N E dE d eps ncg rms rms(c)
DAV: 1 0.110930509563E+05 0.11093E+05 -0.84469E+05 21762 0.108E+03
DAV: 2 -0.346427990544E+04 -0.14557E+05 -0.14026E+05 27522 0.286E+02
DAV: 3 -0.488538631499E+04 -0.14211E+04 -0.14059E+04 25425 0.934E+01
DAV: 4 -0.492454788508E+04 -0.39162E+02 -0.39000E+02 27405 0.168E+01
DAV: 5 -0.492581418567E+04 -0.12663E+01 -0.12647E+01 27783 0.277E+00 0.109E+02
DAV: 6 -0.462900770729E+04 0.29681E+03 -0.53207E+02 24417 0.190E+01 0.598E+01
DAV: 7 -0.456691115273E+04 0.62097E+02 -0.17176E+02 26028 0.119E+01 0.275E+01
DAV: 8 -0.456114102840E+04 0.57701E+01 -0.32487E+01 25605 0.495E+00 0.103E+01
DAV: 9 -0.456086527540E+04 0.27575E+00 -0.46678E+00 25371 0.246E+00 0.335E+00
DAV: 10 -0.456084304923E+04 0.22226E-01 -0.11203E+00 24894 0.118E+00 0.118E+00
DAV: 11 -0.456085810146E+04 -0.15052E-01 -0.24115E-01 24255 0.497E-01 0.639E-01
DAV: 12 -0.456085617272E+04 0.19287E-02 -0.37188E-02 24795 0.246E-01 0.302E-01
DAV: 13 -0.456085137072E+04 0.48020E-02 -0.13533E-02 25200 0.178E-01 0.158E-01
DAV: 14 -0.456085178235E+04 -0.41163E-03 -0.87575E-03 26181 0.122E-01 0.878E-02
DAV: 15 -0.456085413380E+04 -0.23515E-02 -0.23323E-03 25758 0.575E-02 0.634E-02
DAV: 16 -0.456085528342E+04 -0.11496E-02 -0.31093E-04 25524 0.214E-02 0.354E-02
DAV: 17 -0.456085662691E+04 -0.13435E-02 -0.30476E-04 24732 0.220E-02 0.173E-02
DAV: 18 -0.456085680285E+04 -0.17595E-03 -0.11956E-04 25110 0.113E-02 0.129E-02
DAV: 19 -0.456085691845E+04 -0.11559E-03 -0.14185E-05 17559 0.569E-03 0.611E-03
DAV: 20 -0.456085697983E+04 -0.61384E-04 -0.17944E-05 19134 0.538E-03 0.373E-03
DAV: 21 -0.456085698736E+04 -0.75348E-05 -0.67904E-06 16794 0.311E-03
1 F= -.45608570E+04 E0= -.45608570E+04 d E =0.000000E+00
Linear response reoptimize wavefunctions
DAV: 1 -0.456085699064E+04 -0.32710E-05 -0.28495E-06 29736 0.179E-03
DAV: 2 -0.456085699067E+04 -0.39319E-07 -0.39270E-07 21186 0.547E-04
DAV: 3 -0.456085699068E+04 -0.14843E-08 -0.14817E-08 15255 0.113E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.104249157532E+05 -0.10425E+05 -0.11391E+04 59726 0.101E+02
RMM: 2 -0.756794469142E+04 0.28570E+04 -0.14035E+03 36590 0.304E+01
RMM: 3 -0.758645226832E+04 -0.18508E+02 -0.55520E+01 38240 0.537E+00
RMM: 4 -0.758793060539E+04 -0.14783E+01 -0.26803E+00 39115 0.114E+00
RMM: 5 -0.758798271401E+04 -0.52109E-01 -0.34257E-01 40013 0.297E-01
RMM: 6 -0.758798678270E+04 -0.40687E-02 -0.10133E-01 45095 0.959E-02
RMM: 7 -0.758798659695E+04 0.18576E-03 -0.79670E-02 51297 0.554E-02
RMM: 8 -0.758798648399E+04 0.11296E-03 -0.73203E-02 53377 0.472E-02
RMM: 9 -0.758798603714E+04 0.44685E-03 -0.64742E-02 54021 0.461E-02
RMM: 10 -0.758798631960E+04 -0.28246E-03 -0.68073E-02 54487 0.459E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.110270482642E+05 -0.11027E+05 -0.14189E+04 61990 0.102E+02
