N E dE d eps ncg rms rms(c)
DAV: 1 0.603642598167E+03 0.60364E+03 -0.54196E+04 6656 0.668E+02
DAV: 2 -0.987917176712E+02 -0.70243E+03 -0.69193E+03 9472 0.185E+02
DAV: 3 -0.139238590425E+03 -0.40447E+02 -0.40381E+02 12992 0.403E+01
DAV: 4 -0.139609318750E+03 -0.37073E+00 -0.37069E+00 9088 0.360E+00
DAV: 5 -0.139615815345E+03 -0.64966E-02 -0.64965E-02 11200 0.368E-01 0.312E+01
DAV: 6 -0.127713483620E+03 0.11902E+02 -0.32698E+01 8128 0.113E+01 0.160E+01
DAV: 7 -0.127747598306E+03 -0.34115E-01 -0.26629E+00 11328 0.327E+00 0.874E+00
DAV: 8 -0.127814567482E+03 -0.66969E-01 -0.83310E-01 7936 0.190E+00 0.152E+00
DAV: 9 -0.127762014256E+03 0.52553E-01 -0.29738E-01 9728 0.108E+00 0.485E-01
DAV: 10 -0.127762412960E+03 -0.39870E-03 -0.18524E-02 9216 0.314E-01 0.220E-01
DAV: 11 -0.127764395317E+03 -0.19824E-02 -0.29205E-03 9792 0.143E-01 0.133E-01
DAV: 12 -0.127764328608E+03 0.66709E-04 -0.65364E-04 9856 0.573E-02 0.364E-02
DAV: 13 -0.127764378037E+03 -0.49429E-04 -0.79598E-05 9856 0.192E-02 0.284E-02
DAV: 14 -0.127764376470E+03 0.15670E-05 -0.51282E-05 9728 0.155E-02 0.637E-03
DAV: 15 -0.127764376763E+03 -0.29337E-06 -0.41743E-06 9792 0.483E-03
1 F= -.12776438E+03 E0= -.12776438E+03 d E =-.269838E-22
Linear response reoptimize wavefunctions
DAV: 1 -0.127764376815E+03 -0.51390E-07 -0.24918E-07 9856 0.122E-03
DAV: 2 -0.127764376815E+03 -0.34925E-09 -0.40360E-09 7808 0.150E-04
DAV: 3 -0.127764376815E+03 -0.18736E-09 -0.48071E-10 8128 0.436E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.653195310995E+03 -0.65320E+03 0.37960E+03 16303 0.131E+02
RMM: 2 -0.598607446687E+03 0.54588E+02 -0.19044E+02 13786 0.287E+01
RMM: 3 -0.606229345318E+03 -0.76219E+01 -0.41253E+01 17283 0.963E+00
RMM: 4 -0.607557779325E+03 -0.13284E+01 -0.10182E+01 18085 0.407E+00
RMM: 5 -0.607885289569E+03 -0.32751E+00 -0.18545E+00 17993 0.166E+00
RMM: 6 -0.607938101289E+03 -0.52812E-01 -0.34776E-01 18110 0.710E-01
RMM: 7 -0.607947910425E+03 -0.98091E-02 -0.78889E-02 18156 0.312E-01
RMM: 8 -0.607953940467E+03 -0.60300E-02 0.11916E-02 18379 0.147E-01
RMM: 9 -0.607948916490E+03 0.50240E-02 0.19971E-02 18638 0.750E-02
RMM: 10 -0.607952217865E+03 -0.33014E-02 0.68633E-03 18976 0.411E-02
RMM: 11 -0.607952920314E+03 -0.70245E-03 -0.14912E-03 19271 0.251E-02
RMM: 12 -0.607952884531E+03 0.35783E-04 0.35680E-03 19353 0.173E-02
RMM: 13 -0.607953082286E+03 -0.19775E-03 -0.91125E-04 19400 0.136E-02
RMM: 14 -0.607952980782E+03 0.10150E-03 0.34803E-03 19441 0.117E-02
RMM: 15 -0.607953009010E+03 -0.28228E-04 -0.33338E-05 19461 0.107E-02
RMM: 16 -0.607952855097E+03 0.15391E-03 0.43333E-03 19444 0.102E-02
