198007       0.499925
+                                                         0.061684      -0.162382
+
+                          1       3    3px               5.804051      -0.066551
+                                                         2.947778       0.111915
+                                                         1.271621      -0.204459
+                                                         0.517174       0.040237
+                                                         0.198007       0.099394
+                                                         0.061684       0.024283
+                          1       3    3py               5.804051      -0.066551
+                                                         2.947778       0.111915
+                                                         1.271621      -0.204459
+                                                         0.517174       0.040237
+                                                         0.198007       0.099394
+                                                         0.061684       0.024283
+                          1       3    3pz               5.804051      -0.066551
+                                                         2.947778       0.111915
+                                                         1.271621      -0.204459
+                                                         0.517174       0.040237
+                                                         0.198007       0.099394
+                                                         0.061684       0.024283
+
+                          1       4    4px               5.804051      -0.329266
+                                                         2.947778       0.140173
+                                                         1.271621       0.545791
+                                                         0.517174       0.280404
+                                                         0.198007      -0.321326
+                                                         0.061684       0.055470
+                          1       4    4py               5.804051      -0.329266
+                                                         2.947778       0.140173
+                                                         1.271621       0.545791
+                                                         0.517174       0.280404
+                                                         0.198007      -0.321326
+                                                         0.061684       0.055470
+                          1       4    4pz               5.804051      -0.329266
+                                                         2.947778       0.140173
+                                                         1.271621       0.545791
+                                                         0.517174       0.280404
+                                                         0.198007      -0.321326
+                                                         0.061684       0.055470
+
+                          1       5    4dx2              5.804051       9.381621
+                                                         2.947778       3.660256
+                                                         1.271621       0.792510
+                                                         0.517174       0.128389
+                                                         0.198007       0.013938
+                                                         0.061684       0.000367
+                          1       5    4dxy              5.804051      16.249444
+                                                         2.947778       6.339749
+                                                         1.271621       1.372667
+                                                         0.517174       0.222377
+                                                         0.198007       0.024141
+                                                         0.061684       0.000636
+                          1       5    4dxz              5.804051      16.249444
+                                                         2.947778       6.339749
+                                                         1.271621       1.372667
+                                                         0.517174       0.222377
+                                                         0.198007       0.024141
+                                                         0.061684       0.000636
+                          1       5    4dy2              5.804051       9.381621
+                                                         2.947778       3.660256
+                                                         1.271621       0.792510
+                                                         0.517174       0.128389
+                                                         0.198007       0.013938
+                                                         0.061684       0.000367
+                          1       5    4dyz              5.804051      16.249444
+                                                         2.947778       6.339749
+                                                         1.271621       1.372667
+                                                         0.517174       0.222377
+                                                         0.198007       0.024141
+                                                         0.061684       0.000636
+                          1       5    4dz2              5.804051       9.381621
+                                                         2.947778       3.660256
+                                                         1.271621       0.792510
+                                                         0.517174       0.128389
+                                                         0.198007       0.013938
+                                                         0.061684       0.000367
+
+                          1       6    5dx2              5.804051      -3.189865
+                                                         2.947778      -1.988097
+                                                         1.271621      -0.492759
+                                                         0.517174       0.080183
+                                                         0.198007       0.017863
+                                                         0.061684       0.009947
+                          1       6    5dxy              5.804051      -5.525009
+                                                         2.947778      -3.443486
+                                                         1.271621      -0.853484
+                                                         0.517174       0.138882
+                                                         0.198007       0.030940
+                                                         0.061684       0.017228
+                          1       6    5dxz              5.804051      -5.525009
+                                                         2.947778      -3.443486
+                                                         1.271621      -0.853484
+                                                         0.517174       0.138882
+                                                         0.198007       0.030940
+                                                         0.061684       0.017228
+                          1       6    5dy2              5.804051      -3.189865
+                                                         2.947778      -1.988097
+                                                         1.271621      -0.492759
+                                                         0.517174       0.080183
+                                                         0.198007       0.017863
+                                                         0.061684       0.009947
+                          1       6    5dyz              5.804051      -5.525009
+                                                         2.947778      -3.443486
+                                                         1.271621      -0.853484
+                                                         0.517174       0.138882
+                                                         0.198007       0.030940
+                                                         0.061684       0.017228
+                          1       6    5dz2              5.804051      -3.189865
+                                                         2.947778      -1.988097
+                                                         1.271621      -0.492759
+                                                         0.517174       0.080183
+                                                         0.198007       0.017863
+                                                         0.061684       0.009947
+
+                          1       7    5fx3              5.804051      -1.183361
+                                                         2.947778       0.859927
+                                                         1.271621      -0.674185
+                                                         0.517174      -0.156063
+                                                         0.198007      -0.018231
+                                                         0.061684       0.001772
+                          1       7    5fx2y             5.804051      -2.646075
+                                                         2.947778       1.922855
+                                                         1.271621      -1.507524
+                                                         0.517174      -0.348968
+                                                         0.198007      -0.040766
+                                                         0.061684       0.003961
+                          1       7    5fx2z             5.804051      -2.646075
+                                                         2.947778       1.922855
+                                                         1.271621      -1.507524
+                                                         0.517174      -0.348968
+                                                         0.198007      -0.040766
+                                                         0.061684       0.003961
+                          1       7    5fxy2             5.804051      -2.646075
+                                                         2.947778       1.922855
+                                                         1.271621      -1.507524
+                                                         0.517174      -0.348968
+                                                         0.198007      -0.040766
+                                                         0.061684       0.003961
+                          1       7    5fxyz             5.804051      -4.583137
+                                                         2.947778       3.330483
+                                                         1.271621      -2.611108
+                                                         0.517174      -0.604431
+                                                         0.198007      -0.070608
+                                                         0.061684       0.006861
+                          1       7    5fxz2             5.804051      -2.646075
+                                                         2.947778       1.922855
+                                                         1.271621      -1.507524
+                                                         0.517174      -0.348968
+                                                         0.198007      -0.040766
+                                                         0.061684       0.003961
+                          1       7    5fy3              5.804051      -1.183361
+                                                         2.947778       0.859927
+                                                         1.271621      -0.674185
+                                                         0.517174      -0.156063
+                                                         0.198007      -0.018231
+                                                         0.061684       0.001772
+                          1       7    5fy2z             5.804051      -2.646075
+                                                         2.947778       1.922855
+                                                         1.271621      -1.507524
+                                                         0.517174      -0.348968
+                                                         0.198007      -0.040766
+                                                         0.061684       0.003961
+                          1       7    5fyz2             5.804051      -2.646075
+                                                         2.947778       1.922855
+                                                         1.271621      -1.507524
+                                                         0.517174      -0.348968
+                                                         0.198007      -0.040766
+                                                         0.061684       0.003961
+                          1       7    5fz3              5.804051      -1.183361
+                                                         2.947778       0.859927
+                                                         1.271621      -0.674185
+                                                         0.517174      -0.156063
+                                                         0.198007      -0.018231
+                                                         0.061684       0.001772
+
+     Potential information for                                       GTH-PBE-q11
+
+       Description:                       Goedecker-Teter-Hutter pseudopotential
+                                           Goedecker et al., PRB 54, 1703 (1996)
+                                          Hartwigsen et al., PRB 58, 3641 (1998)
+                                                      Krack, TCA 114, 145 (2005)
+
+       Gaussian exponent of the core charge distribution:               1.779993
+       Electronic configuration (s p d ...):                           1   0  10
+
+       Parameters of the local part of the GTH pseudopotential:
+
+                          rloc        C1          C2          C3          C4
+                        0.530000
+
+       Parameters of the non-local part of the GTH pseudopotential:
+
+                   l      r(l)      h(i,j,l)
+
+                   0    0.431355    9.693805   -6.470165    1.935952
+                                   -6.470165   11.501774   -4.998607
+                                    1.935952   -4.998607    3.967521
+                   1    0.561392    2.545473   -0.784636
+                                   -0.784636    0.928394
+                   2    0.264555  -12.828614
+
+  2. Atomic kind: H                                     Number of atoms:       1
+
+     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH
+
+       Number of orbital shell sets:                                           1
+       Number of orbital shells:                                               3
+       Number of primitive Cartesian functions:                                5
+       Number of Cartesian basis functions:                                    5
+       Number of spherical basis functions:                                    5
+       Norm type:                                                              2
+
+       Normalised Cartesian orbitals:
+
+                        Set   Shell   Orbital            Exponent    Coefficient
+
+                          1       1    2s               10.068468      -0.133023
+                                                         2.680223      -0.177618
+                                                         0.791502      -0.258419
+                                                         0.239116      -0.107525
+                                                         0.082193      -0.014019
+
+                          1       2    3s               10.068468       0.344673
+                                                         2.680223       1.819821
+                                                         0.791502      -0.999069
+                                                         0.239116       0.017430
+                                                         0.082193       0.082660
+
+                          1       3    3px              10.068468       0.155326
+                                                         2.680223       0.367157
+                                                         0.791502       0.311480
+                                                         0.239116       0.080105
+                                                         0.082193       0.033440
+                          1       3    3py              10.068468       0.155326
+                                                         2.680223       0.367157
+                                                         0.791502       0.311480
+                                                         0.239116       0.080105
+                                                         0.082193       0.033440
+                          1       3    3pz              10.068468       0.155326
+                                                         2.680223       0.367157
+                                                         0.791502       0.311480
+                                                         0.239116       0.080105
+                                                         0.082193       0.033440
+
+     Potential information for                                        GTH-PBE-q1
+
+       Description:                       Goedecker-Teter-Hutter pseudopotential
+                                           Goedecker et al., PRB 54, 1703 (1996)
+                                          Hartwigsen et al., PRB 58, 3641 (1998)
+                                                      Krack, TCA 114, 145 (2005)
+
+       Gaussian exponent of the core charge distribution:              12.500000
+       Electronic configuration (s p d ...):                                   1
+
+       Parameters of the local part of the GTH pseudopotential:
+
+                          rloc        C1          C2          C3          C4
+                        0.200000   -4.178900    0.724463
+
+
+ MOLECULE KIND INFORMATION
+
+
+ All atoms are their own molecule, skipping detailed information
+
+
+ TOTAL NUMBERS AND MAXIMUM NUMBERS
+
+  Total number of            - Atomic kinds:                                   2
+                             - Atoms:                                         56
+                             - Shell sets:                                    56
+                             - Shells:                                       388
+                             - Primitive Cartesian functions:                335
+                             - Cartesian basis functions:                   1655
+                             - Spherical basis functions:                   1380
+
+  Maximum angular momentum of- Orbital basis functions:                        3
+                             - Local part of the GTH pseudopotential:          2
+                             - Non-local part of the GTH pseudopotential:      4
+
+
+ MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom
+
+  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass
+
+       1     1 Cu  29    9.999868    9.999988   10.149078     11.00      63.5460
+       2     1 Cu  29   10.002086    9.989784   12.571305     11.00      63.5460
+       3     1 Cu  29   10.006112    9.993748   14.948079     11.00      63.5460
+       4     1 Cu  29   11.793931    8.680566   13.726530     11.00      63.5460
+       5     1 Cu  29   11.759022    8.726374   11.232219     11.00      63.5460
+       6     1 Cu  29   11.758388   11.271960   11.226152     11.00      63.5460
+       7     1 Cu  29    9.334811   12.065740   11.225042     11.00      63.5460
+       8     1 Cu  29    7.828991   10.003443   11.226629     11.00      63.5460
+       9     1 Cu  29    9.333301    7.933841   11.232487     11.00      63.5460
+      10     1 Cu  29   10.665027    7.934285    9.073025     11.00      63.5460
+      11     1 Cu  29   12.170756    9.996772    9.071632     11.00      63.5460
+      12     1 Cu  29   10.666495   12.066144    9.065675     11.00      63.5460
+      13     1 Cu  29    8.240556   11.273591    9.066023     11.00      63.5460
+      14     1 Cu  29    8.241262    8.727989    9.072154     11.00      63.5460
+      15     1 Cu  29    9.997754   10.010136    7.727018     11.00      63.5460
+      16     1 Cu  29   13.474612    7.466782   12.289300     11.00      63.5460
+      17     1 Cu  29   13.474963   12.526002   12.286566     11.00      63.5460
+      18     1 Cu  29    8.673956   14.078014   12.291903     11.00      63.5460
+      19     1 Cu  29    5.712722   10.004192   12.292212     11.00      63.5460
+      20     1 Cu  29    8.669003    5.919411   12.291280     11.00      63.5460
+      21     1 Cu  29   11.326108    5.922129    8.006063     11.00      63.5460
+      22     1 Cu  29   14.287278    9.996082    8.005896     11.00      63.5460
+      23     1 Cu  29   11.330794   14.080508    8.006670     11.00      63.5460
+      24     1 Cu  29    6.525186   12.533168    8.008622     11.00      63.5460
+      25     1 Cu  29    6.524817    7.473853    8.011557     11.00      63.5460
+      26     1 Cu  29    9.993693   10.006062    5.350113     11.00      63.5460
+      27     1 Cu  29   11.799698   11.272627   13.703499     11.00      63.5460
+      28     1 Cu  29    9.332068   12.083660   13.704540     11.00      63.5460
+      29     1 Cu  29    7.799969    9.997414   13.723749     11.00      63.5460
+      30     1 Cu  29    9.331918    7.883921   13.732410     11.00      63.5460
+      31     1 Cu  29   13.587317    9.994702   12.348787     11.00      63.5460
+      32     1 Cu  29   11.106795    6.598040   12.350019     11.00      63.5460
+      33     1 Cu  29   12.465676    6.598458   10.148357     11.00      63.5460
+      34     1 Cu  29   13.998611    8.681410   10.145101     11.00      63.5460
+      35     1 Cu  29   11.114586   13.397322   12.350209     11.00      63.5460
+      36     1 Cu  29   13.999482   11.281259   10.150556     11.00      63.5460
+      37     1 Cu  29   12.470031   13.396450   10.147390     11.00      63.5460
+      38     1 Cu  29    7.122717   12.096573   12.352007     11.00      63.5460
+      39     1 Cu  29    9.999520   14.203392   10.147997     11.00      63.5460
+      40     1 Cu  29    7.534235   13.401667   10.149509     11.00      63.5460
+      41     1 Cu  29    7.124646    7.913829   12.353656     11.00      63.5460
+      42     1 Cu  29    6.001196   11.318693   10.152919     11.00      63.5460
+      43     1 Cu  29    6.000328    8.718850   10.147512     11.00      63.5460
+      44     1 Cu  29    7.529830    6.603487   10.150626     11.00      63.5460
+      45     1 Cu  29   10.000380    5.796608   10.149950     11.00      63.5460
+      46     1 Cu  29   12.877121    7.904753    7.945866     11.00      63.5460
+      47     1 Cu  29    8.885353    6.602601    7.947823     11.00      63.5460
+      48     1 Cu  29   10.667785    7.915988    6.593560     11.00      63.5460
+      49     1 Cu  29   12.875204   12.086409    7.944366     11.00      63.5460
+      50     1 Cu  29   12.199847   10.002699    6.574634     11.00      63.5460
+      51     1 Cu  29    8.892892   13.401903    7.947959     11.00      63.5460
+      52     1 Cu  29   10.667920   12.115945    6.565857     11.00      63.5460
+      53     1 Cu  29    6.412393   10.005225    7.949184     11.00      63.5460
+      54     1 Cu  29    8.205860   11.319078    6.571711     11.00      63.5460
+      55     1 Cu  29    8.200189    8.727057    6.595301     11.00      63.5460
+      56     2 H    1    7.425572   11.885990    5.051921      1.00       1.0079
+
+
+
+
+ SCF PARAMETERS         Density guess:                                   RESTART
+                        --------------------------------------------------------
+                        max_scf:                                               1
+                        max_scf_history:                                       0
+                        max_diis:                                              4
+                        --------------------------------------------------------
+                        eps_scf:                                        1.00E-06
+                        eps_scf_history:                                0.00E+00
+                        eps_diis:                                       1.00E-01
+                        eps_eigval:                                     1.00E-05
+                        --------------------------------------------------------
+                        level_shift [a.u.]:                                 0.00
+                        added MOs                                       200  200
+                        --------------------------------------------------------
+                        Mixing method:                            BROYDEN_MIXING
+                                                charge density mixing in g-space
+                        --------------------------------------------------------
+                        Smear method:                                FERMI_DIRAC
+                        Electronic temperature [K]:                        300.0
+                        Electronic temperature [a.u.]:                  9.50E-04
+                        Accuracy threshold:                             1.00E-10
+                        --------------------------------------------------------
+                        Outer loop SCF in use
+                        No variables optimised in outer loop
+                        eps_scf                                         1.00E-06
+                        max_scf                                                1
+                        No outer loop optimization
+                        step_size                                       5.00E-01
+
+ PW_GRID| Information for grid number                                          1
+ PW_GRID| Grid distributed over                                    48 processors
