N E dE d eps ncg rms rms(c)
DAV: 1 0.603751199417E+03 0.60375E+03 -0.54195E+04 6656 0.668E+02
DAV: 2 -0.988156935891E+02 -0.70257E+03 -0.69218E+03 9536 0.185E+02
DAV: 3 -0.139238138352E+03 -0.40422E+02 -0.40357E+02 12992 0.403E+01
DAV: 4 -0.139607514496E+03 -0.36938E+00 -0.36934E+00 9216 0.360E+00
DAV: 5 -0.139613967540E+03 -0.64530E-02 -0.64530E-02 11136 0.365E-01 0.312E+01
DAV: 6 -0.127711827481E+03 0.11902E+02 -0.32699E+01 8192 0.113E+01 0.160E+01
DAV: 7 -0.127745867046E+03 -0.34040E-01 -0.26627E+00 11264 0.327E+00 0.874E+00
DAV: 8 -0.127812729187E+03 -0.66862E-01 -0.83297E-01 7936 0.190E+00 0.152E+00
DAV: 9 -0.127760247318E+03 0.52482E-01 -0.29679E-01 9792 0.108E+00 0.485E-01
DAV: 10 -0.127760654648E+03 -0.40733E-03 -0.18491E-02 9216 0.314E-01 0.221E-01
DAV: 11 -0.127762633181E+03 -0.19785E-02 -0.29224E-03 9728 0.143E-01 0.132E-01
DAV: 12 -0.127762568048E+03 0.65133E-04 -0.64874E-04 10048 0.571E-02 0.363E-02
DAV: 13 -0.127762616998E+03 -0.48950E-04 -0.77755E-05 9728 0.190E-02 0.279E-02
DAV: 14 -0.127762616008E+03 0.99027E-06 -0.48378E-05 9984 0.151E-02 0.628E-03
DAV: 15 -0.127762616312E+03 -0.30449E-06 -0.41340E-06 9664 0.479E-03
1 F= -.12776262E+03 E0= -.12776262E+03 d E =-.118374E-22
Linear response reoptimize wavefunctions
DAV: 1 -0.127762616366E+03 -0.53346E-07 -0.22113E-07 10240 0.115E-03
DAV: 2 -0.127762616366E+03 -0.46384E-09 -0.33490E-09 7616 0.138E-04
DAV: 3 -0.127762616366E+03 0.96406E-10 -0.42198E-10 8320 0.418E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.652232968693E+03 -0.65223E+03 0.38032E+03 16267 0.131E+02
RMM: 2 -0.598824693204E+03 0.53408E+02 -0.19208E+02 13758 0.287E+01
RMM: 3 -0.606195839901E+03 -0.73711E+01 -0.41253E+01 17228 0.966E+00
RMM: 4 -0.607572729099E+03 -0.13769E+01 -0.10475E+01 18056 0.405E+00
RMM: 5 -0.607919633797E+03 -0.34690E+00 -0.23696E+00 18017 0.165E+00
RMM: 6 -0.607891144310E+03 0.28489E-01 -0.98080E-02 18127 0.702E-01
RMM: 7 -0.607958299378E+03 -0.67155E-01 -0.45581E-01 18180 0.309E-01
RMM: 8 -0.607949723068E+03 0.85763E-02 -0.16891E-01 18343 0.145E-01
RMM: 9 -0.607935294307E+03 0.14429E-01 -0.44466E-02 18540 0.741E-02
RMM: 10 -0.607937281847E+03 -0.19875E-02 -0.48680E-02 18778 0.401E-02
RMM: 11 -0.607934117070E+03 0.31648E-02 -0.22502E-02 19085 0.243E-02
RMM: 12 -0.607932888050E+03 0.12290E-02 -0.64353E-03 19168 0.166E-02
RMM: 13 -0.607932683106E+03 0.20494E-03 -0.65427E-03 19243 0.130E-02
RMM: 14 -0.607932111412E+03 0.57169E-03 0.77019E-04 19258 0.112E-02
RMM: 15 -0.607931628460E+03 0.48295E-03 0.43211E-03 19275 0.103E-02
RMM: 16 -0.607932217780E+03 -0.58932E-03 -0.97398E-04 19235 0.981E-03
RMM: 17 -0.607931402311E+03 0.81547E-03 0.60603E-03 19209 0.958E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.644399797777E+03 -0.64440E+03 0.38585E+03 16169 0.129E+02
RMM: 2 -0.597871851437E+03 0.46528E+02 -0.18737E+02 13666 0.285E+01