RMM: 17 -0.607953020853E+03 -0.16576E-03 0.12086E-03 19384 0.999E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.644797812789E+03 -0.64480E+03 0.38523E+03 16168 0.129E+02
RMM: 2 -0.597724032189E+03 0.47074E+02 -0.18609E+02 13658 0.285E+01
RMM: 3 -0.605605221371E+03 -0.78812E+01 -0.41764E+01 17056 0.965E+00
RMM: 4 -0.606999659871E+03 -0.13944E+01 -0.10447E+01 17932 0.402E+00
RMM: 5 -0.607286060671E+03 -0.28640E+00 -0.16906E+00 18060 0.157E+00
RMM: 6 -0.607328818490E+03 -0.42758E-01 -0.27907E-01 18117 0.650E-01
RMM: 7 -0.607336157937E+03 -0.73394E-02 -0.68774E-02 18144 0.282E-01
RMM: 8 -0.607339081098E+03 -0.29232E-02 0.33333E-04 18380 0.132E-01
RMM: 9 -0.607339834846E+03 -0.75375E-03 -0.12414E-02 18567 0.671E-02
RMM: 10 -0.607340028186E+03 -0.19334E-03 0.43056E-03 18904 0.369E-02
RMM: 11 -0.607340007577E+03 0.20609E-04 -0.39123E-03 19229 0.227E-02
RMM: 12 -0.607340036687E+03 -0.29110E-04 0.10477E-03 19261 0.155E-02
RMM: 13 -0.607340025950E+03 0.10737E-04 -0.60960E-04 19362 0.121E-02
RMM: 14 -0.607340007045E+03 0.18905E-04 -0.94291E-05 19379 0.104E-02
RMM: 15 -0.607340010738E+03 -0.36931E-05 0.12145E-04 19367 0.956E-03
RMM: 16 -0.607339992595E+03 0.18143E-04 0.15312E-03 19304 0.914E-03
RMM: 17 -0.607340010213E+03 -0.17618E-04 0.43795E-04 19261 0.894E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.653386335902E+03 -0.65339E+03 0.37987E+03 16362 0.132E+02
RMM: 2 -0.597607363617E+03 0.55779E+02 -0.18714E+02 13783 0.286E+01
RMM: 3 -0.605499071311E+03 -0.78917E+01 -0.40862E+01 17269 0.958E+00
RMM: 4 -0.606854772129E+03 -0.13557E+01 -0.10487E+01 18107 0.405E+00
RMM: 5 -0.607163302251E+03 -0.30853E+00 -0.19968E+00 18104 0.165E+00
RMM: 6 -0.607209601794E+03 -0.46300E-01 -0.45372E-01 18176 0.703E-01
RMM: 7 -0.607214294266E+03 -0.46925E-02 -0.13434E-01 18237 0.309E-01
RMM: 8 -0.607216622201E+03 -0.23279E-02 0.14644E-02 18400 0.145E-01
RMM: 9 -0.607218743731E+03 -0.21215E-02 -0.17068E-02 18669 0.740E-02
RMM: 10 -0.607218217405E+03 0.52633E-03 0.57475E-03 18989 0.406E-02
RMM: 11 -0.607218441744E+03 -0.22434E-03 -0.36931E-03 19287 0.247E-02
RMM: 12 -0.607218408108E+03 0.33637E-04 -0.53594E-03 19357 0.170E-02
RMM: 13 -0.607218418136E+03 -0.10029E-04 0.19609E-03 19394 0.133E-02
RMM: 14 -0.607218416174E+03 0.19625E-05 0.27119E-04 19437 0.115E-02
RMM: 15 -0.607218432403E+03 -0.16229E-04 -0.92535E-04 19442 0.105E-02
RMM: 16 -0.607218426823E+03 0.55803E-05 -0.17508E-03 19432 0.101E-02
RMM: 17 -0.607218441852E+03 -0.15030E-04 -0.20753E-03 19402 0.980E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117489872460E+02 -0.11749E+02 -0.67080E+01 16252 0.516E+00
