N E dE d eps ncg rms rms(c)
DAV: 1 0.603778881024E+03 0.60378E+03 -0.54195E+04 6656 0.668E+02
DAV: 2 -0.988439795477E+02 -0.70262E+03 -0.69220E+03 9536 0.185E+02
DAV: 3 -0.139241611651E+03 -0.40398E+02 -0.40333E+02 12992 0.403E+01
DAV: 4 -0.139609407800E+03 -0.36780E+00 -0.36776E+00 9216 0.359E+00
DAV: 5 -0.139615815304E+03 -0.64075E-02 -0.64074E-02 11136 0.364E-01 0.312E+01
DAV: 6 -0.127713343835E+03 0.11902E+02 -0.32705E+01 8192 0.113E+01 0.160E+01
DAV: 7 -0.127747554720E+03 -0.34211E-01 -0.26627E+00 11328 0.327E+00 0.874E+00
DAV: 8 -0.127814351231E+03 -0.66797E-01 -0.83099E-01 7872 0.189E+00 0.152E+00
DAV: 9 -0.127762009104E+03 0.52342E-01 -0.29631E-01 9728 0.108E+00 0.484E-01
DAV: 10 -0.127762410697E+03 -0.40159E-03 -0.18449E-02 9216 0.314E-01 0.220E-01
DAV: 11 -0.127764394829E+03 -0.19841E-02 -0.29206E-03 9792 0.143E-01 0.132E-01
DAV: 12 -0.127764328647E+03 0.66182E-04 -0.65304E-04 9984 0.573E-02 0.364E-02
DAV: 13 -0.127764378154E+03 -0.49507E-04 -0.80384E-05 9856 0.193E-02 0.284E-02
DAV: 14 -0.127764376460E+03 0.16942E-05 -0.51416E-05 9856 0.156E-02 0.633E-03
DAV: 15 -0.127764376765E+03 -0.30490E-06 -0.41290E-06 9856 0.481E-03
1 F= -.12776438E+03 E0= -.12776438E+03 d E =-.269944E-22
Linear response reoptimize wavefunctions
DAV: 1 -0.127764376814E+03 -0.48853E-07 -0.25775E-07 10112 0.124E-03
DAV: 2 -0.127764376814E+03 -0.57480E-09 -0.41978E-09 7744 0.153E-04
DAV: 3 -0.127764376814E+03 -0.92768E-10 -0.48553E-10 8320 0.442E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.653195411169E+03 -0.65320E+03 0.37960E+03 16303 0.131E+02
RMM: 2 -0.598384025020E+03 0.54811E+02 -0.18822E+02 13785 0.287E+01
RMM: 3 -0.606079419718E+03 -0.76954E+01 -0.39750E+01 17284 0.963E+00
RMM: 4 -0.607572607566E+03 -0.14932E+01 -0.10324E+01 18086 0.407E+00
RMM: 5 -0.607876178325E+03 -0.30357E+00 -0.17621E+00 17995 0.166E+00
RMM: 6 -0.607957766803E+03 -0.81588E-01 -0.55471E-01 18108 0.709E-01
RMM: 7 -0.607958338138E+03 -0.57133E-03 -0.20894E-01 18142 0.312E-01
RMM: 8 -0.607959540267E+03 -0.12021E-02 -0.67232E-02 18362 0.147E-01
RMM: 9 -0.607956047071E+03 0.34932E-02 -0.22254E-02 18629 0.748E-02
RMM: 10 -0.607956633253E+03 -0.58618E-03 -0.24920E-02 18970 0.409E-02
RMM: 11 -0.607952927813E+03 0.37054E-02 0.80908E-03 19273 0.250E-02
RMM: 12 -0.607952993047E+03 -0.65233E-04 0.66027E-03 19354 0.172E-02
RMM: 13 -0.607952661460E+03 0.33159E-03 0.91607E-03 19403 0.135E-02
RMM: 14 -0.607953057180E+03 -0.39572E-03 0.69545E-03 19448 0.116E-02