+ PW_GRID| Real space group dimensions                                    48    1
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                    150.0
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1           -108     107                Points:         216
+ PW_GRID|   Bounds   2           -108     107                Points:         216
+ PW_GRID|   Bounds   3           -108     107                Points:         216
+ PW_GRID| Volume element (a.u.^3)  0.5357E-02     Volume (a.u.^3)     53986.6767
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                           209952.0      209952      209952
+ PW_GRID|   G-Rays                                 972.0         972         972
+ PW_GRID|   Real Space Points                   209952.0      233280      186624
+
+ PW_GRID| Information for grid number                                          2
+ PW_GRID| Grid distributed over                                    48 processors
+ PW_GRID| Real space group dimensions                                    48    1
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                     50.0
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1            -62      62                Points:         125
+ PW_GRID|   Bounds   2            -62      62                Points:         125
+ PW_GRID|   Bounds   3            -62      62                Points:         125
+ PW_GRID| Volume element (a.u.^3)  0.2764E-01     Volume (a.u.^3)     53986.6767
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                            40690.1       40875       40625
+ PW_GRID|   G-Rays                                 325.5         327         325
+ PW_GRID|   Real Space Points                    40690.1       46875       31250
+
+ PW_GRID| Information for grid number                                          3
+ PW_GRID| Grid distributed over                                    48 processors
+ PW_GRID| Real space group dimensions                                    48    1
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                     16.7
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1            -36      35                Points:          72
+ PW_GRID|   Bounds   2            -36      35                Points:          72
+ PW_GRID|   Bounds   3            -36      35                Points:          72
+ PW_GRID| Volume element (a.u.^3)  0.1446         Volume (a.u.^3)     53986.6767
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                             7776.0        7920        7704
+ PW_GRID|   G-Rays                                 108.0         110         107
+ PW_GRID|   Real Space Points                     7776.0       10368        5184
+
+ PW_GRID| Information for grid number                                          4
+ PW_GRID| Grid distributed over                                    48 processors
+ PW_GRID| Real space group dimensions                                     6    8
+ PW_GRID| the grid is blocked:                                                NO
+ PW_GRID| Cutoff [a.u.]                                                      5.6
+ PW_GRID| spherical cutoff:                                                   NO
+ PW_GRID|   Bounds   1            -22      22                Points:          45
+ PW_GRID|   Bounds   2            -22      22                Points:          45
+ PW_GRID|   Bounds   3            -22      22                Points:          45
+ PW_GRID| Volume element (a.u.^3)  0.5924         Volume (a.u.^3)     53986.6767
+ PW_GRID| Grid span                                                    FULLSPACE
+ PW_GRID|   Distribution                         Average         Max         Min
+ PW_GRID|   G-Vectors                             1898.4        2115        1710
+ PW_GRID|   G-Rays                                  42.2          47          38
+ PW_GRID|   Real Space Points                     1898.4        2160        1575
+
+ POISSON| Solver                                                         WAVELET
+ POISSON| Wavelet| Scaling function                                           40
+ POISSON| Periodicity                                                       NONE
+
+ RS_GRID| Information for grid number                                          1
+ RS_GRID|   Bounds   1           -108     107                Points:         216
+ RS_GRID|   Bounds   2           -108     107                Points:         216
+ RS_GRID|   Bounds   3           -108     107                Points:         216
+ RS_GRID| Real space distribution over                                  3 groups
+ RS_GRID| Real space distribution along direction                              1
+ RS_GRID| Border size                                                         26
+ RS_GRID| Real space distribution over                                  4 groups
+ RS_GRID| Real space distribution along direction                              2
+ RS_GRID| Border size                                                         26
+ RS_GRID| Real space distribution over                                  4 groups
+ RS_GRID| Real space distribution along direction                              3
+ RS_GRID| Border size                                                         26
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                 124.0         124         124
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                 106.0         106         106
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                 106.0         106         106
+
+ RS_GRID| Information for grid number                                          2
+ RS_GRID|   Bounds   1            -62      62                Points:         125
+ RS_GRID|   Bounds   2            -62      62                Points:         125
+ RS_GRID|   Bounds   3            -62      62                Points:         125
+ RS_GRID| Real space distribution over                                  3 groups
+ RS_GRID| Real space distribution along direction                              1
+ RS_GRID| Border size                                                         20
+ RS_GRID| Real space distribution over                                  4 groups
+ RS_GRID| Real space distribution along direction                              2
+ RS_GRID| Border size                                                         20
+ RS_GRID| Real space distribution over                                  4 groups
+ RS_GRID| Real space distribution along direction                              3
+ RS_GRID| Border size                                                         20
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                  81.7          82          81
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                  71.2          72          71
+ RS_GRID|   Distribution                         Average         Max         Min
+ RS_GRID|   Planes                                  71.2          72          71
+
+ RS_GRID| Information for grid number                                          3
+ RS_GRID|   Bounds   1            -36      35                Points:          72
+ RS_GRID|   Bounds   2            -36      35                Points:          72
+ RS_GRID|   Bounds   3            -36      35                Points:          72
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size                                                           1
+
+ RS_GRID| Information for grid number                                          4
+ RS_GRID|   Bounds   1            -22      22                Points:          45
+ RS_GRID|   Bounds   2            -22      22                Points:          45
+ RS_GRID|   Bounds   3            -22      22                Points:          45
+ RS_GRID| Real space fully replicated
+ RS_GRID| Group size                                                           1
+
+ DISTRIBUTION OF THE PARTICLES (ROWS)
+              Process row      Number of particles         Number of matrix rows
+                        0                       14                            -1
+                        1                       15                            -1
+                        2                       14                            -1
+                        3                       13                            -1
+                      Sum                       56                            -1
+
+ DISTRIBUTION OF THE PARTICLES (COLUMNS)
+              Process col      Number of particles      Number of matrix columns
+                        0                        5                            -1
+                        1                        4                            -1
+                        2                        5                            -1
+                        3                        5                            -1
+                        4                        5                            -1
+                        5                        5                            -1
+                        6                        5                            -1
+                        7                        5                            -1
+                        8                        4                            -1
+                        9                        4                            -1
+                       10                        4                            -1
+                       11                        5                            -1
+                      Sum                       56                            -1
+
+ *******************************************************************************
+ ***                     STARTING GEOMETRY OPTIMIZATION                      ***
+ ***                                   BFGS                                  ***
+ *******************************************************************************
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+              Total number of particle pairs:                               1596
+              Total number of matrix elements:                            969400
+              Average number of particle pairs:                               34
+              Maximum number of particle pairs:                               41
+              Average number of matrix element:                            20196
+              Maximum number of matrix elements:                           25625
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+              Number  of non-zero blocks:                                   1596
+              Percentage non-zero blocks:                                 100.00
+              Average number of blocks per CPU:                               34
+              Maximum number of blocks per CPU:                               41
+              Average number of matrix elements per CPU:                   20206
+              Maximum number of matrix elements per CPU:                   25635
+
+ Spin 1
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                303
+ Number of molecular orbitals:                                               503
+
+ Spin 2
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                303
+ Number of molecular orbitals:                                               503
+
+ Number of orbital functions:                                               1380
+ Number of independent orbital functions:                                   1380
+
+ Extrapolation method: initial_guess
+
+ *** WARNING in qs_initial_guess.F:262 :: User requested to restart the    ***
+ *** wavefunction from the file named: gopt-RESTART.wfn. This file does    ***
+ *** not exist. Please check the existence of the file or change properly  ***
+ *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
+ *** using ATOMIC GUESS.                                                   ***
+
+
+ Atomic guess: The first density matrix is obtained in terms of atomic orbitals
+               and electronic configurations assigned to each atomic kind
+
+ Spin 1
+
+ Guess for atomic kind: Cu
+
+ Electronic structure
+    Total number of core electrons                                         18.00
+    Total number of valence electrons                                      11.00
+    Total number of electrons                                              29.00
+    Multiplicity                                                   not specified
+    S   [  2.00  2.00  2.00] 1.00
+    P   [  6.00  6.00]
+    D     10.00
+
+
+ *******************************************************************************
+                  Iteration          Convergence                     Energy [au]
+ *******************************************************************************
+                          1         1.34628                     -47.026614018559
+                          2         18.7151                     -34.210324963570
+                          3         5.09582                     -46.669499324698
+                          4        0.374284                     -47.674645733903
+                          5        0.427710                     -47.678202772581
+                          6        0.222679                     -47.687066085570
+                          7        0.886961E-02                 -47.690485224550
+                          8        0.122938                     -47.689443403488
+                          9        0.163195E-02                 -47.690623675365
+                         10        0.461023E-02                 -47.690622278001
+                         11        0.244097E-02                 -47.690623427448
+                         12        0.760967E-04                 -47.690623875160
+                         13        0.592769E-04                 -47.690623875331
+                         14        0.185543E-06                 -47.690623875596
+
+ Energy components [Hartree]           Total Energy ::          -47.690623875596
+                                        Band Energy ::           -1.733901985829
+                                     Kinetic Energy ::           70.782180775588
+                                   Potential Energy ::         -118.472804651184
+                                      Virial (-V/T) ::            1.673765958509
+                                        Core Energy ::          -88.493777294115
+                                          XC Energy ::           -7.514089005747
+                                     Coulomb Energy ::           48.317242424266
+                       Total Pseudopotential Energy ::         -159.367714000828
+                       Local Pseudopotential Energy ::         -110.592889348310
+                    Nonlocal Pseudopotential Energy ::          -48.774824652518
+                                        Confinement ::            0.917559311252
+
+ Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
+
+                       1     0          1.000      -0.138206           -3.760775
+
+                       1     2         10.000      -0.159570           -4.342110
+
+
+ Total Electron Density at R=0:                                         0.000061
+
+ Guess for atomic kind: H
+
+ Electronic structure
+    Total number of core electrons                                          0.00
+    Total number of valence electrons                                       1.00
+    Total number of electrons                                               1.00
+    Multiplicity                                                   not specified
+    S      1.00
+
+
+ *******************************************************************************
+                  Iteration          Convergence                     Energy [au]
+ *******************************************************************************
+                          1        0.250972E-02                  -0.375256815885
+                          2        0.570752E-04                  -0.375258666164
+                          3        0.832405E-09                  -0.375258667122
+
+ Energy components [Hartree]           Total Energy ::           -0.375258667122
+                                        Band Energy ::           -0.076317618391
+                                     Kinetic Energy ::            0.771356566341
+                                   Potential Energy ::           -1.146615233463
+                                      Virial (-V/T) ::            1.486491829455
+                                        Core Energy ::           -0.456090715790
+                                          XC Energy ::           -0.314218627334
+                                     Coulomb Energy ::            0.395050676003
+                       Total Pseudopotential Energy ::           -1.238482237174
+                       Local Pseudopotential Energy ::           -1.238482237174
+                    Nonlocal Pseudopotential Energy ::            0.000000000000
+                                        Confinement ::            0.110349550431
+
+ Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
+
+                       1     0          1.000      -0.076318           -2.076708
+
+
+ Total Electron Density at R=0:                                         0.425022
+ Re-scaling the density matrix to get the right number of electrons for spin 1
+                  # Electrons              Trace(P)               Scaling factor
+                          303               303.000                        1.000
+
+ Spin 2
+
+ Guess for atomic kind: Cu
+
+ Electronic structure
+    Total number of core electrons                                         18.00
+    Total number of valence electrons                                      11.00
+    Total number of electrons                                              29.00
+    Multiplicity                                                   not specified
+    S   [  2.00  2.00  2.00] 1.00
+    P   [  6.00  6.00]
+    D     10.00
+
+
+ *******************************************************************************
+                  Iteration          Convergence                     Energy [au]
+ *******************************************************************************
+                          1         1.34628                     -47.026614018559
+                          2         18.7151                     -34.210324963570
+                          3         5.09582                     -46.669499324698
+                          4        0.374284                     -47.674645733903
+                          5        0.427710                     -47.678202772581
+                          6        0.222679                     -47.687066085570
+                          7        0.886961E-02                 -47.690485224550
+                          8        0.122938                     -47.689443403488
+                          9        0.163195E-02                 -47.690623675365
+                         10        0.461023E-02                 -47.690622278001
+                         11        0.244097E-02                 -47.690623427448
+                         12        0.760967E-04                 -47.690623875160
+                         13        0.592769E-04                 -47.690623875331
+                         14        0.185543E-06                 -47.690623875596
+
+ Energy components [Hartree]           Total Energy ::          -47.690623875596
+                                        Band Energy ::           -1.733901985829
+                                     Kinetic Energy ::           70.782180775588
+                                   Potential Energy ::         -118.472804651184
+                                      Virial (-V/T) ::            1.673765958509
+                                        Core Energy ::          -88.493777294115
+                                          XC Energy ::           -7.514089005747
+                                     Coulomb Energy ::           48.317242424266
+                       Total Pseudopotential Energy ::         -159.367714000828
+                       Local Pseudopotential Energy ::         -110.592889348310
+                    Nonlocal Pseudopotential Energy ::          -48.774824652518
+                                        Confinement ::            0.917559311252
+
+ Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
+
+                       1     0          1.000      -0.138206           -3.760775
+
+                       1     2         10.000      -0.159570           -4.342110
+
+
+ Total Electron Density at R=0:                                         0.000061
+
+ Guess for atomic kind: H
+
+ Electronic structure
+    Total number of core electrons                                          0.00
+    Total number of valence electrons                                       1.00
+    Total number of electrons                                               1.00
+    Multiplicity                                                   not specified
+    S      1.00
+
+
+ *******************************************************************************
+                  Iteration          Convergence                     Energy [au]
+ *******************************************************************************
+                          1        0.250972E-02                  -0.375256815885
+                          2        0.570752E-04                  -0.375258666164
+                          3        0.832405E-09                  -0.375258667122
+
+ Energy components [Hartree]           Total Energy ::           -0.375258667122
+                                        Band Energy ::           -0.076317618391
+                                     Kinetic Energy ::            0.771356566341
+                                   Potential Energy ::           -1.146615233463
+                                      Virial (-V/T) ::            1.486491829455
+                                        Core Energy ::           -0.456090715790
+                                          XC Energy ::           -0.314218627334
+                                     Coulomb Energy ::            0.395050676003
+                       Total Pseudopotential Energy ::           -1.238482237174
+                       Local Pseudopotential Energy ::           -1.238482237174
+                    Nonlocal Pseudopotential Energy ::            0.000000000000
+                                        Confinement ::            0.110349550431
+
+ Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
+
+                       1     0          1.000      -0.076318           -2.076708
+
+
+ Total Electron Density at R=0:                                         0.425022
+ Re-scaling the density matrix to get the right number of electrons for spin 2
+                  # Electrons              Trace(P)               Scaling factor
+                          303               303.000                        1.000
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+  Step     Update method      Time    Convergence         Total energy    Change
+  ------------------------------------------------------------------------------
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -606.0000000009       -0.0000000009
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000017
+  Total charge density g-space grids:          -0.0000000017
+
+     1 NoMix/Diag. 0.10E+00    3.2     0.24755860     -2646.1864549406 -2.65E+03
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -606.0000000009       -0.0000000009
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000017
+  Total charge density g-space grids:          -0.0000000017
+
+  Overlap energy of the core charge distribution:               0.00000206903546
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                   1218.73957579057378
+  Hartree energy:                                             111.51632181488014
+  Exchange-correlation energy:                               -432.35897069587907
+  Dispersion energy:                                           -0.52038306378641
+  Electronic entropic energy:                                  -0.00372586158898
+  Fermi energy:                                                -0.14833205948587
+
+  Total energy:                                             -2646.18645494057273
+
+  outer SCF iter =    1 RMS gradient =   0.25E+00 energy =      -2646.1864549406
+
+  Trace(PS):                                  605.9999999997
+  Electronic density on regular grids:       -606.0000000007       -0.0000000007
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000014
+  Total charge density g-space grids:          -0.0000000014
+
+     1 NoMix/Diag. 0.10E+00    6.1     0.24631248     -2642.9964189974  3.19E+00
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -606.0000000007       -0.0000000007
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000014
+  Total charge density g-space grids:          -0.0000000014
+
+  Overlap energy of the core charge distribution:               0.00000206903546
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                   1149.37990444820684
+  Hartree energy:                                             161.10228347927134
+  Exchange-correlation energy:                               -409.39149921318017
+  Dispersion energy:                                           -0.52038306378641
+  Electronic entropic energy:                                  -0.00356885161000
+  Fermi energy:                                                -0.20563705665810
+
+  Total energy:                                             -2642.99641899743801
+
+  outer SCF iter =    2 RMS gradient =   0.25E+00 energy =      -2642.9964189974
+  outer SCF loop FAILED to converge after    2 iterations or    2 steps
+
+
+ *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
+
+
+   Calculate PDOS at iteration step                                  0
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_0 to gopt-dosfile-ALPHA_k1-1.pdos
+ Writing PDOS 1_0 to gopt-dosfile-ALPHA_k2-1.pdos
+
+   Calculate PDOS at iteration step                                  0
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_0 to gopt-dosfile-BETA_k1-1.pdos
+ Writing PDOS 1_0 to gopt-dosfile-BETA_k2-1.pdos
+
+  Integrated absolute spin density  :                               0.0000000000
+  WARNING: S**2 computation does not yet treat fractional occupied orbitals
+
+ !-----------------------------------------------------------------------------!