RMM: 3 -0.605669620764E+03 -0.77978E+01 -0.41714E+01 17008 0.963E+00
RMM: 4 -0.607071303503E+03 -0.14017E+01 -0.10430E+01 17867 0.402E+00
RMM: 5 -0.607361071386E+03 -0.28977E+00 -0.17135E+00 17995 0.158E+00
RMM: 6 -0.607406099526E+03 -0.45028E-01 -0.28175E-01 18074 0.650E-01
RMM: 7 -0.607415446133E+03 -0.93466E-02 -0.85752E-02 18134 0.281E-01
RMM: 8 -0.607417750094E+03 -0.23040E-02 -0.16170E-02 18324 0.131E-01
RMM: 9 -0.607418205597E+03 -0.45550E-03 -0.11221E-02 18539 0.667E-02
RMM: 10 -0.607418445502E+03 -0.23990E-03 0.25677E-03 18772 0.364E-02
RMM: 11 -0.607418434358E+03 0.11144E-04 0.10769E-04 19134 0.223E-02
RMM: 12 -0.607418547633E+03 -0.11328E-03 0.80327E-04 19170 0.153E-02
RMM: 13 -0.607418488038E+03 0.59595E-04 -0.88508E-04 19267 0.120E-02
RMM: 14 -0.607418570590E+03 -0.82551E-04 0.31684E-05 19295 0.103E-02
RMM: 15 -0.607418498123E+03 0.72466E-04 -0.26481E-04 19302 0.949E-03
RMM: 16 -0.607418586672E+03 -0.88549E-04 -0.24967E-04 19277 0.906E-03
RMM: 17 -0.607418508472E+03 0.78200E-04 0.20058E-04 19214 0.886E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.652108403195E+03 -0.65211E+03 0.38098E+03 16331 0.132E+02
RMM: 2 -0.597910190951E+03 0.54198E+02 -0.18875E+02 13800 0.284E+01
RMM: 3 -0.605637939679E+03 -0.77277E+01 -0.40948E+01 17227 0.950E+00
RMM: 4 -0.606968260247E+03 -0.13303E+01 -0.10565E+01 18095 0.398E+00
RMM: 5 -0.607247434373E+03 -0.27917E+00 -0.19752E+00 18120 0.163E+00
RMM: 6 -0.607294478285E+03 -0.47044E-01 -0.43922E-01 18192 0.691E-01
RMM: 7 -0.607300058355E+03 -0.55801E-02 -0.14662E-01 18240 0.303E-01
RMM: 8 -0.607294823239E+03 0.52351E-02 0.26751E-02 18394 0.143E-01
RMM: 9 -0.607297287588E+03 -0.24643E-02 -0.88567E-04 18570 0.730E-02
RMM: 10 -0.607298444922E+03 -0.11573E-02 -0.96361E-03 18787 0.398E-02
RMM: 11 -0.607299211443E+03 -0.76652E-03 -0.76022E-03 19084 0.241E-02
RMM: 12 -0.607299168218E+03 0.43224E-04 -0.14555E-03 19196 0.164E-02
RMM: 13 -0.607299013431E+03 0.15479E-03 0.12957E-03 19295 0.129E-02
RMM: 14 -0.607298870429E+03 0.14300E-03 0.34444E-03 19295 0.111E-02
RMM: 15 -0.607298980639E+03 -0.11021E-03 0.13533E-04 19308 0.103E-02
RMM: 16 -0.607298868121E+03 0.11252E-03 0.20276E-03 19273 0.985E-03
RMM: 17 -0.607298987114E+03 -0.11899E-03 0.49644E-04 19260 0.963E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118019179098E+02 -0.11802E+02 -0.67601E+01 16209 0.515E+00
RMM: 2 -0.134121864835E+02 -0.16103E+01 -0.76604E-01 15407 0.130E+00
RMM: 3 -0.134685763760E+02 -0.56390E-01 -0.21372E-01 18126 0.474E-01
RMM: 4 -0.134759890427E+02 -0.74127E-02 -0.32392E-02 18525 0.180E-01
RMM: 5 -0.134771263268E+02 -0.11373E-02 -0.56818E-03 18592 0.722E-02
RMM: 6 -0.134772928664E+02 -0.16654E-03 -0.92175E-04 18511 0.317E-02
RMM: 7 -0.134773228046E+02 -0.29938E-04 -0.59422E-04 18371 0.150E-02
RMM: 8 -0.134773290665E+02 -0.62619E-05 -0.38750E-05 18091 0.743E-03