RMM: 15 -0.607952632575E+03 0.42460E-03 0.95516E-03 19464 0.106E-02
RMM: 16 -0.607953218113E+03 -0.58554E-03 0.34777E-03 19441 0.101E-02
RMM: 17 -0.607952508612E+03 0.70950E-03 0.11169E-02 19386 0.990E-03
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.644797674964E+03 -0.64480E+03 0.38523E+03 16168 0.129E+02
RMM: 2 -0.597673444893E+03 0.47124E+02 -0.18558E+02 13660 0.285E+01
RMM: 3 -0.605603979335E+03 -0.79305E+01 -0.41731E+01 17058 0.965E+00
RMM: 4 -0.607003414231E+03 -0.13994E+01 -0.10481E+01 17932 0.402E+00
RMM: 5 -0.607287508710E+03 -0.28409E+00 -0.17028E+00 18060 0.157E+00
RMM: 6 -0.607330548081E+03 -0.43039E-01 -0.31611E-01 18115 0.650E-01
RMM: 7 -0.607337319352E+03 -0.67713E-02 -0.62152E-02 18142 0.282E-01
RMM: 8 -0.607339854847E+03 -0.25355E-02 -0.42694E-03 18397 0.132E-01
RMM: 9 -0.607339899414E+03 -0.44567E-04 -0.18402E-02 18563 0.670E-02
RMM: 10 -0.607339985980E+03 -0.86566E-04 0.94734E-03 18899 0.368E-02
RMM: 11 -0.607340168338E+03 -0.18236E-03 -0.53810E-04 19240 0.226E-02
RMM: 12 -0.607340162424E+03 0.59138E-05 0.22902E-03 19260 0.154E-02
RMM: 13 -0.607340207834E+03 -0.45410E-04 0.23263E-03 19361 0.120E-02
RMM: 14 -0.607340252975E+03 -0.45141E-04 0.13049E-03 19381 0.103E-02
RMM: 15 -0.607340221653E+03 0.31323E-04 0.31570E-03 19379 0.945E-03
RMM: 16 -0.607340255701E+03 -0.34048E-04 0.83256E-04 19289 0.903E-03
RMM: 17 -0.607340230043E+03 0.25658E-04 0.20189E-03 19266 0.883E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.653386367611E+03 -0.65339E+03 0.37987E+03 16364 0.132E+02
RMM: 2 -0.597535594605E+03 0.55851E+02 -0.18641E+02 13787 0.286E+01
RMM: 3 -0.605515848124E+03 -0.79803E+01 -0.40982E+01 17270 0.957E+00
RMM: 4 -0.606875809632E+03 -0.13600E+01 -0.10681E+01 18110 0.405E+00
RMM: 5 -0.607153900631E+03 -0.27809E+00 -0.18969E+00 18105 0.165E+00
RMM: 6 -0.607202318746E+03 -0.48418E-01 -0.35963E-01 18176 0.703E-01
RMM: 7 -0.607214547286E+03 -0.12229E-01 -0.50949E-02 18227 0.308E-01
RMM: 8 -0.607218180497E+03 -0.36332E-02 -0.34375E-02 18403 0.144E-01
RMM: 9 -0.607218347021E+03 -0.16652E-03 -0.11856E-02 18667 0.739E-02
RMM: 10 -0.607218336226E+03 0.10795E-04 0.28367E-03 18976 0.405E-02
RMM: 11 -0.607218320772E+03 0.15454E-04 0.27922E-03 19290 0.246E-02
RMM: 12 -0.607218351210E+03 -0.30438E-04 -0.62204E-05 19350 0.169E-02
RMM: 13 -0.607218256816E+03 0.94394E-04 0.44453E-03 19392 0.132E-02
RMM: 14 -0.607218317466E+03 -0.60650E-04 0.25074E-03 19433 0.114E-02
RMM: 15 -0.607218276859E+03 0.40607E-04 0.27788E-03 19448 0.104E-02