RMM: 2 -0.757339149189E+04 0.34537E+04 -0.17035E+03 36954 0.334E+01
RMM: 3 -0.759755694401E+04 -0.24165E+02 -0.71541E+01 38095 0.608E+00
RMM: 4 -0.759955759390E+04 -0.20006E+01 -0.31198E+00 38795 0.126E+00
RMM: 5 -0.759962864777E+04 -0.71054E-01 -0.31567E-01 39259 0.321E-01
RMM: 6 -0.759963651737E+04 -0.78696E-02 -0.53510E-02 43339 0.966E-02
RMM: 7 -0.759963693310E+04 -0.41573E-03 -0.37941E-02 49650 0.511E-02
RMM: 8 -0.759963696955E+04 -0.36447E-04 -0.36289E-02 51996 0.419E-02
RMM: 9 -0.759963701032E+04 -0.40775E-04 -0.38104E-02 52622 0.406E-02
RMM: 10 -0.759963698700E+04 0.23320E-04 -0.37215E-02 53440 0.404E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.894650730095E+04 -0.89465E+04 -0.53627E+02 53933 0.101E+02
RMM: 2 -0.755677145200E+04 0.13897E+04 -0.11490E+03 36513 0.265E+01
RMM: 3 -0.757338810743E+04 -0.16617E+02 -0.39337E+01 38344 0.461E+00
RMM: 4 -0.757445252343E+04 -0.10644E+01 -0.22210E+00 39508 0.102E+00
RMM: 5 -0.757450579527E+04 -0.53272E-01 -0.21026E-01 40070 0.268E-01
RMM: 6 -0.757451098676E+04 -0.51915E-02 -0.36306E-02 44401 0.862E-02
RMM: 7 -0.757451148941E+04 -0.50265E-03 -0.24247E-02 49750 0.474E-02
RMM: 8 -0.757451167621E+04 -0.18681E-03 -0.22720E-02 51335 0.390E-02
RMM: 9 -0.757451169642E+04 -0.20211E-04 -0.24289E-02 51934 0.378E-02
RMM: 10 -0.757451168817E+04 0.82540E-05 -0.25511E-02 52118 0.375E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.635619710933E+02 -0.63562E+02 -0.34494E+02 41958 0.442E+00
RMM: 2 -0.683934458077E+02 -0.48315E+01 -0.18510E+00 35351 0.877E-01
RMM: 3 -0.684356968060E+02 -0.42251E-01 -0.81589E-02 37999 0.134E-01
RMM: 4 -0.684386669460E+02 -0.29701E-02 -0.43443E-03 38389 0.312E-02
RMM: 5 -0.684388274755E+02 -0.16053E-03 -0.42636E-04 38748 0.799E-03
RMM: 6 -0.684388447561E+02 -0.17281E-04 -0.58102E-05 38270 0.306E-03
RMM: 7 -0.684388467118E+02 -0.19557E-05 -0.36084E-05 39120 0.207E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.660476528933E+02 -0.66048E+02 -0.34412E+02 41710 0.475E+00
RMM: 2 -0.700444470385E+02 -0.39968E+01 -0.17929E+00 35782 0.872E-01
RMM: 3 -0.700800958936E+02 -0.35649E-01 -0.73024E-02 38059 0.133E-01
RMM: 4 -0.700824807826E+02 -0.23849E-02 -0.39324E-03 38462 0.314E-02
RMM: 5 -0.700826189141E+02 -0.13813E-03 -0.37463E-04 38706 0.819E-03
RMM: 6 -0.700826327106E+02 -0.13796E-04 -0.53781E-05 38501 0.314E-03
RMM: 7 -0.700826343406E+02 -0.16300E-05 -0.35206E-05 39597 0.210E-03
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.434212756241E+02 -0.43421E+02 -0.19032E+02 41629 0.406E+00
RMM: 2 -0.468781137645E+02 -0.34568E+01 -0.14366E+00 35351 0.843E-01
RMM: 3 -0.469068859993E+02 -0.28772E-01 -0.50996E-02 38065 0.122E-01
RMM: 4 -0.469087219001E+02 -0.18359E-02 -0.28035E-03 38381 0.278E-02