+                     Mulliken Population Analysis
+
+ #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
+       1     Cu       1         5.407439     5.407439     0.185121     0.000000
+       2     Cu       1         5.421436     5.421436     0.157128     0.000000
+       3     Cu       1         5.601216     5.601216    -0.202433     0.000000
+       4     Cu       1         5.551917     5.551917    -0.103834    -0.000000
+       5     Cu       1         5.421637     5.421637     0.156726     0.000000
+       6     Cu       1         5.424831     5.424831     0.150339     0.000000
+       7     Cu       1         5.418333     5.418333     0.163334     0.000000
+       8     Cu       1         5.419007     5.419007     0.161987    -0.000000
+       9     Cu       1         5.426298     5.426298     0.147404    -0.000000
+      10     Cu       1         5.419367     5.419367     0.161266    -0.000000
+      11     Cu       1         5.419625     5.419625     0.160750    -0.000000
+      12     Cu       1         5.422107     5.422107     0.155785     0.000000
+      13     Cu       1         5.435280     5.435280     0.129441    -0.000000
+      14     Cu       1         5.421009     5.421009     0.157982    -0.000000
+      15     Cu       1         5.439013     5.439013     0.121975    -0.000000
+      16     Cu       1         5.601543     5.601543    -0.203085     0.000000
+      17     Cu       1         5.587183     5.587183    -0.174367    -0.000000
+      18     Cu       1         5.564675     5.564675    -0.129349     0.000000
+      19     Cu       1         5.565127     5.565127    -0.130255     0.000000
+      20     Cu       1         5.583634     5.583634    -0.167268    -0.000000
+      21     Cu       1         5.566250     5.566250    -0.132500     0.000000
+      22     Cu       1         5.566591     5.566591    -0.133181    -0.000000
+      23     Cu       1         5.552513     5.552513    -0.105026    -0.000000
+      24     Cu       1         5.498623     5.498623     0.002754     0.000000
+      25     Cu       1         5.557215     5.557215    -0.114430    -0.000000
+      26     Cu       1         5.499325     5.499325     0.001349    -0.000000
+      27     Cu       1         5.537477     5.537477    -0.074954     0.000000
+      28     Cu       1         5.530236     5.530236    -0.060472     0.000000
+      29     Cu       1         5.529526     5.529526    -0.059053     0.000000
+      30     Cu       1         5.540189     5.540189    -0.080378    -0.000000
+      31     Cu       1         5.538739     5.538739    -0.077479    -0.000000
+      32     Cu       1         5.538279     5.538279    -0.076558    -0.000000
+      33     Cu       1         5.533560     5.533560    -0.067121     0.000000
+      34     Cu       1         5.535413     5.535413    -0.070827     0.000000
+      35     Cu       1         5.530582     5.530582    -0.061164    -0.000000
+      36     Cu       1         5.527742     5.527742    -0.055485     0.000000
+      37     Cu       1         5.534520     5.534520    -0.069041    -0.000000
+      38     Cu       1         5.523070     5.523070    -0.046141    -0.000000
+      39     Cu       1         5.503431     5.503431    -0.006862    -0.000000
+      40     Cu       1         5.494974     5.494974     0.010052    -0.000000
+      41     Cu       1         5.527662     5.527662    -0.055324     0.000000
+      42     Cu       1         5.496333     5.496333     0.007334    -0.000000
+      43     Cu       1         5.502759     5.502759    -0.005517    -0.000000
+      44     Cu       1         5.535224     5.535224    -0.070448     0.000000
+      45     Cu       1         5.528217     5.528217    -0.056434     0.000000
+      46     Cu       1         5.523836     5.523836    -0.047671    -0.000000
+      47     Cu       1         5.508685     5.508685    -0.017370    -0.000000
+      48     Cu       1         5.496057     5.496057     0.007886     0.000000
+      49     Cu       1         5.504297     5.504297    -0.008593    -0.000000
+      50     Cu       1         5.494045     5.494045     0.011910    -0.000000
+      51     Cu       1         5.467822     5.467822     0.064356     0.000000
+      52     Cu       1         5.471413     5.471413     0.057174    -0.000000
+      53     Cu       1         5.468403     5.468403     0.063195    -0.000000
+      54     Cu       1         5.627194     5.627194    -0.254389     0.000000
+      55     Cu       1         5.471322     5.471322     0.057356     0.000000
+      56     H        2         0.187798     0.187798     0.624403     0.000000
+ # Total charge and spin      303.000000   303.000000    -0.000000     0.000000
+
+ !-----------------------------------------------------------------------------!
+
+ !-----------------------------------------------------------------------------!
+                           Hirshfeld Charges
+
+  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
+      1       Cu     1      11.000    5.407   5.407           -0.000      0.187
+      2       Cu     1      11.000    5.396   5.396            0.000      0.207
+      3       Cu     1      11.000    5.640   5.640           -0.000     -0.281
+      4       Cu     1      11.000    5.543   5.543           -0.000     -0.087
+      5       Cu     1      11.000    5.396   5.396            0.000      0.208
+      6       Cu     1      11.000    5.399   5.399           -0.000      0.201
+      7       Cu     1      11.000    5.394   5.394           -0.000      0.213
+      8       Cu     1      11.000    5.395   5.395           -0.000      0.211
+      9       Cu     1      11.000    5.401   5.401           -0.000      0.198
+     10       Cu     1      11.000    5.395   5.395           -0.000      0.211
+     11       Cu     1      11.000    5.395   5.395           -0.000      0.210
+     12       Cu     1      11.000    5.401   5.401            0.000      0.197
+     13       Cu     1      11.000    5.407   5.407            0.000      0.186
+     14       Cu     1      11.000    5.400   5.400            0.000      0.200
+     15       Cu     1      11.000    5.411   5.411           -0.000      0.177
+     16       Cu     1      11.000    5.640   5.640           -0.000     -0.279
+     17       Cu     1      11.000    5.624   5.624            0.000     -0.248
+     18       Cu     1      11.000    5.604   5.604           -0.000     -0.209
+     19       Cu     1      11.000    5.605   5.605           -0.000     -0.209
+     20       Cu     1      11.000    5.620   5.620            0.000     -0.240
+     21       Cu     1      11.000    5.606   5.606           -0.000     -0.212
+     22       Cu     1      11.000    5.606   5.606            0.000     -0.213
+     23       Cu     1      11.000    5.594   5.594           -0.000     -0.189
+     24       Cu     1      11.000    5.528   5.528            0.000     -0.056
+     25       Cu     1      11.000    5.600   5.600            0.000     -0.199
+     26       Cu     1      11.000    5.529   5.529           -0.000     -0.059
+     27       Cu     1      11.000    5.532   5.532           -0.000     -0.064
+     28       Cu     1      11.000    5.524   5.524            0.000     -0.047
+     29       Cu     1      11.000    5.523   5.523           -0.000     -0.047
+     30       Cu     1      11.000    5.536   5.536            0.000     -0.073
+     31       Cu     1      11.000    5.534   5.534            0.000     -0.069
+     32       Cu     1      11.000    5.532   5.532           -0.000     -0.065
+     33       Cu     1      11.000    5.527   5.527            0.000     -0.053
+     34       Cu     1      11.000    5.530   5.530            0.000     -0.060
+     35       Cu     1      11.000    5.527   5.527           -0.000     -0.053
+     36       Cu     1      11.000    5.522   5.522           -0.000     -0.044
+     37       Cu     1      11.000    5.530   5.530            0.000     -0.060
+     38       Cu     1      11.000    5.519   5.519            0.000     -0.038
+     39       Cu     1      11.000    5.496   5.496           -0.000      0.008
+     40       Cu     1      11.000    5.490   5.490           -0.000      0.021
+     41       Cu     1      11.000    5.522   5.522           -0.000     -0.045
+     42       Cu     1      11.000    5.492   5.492           -0.000      0.016
+     43       Cu     1      11.000    5.495   5.495           -0.000      0.010
+     44       Cu     1      11.000    5.531   5.531           -0.000     -0.061
+     45       Cu     1      11.000    5.523   5.523           -0.000     -0.046
+     46       Cu     1      11.000    5.520   5.520            0.000     -0.040
+     47       Cu     1      11.000    5.502   5.502           -0.000     -0.004
+     48       Cu     1      11.000    5.491   5.491           -0.000      0.018
+     49       Cu     1      11.000    5.496   5.496           -0.000      0.007
+     50       Cu     1      11.000    5.489   5.489           -0.000      0.021
+     51       Cu     1      11.000    5.461   5.461            0.000      0.079
+     52       Cu     1      11.000    5.466   5.466           -0.000      0.068
+     53       Cu     1      11.000    5.463   5.463            0.000      0.074
+     54       Cu     1      11.000    5.591   5.591            0.000     -0.182
+     55       Cu     1      11.000    5.464   5.464           -0.000      0.071
+     56       H      2       1.000    0.234   0.234            0.000      0.531
+
+  Total Charge                                                            0.002
+ !-----------------------------------------------------------------------------!
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -606.0000000012       -0.0000000012
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000019
+  Total charge density g-space grids:          -0.0000000019
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -2633.974043701604387
+
+
+ --------  Informations at step =     0 ------------
+  Optimization Method        =                 BFGS
+  Total Energy               =     -2633.9740437016
+  Used time                  =               12.627
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP:      1
+ --------------------------
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+              Total number of particle pairs:                               1596
+              Total number of matrix elements:                            969400
+              Average number of particle pairs:                               34
+              Maximum number of particle pairs:                               41
+              Average number of matrix element:                            20196
+              Maximum number of matrix elements:                           25625
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+              Number  of non-zero blocks:                                   1596
+              Percentage non-zero blocks:                                 100.00
+              Average number of blocks per CPU:                               34
+              Maximum number of blocks per CPU:                               41
+              Average number of matrix elements per CPU:                   20206
+              Maximum number of matrix elements per CPU:                   25635
+
+ Spin 1
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                305
+ Number of molecular orbitals:                                               503
+
+ Spin 2
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                305
+ Number of molecular orbitals:                                               503
+
+ Number of orbital functions:                                               1380
+ Number of independent orbital functions:                                   1380
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+  ASPC order: 0
+
+  B(1) =   1.000000
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+  ASPC order: 0
+
+  B(1) =   1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+  Step     Update method      Time    Convergence         Total energy    Change
+  ------------------------------------------------------------------------------
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -606.0000000030       -0.0000000030
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000038
+  Total charge density g-space grids:          -0.0000000038
+
+     1 NoMix/Diag. 0.10E+00    2.3     1.22815527     -2633.6942426446 -2.63E+03
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -606.0000000030       -0.0000000030
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000038
+  Total charge density g-space grids:          -0.0000000038
+
+  Overlap energy of the core charge distribution:               0.00000165166818
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                   1296.94369721009889
+  Hartree energy:                                              72.23263504362913
+  Exchange-correlation energy:                               -458.79571566614845
+  Dispersion energy:                                           -0.50829117686393
+  Electronic entropic energy:                                  -0.00388918702884
+  Fermi energy:                                                 0.11744502891287
+
+  Total energy:                                             -2633.69424264462259
+
+  outer SCF iter =    1 RMS gradient =   0.12E+01 energy =      -2633.6942426446
+
+  Trace(PS):                                  605.9999999998
+  Electronic density on regular grids:       -606.0000000037       -0.0000000037
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000045
+  Total charge density g-space grids:          -0.0000000045
+
+     1 NoMix/Diag. 0.10E+00    5.2   102.19361082     -2095.4913020031  5.38E+02
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -606.0000000037       -0.0000000037
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:       -0.0000000045
+  Total charge density g-space grids:          -0.0000000045
+
+  Overlap energy of the core charge distribution:               0.00000165166818
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                    842.26786997108172
+  Hartree energy:                                             927.88525131828237
+  Exchange-correlation energy:                               -321.56924372485810
+  Dispersion energy:                                           -0.50829117686393
+  Electronic entropic energy:                                  -0.00073172695528
+  Fermi energy:                                                -2.87410349432109
+
+  Total energy:                                             -2095.49130200311492
+
+  outer SCF iter =    2 RMS gradient =   0.10E+03 energy =      -2095.4913020031
+  outer SCF loop FAILED to converge after    2 iterations or    2 steps
+
+
+ *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
+
+
+   Calculate PDOS at iteration step                                  1
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_1 to gopt-dosfile-ALPHA_k1-1.pdos
+ Writing PDOS 1_1 to gopt-dosfile-ALPHA_k2-1.pdos
+
+   Calculate PDOS at iteration step                                  1
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_1 to gopt-dosfile-BETA_k1-1.pdos
+ Writing PDOS 1_1 to gopt-dosfile-BETA_k2-1.pdos
+
+  Integrated absolute spin density  :                               0.0000000000
+  WARNING: S**2 computation does not yet treat fractional occupied orbitals
+
+ !-----------------------------------------------------------------------------!