RMM: 9 -0.134773308161E+02 -0.17496E-05 -0.16681E-04 17964 0.384E-03
RMM: 10 -0.134773312419E+02 -0.42579E-06 0.57311E-06 17733 0.206E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117597616000E+02 -0.11760E+02 -0.67406E+01 16149 0.511E+00
RMM: 2 -0.131227274547E+02 -0.13630E+01 -0.84599E-01 15388 0.127E+00
RMM: 3 -0.131705809614E+02 -0.47854E-01 -0.17650E-01 17894 0.445E-01
RMM: 4 -0.131773184314E+02 -0.67375E-02 -0.27331E-02 18315 0.167E-01
RMM: 5 -0.131782761094E+02 -0.95768E-03 -0.50555E-03 18471 0.685E-02
RMM: 6 -0.131784416972E+02 -0.16559E-03 -0.67405E-04 18426 0.307E-02
RMM: 7 -0.131784750319E+02 -0.33335E-04 -0.86637E-04 18305 0.145E-02
RMM: 8 -0.131784826858E+02 -0.76539E-05 0.65806E-05 17998 0.721E-03
RMM: 9 -0.131784848745E+02 -0.21887E-05 -0.23937E-04 17829 0.375E-03
RMM: 10 -0.131784855175E+02 -0.64299E-06 0.26173E-05 17505 0.202E-03
RMM: 11 -0.131784857115E+02 -0.19398E-06 -0.73861E-05 16808 0.117E-03
RMM: 12 -0.131784857792E+02 -0.67675E-07 0.12376E-05 15720 0.754E-04
RMM: 13 -0.131784858027E+02 -0.23580E-07 -0.26163E-05 14672 0.563E-04
RMM: 14 -0.131784858111E+02 -0.83151E-08 0.55856E-06 13950 0.474E-04
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114162613988E+02 -0.11416E+02 -0.64425E+01 16176 0.515E+00
RMM: 2 -0.129829307564E+02 -0.15667E+01 -0.77971E-01 15537 0.132E+00
RMM: 3 -0.130354555729E+02 -0.52525E-01 -0.18748E-01 18114 0.473E-01
RMM: 4 -0.130421082793E+02 -0.66527E-02 -0.28699E-02 18517 0.181E-01
RMM: 5 -0.130431312369E+02 -0.10230E-02 -0.50259E-03 18595 0.728E-02
RMM: 6 -0.130432912025E+02 -0.15997E-03 -0.10659E-03 18573 0.325E-02
RMM: 7 -0.130433202007E+02 -0.28998E-04 -0.65555E-04 18423 0.153E-02
RMM: 8 -0.130433270207E+02 -0.68200E-05 -0.10442E-05 18093 0.763E-03
RMM: 9 -0.130433287908E+02 -0.17701E-05 -0.18070E-04 17910 0.395E-03
RMM: 10 -0.130433293057E+02 -0.51484E-06 0.10822E-05 17820 0.212E-03
RMM: 11 -0.130433294351E+02 -0.12948E-06 -0.56700E-05 17244 0.121E-03
RMM: 12 -0.130433294818E+02 -0.46648E-07 0.74777E-06 16150 0.772E-04
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118019179098E+02 -0.11802E+02 -0.67601E+01 16209 0.515E+00
RMM: 2 -0.134121864835E+02 -0.16103E+01 -0.76604E-01 15407 0.130E+00 0.603E+00
RMM: 3 -0.125500914875E+02 0.86209E+00 -0.17213E+00 15078 0.184E+00 0.301E+00
RMM: 4 -0.122061516586E+02 0.34394E+00 -0.88232E-01 15382 0.145E+00 0.103E+00
RMM: 5 -0.120974435765E+02 0.10871E+00 -0.55659E-02 15265 0.469E-01 0.228E-01
RMM: 6 -0.120842537072E+02 0.13190E-01 -0.16882E-02 17246 0.188E-01 0.130E-01
RMM: 7 -0.120675786696E+02 0.16675E-01 -0.35285E-03 16561 0.951E-02 0.594E-02
RMM: 8 -0.120664385395E+02 0.11401E-02 -0.12814E-03 17775 0.430E-02 0.135E-02
RMM: 9 -0.120650690339E+02 0.13695E-02 -0.32570E-04 18003 0.201E-02 0.578E-03
RMM: 10 -0.120649456268E+02 0.12341E-03 -0.17414E-04 18593 0.101E-02 0.598E-03
RMM: 11 -0.120650068751E+02 -0.61248E-04 -0.30599E-05 18752 0.564E-03 0.166E-03