RMM: 5 -0.469088199773E+02 -0.98077E-04 -0.25974E-04 38795 0.689E-03
RMM: 6 -0.469088296729E+02 -0.96957E-05 -0.42079E-05 38371 0.265E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.635619710933E+02 -0.63562E+02 -0.34494E+02 41958 0.442E+00
RMM: 2 -0.683934458077E+02 -0.48315E+01 -0.18510E+00 35351 0.877E-01 0.161E+01
RMM: 3 -0.451867320771E+02 0.23207E+02 -0.22981E+01 37820 0.286E+00 0.704E+00
RMM: 4 -0.343179270416E+02 0.10869E+02 -0.19786E+00 38232 0.101E+00 0.376E+00
RMM: 5 -0.186550606354E+02 0.15663E+02 -0.85134E-01 38250 0.532E-01 0.148E+00
RMM: 6 -0.106494225871E+02 0.80056E+01 -0.15914E-01 38579 0.243E-01 0.634E-01
RMM: 7 -0.798910321193E+01 0.26603E+01 -0.56051E-02 38498 0.113E-01 0.199E-01
RMM: 8 -0.713289417024E+01 0.85621E+00 -0.27181E-02 41606 0.568E-02 0.107E-01
RMM: 9 -0.690509887268E+01 0.22780E+00 -0.38774E-02 43069 0.384E-02 0.574E-02
RMM: 10 -0.695931098468E+01 -0.54212E-01 -0.42220E-02 45694 0.266E-02 0.309E-02
RMM: 11 -0.702243986601E+01 -0.63129E-01 -0.47106E-02 48057 0.214E-02 0.140E-02
RMM: 12 -0.705151448313E+01 -0.29075E-01 -0.62968E-02 52323 0.183E-02 0.676E-03
RMM: 13 -0.707233512478E+01 -0.20821E-01 -0.79106E-02 56554 0.171E-02 0.378E-03
RMM: 14 -0.707832269124E+01 -0.59876E-02 -0.78736E-02 58943 0.168E-02 0.190E-03
RMM: 15 -0.707713857674E+01 0.11841E-02 -0.12252E-01 59908 0.167E-02 0.102E-03
RMM: 16 -0.707313642994E+01 0.40021E-02 -0.12024E-01 60434 0.167E-02 0.575E-04
RMM: 17 -0.707517982788E+01 -0.20434E-02 -0.14879E-01 60613 0.167E-02 0.303E-04
RMM: 18 -0.707384260527E+01 0.13372E-02 -0.13740E-01 60880 0.167E-02 0.195E-04
RMM: 19 -0.707507450680E+01 -0.12319E-02 -0.14807E-01 61094 0.167E-02 0.134E-04
RMM: 20 -0.707686682245E+01 -0.17923E-02 -0.16755E-01 61395 0.167E-02 0.990E-05
RMM: 21 -0.707836603065E+01 -0.14992E-02 -0.17757E-01 61629 0.167E-02 0.854E-05
RMM: 22 -0.707851890907E+01 -0.15288E-03 -0.18150E-01 61896 0.167E-02 0.671E-05
RMM: 23 -0.707847329344E+01 0.45616E-04 -0.17891E-01 62120 0.167E-02 0.468E-05
RMM: 24 -0.707798333650E+01 0.48996E-03 -0.17748E-01 62330 0.167E-02 0.415E-05
RMM: 25 -0.707700026978E+01 0.98307E-03 -0.16952E-01 62484 0.167E-02 0.386E-05
RMM: 26 -0.707578677639E+01 0.12135E-02 -0.15856E-01 62634 0.167E-02 0.372E-05
RMM: 27 -0.707654628315E+01 -0.75951E-03 -0.16806E-01 62742 0.167E-02 0.407E-05
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.660476528933E+02 -0.66048E+02 -0.34412E+02 41710 0.475E+00
RMM: 2 -0.700444470385E+02 -0.39968E+01 -0.17929E+00 35782 0.872E-01 0.207E+01
RMM: 3 -0.342528678286E+02 0.35792E+02 -0.46549E+01 37693 0.398E+00 0.955E+00
RMM: 4 -0.261381164798E+02 0.81148E+01 -0.47506E+00 37962 0.150E+00 0.438E+00
RMM: 5 -0.895235863587E+01 0.17186E+02 -0.17405E+00 38446 0.755E-01 0.175E+00