RMM: 2 -0.134012908566E+02 -0.16523E+01 -0.75958E-01 15467 0.131E+00
RMM: 3 -0.134584748718E+02 -0.57184E-01 -0.21791E-01 18186 0.479E-01
RMM: 4 -0.134658307674E+02 -0.73559E-02 -0.33289E-02 18562 0.182E-01
RMM: 5 -0.134670004753E+02 -0.11697E-02 -0.58623E-03 18601 0.735E-02
RMM: 6 -0.134671727169E+02 -0.17224E-03 -0.11717E-03 18525 0.324E-02
RMM: 7 -0.134672042689E+02 -0.31552E-04 -0.65780E-04 18357 0.153E-02
RMM: 8 -0.134672106478E+02 -0.63789E-05 -0.33339E-05 18111 0.760E-03
RMM: 9 -0.134672125178E+02 -0.18700E-05 -0.18682E-04 18052 0.394E-03
RMM: 10 -0.134672129548E+02 -0.43696E-06 -0.51126E-06 17939 0.212E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117585948706E+02 -0.11759E+02 -0.67395E+01 16205 0.511E+00
RMM: 2 -0.131324064860E+02 -0.13738E+01 -0.84693E-01 15487 0.127E+00
RMM: 3 -0.131802405420E+02 -0.47834E-01 -0.17346E-01 18047 0.442E-01
RMM: 4 -0.131868645049E+02 -0.66240E-02 -0.27468E-02 18517 0.168E-01
RMM: 5 -0.131878145369E+02 -0.95003E-03 -0.50903E-03 18598 0.688E-02
RMM: 6 -0.131879822291E+02 -0.16769E-03 -0.18046E-03 18507 0.310E-02
RMM: 7 -0.131880151904E+02 -0.32961E-04 -0.95119E-04 18379 0.147E-02
RMM: 8 -0.131880228483E+02 -0.76579E-05 0.32387E-05 18061 0.735E-03
RMM: 9 -0.131880250757E+02 -0.22273E-05 -0.27968E-04 17928 0.385E-03
RMM: 10 -0.131880256332E+02 -0.55755E-06 0.32194E-05 17730 0.210E-03
RMM: 11 -0.131880259338E+02 -0.30053E-06 -0.10110E-04 16972 0.123E-03
RMM: 12 -0.131880258868E+02 0.46950E-07 0.14443E-05 15965 0.817E-04
RMM: 13 -0.131880260383E+02 -0.15152E-06 -0.42296E-05 14989 0.628E-04
RMM: 14 -0.131880259357E+02 0.10264E-06 0.46320E-06 14322 0.541E-04
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113710655646E+02 -0.11371E+02 -0.63988E+01 16247 0.516E+00
RMM: 2 -0.129605066860E+02 -0.15894E+01 -0.76644E-01 15615 0.131E+00
RMM: 3 -0.130139253577E+02 -0.53419E-01 -0.19005E-01 18209 0.475E-01
RMM: 4 -0.130206368264E+02 -0.67115E-02 -0.28921E-02 18592 0.182E-01
RMM: 5 -0.130216915976E+02 -0.10548E-02 -0.50765E-03 18632 0.734E-02
RMM: 6 -0.130218529307E+02 -0.16133E-03 -0.97417E-04 18571 0.328E-02
RMM: 7 -0.130218823852E+02 -0.29454E-04 -0.64586E-04 18432 0.154E-02
RMM: 8 -0.130218891747E+02 -0.67895E-05 -0.34828E-05 18166 0.772E-03
RMM: 9 -0.130218910408E+02 -0.18661E-05 -0.20427E-04 18022 0.399E-03
RMM: 10 -0.130218915232E+02 -0.48244E-06 0.16350E-05 18013 0.216E-03
RMM: 11 -0.130218916604E+02 -0.13720E-06 -0.60332E-05 17550 0.124E-03
RMM: 12 -0.130218917006E+02 -0.40234E-07 0.90622E-06 16538 0.808E-04
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117489872460E+02 -0.11749E+02 -0.67080E+01 16252 0.516E+00