+                     Mulliken Population Analysis
+
+ #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
+       1     Cu       1        -0.094833    -0.094833    11.189665     0.000000
+       2     Cu       1         1.426964     1.426964     8.146072     0.000000
+       3     Cu       1        24.360640    24.360640   -37.721281    -0.000000
+       4     Cu       1        25.034993    25.034993   -39.069986    -0.000000
+       5     Cu       1         2.781677     2.781677     5.436646    -0.000000
+       6     Cu       1        -0.319276    -0.319276    11.638551     0.000000
+       7     Cu       1        -0.009176    -0.009176    11.018353     0.000000
+       8     Cu       1        -0.000697    -0.000697    11.001393    -0.000000
+       9     Cu       1        -0.462856    -0.462856    11.925713     0.000000
+      10     Cu       1         0.020550     0.020550    10.958900     0.000000
+      11     Cu       1        -0.042250    -0.042250    11.084500     0.000000
+      12     Cu       1        -0.013201    -0.013201    11.026402     0.000000
+      13     Cu       1         0.000964     0.000964    10.998072     0.000000
+      14     Cu       1        -0.021485    -0.021485    11.042971    -0.000000
+      15     Cu       1        -0.003081    -0.003081    11.006162     0.000000
+      16     Cu       1        25.156976    25.156976   -39.313953     0.000000
+      17     Cu       1        21.980773    21.980773   -32.961546    -0.000000
+      18     Cu       1         5.400995     5.400995     0.198010     0.000000
+      19     Cu       1         5.382980     5.382980     0.234040    -0.000000
+      20     Cu       1        21.933765    21.933765   -32.867530     0.000000
+      21     Cu       1         5.015982     5.015982     0.968037     0.000000
+      22     Cu       1         5.385663     5.385663     0.228675     0.000000
+      23     Cu       1         0.002004     0.002004    10.995991     0.000000
+      24     Cu       1        -0.000022    -0.000022    11.000044    -0.000000
+      25     Cu       1         0.003885     0.003885    10.992231    -0.000000
+      26     Cu       1         0.000115     0.000115    10.999769    -0.000000
+      27     Cu       1        24.717847    24.717847   -38.435693    -0.000000
+      28     Cu       1         7.411272     7.411272    -3.822545     0.000000
+      29     Cu       1         7.184768     7.184768    -3.369536     0.000000
+      30     Cu       1        24.912838    24.912838   -38.825675    -0.000000
+      31     Cu       1        25.056518    25.056518   -39.113037    -0.000000
+      32     Cu       1        25.217453    25.217453   -39.434907     0.000000
+      33     Cu       1        11.788838    11.788838   -12.577675     0.000000
+      34     Cu       1         8.093389     8.093389    -5.186778     0.000000
+      35     Cu       1         5.143513     5.143513     0.712973    -0.000000
+      36     Cu       1         5.259309     5.259309     0.481383    -0.000000
+      37     Cu       1         0.817550     0.817550     9.364900    -0.000000
+      38     Cu       1         0.217920     0.217920    10.564161     0.000000
+      39     Cu       1         0.013393     0.013393    10.973214     0.000000
+      40     Cu       1         0.004059     0.004059    10.991882    -0.000000
+      41     Cu       1         5.058020     5.058020     0.883961    -0.000000
+      42     Cu       1         0.004176     0.004176    10.991647     0.000000
+      43     Cu       1         0.005700     0.005700    10.988600    -0.000000
+      44     Cu       1         3.604874     3.604874     3.790253    -0.000000
+      45     Cu       1         5.264007     5.264007     0.471987    -0.000000
+      46     Cu       1         0.195322     0.195322    10.609356     0.000000
+      47     Cu       1         0.051669     0.051669    10.896662     0.000000
+      48     Cu       1         0.029838     0.029838    10.940323     0.000000
+      49     Cu       1         0.016006     0.016006    10.967988    -0.000000
+      50     Cu       1         0.007432     0.007432    10.985136    -0.000000
+      51     Cu       1         0.000351     0.000351    10.999297    -0.000000
+      52     Cu       1         0.000118     0.000118    10.999763     0.000000
+      53     Cu       1         0.000485     0.000485    10.999031     0.000000
+      54     Cu       1         0.000060     0.000060    10.999879     0.000000
+      55     Cu       1         0.001221     0.001221    10.997557     0.000000
+      56     H        2         0.000005     0.000005     0.999991     0.000000
+ # Total charge and spin      303.000000   303.000000    -0.000000     0.000000
+
+ !-----------------------------------------------------------------------------!
+
+ !-----------------------------------------------------------------------------!
+                           Hirshfeld Charges
+
+  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
+      1       Cu     1      11.000    0.018   0.018            0.000     10.964
+      2       Cu     1      11.000    2.678   2.678            0.000      5.644
+      3       Cu     1      11.000   23.515  23.515           -0.000    -36.031
+      4       Cu     1      11.000   23.894  23.894            0.000    -36.789
+      5       Cu     1      11.000    3.484   3.484            0.000      4.032
+      6       Cu     1      11.000    1.078   1.078            0.000      8.844
+      7       Cu     1      11.000    0.053   0.053            0.000     10.893
+      8       Cu     1      11.000    0.052   0.052            0.000     10.896
+      9       Cu     1      11.000    1.072   1.072            0.000      8.855
+     10       Cu     1      11.000    0.085   0.085            0.000     10.830
+     11       Cu     1      11.000    0.067   0.067           -0.000     10.865
+     12       Cu     1      11.000    0.009   0.009            0.000     10.983
+     13       Cu     1      11.000    0.003   0.003           -0.000     10.993
+     14       Cu     1      11.000    0.011   0.011            0.000     10.978
+     15       Cu     1      11.000    0.004   0.004            0.000     10.993
+     16       Cu     1      11.000   24.510  24.510            0.000    -38.020
+     17       Cu     1      11.000   20.175  20.175           -0.000    -29.349
+     18       Cu     1      11.000    5.077   5.077            0.000      0.846
+     19       Cu     1      11.000    5.073   5.073           -0.000      0.854
+     20       Cu     1      11.000   19.997  19.997            0.000    -28.995
+     21       Cu     1      11.000    5.511   5.511            0.000     -0.022
+     22       Cu     1      11.000    5.124   5.124           -0.000      0.753
+     23       Cu     1      11.000    0.009   0.009           -0.000     10.983
+     24       Cu     1      11.000    0.001   0.001           -0.000     10.997
+     25       Cu     1      11.000    0.013   0.013           -0.000     10.975
+     26       Cu     1      11.000    0.002   0.002           -0.000     10.997
+     27       Cu     1      11.000   22.136  22.136           -0.000    -33.273
+     28       Cu     1      11.000    8.776   8.776            0.000     -6.553
+     29       Cu     1      11.000    8.511   8.511            0.000     -6.023
+     30       Cu     1      11.000   22.337  22.337           -0.000    -33.673
+     31       Cu     1      11.000   22.552  22.552            0.000    -34.104
+     32       Cu     1      11.000   22.679  22.679            0.000    -34.358
+     33       Cu     1      11.000   11.635  11.635            0.000    -12.270
+     34       Cu     1      11.000    9.644   9.644            0.000     -8.287
+     35       Cu     1      11.000    6.562   6.562            0.000     -2.123
+     36       Cu     1      11.000    6.740   6.740           -0.000     -2.479
+     37       Cu     1      11.000    1.541   1.541           -0.000      7.917
+     38       Cu     1      11.000    0.068   0.068            0.000     10.863
+     39       Cu     1      11.000    0.026   0.026           -0.000     10.948
+     40       Cu     1      11.000    0.011   0.011           -0.000     10.977
+     41       Cu     1      11.000    6.487   6.487           -0.000     -1.975
+     42       Cu     1      11.000    0.012   0.012           -0.000     10.976
+     43       Cu     1      11.000    0.030   0.030           -0.000     10.941
+     44       Cu     1      11.000    4.369   4.369           -0.000      2.262
+     45       Cu     1      11.000    6.969   6.969            0.000     -2.937
+     46       Cu     1      11.000    0.120   0.120            0.000     10.760
+     47       Cu     1      11.000    0.034   0.034           -0.000     10.933
+     48       Cu     1      11.000    0.014   0.014           -0.000     10.972
+     49       Cu     1      11.000    0.026   0.026            0.000     10.947
+     50       Cu     1      11.000    0.014   0.014           -0.000     10.972
+     51       Cu     1      11.000    0.002   0.002           -0.000     10.996
+     52       Cu     1      11.000    0.002   0.002           -0.000     10.996
+     53       Cu     1      11.000    0.002   0.002           -0.000     10.996
+     54       Cu     1      11.000    0.001   0.001           -0.000     10.998
+     55       Cu     1      11.000    0.002   0.002           -0.000     10.995
+     56       H      2       1.000    0.000   0.000            0.000      1.000
+
+  Total Charge                                                            0.366
+ !-----------------------------------------------------------------------------!
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -605.9999999980        0.0000000020
+  Core density on regular grids:              605.9999999992       -0.0000000008
+  Total charge density on r-space grids:        0.0000000012
+  Total charge density g-space grids:           0.0000000012
+
+
+ *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
+ *** edges of the unit cell: wrong results in WAVELET solver           ***
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             6751.845892318190636
+
+
+ --------  Informations at step =     1 ------------
+  Optimization Method        =                 BFGS
+  Total Energy               =      6751.8458923182
+  Real energy change         =      9385.8199360198
+  Predicted change in energy =        -0.1596295539
+  Scaling factor             =         0.0000000000
+  Step size                  =         0.4113325109
+  Trust radius               =         0.4724315332
+  Decrease in energy         =                   NO
+  Used time                  =               11.586
+
+  Convergence check :
+  Max. step size             =         0.4113325109
+  Conv. limit for step size  =         0.0030000000
+  Convergence in step size   =                   NO
+  RMS step size              =         0.1092747692
+  Conv. limit for RMS step   =         0.0015000000
+  Convergence in RMS step    =                   NO
+  Max. gradient              =       277.4091305426
+  Conv. limit for gradients  =         0.0004500000
+  Conv. for gradients        =                   NO
+  RMS gradient               =        62.4669551701
+  Conv. limit for RMS grad.  =         0.0003000000
+  Conv. for gradients        =                   NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP:      2
+ --------------------------
+
+  Step is scaled; Scaling factor =  0.59312
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+              Total number of particle pairs:                               1596
+              Total number of matrix elements:                            969400
+              Average number of particle pairs:                               34
+              Maximum number of particle pairs:                               41
+              Average number of matrix element:                            20196
+              Maximum number of matrix elements:                           25625
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+              Number  of non-zero blocks:                                   1596
+              Percentage non-zero blocks:                                 100.00
+              Average number of blocks per CPU:                               34
+              Maximum number of blocks per CPU:                               41
+              Average number of matrix elements per CPU:                   20206
+              Maximum number of matrix elements per CPU:                   25635
+
+ Spin 1
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                306
+ Number of molecular orbitals:                                               503
+
+ Spin 2
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                306
+ Number of molecular orbitals:                                               503
+
+ Number of orbital functions:                                               1380
+ Number of independent orbital functions:                                   1380
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+  ASPC order: 0
+
+  B(1) =   2.000000
+  B(2) =  -1.000000
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+  ASPC order: 0
+
+  B(1) =   2.000000
+  B(2) =  -1.000000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+  Step     Update method      Time    Convergence         Total energy    Change
+  ------------------------------------------------------------------------------
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -605.9999999982        0.0000000018
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:        0.0000000011
+  Total charge density g-space grids:           0.0000000011
+
+
+ *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
+ *** edges of the unit cell: wrong results in WAVELET solver           ***
+
+     1 NoMix/Diag. 0.10E+00    2.3   167.07579458      6384.5991423037  6.38E+03
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -605.9999999982        0.0000000018
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:        0.0000000011
+  Total charge density g-space grids:           0.0000000011
+
+  Overlap energy of the core charge distribution:               0.00002902592157
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                   1370.24828607712379
+  Hartree energy:                                            8985.88893755170648
+  Exchange-correlation energy:                               -427.47125112205129
+  Dispersion energy:                                           -0.50312664665782
+  Electronic entropic energy:                                  -0.00000076590986
+  Fermi energy:                                               -21.84980257250278
+
+  Total energy:                                              6384.59914230369031
+
+  outer SCF iter =    1 RMS gradient =   0.17E+03 energy =       6384.5991423037
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -605.9999999988        0.0000000012
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:        0.0000000004
+  Total charge density g-space grids:           0.0000000004
+
+
+ *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
+ *** edges of the unit cell: wrong results in WAVELET solver           ***
+
+     1 NoMix/Diag. 0.10E+00    5.4   167.46669483      8190.8233162524  1.81E+03
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -605.9999999988        0.0000000012
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:        0.0000000004
+  Total charge density g-space grids:           0.0000000004
+
+  Overlap energy of the core charge distribution:               0.00002902592157
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                   1591.75373800131615
+  Hartree energy:                                           10607.09652825598459
+  Exchange-correlation energy:                               -463.96085076282748
+  Dispersion energy:                                           -0.50312664665782
+  Electronic entropic energy:                                  -0.00000947479092
+  Fermi energy:                                               -15.98093003301723
+
+  Total energy:                                              8190.82331625243114
+
+  outer SCF iter =    2 RMS gradient =   0.17E+03 energy =       8190.8233162524
+  outer SCF loop FAILED to converge after    2 iterations or    2 steps
+
+
+ *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
+
+
+   Calculate PDOS at iteration step                                  2
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_2 to gopt-dosfile-ALPHA_k1-1.pdos
+ Writing PDOS 1_2 to gopt-dosfile-ALPHA_k2-1.pdos
+
+   Calculate PDOS at iteration step                                  2
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_2 to gopt-dosfile-BETA_k1-1.pdos
+ Writing PDOS 1_2 to gopt-dosfile-BETA_k2-1.pdos
+
+  Integrated absolute spin density  :                               0.0000000000
+  WARNING: S**2 computation does not yet treat fractional occupied orbitals
+
+ !-----------------------------------------------------------------------------!
