N E dE d eps ncg rms rms(c)
DAV: 1 0.194999549591E+04 0.19500E+04 -0.16741E+05 6888 0.116E+03
DAV: 2 -0.560723833183E+03 -0.25107E+04 -0.24323E+04 8342 0.292E+02
DAV: 3 -0.756694074199E+03 -0.19597E+03 -0.19472E+03 8104 0.875E+01
DAV: 4 -0.760743864852E+03 -0.40498E+01 -0.40349E+01 8456 0.131E+01
DAV: 5 -0.760854088070E+03 -0.11022E+00 -0.11007E+00 8192 0.202E+00 0.647E+01
DAV: 6 -0.681190457450E+03 0.79664E+02 -0.29630E+02 7752 0.313E+01 0.308E+01
DAV: 7 -0.678494088296E+03 0.26964E+01 -0.14908E+01 8888 0.790E+00 0.136E+01
DAV: 8 -0.677873078532E+03 0.62101E+00 -0.25707E+00 8240 0.399E+00 0.510E+00
DAV: 9 -0.677833596118E+03 0.39482E-01 -0.43871E-01 8224 0.161E+00 0.107E+00
DAV: 10 -0.677851207192E+03 -0.17611E-01 -0.53891E-02 8320 0.640E-01 0.606E-01
DAV: 11 -0.677858954749E+03 -0.77476E-02 -0.16425E-02 7904 0.373E-01 0.249E-01
DAV: 12 -0.677860673326E+03 -0.17186E-02 -0.35923E-03 8640 0.193E-01 0.112E-01
DAV: 13 -0.677861039211E+03 -0.36589E-03 -0.13782E-03 7912 0.121E-01 0.453E-02
DAV: 14 -0.677861055272E+03 -0.16061E-04 -0.36348E-04 8376 0.541E-02 0.349E-02
DAV: 15 -0.677861035041E+03 0.20231E-04 -0.85617E-05 7904 0.296E-02 0.115E-02
DAV: 16 -0.677861026248E+03 0.87930E-05 -0.18897E-05 5672 0.220E-02
1 F= -.67786103E+03 E0= -.67786103E+03 d E =0.000000E+00
Linear response reoptimize wavefunctions
DAV: 1 -0.677861026866E+03 -0.61829E-06 -0.28346E-05 8528 0.182E-02
DAV: 2 -0.677861027788E+03 -0.92224E-06 -0.92224E-06 7736 0.647E-03
DAV: 3 -0.677861027797E+03 -0.82473E-08 -0.82473E-08 7120 0.602E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.170375935398E+04 -0.17038E+04 -0.16916E+02 17559 0.104E+02
RMM: 2 -0.139828903833E+04 0.30547E+03 -0.17659E+02 12011 0.253E+01
RMM: 3 -0.140074712433E+04 -0.24581E+01 -0.62317E+00 12200 0.392E+00
RMM: 4 -0.140091711732E+04 -0.16999E+00 -0.22902E-01 12529 0.739E-01
RMM: 5 -0.140092307233E+04 -0.59550E-02 -0.21094E-02 12530 0.172E-01
RMM: 6 -0.140092366615E+04 -0.59382E-03 -0.35644E-03 12558 0.554E-02
RMM: 7 -0.140092370840E+04 -0.42255E-04 -0.27818E-03 12624 0.376E-02
RMM: 8 -0.140092371517E+04 -0.67717E-05 -0.27370E-03 12637 0.351E-02
RMM: 9 -0.140092371541E+04 -0.23373E-06 -0.27087E-03 12637 0.348E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.166657496920E+04 -0.16666E+04 0.11429E+02 17184 0.104E+02
RMM: 2 -0.139867810465E+04 0.26790E+03 -0.16640E+02 12022 0.244E+01
RMM: 3 -0.140101133745E+04 -0.23332E+01 -0.55823E+00 12188 0.374E+00
RMM: 4 -0.140116807735E+04 -0.15674E+00 -0.21064E-01 12518 0.709E-01
RMM: 5 -0.140117393737E+04 -0.58600E-02 -0.18361E-02 12530 0.165E-01
RMM: 6 -0.140117449347E+04 -0.55610E-03 -0.25400E-03 12557 0.536E-02
RMM: 7 -0.140117454310E+04 -0.49631E-04 -0.19098E-03 12618 0.365E-02
RMM: 8 -0.140117455577E+04 -0.12674E-04 -0.19290E-03 12657 0.341E-02
RMM: 9 -0.140117455782E+04 -0.20449E-05 -0.19101E-03 12659 0.338E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.166837961841E+04 -0.16684E+04 0.23964E+01 17351 0.104E+02