RMM: 16 -0.607218340430E+03 -0.63570E-04 0.16872E-03 19424 0.994E-03
RMM: 17 -0.607218302152E+03 0.38278E-04 0.31117E-04 19388 0.969E-03
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117489856547E+02 -0.11749E+02 -0.67080E+01 16252 0.516E+00
RMM: 2 -0.134012704610E+02 -0.16523E+01 -0.75962E-01 15489 0.131E+00
RMM: 3 -0.134584510614E+02 -0.57181E-01 -0.21784E-01 18193 0.479E-01
RMM: 4 -0.134658173373E+02 -0.73663E-02 -0.33205E-02 18561 0.182E-01
RMM: 5 -0.134669854020E+02 -0.11681E-02 -0.58772E-03 18601 0.735E-02
RMM: 6 -0.134671573116E+02 -0.17191E-03 -0.11320E-03 18531 0.324E-02
RMM: 7 -0.134671884829E+02 -0.31171E-04 -0.62356E-04 18353 0.153E-02
RMM: 8 -0.134671949903E+02 -0.65074E-05 -0.19115E-05 18104 0.759E-03
RMM: 9 -0.134671968029E+02 -0.18125E-05 -0.17929E-04 18021 0.393E-03
RMM: 10 -0.134671972371E+02 -0.43428E-06 0.10439E-06 17894 0.211E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117585852306E+02 -0.11759E+02 -0.67395E+01 16205 0.511E+00
RMM: 2 -0.131323780474E+02 -0.13738E+01 -0.84688E-01 15496 0.127E+00
RMM: 3 -0.131802184663E+02 -0.47840E-01 -0.17357E-01 18044 0.442E-01
RMM: 4 -0.131868431533E+02 -0.66247E-02 -0.27504E-02 18514 0.168E-01
RMM: 5 -0.131877918254E+02 -0.94867E-03 -0.50897E-03 18600 0.688E-02
RMM: 6 -0.131879604623E+02 -0.16864E-03 -0.11981E-03 18507 0.310E-02
RMM: 7 -0.131879930922E+02 -0.32630E-04 -0.73834E-04 18378 0.147E-02
RMM: 8 -0.131880008361E+02 -0.77439E-05 -0.37735E-05 18074 0.733E-03
RMM: 9 -0.131880029661E+02 -0.21300E-05 -0.20717E-04 17940 0.382E-03
RMM: 10 -0.131880035831E+02 -0.61697E-06 0.15475E-05 17783 0.206E-03
RMM: 11 -0.131880038015E+02 -0.21838E-06 -0.64708E-05 17077 0.119E-03
RMM: 12 -0.131880038350E+02 -0.33529E-07 0.70347E-06 16126 0.773E-04
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113710457141E+02 -0.11371E+02 -0.63988E+01 16247 0.516E+00
RMM: 2 -0.129604775647E+02 -0.15894E+01 -0.76651E-01 15612 0.131E+00
RMM: 3 -0.130139131519E+02 -0.53436E-01 -0.19016E-01 18202 0.475E-01
RMM: 4 -0.130206265700E+02 -0.67134E-02 -0.28919E-02 18590 0.182E-01
RMM: 5 -0.130216818390E+02 -0.10553E-02 -0.53192E-03 18630 0.734E-02
RMM: 6 -0.130218432024E+02 -0.16136E-03 -0.96871E-04 18576 0.328E-02
RMM: 7 -0.130218724200E+02 -0.29218E-04 -0.74004E-04 18427 0.154E-02
RMM: 8 -0.130218792871E+02 -0.68671E-05 -0.20502E-05 18140 0.772E-03
RMM: 9 -0.130218811182E+02 -0.18311E-05 -0.20833E-04 17975 0.400E-03
RMM: 10 -0.130218816153E+02 -0.49711E-06 0.10618E-05 17881 0.216E-03