+                     Mulliken Population Analysis
+
+ #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
+       1     Cu       1        -0.036398    -0.036398    11.072796    -0.000000
+       2     Cu       1        21.751520    21.751520   -32.503040     0.000000
+       3     Cu       1        18.708098    18.708098   -26.416196    -0.000000
+       4     Cu       1        24.798142    24.798142   -38.596284    -0.000000
+       5     Cu       1        22.016338    22.016338   -33.032676    -0.000000
+       6     Cu       1         7.954408     7.954408    -4.908816    -0.000000
+       7     Cu       1        -0.251889    -0.251889    11.503778    -0.000000
+       8     Cu       1        -0.190356    -0.190356    11.380713     0.000000
+       9     Cu       1        11.194618    11.194618   -11.389236     0.000000
+      10     Cu       1        -0.290561    -0.290561    11.581123     0.000000
+      11     Cu       1        -0.305633    -0.305633    11.611267    -0.000000
+      12     Cu       1        -0.009813    -0.009813    11.019625     0.000000
+      13     Cu       1        -0.005173    -0.005173    11.010346    -0.000000
+      14     Cu       1        -0.080758    -0.080758    11.161516     0.000000
+      15     Cu       1        -0.006018    -0.006018    11.012036    -0.000000
+      16     Cu       1        20.268661    20.268661   -29.537322     0.000000
+      17     Cu       1         7.947623     7.947623    -4.895245     0.000000
+      18     Cu       1         0.077075     0.077075    10.845849    -0.000000
+      19     Cu       1         0.119347     0.119347    10.761306     0.000000
+      20     Cu       1         9.301147     9.301147    -7.602293     0.000000
+      21     Cu       1         0.045786     0.045786    10.908427    -0.000000
+      22     Cu       1         0.059887     0.059887    10.880225    -0.000000
+      23     Cu       1        -0.000203    -0.000203    11.000406    -0.000000
+      24     Cu       1         0.000060     0.000060    10.999880     0.000000
+      25     Cu       1         0.001133     0.001133    10.997733     0.000000
+      26     Cu       1         0.000102     0.000102    10.999796     0.000000
+      27     Cu       1        23.966773    23.966773   -36.933547    -0.000000
+      28     Cu       1        10.109191    10.109191    -9.218382     0.000000
+      29     Cu       1        10.305636    10.305636    -9.611272    -0.000000
+      30     Cu       1        23.984098    23.984098   -36.968196    -0.000000
+      31     Cu       1        23.847724    23.847724   -36.695448     0.000000
+      32     Cu       1        23.823657    23.823657   -36.647313    -0.000000
+      33     Cu       1        11.970998    11.970998   -12.941997     0.000000
+      34     Cu       1        11.972962    11.972962   -12.945924    -0.000000
+      35     Cu       1         2.163640     2.163640     6.672721     0.000000
+      36     Cu       1         4.717662     4.717662     1.564677    -0.000000
+      37     Cu       1        -0.057648    -0.057648    11.115295    -0.000000
+      38     Cu       1         0.054604     0.054604    10.890792    -0.000000
+      39     Cu       1        -0.012791    -0.012791    11.025582     0.000000
+      40     Cu       1        -0.001716    -0.001716    11.003432    -0.000000
+      41     Cu       1         6.066848     6.066848    -1.133695     0.000000
+      42     Cu       1        -0.005031    -0.005031    11.010061     0.000000
+      43     Cu       1        -0.009433    -0.009433    11.018865    -0.000000
+      44     Cu       1        -0.048238    -0.048238    11.096476     0.000000
+      45     Cu       1         7.191586     7.191586    -3.383171     0.000000
+      46     Cu       1        -0.073279    -0.073279    11.146557    -0.000000
+      47     Cu       1         0.002248     0.002248    10.995504    -0.000000
+      48     Cu       1        -0.006616    -0.006616    11.013232     0.000000
+      49     Cu       1        -0.025020    -0.025020    11.050040     0.000000
+      50     Cu       1        -0.006451    -0.006451    11.012902     0.000000
+      51     Cu       1         0.000117     0.000117    10.999765    -0.000000
+      52     Cu       1         0.000124     0.000124    10.999752    -0.000000
+      53     Cu       1         0.000569     0.000569    10.998862    -0.000000
+      54     Cu       1         0.000129     0.000129    10.999743    -0.000000
+      55     Cu       1         0.000479     0.000479    10.999043    -0.000000
+      56     H        2         0.000035     0.000035     0.999929    -0.000000
+ # Total charge and spin      303.000000   303.000000    -0.000000    -0.000000
+
+ !-----------------------------------------------------------------------------!
+
+ !-----------------------------------------------------------------------------!
+                           Hirshfeld Charges
+
+  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
+      1       Cu     1      11.000    0.416   0.416            0.000     10.169
+      2       Cu     1      11.000   19.327  19.327            0.000    -27.654
+      3       Cu     1      11.000   19.722  19.722           -0.000    -28.444
+      4       Cu     1      11.000   23.560  23.560           -0.000    -36.120
+      5       Cu     1      11.000   19.609  19.609            0.000    -28.218
+      6       Cu     1      11.000    8.238   8.238           -0.000     -5.475
+      7       Cu     1      11.000    0.268   0.268            0.000     10.465
+      8       Cu     1      11.000    0.312   0.312            0.000     10.377
+      9       Cu     1      11.000   10.661  10.661            0.000    -10.322
+     10       Cu     1      11.000    0.383   0.383            0.000     10.233
+     11       Cu     1      11.000    0.319   0.319           -0.000     10.361
+     12       Cu     1      11.000    0.011   0.011           -0.000     10.978
+     13       Cu     1      11.000    0.002   0.002            0.000     10.996
+     14       Cu     1      11.000    0.016   0.016            0.000     10.968
+     15       Cu     1      11.000    0.002   0.002           -0.000     10.995
+     16       Cu     1      11.000   21.098  21.098            0.000    -31.196
+     17       Cu     1      11.000    8.903   8.903           -0.000     -6.806
+     18       Cu     1      11.000    0.076   0.076           -0.000     10.848
+     19       Cu     1      11.000    0.095   0.095           -0.000     10.811
+     20       Cu     1      11.000   10.399  10.399            0.000     -9.799
+     21       Cu     1      11.000    0.110   0.110            0.000     10.780
+     22       Cu     1      11.000    0.100   0.100           -0.000     10.800
+     23       Cu     1      11.000    0.002   0.002           -0.000     10.995
+     24       Cu     1      11.000    0.001   0.001            0.000     10.999
+     25       Cu     1      11.000    0.003   0.003           -0.000     10.993
+     26       Cu     1      11.000    0.001   0.001           -0.000     10.999
+     27       Cu     1      11.000   21.922  21.922           -0.000    -32.845
+     28       Cu     1      11.000   10.887  10.887            0.000    -10.774
+     29       Cu     1      11.000   10.718  10.718           -0.000    -10.437
+     30       Cu     1      11.000   22.507  22.507            0.000    -34.014
+     31       Cu     1      11.000   21.932  21.932            0.000    -32.863
+     32       Cu     1      11.000   22.356  22.356           -0.000    -33.712
+     33       Cu     1      11.000   12.506  12.506            0.000    -14.011
+     34       Cu     1      11.000   12.221  12.221           -0.000    -13.443
+     35       Cu     1      11.000    3.027   3.027           -0.000      4.946
+     36       Cu     1      11.000    5.904   5.904           -0.000     -0.809
+     37       Cu     1      11.000    0.071   0.071           -0.000     10.859
+     38       Cu     1      11.000    0.093   0.093            0.000     10.814
+     39       Cu     1      11.000    0.010   0.010           -0.000     10.980
+     40       Cu     1      11.000    0.003   0.003            0.000     10.994
+     41       Cu     1      11.000    6.893   6.893            0.000     -2.787
+     42       Cu     1      11.000    0.004   0.004            0.000     10.993
+     43       Cu     1      11.000    0.021   0.021           -0.000     10.958
+     44       Cu     1      11.000    0.142   0.142            0.000     10.715
+     45       Cu     1      11.000    7.794   7.794            0.000     -4.588
+     46       Cu     1      11.000    0.201   0.201           -0.000     10.598
+     47       Cu     1      11.000    0.023   0.023           -0.000     10.954
+     48       Cu     1      11.000    0.004   0.004           -0.000     10.992
+     49       Cu     1      11.000    0.013   0.013           -0.000     10.973
+     50       Cu     1      11.000    0.004   0.004           -0.000     10.992
+     51       Cu     1      11.000    0.001   0.001           -0.000     10.998
+     52       Cu     1      11.000    0.001   0.001           -0.000     10.998
+     53       Cu     1      11.000    0.001   0.001           -0.000     10.998
+     54       Cu     1      11.000    0.000   0.000           -0.000     10.999
+     55       Cu     1      11.000    0.001   0.001           -0.000     10.998
+     56       H      2       1.000    0.000   0.000           -0.000      1.000
+
+  Total Charge                                                            0.211
+ !-----------------------------------------------------------------------------!
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -605.9999999989        0.0000000011
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:        0.0000000003
+  Total charge density g-space grids:           0.0000000003
+
+
+ *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
+ *** edges of the unit cell: wrong results in WAVELET solver           ***
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             8430.921658694693178
+
+
+ --------  Informations at step =     2 ------------
+  Optimization Method        =                 BFGS
+  Total Energy               =      8430.9216586947
+  Real energy change         =      1679.0757663765
+  Predicted change in energy =      -238.8363245564
+  Scaling factor             =         0.5931195160
+  Step size                  =         0.4724315332
+  Trust radius               =         0.4724315332
+  Decrease in energy         =                   NO
+  Used time                  =               11.779
+
+  Convergence check :
+  Max. step size             =         0.4724315332
+  Conv. limit for step size  =         0.0030000000
+  Convergence in step size   =                   NO
+  RMS step size              =         0.1233885168
+  Conv. limit for RMS step   =         0.0015000000
+  Convergence in RMS step    =                   NO
+  Max. gradient              =       678.5508925425
+  Conv. limit for gradients  =         0.0004500000
+  Conv. for gradients        =                   NO
+  RMS gradient               =       129.6778109073
+  Conv. limit for RMS grad.  =         0.0003000000
+  Conv. for gradients        =                   NO
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP:      3
+ --------------------------
+
+  Step is scaled; Scaling factor =  0.00000
+
+ DISTRIBUTION OF THE NEIGHBOR LISTS
+              Total number of particle pairs:                               1596
+              Total number of matrix elements:                            969400
+              Average number of particle pairs:                               34
+              Maximum number of particle pairs:                               41
+              Average number of matrix element:                            20196
+              Maximum number of matrix elements:                           25625
+
+
+ DISTRIBUTION OF THE OVERLAP MATRIX
+              Number  of non-zero blocks:                                   1596
+              Percentage non-zero blocks:                                 100.00
+              Average number of blocks per CPU:                               34
+              Maximum number of blocks per CPU:                               41
+              Average number of matrix elements per CPU:                   20206
+              Maximum number of matrix elements per CPU:                   25635
+
+ Spin 1
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                304
+ Number of molecular orbitals:                                               503
+
+ Spin 2
+
+ Number of electrons:                                                        303
+ Number of occupied orbitals:                                                304
+ Number of molecular orbitals:                                               503
+
+ Number of orbital functions:                                               1380
+ Number of independent orbital functions:                                   1380
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+  ASPC order: 1
+
+  B(1) =   2.500000
+  B(2) =  -2.000000
+  B(3) =   0.500000
+
+ Parameters for the always stable predictor-corrector (ASPC) method:
+
+  ASPC order: 1
+
+  B(1) =   2.500000
+  B(2) =  -2.000000
+  B(3) =   0.500000
+
+ Extrapolation method: ASPC
+
+
+ SCF WAVEFUNCTION OPTIMIZATION
+
+  Step     Update method      Time    Convergence         Total energy    Change
+  ------------------------------------------------------------------------------
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -606.0000000002       -0.0000000002
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:       -0.0000000010
+  Total charge density g-space grids:          -0.0000000010
+
+
+ *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
+ *** edges of the unit cell: wrong results in WAVELET solver           ***
+
+     1 NoMix/Diag. 0.10E+00    2.3   161.47023442      7548.4745650149  7.55E+03
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -606.0000000002       -0.0000000002
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:       -0.0000000010
+  Total charge density g-space grids:          -0.0000000010
+
+  Overlap energy of the core charge distribution:               0.00010372329869
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                   1528.96865588041510
+  Hartree energy:                                           10004.27712672386406
+  Exchange-correlation energy:                               -440.69723680392610
+  Dispersion energy:                                           -0.51107417857402
+  Electronic entropic energy:                                  -0.00000156210848
+  Fermi energy:                                               -18.73503180099727
+
+  Total energy:                                              7548.47456501489069
+
+  outer SCF iter =    1 RMS gradient =   0.16E+03 energy =       7548.4745650149
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -605.9999999991        0.0000000009
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:        0.0000000001
+  Total charge density g-space grids:           0.0000000001
+
+
+ *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
+ *** edges of the unit cell: wrong results in WAVELET solver           ***
+
+     1 NoMix/Diag. 0.10E+00    5.2   166.01327630      8844.2632715665  1.30E+03
+
+  Leaving inner SCF loop after reaching     1 steps.
+
+
+  Electronic density on regular grids:       -605.9999999991        0.0000000009
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:        0.0000000001
+  Total charge density g-space grids:           0.0000000001
+
+  Overlap energy of the core charge distribution:               0.00010372329869
+  Self energy of the core charge distribution:              -3543.56300085539624
+  Core Hamiltonian energy:                                   1564.77258229589143
+  Hartree energy:                                           11285.17679325413155
+  Exchange-correlation energy:                               -461.61213111072215
+  Dispersion energy:                                           -0.51107417857402
+  Electronic entropic energy:                                  -0.00000000000002
+  Fermi energy:                                               -18.85435141732068
+
+  Total energy:                                              8844.26327156652223
+
+  outer SCF iter =    2 RMS gradient =   0.17E+03 energy =       8844.2632715665
+  outer SCF loop FAILED to converge after    2 iterations or    2 steps
+
+
+ *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
+
+
+   Calculate PDOS at iteration step                                  3
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_3 to gopt-dosfile-ALPHA_k1-1.pdos
+ Writing PDOS 1_3 to gopt-dosfile-ALPHA_k2-1.pdos
+
+   Calculate PDOS at iteration step                                  3
+  Reached convergence in            1  iterations
+
+   Compute          877    additional unoccupied KS orbitals
+
+              ---- PDOS: start iteration on the KS states ---
+ Writing PDOS 1_3 to gopt-dosfile-BETA_k1-1.pdos
+ Writing PDOS 1_3 to gopt-dosfile-BETA_k2-1.pdos
+
+  Integrated absolute spin density  :                               0.0000000000
+  WARNING: S**2 computation does not yet treat fractional occupied orbitals
+
+ !-----------------------------------------------------------------------------!