RMM: 2 -0.134012908566E+02 -0.16523E+01 -0.75958E-01 15467 0.131E+00 0.604E+00
RMM: 3 -0.125451271325E+02 0.85616E+00 -0.17329E+00 15079 0.184E+00 0.301E+00
RMM: 4 -0.121888794144E+02 0.35625E+00 -0.88313E-01 15358 0.144E+00 0.104E+00
RMM: 5 -0.120976435662E+02 0.91236E-01 -0.53344E-02 15280 0.461E-01 0.242E-01
RMM: 6 -0.120680186397E+02 0.29625E-01 -0.16769E-02 17254 0.189E-01 0.133E-01
RMM: 7 -0.120587481379E+02 0.92705E-02 -0.41149E-03 16939 0.931E-02 0.603E-02
RMM: 8 -0.120520068862E+02 0.67413E-02 -0.18815E-03 17886 0.436E-02 0.174E-02
RMM: 9 -0.120521282070E+02 -0.12132E-03 -0.10101E-03 18292 0.219E-02 0.591E-03
RMM: 10 -0.120514169818E+02 0.71123E-03 -0.77406E-04 18718 0.126E-02 0.360E-03
RMM: 11 -0.120514625697E+02 -0.45588E-04 -0.93060E-04 18849 0.874E-03 0.159E-03
RMM: 12 -0.120514506007E+02 0.11969E-04 -0.94624E-04 18769 0.702E-03 0.376E-04
RMM: 13 -0.120514722550E+02 -0.21654E-04 -0.93140E-04 19006 0.616E-03 0.255E-04
RMM: 14 -0.120514672988E+02 0.49562E-05 -0.92719E-04 18703 0.576E-03 0.110E-04
RMM: 15 -0.120514722982E+02 -0.49994E-05 -0.92972E-04 18067 0.557E-03 0.769E-05
RMM: 16 -0.120514683655E+02 0.39328E-05 -0.89037E-04 17174 0.548E-03 0.393E-05
RMM: 17 -0.120514726887E+02 -0.43232E-05 -0.93852E-04 16570 0.544E-03 0.465E-05
RMM: 18 -0.120514722599E+02 0.42877E-06 -0.93733E-04 16207 0.542E-03 0.367E-05
RMM: 19 -0.120514637665E+02 0.84934E-05 -0.84663E-04 16050 0.541E-03 0.432E-05
RMM: 20 -0.120514712976E+02 -0.75311E-05 -0.92693E-04 15861 0.541E-03 0.375E-05
RMM: 21 -0.120514627898E+02 0.85078E-05 -0.83514E-04 15755 0.541E-03 0.422E-05
RMM: 22 -0.120514765645E+02 -0.13775E-04 -0.97829E-04 15656 0.541E-03 0.373E-05
RMM: 23 -0.120514683673E+02 0.81971E-05 -0.89718E-04 15556 0.541E-03 0.426E-05
RMM: 24 -0.120514727435E+02 -0.43762E-05 -0.94287E-04 15493 0.541E-03 0.390E-05
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117585948706E+02 -0.11759E+02 -0.67395E+01 16205 0.511E+00
RMM: 2 -0.131324064860E+02 -0.13738E+01 -0.84693E-01 15487 0.127E+00 0.602E+00
RMM: 3 -0.122453131961E+02 0.88709E+00 -0.17116E+00 15146 0.184E+00 0.302E+00
RMM: 4 -0.119066521346E+02 0.33866E+00 -0.84483E-01 15201 0.142E+00 0.105E+00
RMM: 5 -0.118176126772E+02 0.89039E-01 -0.43386E-02 15255 0.453E-01 0.289E-01
RMM: 6 -0.117858281401E+02 0.31785E-01 -0.13317E-02 17005 0.188E-01 0.148E-01
RMM: 7 -0.117758327526E+02 0.99954E-02 -0.39888E-03 16890 0.917E-02 0.665E-02
RMM: 8 -0.117683008370E+02 0.75319E-02 -0.97054E-04 17765 0.439E-02 0.204E-02
RMM: 9 -0.117678022479E+02 0.49859E-03 -0.36466E-04 18206 0.220E-02 0.591E-03