RMM: 11 -0.130218817426E+02 -0.12730E-06 -0.64463E-05 17321 0.124E-03
RMM: 12 -0.130218818088E+02 -0.66211E-07 0.66825E-06 16237 0.805E-04
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117489856547E+02 -0.11749E+02 -0.67080E+01 16252 0.516E+00
RMM: 2 -0.134012704610E+02 -0.16523E+01 -0.75962E-01 15489 0.131E+00 0.604E+00
RMM: 3 -0.125382036933E+02 0.86307E+00 -0.17451E+00 15084 0.184E+00 0.301E+00
RMM: 4 -0.121892771063E+02 0.34893E+00 -0.88592E-01 15350 0.144E+00 0.104E+00
RMM: 5 -0.120807676198E+02 0.10851E+00 -0.59798E-02 15282 0.461E-01 0.242E-01
RMM: 6 -0.120663637669E+02 0.14404E-01 -0.16893E-02 17254 0.189E-01 0.134E-01
RMM: 7 -0.120486666557E+02 0.17697E-01 -0.34788E-03 16954 0.933E-02 0.604E-02
RMM: 8 -0.120482097114E+02 0.45694E-03 -0.11580E-03 17902 0.438E-02 0.176E-02
RMM: 9 -0.120459014414E+02 0.23083E-02 -0.84961E-04 18319 0.220E-02 0.591E-03
RMM: 10 -0.120460761602E+02 -0.17472E-03 -0.51715E-04 18789 0.129E-02 0.362E-03
RMM: 11 -0.120459494628E+02 0.12670E-03 -0.45741E-04 18918 0.901E-03 0.159E-03
RMM: 12 -0.120460772168E+02 -0.12775E-03 -0.50100E-04 18899 0.730E-03 0.380E-04
RMM: 13 -0.120461116228E+02 -0.34406E-04 -0.68051E-04 19104 0.643E-03 0.249E-04
RMM: 14 -0.120461011121E+02 0.10511E-04 -0.55013E-04 18737 0.602E-03 0.111E-04
RMM: 15 -0.120461113641E+02 -0.10252E-04 -0.65668E-04 18059 0.583E-03 0.717E-05
RMM: 16 -0.120461015885E+02 0.97756E-05 -0.53700E-04 17243 0.575E-03 0.369E-05
RMM: 17 -0.120461100222E+02 -0.84337E-05 -0.63245E-04 16643 0.570E-03 0.388E-05
RMM: 18 -0.120460991578E+02 0.10864E-04 -0.52408E-04 16343 0.569E-03 0.334E-05
RMM: 19 -0.120461003134E+02 -0.11557E-05 -0.53776E-04 16159 0.568E-03 0.361E-05
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117585852306E+02 -0.11759E+02 -0.67395E+01 16205 0.511E+00
RMM: 2 -0.131323780475E+02 -0.13738E+01 -0.84688E-01 15496 0.127E+00 0.602E+00
RMM: 3 -0.122512256922E+02 0.88115E+00 -0.17372E+00 15153 0.184E+00 0.302E+00
RMM: 4 -0.118790379374E+02 0.37219E+00 -0.86939E-01 15202 0.142E+00 0.105E+00
RMM: 5 -0.118148084049E+02 0.64230E-01 -0.52845E-02 15249 0.453E-01 0.289E-01
RMM: 6 -0.117565034464E+02 0.58305E-01 -0.17196E-02 17013 0.188E-01 0.148E-01
RMM: 7 -0.117628545124E+02 -0.63511E-02 -0.36453E-03 16966 0.922E-02 0.667E-02
RMM: 8 -0.117450072302E+02 0.17847E-01 -0.20230E-03 17848 0.444E-02 0.204E-02
RMM: 9 -0.117474533753E+02 -0.24461E-02 -0.98683E-04 18261 0.231E-02 0.569E-03