+                     Mulliken Population Analysis
+
+ #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
+       1     Cu       1        -1.397535    -1.397535    13.795070     0.000000
+       2     Cu       1        26.503097    26.503097   -42.006194     0.000000
+       3     Cu       1        13.936983    13.936983   -16.873966     0.000000
+       4     Cu       1        25.048375    25.048375   -39.096750     0.000000
+       5     Cu       1        26.787744    26.787744   -42.575487     0.000000
+       6     Cu       1        12.145079    12.145079   -13.290159     0.000000
+       7     Cu       1        -0.661179    -0.661179    12.322359     0.000000
+       8     Cu       1        -0.653968    -0.653968    12.307937     0.000000
+       9     Cu       1        17.705456    17.705456   -24.410911    -0.000000
+      10     Cu       1        -0.901988    -0.901988    12.803977    -0.000000
+      11     Cu       1        -0.733067    -0.733067    12.466135    -0.000000
+      12     Cu       1        -0.076316    -0.076316    11.152632     0.000000
+      13     Cu       1        -0.018196    -0.018196    11.036392    -0.000000
+      14     Cu       1         0.032917     0.032917    10.934166     0.000000
+      15     Cu       1        -0.022180    -0.022180    11.044360     0.000000
+      16     Cu       1        16.308225    16.308225   -21.616451    -0.000000
+      17     Cu       1         6.592854     6.592854    -2.185708    -0.000000
+      18     Cu       1         0.043497     0.043497    10.913007    -0.000000
+      19     Cu       1         0.054775     0.054775    10.890450     0.000000
+      20     Cu       1         8.005273     8.005273    -5.010546     0.000000
+      21     Cu       1         0.029428     0.029428    10.941145    -0.000000
+      22     Cu       1         0.039311     0.039311    10.921378     0.000000
+      23     Cu       1         0.000729     0.000729    10.998542    -0.000000
+      24     Cu       1        -0.000020    -0.000020    11.000040    -0.000000
+      25     Cu       1        -0.000804    -0.000804    11.001609     0.000000
+      26     Cu       1        -0.000005    -0.000005    11.000010    -0.000000
+      27     Cu       1        23.525061    23.525061   -36.050122    -0.000000
+      28     Cu       1        10.264356    10.264356    -9.528713     0.000000
+      29     Cu       1         9.926680     9.926680    -8.853360    -0.000000
+      30     Cu       1        23.939485    23.939485   -36.878971     0.000000
+      31     Cu       1        23.470319    23.470319   -35.940639     0.000000
+      32     Cu       1        23.995307    23.995307   -36.990613     0.000000
+      33     Cu       1        11.129352    11.129352   -11.258703    -0.000000
+      34     Cu       1        11.294857    11.294857   -11.589714    -0.000000
+      35     Cu       1        -0.105789    -0.105789    11.211577     0.000000
+      36     Cu       1         4.512052     4.512052     1.975895     0.000000
+      37     Cu       1         0.042388     0.042388    10.915224    -0.000000
+      38     Cu       1         0.015467     0.015467    10.969066    -0.000000
+      39     Cu       1        -0.009902    -0.009902    11.019805    -0.000000
+      40     Cu       1        -0.004594    -0.004594    11.009188    -0.000000
+      41     Cu       1         5.479847     5.479847     0.040307    -0.000000
+      42     Cu       1        -0.009374    -0.009374    11.018748     0.000000
+      43     Cu       1        -0.031745    -0.031745    11.063489     0.000000
+      44     Cu       1         0.024691     0.024691    10.950618     0.000000
+      45     Cu       1         6.956815     6.956815    -2.913630    -0.000000
+      46     Cu       1        -0.140947    -0.140947    11.281895    -0.000000
+      47     Cu       1        -0.011410    -0.011410    11.022819     0.000000
+      48     Cu       1        -0.010072    -0.010072    11.020144     0.000000
+      49     Cu       1        -0.010685    -0.010685    11.021370    -0.000000
+      50     Cu       1        -0.010814    -0.010814    11.021627     0.000000
+      51     Cu       1         0.000175     0.000175    10.999651    -0.000000
+      52     Cu       1         0.000184     0.000184    10.999631     0.000000
+      53     Cu       1        -0.000037    -0.000037    11.000075     0.000000
+      54     Cu       1        -0.000013    -0.000013    11.000026    -0.000000
+      55     Cu       1        -0.000175    -0.000175    11.000350     0.000000
+      56     H        2         0.000037     0.000037     0.999925    -0.000000
+ # Total charge and spin      303.000000   303.000000    -0.000000     0.000000
+
+ !-----------------------------------------------------------------------------!
+
+ !-----------------------------------------------------------------------------!
+                           Hirshfeld Charges
+
+  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
+      1       Cu     1      11.000    1.143   1.143           -0.000      8.714
+      2       Cu     1      11.000   21.600  21.600           -0.000    -32.200
+      3       Cu     1      11.000   16.146  16.146            0.000    -21.292
+      4       Cu     1      11.000   23.044  23.044           -0.000    -35.088
+      5       Cu     1      11.000   21.790  21.790           -0.000    -32.580
+      6       Cu     1      11.000   11.914  11.914            0.000    -12.827
+      7       Cu     1      11.000    0.494   0.494            0.000     10.013
+      8       Cu     1      11.000    0.579   0.579           -0.000      9.842
+      9       Cu     1      11.000   16.527  16.527           -0.000    -22.054
+     10       Cu     1      11.000    0.735   0.735            0.000      9.529
+     11       Cu     1      11.000    0.577   0.577           -0.000      9.847
+     12       Cu     1      11.000    0.019   0.019            0.000     10.961
+     13       Cu     1      11.000    0.003   0.003           -0.000     10.994
+     14       Cu     1      11.000    0.035   0.035           -0.000     10.931
+     15       Cu     1      11.000    0.003   0.003           -0.000     10.993
+     16       Cu     1      11.000   18.047  18.047           -0.000    -25.094
+     17       Cu     1      11.000    7.815   7.815            0.000     -4.629
+     18       Cu     1      11.000    0.068   0.068           -0.000     10.863
+     19       Cu     1      11.000    0.081   0.081           -0.000     10.839
+     20       Cu     1      11.000    9.168   9.168            0.000     -7.337
+     21       Cu     1      11.000    0.089   0.089           -0.000     10.821
+     22       Cu     1      11.000    0.077   0.077           -0.000     10.845
+     23       Cu     1      11.000    0.002   0.002           -0.000     10.995
+     24       Cu     1      11.000    0.001   0.001            0.000     10.999
+     25       Cu     1      11.000    0.003   0.003            0.000     10.993
+     26       Cu     1      11.000    0.001   0.001           -0.000     10.999
+     27       Cu     1      11.000   21.760  21.760            0.000    -32.520
+     28       Cu     1      11.000   10.620  10.620            0.000    -10.240
+     29       Cu     1      11.000    9.881   9.881           -0.000     -8.761
+     30       Cu     1      11.000   22.339  22.339           -0.000    -33.678
+     31       Cu     1      11.000   21.770  21.770            0.000    -32.539
+     32       Cu     1      11.000   22.140  22.140            0.000    -33.280
+     33       Cu     1      11.000   11.439  11.439           -0.000    -11.878
+     34       Cu     1      11.000   11.664  11.664            0.000    -12.328
+     35       Cu     1      11.000    0.881   0.881            0.000      9.237
+     36       Cu     1      11.000    5.436   5.436            0.000      0.129
+     37       Cu     1      11.000    0.072   0.072            0.000     10.856
+     38       Cu     1      11.000    0.085   0.085            0.000     10.830
+     39       Cu     1      11.000    0.009   0.009            0.000     10.982
+     40       Cu     1      11.000    0.003   0.003            0.000     10.994
+     41       Cu     1      11.000    6.584   6.584           -0.000     -2.169
+     42       Cu     1      11.000    0.004   0.004            0.000     10.992
+     43       Cu     1      11.000    0.020   0.020           -0.000     10.961
+     44       Cu     1      11.000    0.160   0.160           -0.000     10.680
+     45       Cu     1      11.000    7.865   7.865           -0.000     -4.731
+     46       Cu     1      11.000    0.176   0.176           -0.000     10.648
+     47       Cu     1      11.000    0.025   0.025            0.000     10.950
+     48       Cu     1      11.000    0.004   0.004            0.000     10.992
+     49       Cu     1      11.000    0.014   0.014            0.000     10.973
+     50       Cu     1      11.000    0.004   0.004            0.000     10.992
+     51       Cu     1      11.000    0.001   0.001            0.000     10.998
+     52       Cu     1      11.000    0.001   0.001            0.000     10.998
+     53       Cu     1      11.000    0.001   0.001           -0.000     10.998
+     54       Cu     1      11.000    0.000   0.000            0.000     10.999
+     55       Cu     1      11.000    0.001   0.001            0.000     10.998
+     56       H      2       1.000    0.000   0.000           -0.000      1.000
+
+  Total Charge                                                            0.162
+ !-----------------------------------------------------------------------------!
+
+  Trace(PS):                                  606.0000000000
+  Electronic density on regular grids:       -606.0000000004       -0.0000000004
+  Core density on regular grids:              605.9999999993       -0.0000000007
+  Total charge density on r-space grids:       -0.0000000011
+  Total charge density g-space grids:          -0.0000000011
+
+
+ *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***
+ *** edges of the unit cell: wrong results in WAVELET solver           ***
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             8899.007619856394740
+
+
+ --------  Informations at step =     3 ------------
+  Optimization Method        =                 BFGS
+  Total Energy               =      8899.0076198564
+  Real energy change         =       468.0859611617
+  Predicted change in energy =     -3056.7949272714
+  Scaling factor             =         0.0000000703
+  Step size                  =         0.4724315332
+  Trust radius               =         0.4724315332
+  Decrease in energy         =                   NO
+  Used time                  =               11.660
+
+  Convergence check :
+  Max. step size             =         0.4724315332
+  Conv. limit for step size  =         0.0030000000
+  Convergence in step size   =                   NO
+  RMS step size              =         0.0863498970
+  Conv. limit for RMS step   =         0.0015000000
+  Convergence in RMS step    =                   NO
+  Max. gradient              =       831.8841611291
+  Conv. limit for gradients  =         0.0004500000
+  Conv. for gradients        =                   NO
+  RMS gradient               =       175.0864319637
+  Conv. limit for RMS grad.  =         0.0003000000
+  Conv. for gradients        =                   NO
+ ---------------------------------------------------
+
+ *** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
+ ***        EXITING GEOMETRY OPTIMIZATION         ***
+
+ -------------------------------------------------------------------------------
+ -                                                                             -
+ -                                DBCSR STATISTICS                             -
+ -                                                                             -
+ -------------------------------------------------------------------------------
+ COUNTER                                    TOTAL       BLAS       SMM       ACC
+ flops    5 x    4 x    5                    1600       0.0%    100.0%      0.0%
+ flops    5 x   13 x    5                   20800       0.0%    100.0%      0.0%
+ flops    5 x   23 x    5                   23000       0.0%    100.0%      0.0%
+ flops    5 x   13 x   13                   54080       0.0%    100.0%      0.0%
+ flops    5 x    5 x   55                   82500       0.0%    100.0%      0.0%
+ flops    5 x    5 x   64                  288000       0.0%    100.0%      0.0%
+ flops    5 x    5 x   32                  384000       0.0%    100.0%      0.0%
+ flops   25 x    4 x    5                  440000       0.0%    100.0%      0.0%
+ flops    5 x    4 x   25                  440000       0.0%    100.0%      0.0%
+ flops    5 x   32 x    5                 2412800       0.0%    100.0%      0.0%
+ flops   25 x   13 x    5                 5720000       0.0%    100.0%      0.0%
+ flops    5 x   13 x   25                 5720000       0.0%    100.0%      0.0%
+ flops   25 x   23 x    5                 6325000       0.0%    100.0%      0.0%
+ flops    5 x   23 x   25                 6325000       0.0%    100.0%      0.0%
+ flops  119 x   77 x   55                 8063440       0.0%    100.0%      0.0%
+ flops    5 x   32 x   32                 8847360       0.0%    100.0%      0.0%
+ flops  119 x   55 x  105                10995600     100.0%      0.0%      0.0%
+ flops   25 x    5 x   55                11137500       0.0%    100.0%      0.0%
+ flops    5 x   25 x   55                11550000       0.0%    100.0%      0.0%
+ flops   25 x   13 x   13                14872000       0.0%    100.0%      0.0%
+ flops  119 x   77 x  105                15393840     100.0%      0.0%      0.0%
+ flops  325 x   77 x   55                22022000     100.0%      0.0%      0.0%
+ flops  330 x   77 x   55                22360800     100.0%      0.0%      0.0%
+ flops  350 x   77 x   55                23716000     100.0%      0.0%      0.0%
+ flops  375 x   77 x   55                25410000     100.0%      0.0%      0.0%
+ flops  128 x   77 x   55                26019840     100.0%      0.0%      0.0%
+ flops  205 x   77 x  105                26518800     100.0%      0.0%      0.0%
+ flops  119 x   77 x   64                28148736     100.0%      0.0%      0.0%
+ flops  119 x   96 x   55                30159360     100.0%      0.0%      0.0%
+ flops  128 x   55 x  105                35481600     100.0%      0.0%      0.0%
+ flops  119 x   77 x   32                37531648       0.0%    100.0%      0.0%
+ flops   25 x    5 x   64                38880000       0.0%    100.0%      0.0%
+ flops  325 x   77 x  100                40040000     100.0%      0.0%      0.0%
+ flops    5 x   25 x   64                40320000       0.0%    100.0%      0.0%
+ flops  330 x   77 x  100                40656000     100.0%      0.0%      0.0%
+ flops  119 x   55 x  100                41888000     100.0%      0.0%      0.0%
+ flops  324 x   77 x  105                41912640     100.0%      0.0%      0.0%
+ flops  350 x   77 x  100                43120000     100.0%      0.0%      0.0%
+ flops  375 x   77 x  100                46200000     100.0%      0.0%      0.0%
+ flops  128 x   77 x  105                49674240     100.0%      0.0%      0.0%
+ flops  119 x   32 x  105                51179520       0.0%    100.0%      0.0%
+ flops   25 x    5 x   32                51840000       0.0%    100.0%      0.0%
+ flops  119 x   64 x   55                53616640       0.0%    100.0%      0.0%
+ flops    5 x   25 x   32                53760000       0.0%    100.0%      0.0%
+ flops  324 x  100 x  105                54432000     100.0%      0.0%      0.0%
+ flops  119 x   96 x  105                57576960     100.0%      0.0%      0.0%
+ flops  119 x   77 x  100                58643200     100.0%      0.0%      0.0%
+ flops  325 x   55 x  105                60060000     100.0%      0.0%      0.0%
+ flops  330 x   55 x  105                60984000     100.0%      0.0%      0.0%
+ flops  350 x   55 x  105                64680000     100.0%      0.0%      0.0%
+ flops  375 x   55 x  105                69300000     100.0%      0.0%      0.0%
+ flops  325 x   77 x   64                76876800     100.0%      0.0%      0.0%
+ flops  330 x   77 x   64                78059520     100.0%      0.0%      0.0%
+ flops  325 x   96 x   55                82368000     100.0%      0.0%      0.0%
+ flops  350 x   77 x   64                82790400     100.0%      0.0%      0.0%
+ flops  330 x   96 x   55                83635200     100.0%      0.0%      0.0%
+ flops  224 x   77 x  105                86929920     100.0%      0.0%      0.0%
+ flops  350 x   96 x   55                88704000     100.0%      0.0%      0.0%
+ flops  375 x   77 x   64                88704000     100.0%      0.0%      0.0%
+ flops  128 x   77 x   64                90832896     100.0%      0.0%      0.0%
+ flops  119 x   55 x  125                91630000     100.0%      0.0%      0.0%
+ flops  375 x   96 x   55                95040000     100.0%      0.0%      0.0%
+ flops  128 x   96 x   55                97320960     100.0%      0.0%      0.0%
+ flops  205 x   96 x  105                99187200     100.0%      0.0%      0.0%
+ flops  205 x   77 x  100               101024000     100.0%      0.0%      0.0%
+ flops  325 x   77 x   32               102502400     100.0%      0.0%      0.0%
+ flops  330 x   77 x   32               104079360     100.0%      0.0%      0.0%
+ flops  119 x   96 x   64               105283584     100.0%      0.0%      0.0%
+ flops  350 x   77 x   32               110387200     100.0%      0.0%      0.0%
+ flops  375 x   77 x   32               118272000     100.0%      0.0%      0.0%
+ flops   25 x    4 x   25               121000000       0.0%    100.0%      0.0%
+ flops  128 x   77 x   32               121110528       0.0%    100.0%      0.0%
+ flops  119 x   77 x  125               128282000     100.0%      0.0%      0.0%
+ flops  128 x   55 x  100               135168000     100.0%      0.0%      0.0%
+ flops  352 x   77 x  105               136604160     100.0%      0.0%      0.0%
+ flops  119 x   96 x   32               140378112       0.0%    100.0%      0.0%
+ flops  119 x   64 x  105               140743680     100.0%      0.0%      0.0%