RMM: 10 -0.117672436300E+02 0.55862E-03 -0.15676E-04 18652 0.125E-02 0.372E-03
RMM: 11 -0.117673055084E+02 -0.61878E-04 -0.11294E-04 18815 0.851E-03 0.166E-03
RMM: 12 -0.117672768515E+02 0.28657E-04 -0.42504E-05 18682 0.677E-03 0.289E-04
RMM: 13 -0.117672978234E+02 -0.20972E-04 0.16286E-05 18906 0.587E-03 0.257E-04
RMM: 14 -0.117672994893E+02 -0.16659E-05 -0.49677E-05 18474 0.543E-03 0.109E-04
RMM: 15 -0.117672988079E+02 0.68138E-06 -0.42131E-05 17649 0.522E-03 0.686E-05
RMM: 16 -0.117672992474E+02 -0.43946E-06 -0.30419E-05 16852 0.512E-03 0.504E-05
RMM: 17 -0.117673009011E+02 -0.16537E-05 -0.51600E-05 16313 0.508E-03 0.505E-05
RMM: 18 -0.117672997110E+02 0.11900E-05 -0.33709E-05 15866 0.506E-03 0.481E-05
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113710655646E+02 -0.11371E+02 -0.63988E+01 16247 0.516E+00
RMM: 2 -0.129605066860E+02 -0.15894E+01 -0.76644E-01 15615 0.131E+00 0.605E+00
RMM: 3 -0.119408305564E+02 0.10197E+01 -0.18344E+00 15107 0.190E+00 0.300E+00
RMM: 4 -0.116442534042E+02 0.29658E+00 -0.82449E-01 15569 0.139E+00 0.112E+00
RMM: 5 -0.115142414995E+02 0.13001E+00 -0.10320E-01 15671 0.444E-01 0.435E-01
RMM: 6 -0.115014363285E+02 0.12805E-01 -0.20003E-02 16720 0.206E-01 0.188E-01
RMM: 7 -0.114649232209E+02 0.36513E-01 -0.13756E-02 17419 0.101E-01 0.808E-02
RMM: 8 -0.114732977348E+02 -0.83745E-02 -0.71717E-03 17277 0.571E-02 0.236E-02
RMM: 9 -0.114646642199E+02 0.86335E-02 -0.20159E-02 18455 0.347E-02 0.601E-03
RMM: 10 -0.114664983299E+02 -0.18341E-02 -0.18276E-02 18580 0.242E-02 0.265E-03
RMM: 11 -0.114656188772E+02 0.87945E-03 -0.16510E-02 18985 0.195E-02 0.204E-03
RMM: 12 -0.114658563896E+02 -0.23751E-03 -0.13618E-02 18973 0.174E-02 0.712E-04
RMM: 13 -0.114657308053E+02 0.12558E-03 -0.13640E-02 19269 0.164E-02 0.269E-04
RMM: 14 -0.114660072999E+02 -0.27649E-03 -0.16377E-02 19141 0.159E-02 0.194E-04
RMM: 15 -0.114658729689E+02 0.13433E-03 -0.15096E-02 18632 0.157E-02 0.116E-04
RMM: 16 -0.114658267652E+02 0.46204E-04 -0.14652E-02 17925 0.156E-02 0.107E-04
RMM: 17 -0.114657725403E+02 0.54225E-04 -0.14078E-02 17118 0.156E-02 0.771E-05
RMM: 18 -0.114659025881E+02 -0.13005E-03 -0.15393E-02 16697 0.155E-02 0.758E-05
RMM: 19 -0.114659650118E+02 -0.62424E-04 -0.16065E-02 16513 0.155E-02 0.602E-05
RMM: 20 -0.114659671292E+02 -0.21174E-05 -0.16102E-02 16408 0.155E-02 0.672E-05
RMM: 21 -0.114655453638E+02 0.42177E-03 -0.11906E-02 16267 0.155E-02 0.586E-05
RMM: 22 -0.114657916381E+02 -0.24627E-03 -0.14357E-02 16220 0.155E-02 0.599E-05
RMM: 23 -0.114655875732E+02 0.20406E-03 -0.12334E-02 16094 0.155E-02 0.563E-05