RMM: 6 -0.531744335271E+00 0.84206E+01 -0.42696E-01 38921 0.359E-01 0.964E-01
RMM: 7 0.260647954849E+01 0.31382E+01 -0.63012E-01 39625 0.213E-01 0.320E-01
RMM: 8 0.351990016042E+01 0.91342E+00 -0.71505E-01 42415 0.114E-01 0.198E-01
RMM: 9 0.331090069259E+01 -0.20900E+00 -0.99553E-01 44118 0.671E-02 0.114E-01
RMM: 10 0.284323808573E+01 -0.46766E+00 -0.12069E+00 45027 0.575E-02 0.447E-02
RMM: 11 0.276266865913E+01 -0.80569E-01 -0.11394E+00 49673 0.416E-02 0.262E-02
RMM: 12 0.265078196077E+01 -0.11189E+00 -0.10816E+00 51040 0.390E-02 0.105E-02
RMM: 13 0.262678225778E+01 -0.24000E-01 -0.99899E-01 56884 0.365E-02 0.619E-03
RMM: 14 0.262736840399E+01 0.58615E-03 -0.92138E-01 59801 0.359E-02 0.323E-03
RMM: 15 0.261704661722E+01 -0.10322E-01 -0.10113E+00 61938 0.358E-02 0.166E-03
RMM: 16 0.264041423731E+01 0.23368E-01 -0.81243E-01 62677 0.357E-02 0.104E-03
RMM: 17 0.265295874817E+01 0.12545E-01 -0.69526E-01 63170 0.357E-02 0.581E-04
RMM: 18 0.264837261794E+01 -0.45861E-02 -0.74618E-01 63104 0.357E-02 0.370E-04
RMM: 19 0.264629742197E+01 -0.20752E-02 -0.76753E-01 63340 0.357E-02 0.264E-04
RMM: 20 0.262428151695E+01 -0.22016E-01 -0.98463E-01 63313 0.357E-02 0.215E-04
RMM: 21 0.260086536898E+01 -0.23416E-01 -0.12127E+00 63515 0.357E-02 0.168E-04
RMM: 22 0.260147190964E+01 0.60654E-03 -0.12083E+00 63601 0.357E-02 0.147E-04
RMM: 23 0.262059275480E+01 0.19121E-01 -0.10152E+00 63752 0.357E-02 0.140E-04
RMM: 24 0.260862803728E+01 -0.11965E-01 -0.11366E+00 63840 0.357E-02 0.156E-04
RMM: 25 0.261339354927E+01 0.47655E-02 -0.11000E+00 63940 0.357E-02 0.200E-04
RMM: 26 0.260887624063E+01 -0.45173E-02 -0.11591E+00 63994 0.357E-02 0.243E-04
RMM: 27 0.262319311763E+01 0.14317E-01 -0.10164E+00 64051 0.357E-02 0.268E-04
RMM: 28 0.262986412825E+01 0.66710E-02 -0.94690E-01 64114 0.357E-02 0.297E-04
RMM: 29 0.259745213579E+01 -0.32412E-01 -0.12704E+00 64150 0.357E-02 0.322E-04
RMM: 30 0.261246147994E+01 0.15009E-01 -0.11202E+00 64191 0.357E-02 0.340E-04
RMM: 31 0.262386269738E+01 0.11401E-01 -0.10055E+00 64212 0.357E-02 0.354E-04
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.434212756241E+02 -0.43421E+02 -0.19032E+02 41629 0.406E+00
RMM: 2 -0.468781137645E+02 -0.34568E+01 -0.14366E+00 35351 0.843E-01 0.142E+01
RMM: 3 -0.275556403434E+02 0.19322E+02 -0.20391E+01 37703 0.264E+00 0.654E+00
RMM: 4 -0.194035008988E+02 0.81521E+01 -0.25756E+00 38186 0.105E+00 0.318E+00
RMM: 5 -0.677410514843E+01 0.12629E+02 -0.13015E+00 38259 0.595E-01 0.136E+00
RMM: 6 -0.658988406753E+00 0.61151E+01 -0.23764E-01 39187 0.246E-01 0.696E-01
RMM: 7 0.236032942463E+01 0.30193E+01 -0.11931E-01 39582 0.137E-01 0.249E-01
RMM: 8 0.322869510294E+01 0.86837E+00 -0.34671E-02 42065 0.781E-02 0.152E-01
RMM: 9 0.330949651089E+01 0.80801E-01 -0.66214E-02 43462 0.545E-02 0.785E-02