+ flops  325 x   64 x   55               146432000     100.0%      0.0%      0.0%
+ flops  330 x   64 x   55               148684800     100.0%      0.0%      0.0%
+ flops  325 x   96 x  100               149760000     100.0%      0.0%      0.0%
+ flops  330 x   96 x  100               152064000     100.0%      0.0%      0.0%
+ flops  324 x   77 x   96               153280512     100.0%      0.0%      0.0%
+ flops  325 x   77 x   96               153753600     100.0%      0.0%      0.0%
+ flops  330 x   77 x   96               156119040     100.0%      0.0%      0.0%
+ flops  350 x   64 x   55               157696000     100.0%      0.0%      0.0%
+ flops  350 x   96 x  100               161280000     100.0%      0.0%      0.0%
+ flops  128 x   32 x  105               165150720       0.0%    100.0%      0.0%
+ flops  350 x   77 x   96               165580800     100.0%      0.0%      0.0%
+ flops  375 x   64 x   55               168960000     100.0%      0.0%      0.0%
+ flops  375 x   96 x  100               172800000     100.0%      0.0%      0.0%
+ flops  128 x   64 x   55               173015040       0.0%    100.0%      0.0%
+ flops  205 x   64 x  105               176332800     100.0%      0.0%      0.0%
+ flops  352 x  100 x  105               177408000     100.0%      0.0%      0.0%
+ flops  375 x   77 x   96               177408000     100.0%      0.0%      0.0%
+ flops  128 x   96 x  105               185794560     100.0%      0.0%      0.0%
+ flops  119 x   64 x   64               187170816       0.0%    100.0%      0.0%
+ flops  128 x   77 x  100               189235200     100.0%      0.0%      0.0%
+ flops  119 x   32 x  100               194969600       0.0%    100.0%      0.0%
+ flops  324 x   77 x  100               199584000     100.0%      0.0%      0.0%
+ flops  324 x  100 x  100               207360000     100.0%      0.0%      0.0%
+ flops  325 x   64 x  105               209664000     100.0%      0.0%      0.0%
+ flops  330 x   64 x  105               212889600     100.0%      0.0%      0.0%
+ flops  119 x   96 x  100               219340800     100.0%      0.0%      0.0%
+ flops  205 x   77 x  125               220990000     100.0%      0.0%      0.0%
+ flops  350 x   64 x  105               225792000     100.0%      0.0%      0.0%
+ flops  325 x   55 x  100               228800000     100.0%      0.0%      0.0%
+ flops  325 x  105 x  105               229320000     100.0%      0.0%      0.0%
+ flops  330 x   55 x  100               232320000     100.0%      0.0%      0.0%
+ flops  330 x  105 x  105               232848000     100.0%      0.0%      0.0%
+ flops  375 x   64 x  105               241920000     100.0%      0.0%      0.0%
+ flops  350 x   55 x  100               246400000     100.0%      0.0%      0.0%
+ flops  350 x  105 x  105               246960000     100.0%      0.0%      0.0%
+ flops  119 x   64 x   32               249561088       0.0%    100.0%      0.0%
+ flops  375 x   55 x  100               264000000     100.0%      0.0%      0.0%
+ flops  375 x  105 x  105               264600000     100.0%      0.0%      0.0%
+ flops  324 x   64 x  105               278691840     100.0%      0.0%      0.0%
+ flops  325 x   32 x  105               279552000     100.0%      0.0%      0.0%
+ flops  330 x   32 x  105               283852800     100.0%      0.0%      0.0%
+ flops  325 x   96 x   64               287539200     100.0%      0.0%      0.0%
+ flops  330 x   96 x   64               291962880     100.0%      0.0%      0.0%
+ flops  128 x   55 x  125               295680000     100.0%      0.0%      0.0%
+ flops  350 x   32 x  105               301056000     100.0%      0.0%      0.0%
+ flops  350 x   96 x   64               309657600     100.0%      0.0%      0.0%
+ flops  375 x   32 x  105               322560000     100.0%      0.0%      0.0%
+ flops  224 x   96 x  105               325140480     100.0%      0.0%      0.0%
+ flops  224 x   77 x  100               331161600     100.0%      0.0%      0.0%
+ flops  375 x   96 x   64               331776000     100.0%      0.0%      0.0%
+ flops  128 x   96 x   64               339738624     100.0%      0.0%      0.0%
+ flops  324 x   77 x  125               349272000     100.0%      0.0%      0.0%
+ flops  324 x   77 x  128               357654528     100.0%      0.0%      0.0%
+ flops  325 x   77 x  128               358758400     100.0%      0.0%      0.0%
+ flops  330 x   77 x  128               364277760     100.0%      0.0%      0.0%
+ flops  324 x   96 x  105               365783040     100.0%      0.0%      0.0%
+ flops  205 x   96 x  100               377856000     100.0%      0.0%      0.0%
+ flops  325 x   96 x   32               383385600     100.0%      0.0%      0.0%
+ flops  350 x   77 x  128               386355200     100.0%      0.0%      0.0%
+ flops  330 x   96 x   32               389283840     100.0%      0.0%      0.0%
+ flops  350 x   96 x   32               412876800     100.0%      0.0%      0.0%
+ flops  128 x   77 x  125               413952000     100.0%      0.0%      0.0%
+ flops  375 x   77 x  128               413952000     100.0%      0.0%      0.0%
+ flops  119 x   32 x  125               426496000       0.0%    100.0%      0.0%
+ flops  375 x   96 x   32               442368000     100.0%      0.0%      0.0%
+ flops  128 x   96 x   32               452984832       0.0%    100.0%      0.0%
+ flops  324 x  100 x  125               453600000     100.0%      0.0%      0.0%
+ flops  128 x   64 x  105               454164480     100.0%      0.0%      0.0%
+ flops  119 x   96 x  125               479808000     100.0%      0.0%      0.0%
+ flops  324 x  128 x  105               487710720     100.0%      0.0%      0.0%
+ flops  352 x   77 x   96               499580928     100.0%      0.0%      0.0%
+ flops  325 x   55 x  125               500500000     100.0%      0.0%      0.0%
+ flops  330 x   55 x  125               508200000     100.0%      0.0%      0.0%
+ flops  325 x   64 x   64               511180800     100.0%      0.0%      0.0%
+ flops  330 x   64 x   64               519045120     100.0%      0.0%      0.0%
+ flops  119 x   64 x  100               536166400     100.0%      0.0%      0.0%
+ flops  350 x   55 x  125               539000000     100.0%      0.0%      0.0%
+ flops  350 x   64 x   64               550502400     100.0%      0.0%      0.0%
+ flops  324 x   96 x   96               573308928     100.0%      0.0%      0.0%
+ flops  325 x   96 x   96               575078400     100.0%      0.0%      0.0%
+ flops  375 x   55 x  125               577500000     100.0%      0.0%      0.0%
+ flops  224 x   64 x  105               578027520     100.0%      0.0%      0.0%
+ flops  330 x   96 x   96               583925760     100.0%      0.0%      0.0%
+ flops  375 x   64 x   64               589824000     100.0%      0.0%      0.0%
+ flops  128 x   64 x   64               603979776     100.0%      0.0%      0.0%
+ flops  350 x   96 x   96               619315200     100.0%      0.0%      0.0%
+ flops  128 x   32 x  100               629145600       0.0%    100.0%      0.0%
+ flops  352 x   77 x  100               650496000     100.0%      0.0%      0.0%
+ flops   25 x   32 x    5               663520000       0.0%    100.0%      0.0%
+ flops    5 x   32 x   25               663520000       0.0%    100.0%      0.0%
+ flops  375 x   96 x   96               663552000     100.0%      0.0%      0.0%
+ flops  205 x   64 x  100               671744000     100.0%      0.0%      0.0%
+ flops  352 x  100 x  100               675840000     100.0%      0.0%      0.0%
+ flops  325 x   64 x   32               681574400     100.0%      0.0%      0.0%
+ flops  330 x   64 x   32               692060160     100.0%      0.0%      0.0%
+ flops  128 x   96 x  100               707788800     100.0%      0.0%      0.0%
+ flops  224 x   77 x  125               724416000     100.0%      0.0%      0.0%
+ flops  350 x   64 x   32               734003200     100.0%      0.0%      0.0%
+ flops  375 x   64 x   32               786432000     100.0%      0.0%      0.0%
+ flops  128 x   64 x   32               805306368       0.0%    100.0%      0.0%
+ flops  205 x   96 x  125               826560000     100.0%      0.0%      0.0%
+ flops  325 x  100 x  105               873600000     100.0%      0.0%      0.0%
+ flops  325 x  105 x  100               873600000     100.0%      0.0%      0.0%
+ flops  330 x  100 x  105               887040000     100.0%      0.0%      0.0%
+ flops  330 x  105 x  100               887040000     100.0%      0.0%      0.0%
+ flops  352 x   64 x  105               908328960     100.0%      0.0%      0.0%
+ flops  350 x  100 x  105               940800000     100.0%      0.0%      0.0%
+ flops  350 x  105 x  100               940800000     100.0%      0.0%      0.0%
+ flops  375 x  100 x  105              1008000000     100.0%      0.0%      0.0%
+ flops  375 x  105 x  100              1008000000     100.0%      0.0%      0.0%
+ flops  324 x   64 x   96              1019215872     100.0%      0.0%      0.0%
+ flops  325 x   64 x   96              1022361600     100.0%      0.0%      0.0%
+ flops  330 x   64 x   96              1038090240     100.0%      0.0%      0.0%
+ flops  325 x   32 x  100              1064960000     100.0%      0.0%      0.0%
+ flops  325 x   64 x  100              1064960000     100.0%      0.0%      0.0%
+ flops  330 x   32 x  100              1081344000     100.0%      0.0%      0.0%
+ flops  330 x   64 x  100              1081344000     100.0%      0.0%      0.0%
+ flops  350 x   64 x   96              1101004800     100.0%      0.0%      0.0%
+ flops  352 x   77 x  125              1138368000     100.0%      0.0%      0.0%
+ flops  350 x   64 x  100              1146880000     100.0%      0.0%      0.0%
+ flops  350 x   32 x  100              1146880000     100.0%      0.0%      0.0%
+ flops  352 x   77 x  128              1165688832     100.0%      0.0%      0.0%
+ flops  119 x   64 x  125              1172864000     100.0%      0.0%      0.0%
+ flops  375 x   64 x   96              1179648000     100.0%      0.0%      0.0%
+ flops  352 x   96 x  105              1192181760     100.0%      0.0%      0.0%
+ flops  375 x   32 x  100              1228800000     100.0%      0.0%      0.0%
+ flops  375 x   64 x  100              1228800000     100.0%      0.0%      0.0%
+ flops  224 x   96 x  100              1238630400     100.0%      0.0%      0.0%
+ flops  324 x   64 x  100              1327104000     100.0%      0.0%      0.0%
+ flops  324 x   96 x  128              1337720832     100.0%      0.0%      0.0%
+ flops  325 x   96 x  128              1341849600     100.0%      0.0%      0.0%
+ flops  330 x   96 x  128              1362493440     100.0%      0.0%      0.0%
+ flops  128 x   32 x  125              1376256000       0.0%    100.0%      0.0%
+ flops  350 x   96 x  128              1445068800     100.0%      0.0%      0.0%
+ flops  205 x   64 x  125              1469440000     100.0%      0.0%      0.0%
+ flops  352 x  100 x  125              1478400000     100.0%      0.0%      0.0%
+ flops  324 x   96 x  100              1542758400     100.0%      0.0%      0.0%
+ flops  128 x   96 x  125              1548288000     100.0%      0.0%      0.0%
+ flops  375 x   96 x  128              1548288000     100.0%      0.0%      0.0%
+ flops   25 x   13 x   25              1573000000       0.0%    100.0%      0.0%
+ flops  352 x  128 x  105              1589575680     100.0%      0.0%      0.0%
+ flops  128 x   64 x  100              1730150400     100.0%      0.0%      0.0%
+ flops   25 x   23 x   25              1739375000       0.0%    100.0%      0.0%
+ flops  325 x   64 x  125              1747200000     100.0%      0.0%      0.0%
+ flops  330 x   64 x  125              1774080000     100.0%      0.0%      0.0%
+ flops  324 x  128 x  100              1857945600     100.0%      0.0%      0.0%
+ flops  352 x   96 x   96              1868562432     100.0%      0.0%      0.0%
+ flops  350 x   64 x  125              1881600000     100.0%      0.0%      0.0%
+ flops  325 x  125 x  105              1911000000     100.0%      0.0%      0.0%
+ flops  325 x  105 x  125              1911000000     100.0%      0.0%      0.0%
+ flops  330 x  125 x  105              1940400000     100.0%      0.0%      0.0%
+ flops  330 x  105 x  125              1940400000     100.0%      0.0%      0.0%
+ flops  375 x   64 x  125              2016000000     100.0%      0.0%      0.0%
+ flops  350 x  125 x  105              2058000000     100.0%      0.0%      0.0%
+ flops  350 x  105 x  125              2058000000     100.0%      0.0%      0.0%
+ flops  224 x   64 x  100              2202009600     100.0%      0.0%      0.0%
+ flops  375 x  125 x  105              2205000000     100.0%      0.0%      0.0%
+ flops  375 x  105 x  125              2205000000     100.0%      0.0%      0.0%
+ flops  324 x   64 x  125              2322432000     100.0%      0.0%      0.0%
+ flops  325 x   32 x  125              2329600000     100.0%      0.0%      0.0%
+ flops  330 x   32 x  125              2365440000     100.0%      0.0%      0.0%
+ flops  324 x   64 x  128              2378170368     100.0%      0.0%      0.0%
+ flops  325 x   64 x  128              2385510400     100.0%      0.0%      0.0%
+ flops  330 x   64 x  128              2422210560     100.0%      0.0%      0.0%
+ flops   25 x   32 x   32              2433024000       0.0%    100.0%      0.0%
+ flops  350 x   32 x  125              2508800000     100.0%      0.0%      0.0%
+ flops  350 x   64 x  128              2569011200     100.0%      0.0%      0.0%
+ flops  375 x   32 x  125              2688000000     100.0%      0.0%      0.0%
+ flops  224 x   96 x  125              2709504000     100.0%      0.0%      0.0%
+ flops  375 x   64 x  128              2752512000     100.0%      0.0%      0.0%
+ flops  324 x   96 x  125              3048192000     100.0%      0.0%      0.0%
+ flops   25 x   25 x   55              3176250000       0.0%    100.0%      0.0%
+ flops  352 x   64 x   96              3321888768     100.0%      0.0%      0.0%
+ flops  325 x  100 x  100              3328000000     100.0%      0.0%      0.0%
+ flops  330 x  100 x  100              3379200000     100.0%      0.0%      0.0%
+ flops  350 x  100 x  100              3584000000     100.0%      0.0%      0.0%
+ flops  128 x   64 x  125              3784704000     100.0%      0.0%      0.0%
+ flops  375 x  100 x  100              3840000000     100.0%      0.0%      0.0%
+ flops  324 x  128 x  125              4064256000     100.0%      0.0%      0.0%
+ flops  352 x   64 x  100              4325376000     100.0%      0.0%      0.0%
+ flops  352 x   96 x  128              4359979008     100.0%      0.0%      0.0%
+ flops  224 x   64 x  125              4816896000     100.0%      0.0%      0.0%
+ flops  352 x   96 x  100              5028249600     100.0%      0.0%      0.0%
+ flops  352 x  128 x  100              6055526400     100.0%      0.0%      0.0%
+ flops  325 x  125 x  100              7280000000     100.0%      0.0%      0.0%
+ flops  325 x  100 x  125              7280000000     100.0%      0.0%      0.0%
+ flops  330 x  125 x  100              7392000000     100.0%      0.0%      0.0%
+ flops  330 x  100 x  125              7392000000     100.0%      0.0%      0.0%
+ flops  352 x   64 x  125              7569408000     100.0%      0.0%      0.0%
+ flops  352 x   64 x  128              7751073792     100.0%      0.0%      0.0%
+ flops  350 x  125 x  100              7840000000     100.0%      0.0%      0.0%
+ flops  350 x  100 x  125              7840000000     100.0%      0.0%      0.0%
+ flops  375 x  125 x  100              8400000000     100.0%      0.0%      0.0%
+ flops  375 x  100 x  125              8400000000     100.0%      0.0%      0.0%
+ flops  352 x   96 x  125              9934848000     100.0%      0.0%      0.0%
+ flops   25 x   25 x   64             11088000000       0.0%    100.0%      0.0%
+ flops  352 x  128 x  125             13246464000     100.0%      0.0%      0.0%
+ flops   25 x   25 x   32             14784000000       0.0%    100.0%      0.0%
+ flops  325 x  125 x  125             15925000000     100.0%      0.0%      0.0%
+ flops  330 x  125 x  125             16170000000     100.0%      0.0%      0.0%
+ flops  350 x  125 x  125             17150000000     100.0%      0.0%      0.0%
+ flops  375 x  125 x  125             18375000000     100.0%      0.0%      0.0%
+ flops   25 x   32 x   25            182468000000       0.0%    100.0%      0.0%
+ flops total                       585.635112E+09      61.7%     38.3%      0.0%
+ flops max/rank                     16.152103E+09      60.3%     39.7%      0.0%
+ matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
+ matmuls total                            5611104       1.1%     98.9%      0.0%
+ number of processed stacks                144940      43.1%     56.9%      0.0%
+ average stack size                                     1.0      67.3       0.0
+ marketing flops                   690.773688E+09
+ -------------------------------------------------------------------------------
+ # multiplications                            258
+ max memory usage/rank             365.178880E+06
+ # max total images/rank                        3
+ # MPI messages exchanged                  544896
+ # MPI messages filtered                        0
+ MPI messages size (elements):
+  total size                         6.518811E+09
+  min size                           0.000000E+00
+  max size                          48.000000E+03
+  average size                      11.963403E+03
+ MPI breakdown and total messages size (bytes):
+             size <=      128               79200                        0
+       128 < size <=     8192                   0                        0
+      8192 < size <=    32768              108768               2983302080
+     32768 < size <=   131072              255200              20305194624
+    131072 < size <=  4194304              101728              28862159040
+   4194304 < size <= 16777216                   0                        0
+  16777216 < size                               0                        0
+ -------------------------------------------------------------------------------
+ Warning: using a non-square number of MPI ranks might lead to poor performance.