RMM: 12 -0.120649805534E+02 0.26322E-04 -0.52267E-05 18841 0.361E-03 0.979E-04
RMM: 13 -0.120649987622E+02 -0.18209E-04 -0.21472E-05 18872 0.263E-03 0.305E-04
RMM: 14 -0.120650008041E+02 -0.20419E-05 -0.25699E-05 18586 0.221E-03 0.289E-04
RMM: 15 -0.120649983622E+02 0.24419E-05 -0.20934E-05 17692 0.201E-03 0.758E-05
RMM: 16 -0.120649997833E+02 -0.14211E-05 -0.16793E-05 16529 0.193E-03 0.281E-05
RMM: 17 -0.120650006514E+02 -0.86809E-06 -0.16686E-05 16005 0.190E-03 0.364E-05
RMM: 18 -0.120650004349E+02 0.21646E-06 -0.15893E-05 15710 0.189E-03 0.266E-05
RMM: 19 -0.120650004020E+02 0.32907E-07 -0.19214E-05 15508 0.188E-03 0.322E-05
RMM: 20 -0.120650002032E+02 0.19882E-06 -0.17463E-05 15395 0.188E-03 0.208E-05
RMM: 21 -0.120650000255E+02 0.17773E-06 -0.18495E-05 15275 0.188E-03 0.284E-05
RMM: 22 -0.120650004911E+02 -0.46563E-06 -0.18367E-05 15210 0.188E-03 0.229E-05
RMM: 23 -0.120650002324E+02 0.25876E-06 -0.18957E-05 15073 0.188E-03 0.271E-05
RMM: 24 -0.120650002572E+02 -0.24838E-07 -0.17354E-05 14987 0.187E-03 0.234E-05
RMM: 25 -0.120650000231E+02 0.23412E-06 -0.15735E-05 14877 0.187E-03 0.271E-05
RMM: 26 -0.120650002359E+02 -0.21282E-06 -0.17035E-05 14781 0.187E-03 0.240E-05
RMM: 27 -0.120650000024E+02 0.23348E-06 -0.15671E-05 14713 0.187E-03 0.267E-05
RMM: 28 -0.120650005728E+02 -0.57039E-06 -0.20219E-05 14629 0.187E-03 0.240E-05
RMM: 29 -0.120650000639E+02 0.50887E-06 -0.16586E-05 14567 0.187E-03 0.256E-05
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117597616000E+02 -0.11760E+02 -0.67406E+01 16149 0.511E+00
RMM: 2 -0.131227274547E+02 -0.13630E+01 -0.84599E-01 15388 0.127E+00 0.604E+00
RMM: 3 -0.121540226438E+02 0.96870E+00 -0.17639E+00 15027 0.185E+00 0.302E+00
RMM: 4 -0.118813482661E+02 0.27267E+00 -0.84118E-01 15203 0.142E+00 0.107E+00
RMM: 5 -0.117530893348E+02 0.12826E+00 -0.36362E-02 15462 0.431E-01 0.390E-01
RMM: 6 -0.117414689277E+02 0.11620E-01 -0.10630E-02 16539 0.200E-01 0.166E-01
RMM: 7 -0.117243905957E+02 0.17078E-01 0.72709E-03 17419 0.943E-02 0.742E-02
RMM: 8 -0.117184142071E+02 0.59764E-02 0.16647E-04 16935 0.526E-02 0.290E-02
RMM: 9 -0.117170506379E+02 0.13636E-02 -0.88749E-04 18433 0.303E-02 0.665E-03
RMM: 10 -0.117162603028E+02 0.79034E-03 0.38287E-03 18565 0.195E-02 0.268E-03
RMM: 11 -0.117162849583E+02 -0.24656E-04 0.30728E-03 18957 0.146E-02 0.301E-03
RMM: 12 -0.117164657511E+02 -0.18079E-03 0.21012E-03 18933 0.125E-02 0.437E-04
RMM: 13 -0.117163464254E+02 0.11933E-03 0.32273E-03 19115 0.114E-02 0.482E-04
RMM: 14 -0.117164648482E+02 -0.11842E-03 0.21378E-03 18799 0.110E-02 0.981E-05
RMM: 15 -0.117163874033E+02 0.77445E-04 0.29060E-03 18131 0.107E-02 0.133E-04
RMM: 16 -0.117163274157E+02 0.59988E-04 0.34462E-03 17197 0.106E-02 0.435E-05
RMM: 17 -0.117161343501E+02 0.19307E-03 0.54270E-03 16504 0.105E-02 0.711E-05
