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 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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