RMM: 10 -0.117458888924E+02 0.15645E-02 -0.11668E-03 18708 0.140E-02 0.352E-03
RMM: 11 -0.117462069563E+02 -0.31806E-03 -0.97977E-04 18934 0.101E-02 0.159E-03
RMM: 12 -0.117459098340E+02 0.29712E-03 -0.87859E-04 18820 0.838E-03 0.318E-04
RMM: 13 -0.117459853038E+02 -0.75470E-04 -0.86409E-04 19090 0.748E-03 0.250E-04
RMM: 14 -0.117459712876E+02 0.14016E-04 -0.89869E-04 18760 0.705E-03 0.104E-04
RMM: 15 -0.117459712133E+02 0.74355E-07 -0.92010E-04 17965 0.684E-03 0.617E-05
RMM: 16 -0.117459651239E+02 0.60894E-05 -0.80268E-04 17189 0.673E-03 0.514E-05
RMM: 17 -0.117459738765E+02 -0.87526E-05 -0.90374E-04 16584 0.668E-03 0.458E-05
RMM: 18 -0.117459587600E+02 0.15116E-04 -0.75626E-04 16160 0.666E-03 0.420E-05
RMM: 19 -0.117459768525E+02 -0.18092E-04 -0.93573E-04 15897 0.665E-03 0.408E-05
RMM: 20 -0.117459606134E+02 0.16239E-04 -0.77352E-04 15809 0.665E-03 0.358E-05
RMM: 21 -0.117459700074E+02 -0.93940E-05 -0.86778E-04 15646 0.665E-03 0.398E-05
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113710457141E+02 -0.11371E+02 -0.63988E+01 16247 0.516E+00
RMM: 2 -0.129604775647E+02 -0.15894E+01 -0.76651E-01 15612 0.131E+00 0.605E+00
RMM: 3 -0.119031370909E+02 0.10573E+01 -0.19204E+00 15100 0.190E+00 0.300E+00
RMM: 4 -0.116274732540E+02 0.27566E+00 -0.83668E-01 15555 0.139E+00 0.112E+00
RMM: 5 -0.115066142166E+02 0.12086E+00 -0.11101E-01 15654 0.445E-01 0.434E-01
RMM: 6 -0.114811287090E+02 0.25486E-01 -0.28165E-02 16676 0.206E-01 0.188E-01
RMM: 7 -0.114600243557E+02 0.21104E-01 -0.20856E-02 17359 0.100E-01 0.810E-02
RMM: 8 -0.114557021939E+02 0.43222E-02 -0.25903E-02 17265 0.554E-02 0.236E-02
RMM: 9 -0.114539840768E+02 0.17181E-02 -0.27897E-02 18557 0.322E-02 0.627E-03
RMM: 10 -0.114532296550E+02 0.75442E-03 -0.24199E-02 18698 0.215E-02 0.278E-03
RMM: 11 -0.114534369670E+02 -0.20731E-03 -0.26272E-02 19049 0.168E-02 0.213E-03
RMM: 12 -0.114534085196E+02 0.28447E-04 -0.25216E-02 18958 0.148E-02 0.703E-04
RMM: 13 -0.114535025617E+02 -0.94042E-04 -0.26348E-02 19199 0.137E-02 0.281E-04
RMM: 14 -0.114533183028E+02 0.18426E-03 -0.24411E-02 18990 0.133E-02 0.156E-04
RMM: 15 -0.114536661537E+02 -0.34785E-03 -0.27868E-02 18262 0.130E-02 0.844E-05
RMM: 16 -0.114532833056E+02 0.38285E-03 -0.24123E-02 17389 0.129E-02 0.744E-05
RMM: 17 -0.114535659775E+02 -0.28267E-03 -0.26934E-02 16660 0.129E-02 0.484E-05
RMM: 18 -0.114531560181E+02 0.40996E-03 -0.22854E-02 16368 0.129E-02 0.499E-05
RMM: 19 -0.114528781284E+02 0.27789E-03 -0.20033E-02 16153 0.129E-02 0.466E-05