RMM: 18 -0.117163727331E+02 -0.23838E-03 0.30305E-03 16079 0.105E-02 0.304E-05
RMM: 19 -0.117160440828E+02 0.32865E-03 0.63161E-03 15836 0.105E-02 0.460E-05
RMM: 20 -0.117164196206E+02 -0.37554E-03 0.25585E-03 15682 0.105E-02 0.318E-05
RMM: 21 -0.117161478524E+02 0.27177E-03 0.52782E-03 15562 0.105E-02 0.384E-05
RMM: 22 -0.117165339672E+02 -0.38611E-03 0.13900E-03 15446 0.105E-02 0.321E-05
RMM: 23 -0.117162105340E+02 0.32343E-03 0.46434E-03 15324 0.105E-02 0.369E-05
RMM: 24 -0.117164437171E+02 -0.23318E-03 0.23084E-03 15193 0.105E-02 0.304E-05
RMM: 25 -0.117162598059E+02 0.18391E-03 0.41251E-03 15182 0.105E-02 0.399E-05
RMM: 26 -0.117162532656E+02 0.65403E-05 0.41977E-03 15011 0.105E-02 0.367E-05
RMM: 27 -0.117161293420E+02 0.12392E-03 0.54123E-03 14984 0.105E-02 0.407E-05
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114162613988E+02 -0.11416E+02 -0.64425E+01 16176 0.515E+00
RMM: 2 -0.129829307564E+02 -0.15667E+01 -0.77971E-01 15537 0.132E+00 0.604E+00
RMM: 3 -0.120099446676E+02 0.97299E+00 -0.18189E+00 15103 0.189E+00 0.300E+00
RMM: 4 -0.116883412072E+02 0.32160E+00 -0.81740E-01 15558 0.139E+00 0.111E+00
RMM: 5 -0.115876749359E+02 0.10067E+00 -0.48669E-02 15539 0.446E-01 0.395E-01
RMM: 6 -0.115546398232E+02 0.33035E-01 -0.15114E-02 16721 0.199E-01 0.170E-01
RMM: 7 -0.115356799656E+02 0.18960E-01 -0.40184E-03 16994 0.960E-02 0.722E-02
RMM: 8 -0.115329067941E+02 0.27732E-02 -0.13531E-03 17682 0.458E-02 0.200E-02
RMM: 9 -0.115301981417E+02 0.27087E-02 -0.52510E-04 18158 0.232E-02 0.603E-03
RMM: 10 -0.115303268557E+02 -0.12871E-03 -0.45861E-04 18674 0.125E-02 0.388E-03
RMM: 11 -0.115302631646E+02 0.63691E-04 -0.21468E-04 18883 0.793E-03 0.174E-03
RMM: 12 -0.115303532290E+02 -0.90064E-04 -0.23720E-04 18626 0.603E-03 0.343E-04
RMM: 13 -0.115303554883E+02 -0.22593E-05 -0.27775E-04 18944 0.502E-03 0.299E-04
RMM: 14 -0.115303536874E+02 0.18009E-05 -0.22356E-04 18696 0.454E-03 0.132E-04
RMM: 15 -0.115303581250E+02 -0.44376E-05 -0.29132E-04 17894 0.432E-03 0.812E-05
RMM: 16 -0.115303564285E+02 0.16964E-05 -0.23595E-04 16798 0.422E-03 0.264E-05
RMM: 17 -0.115303563151E+02 0.11345E-06 -0.23956E-04 16114 0.418E-03 0.305E-05
RMM: 18 -0.115303525020E+02 0.38131E-05 -0.19529E-04 15773 0.416E-03 0.196E-05
RMM: 19 -0.115303605690E+02 -0.80670E-05 -0.28813E-04 15568 0.415E-03 0.233E-05
RMM: 20 -0.115303612621E+02 -0.69312E-06 -0.28282E-04 15501 0.415E-03 0.189E-05
RMM: 21 -0.115303550187E+02 0.62434E-05 -0.24465E-04 15330 0.415E-03 0.205E-05
RMM: 22 -0.115303602166E+02 -0.51979E-05 -0.28545E-04 15261 0.415E-03 0.174E-05
RMM: 23 -0.115303633312E+02 -0.31146E-05 -0.31371E-04 15165 0.415E-03 0.161E-05
RMM: 24 -0.115303581583E+02 0.51729E-05 -0.26308E-04 15003 0.415E-03 0.140E-05
RMM: 25 -0.115303534606E+02 0.46977E-05 -0.21829E-04 14901 0.415E-03 0.146E-05
RMM: 26 -0.115303660472E+02 -0.12587E-04 -0.34402E-04 14808 0.415E-03 0.142E-05