+          used ranks: 48
+          suggested : 49 100
+ -------------------------------------------------------------------------------
+
+ MEMORY| Estimated peak process memory [MiB]                                 350
+
+ -------------------------------------------------------------------------------
+ ----                             MULTIGRID INFO                            ----
+ -------------------------------------------------------------------------------
+ count for grid        1:         313585          cutoff [a.u.]          150.00
+ count for grid        2:         242505          cutoff [a.u.]           50.00
+ count for grid        3:         144118          cutoff [a.u.]           16.67
+ count for grid        4:          84432          cutoff [a.u.]            5.56
+ total gridlevel count  :         784640
+
+ -------------------------------------------------------------------------------
+ -                                                                             -
+ -                         MESSAGE PASSING PERFORMANCE                         -
+ -                                                                             -
+ -------------------------------------------------------------------------------
+
+ ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
+ MP_Group                5         0.000
+ MP_Bcast              471         0.008             790906.            46502.16
+ MP_Allreduce        13061         1.021               9426.              120.58
+ MP_Sync                50         0.001
+ MP_Alltoall          4822         7.567             830060.              528.93
+ MP_SendRecv           752        -0.004               1046.                0.00
+ MP_ISendRecv         4512         0.007              50112.            31811.99
+ MP_Wait             36424         1.749
+ MP_comm_split          46         0.018
+ MP_ISend            26888         0.062              80640.            34735.30
+ MP_IRecv            26888         0.019              79905.           114184.15
+ MP_Recv               153         0.006             281141.             6621.64
+ MP_Memory           21152         0.049
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ -                                                                             -
+ -                           R E F E R E N C E S                               -
+ -                                                                             -
+ -------------------------------------------------------------------------------
+
+ CP2K version 4.1, the CP2K developers group (2016).
+ CP2K is freely available from https://www.cp2k.org/ .
+
+ Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
+ Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
+ GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
+ http://dx.doi.org/10.1002/9781118670712.ch8
+
+
+ Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
+ PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+ http://dx.doi.org/10.1016/j.parco.2014.03.012
+
+
+ Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
+ WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
+ CP2K: atomistic simulations of condensed matter systems.
+ http://dx.doi.org/10.1002/wcms.1159
+
+
+ Grimme, S; Ehrlich, S; Goerigk, L.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
+ Effect of the damping function in dispersion corrected density functional theory.
+ http://dx.doi.org/10.1002/jcc.21759
+
+
+ Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
+ JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
+ A consistent and accurate ab initio parametrization of density
+ functional dispersion correction (DFT-D) for the 94 elements H-Pu.
+ http://dx.doi.org/10.1063/1.3382344
+
+
+ VandeVondele, J; Hutter, J.
+ JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
+ Gaussian basis sets for accurate calculations on molecular systems in
+ gas and condensed phases.
+ http://dx.doi.org/10.1063/1.2770708
+
+
+ Genovese, L; Deutsch, T; Goedecker, S.
+ JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).
+ Efficient and accurate three-dimensional Poisson solver for surface
+ problems.
+ http://dx.doi.org/10.1063/1.2754685
+
+
+ Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G.
+ JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).
+ Efficient solution of Poisson's equation with free boundary conditions.
+ http://dx.doi.org/10.1063/1.2335442
+
+
+ Krack, M.
+ THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+ http://dx.doi.org/10.1007/s00214-005-0655-y
+
+
+ VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
+ Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+ http://dx.doi.org/10.1016/j.cpc.2004.12.014
+
+
+ Kolafa, J.
+ JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
+ Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
+ http://dx.doi.org/10.1002/jcc.10385
+
+
+ VandeVondele, J; Hutter, J.
+ JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
+ An efficient orbital transformation method for electronic structure
+ calculations.
+ http://dx.doi.org/10.1063/1.1543154
+
+
+ Hartwigsen, C; Goedecker, S; Hutter, J.
+ PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+ http://dx.doi.org/10.1103/PhysRevB.58.3641
+
+
+ Lippert, G; Hutter, J; Parrinello, M.
+ MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
+ A hybrid Gaussian and plane wave density functional scheme.
+ http://dx.doi.org/10.1080/002689797170220
+
+
+ Perdew, JP; Burke, K; Ernzerhof, M.
+ PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
+ Generalized gradient approximation made simple.
+ http://dx.doi.org/10.1103/PhysRevLett.77.3865
+
+
+ Goedecker, S; Teter, M; Hutter, J.
+ PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
+ Separable dual-space Gaussian pseudopotentials.
+ http://dx.doi.org/10.1103/PhysRevB.54.1703
+
+
+ -------------------------------------------------------------------------------
+ -                                                                             -
+ -                                T I M I N G                                  -
+ -                                                                             -
+ -------------------------------------------------------------------------------
+ SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
+                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
+ CP2K                                 1  1.0    0.037    0.040   48.013   48.014
+ cp_geo_opt                           1  2.0    0.001    0.001   47.660   47.667
+ geoopt_bfgs                          1  3.0    0.005    0.006   47.658   47.666
+ cp_eval_at                           4  4.0    0.002    0.010   47.548   47.556
+ qs_forces                            4  5.0    0.001    0.002   47.546   47.547
+ qs_energies                          4  6.0    0.002    0.002   36.827   36.830
+ scf_env_do_scf                       4  7.0    0.001    0.001   25.156   25.613
+ scf_env_do_scf_inner_loop            8  8.0    0.001    0.003   25.134   25.591
+ rebuild_ks_matrix                   12  9.0    0.000    0.000   24.868   24.886
+ qs_ks_build_kohn_sham_matrix        12 10.0    0.003    0.004   24.868   24.886
+ qs_ks_update_qs_env                  8  9.0    0.000    0.000   15.285   15.296
+ pw_transfer                        424 13.0    0.026    0.035   13.647   14.481
+ fft_wrap_pw1pw2                    424 14.0    0.004    0.005   13.622   14.456
+ fft_wrap_pw1pw2_150                280 15.0    0.632    0.712   13.119   13.962
+ fft3d_ps                           424 16.0    5.753    6.237   11.596   12.385
+ qs_vxc_create                       12 11.0    0.001    0.001   10.212   10.253
+ xc_vxc_pw_create                    12 12.0    0.115    0.146   10.212   10.252
+ sum_up_and_integrate                12 11.0    0.021    0.028    9.798    9.823
+ integrate_v_rspace                  24 12.0    2.084    6.672    9.777    9.800
+ qs_ks_update_qs_env_forces           4  6.0    0.000    0.000    9.591    9.597
+ qs_rho_update_rho                   12  9.2    0.000    0.000    7.618    7.620
+ calculate_rho_elec                  24 10.2    1.196    3.809    7.618    7.620
+ scf_post_calculation_gpw             4  7.0    0.001    0.001    7.311    7.412
+ mp_alltoall_d11v                  1824 14.3    5.794    7.017    5.794    7.017
+ density_rs2pw                       24 11.2    0.001    0.001    5.958    6.716
+ rs_pw_transfer                     212 12.9    0.003    0.003    5.698    6.443
+ write_available_results              4  8.0    0.000    0.001    6.230    6.331
+ mp_alltoall_z22v                   424 18.0    5.062    6.319    5.062    6.319
+ rs_distribute_matrix                56 12.0    0.110    0.202    5.064    6.264
+ cp_fm_syevd                         46 11.0    3.328    6.176    6.213    6.250
+ cp_fm_syevd_base                    46 12.4    2.819    6.006    2.819    6.006
+ write_mo_dependent_results           4  9.0    0.007    0.008    5.511    5.612
+ calculate_projected_dos              8 10.0    0.149    0.249    5.450    5.550
+ xc_rho_set_and_dset_create          12 13.0    0.056    0.067    4.917    5.363
+ mp_waitany                        2552 14.7    3.668    4.384    3.668    4.384
+ yz_to_x                            184 16.7    0.243    0.274    3.067    4.136
+ rs_pw_transfer_RS2PW_150            32 12.8    0.417    0.512    3.346    4.131
+ qs_scf_new_mos                       8  9.0    0.000    0.001    4.077    4.087
+ pw_poisson_solve                    12 11.0    0.212    0.237    4.053    4.053
+ eigensolver_dbcsr                   16 10.0    0.001    0.001    3.732    3.739
+ init_scf_run                         4  7.0    0.001    0.001    3.585    3.589
+ scf_env_initial_rho_setup            4  8.0    0.001    0.001    3.420    3.423
+ x_to_yz                            192 17.3    0.489    0.555    2.726    2.881
+ potential_pw2rs                     24 13.0    0.002    0.002    2.816    2.851
+ cp_fm_power                         18 11.1    0.022    0.025    2.670    2.689
+ wfi_extrapolate                      4  9.0    0.000    0.001    2.426    2.429
+ dbcsr_multiply_generic             258 12.5    0.009    0.009    1.914    1.964
+ ot_eigensolver                       8 11.0    0.002    0.002    1.713    1.719
+ xc_functional_eval                  12 14.0    0.000    0.000    1.192    1.626
+ pbe_lsd_eval                        12 15.0    1.192    1.625    1.192    1.625
+ rs_pw_transfer_PW2RS_150            36 13.9    0.806    0.873    1.503    1.558
+ ps_wavelet_solve                    12 12.0    0.793    0.914    1.307    1.390
+ multiply_cannon                    258 13.5    0.024    0.027    1.145    1.299
+ write_mo_set_to_restart              8  9.0    0.001    0.042    0.697    1.152
+ cp_fm_write_unformatted             11  9.4    0.528    1.124    0.704    1.133
+ write_mo_set_low                     4 10.0    0.000    0.002    0.696    1.126
+ build_core_hamiltonian_matrix_       4  6.0    0.000    0.000    0.928    1.115
+ mp_waitall_1                     33872 15.7    0.979    1.106    0.979    1.106
+ qs_scf_post_charges                  4  8.0    0.001    0.004    1.079    1.081
+ lowdin_population_analysis           4  9.0    0.001    0.001    1.079    1.079
+ mp_send_dv                          11 10.7    0.175    1.048    0.175    1.048
+ dbcsr_complete_redistribute        384 13.1    0.072    0.089    0.966    1.039
+ build_core_ppnl_forces               4  7.0    0.834    1.003    0.835    1.004
+ -------------------------------------------------------------------------------
+
+ The number of warnings for this run is : 12
+
+ -------------------------------------------------------------------------------
+  **** **** ******  **  PROGRAM ENDED AT                 2018-12-21 17:07:02.623
+ ***** ** ***  *** **   PROGRAM RAN ON                                      c579
+ **    ****   ******    PROGRAM RAN BY                                  jagermar
+ ***** **    ** ** **   PROGRAM PROCESS ID                                 24081
+  **** **  *******  **  PROGRAM STOPPED IN /homeappl/home/jagermar/programs/crit
+                                           catworks/tests/dummy_db/output/cp2k_c
+                                           alculations/cp2k_run_id_86
diff --git a/regtests/regtests.py b/regtests/regtests.py
index ac3d5b0..c02d0ac 100644
--- a/regtests/regtests.py
+++ b/regtests/regtests.py
@@ -781,6 +781,44 @@ class TestGeoOpt(unittest.TestCase):
         self.assertTrue(np.array_equal(result_end, expected_end))
 
 
+class TestGeoOptMaxSteps(unittest.TestCase):
+    """Tests that if a maximum number of steps is reached in geometry
+    optimization, the correct amount of frames is reported.
+    """
+    @classmethod
+    def setUpClass(cls):
+        cls.results = get_result("geo_opt/max_steps")
+
+    def test_geometry_optimization_converged(self):
+        result = self.results["geometry_optimization_converged"]
+        self.assertFalse(result)
+
+    def test_number_of_frames_in_sequence(self):
+        result = self.results["number_of_frames_in_sequence"]
+        self.assertEqual(result, 3)
+
+    def test_frame_sequence_to_sampling_ref(self):
+        result = self.results["frame_sequence_to_sampling_ref"]
+        self.assertEqual(result, 0)
+
+    def test_frame_sequence_local_frames_ref(self):
+        result = self.results["frame_sequence_local_frames_ref"]
+        expected_result = np.array([0, 1, 2])
+        self.assertTrue(np.array_equal(result, expected_result))
+
+    def test_sampling_method(self):
+        result = self.results["sampling_method"]
+        self.assertEqual(result, "geometry_optimization")
+
+    def test_frame_sequence_potential_energy(self):
+        result = self.results["frame_sequence_potential_energy"]
+        self.assertEqual(len(result), 3)
+
+    def test_atom_positions(self):
+        result = self.results["atom_positions"]
+        self.assertEqual(len(result), 3)
+
+
 class TestGeoOptTrajFormats(unittest.TestCase):
     """Different trajectory formats in geometry optimization.
     """
@@ -1370,6 +1408,7 @@ if __name__ == '__main__':
         suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
         suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
         suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptMaxSteps))
         suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
         suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
         suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
-- 
GitLab