RMM: 2 -0.139782395171E+04 0.27056E+03 -0.16870E+02 11974 0.248E+01
RMM: 3 -0.140000863518E+04 -0.21847E+01 -0.54947E+00 12206 0.379E+00
RMM: 4 -0.140015300808E+04 -0.14437E+00 -0.19728E-01 12543 0.709E-01
RMM: 5 -0.140015824594E+04 -0.52379E-02 -0.16754E-02 12522 0.165E-01
RMM: 6 -0.140015875892E+04 -0.51298E-03 -0.27766E-03 12558 0.541E-02
RMM: 7 -0.140015880987E+04 -0.50949E-04 -0.22864E-03 12599 0.374E-02
RMM: 8 -0.140015881185E+04 -0.19800E-05 -0.22160E-03 12607 0.351E-02
RMM: 9 -0.140015881184E+04 0.16444E-07 -0.22477E-03 12611 0.348E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.583532450381E+01 -0.58353E+01 -0.17239E+01 12058 0.376E+00
RMM: 2 -0.597372517578E+01 -0.13840E+00 -0.16729E-01 12300 0.668E-01
RMM: 3 -0.597579761812E+01 -0.20724E-02 -0.44012E-03 12348 0.919E-02
RMM: 4 -0.597592280174E+01 -0.12518E-03 -0.22362E-04 12437 0.187E-02
RMM: 5 -0.597592912867E+01 -0.63269E-05 -0.27213E-05 11306 0.522E-03
RMM: 6 -0.597592976658E+01 -0.63791E-06 -0.12377E-05 10692 0.274E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.589267341252E+01 -0.58927E+01 -0.17433E+01 11985 0.378E+00
RMM: 2 -0.603580080311E+01 -0.14313E+00 -0.17294E-01 12274 0.682E-01
RMM: 3 -0.603796960714E+01 -0.21688E-02 -0.45238E-03 12355 0.941E-02
RMM: 4 -0.603809744468E+01 -0.12784E-03 -0.23321E-04 12435 0.191E-02
RMM: 5 -0.603810384330E+01 -0.63986E-05 -0.26290E-05 11315 0.525E-03
RMM: 6 -0.603810446564E+01 -0.62234E-06 -0.11290E-05 10700 0.269E-03
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.582184213515E+01 -0.58218E+01 -0.16841E+01 12066 0.377E+00
RMM: 2 -0.594745774214E+01 -0.12562E+00 -0.15947E-01 12286 0.670E-01
RMM: 3 -0.594939131104E+01 -0.19336E-02 -0.41119E-03 12318 0.912E-02
RMM: 4 -0.594950955176E+01 -0.11824E-03 -0.21314E-04 12381 0.184E-02
RMM: 5 -0.594951539821E+01 -0.58465E-05 -0.25684E-05 11270 0.516E-03
RMM: 6 -0.594951601668E+01 -0.61847E-06 -0.12161E-05 10661 0.274E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.583532450381E+01 -0.58353E+01 -0.17239E+01 12058 0.376E+00
RMM: 2 -0.597372517578E+01 -0.13840E+00 -0.16729E-01 12300 0.668E-01 0.437E+00
RMM: 3 -0.545799440207E+01 0.51573E+00 -0.69688E-01 12411 0.128E+00 0.236E+00
RMM: 4 -0.517055910529E+01 0.28744E+00 -0.18955E-01 12454 0.695E-01 0.869E-01
RMM: 5 -0.502628277918E+01 0.14428E+00 -0.45032E-02 12411 0.341E-01 0.270E-01
RMM: 6 -0.500465906102E+01 0.21624E-01 -0.44457E-03 12284 0.117E-01 0.611E-02
RMM: 7 -0.499880056161E+01 0.58585E-02 -0.24153E-04 12503 0.298E-02 0.349E-02
RMM: 8 -0.499746772646E+01 0.13328E-02 -0.51463E-05 12219 0.186E-02 0.101E-02
RMM: 9 -0.499693716300E+01 0.53056E-03 0.30286E-06 12585 0.617E-03 0.515E-03
RMM: 10 -0.499699075377E+01 -0.53591E-04 -0.19774E-06 12275 0.370E-03 0.195E-03
RMM: 11 -0.499707237048E+01 -0.81617E-04 -0.43124E-07 11806 0.251E-03 0.818E-04
RMM: 12 -0.499711802724E+01 -0.45657E-04 -0.10008E-05 11210 0.228E-03 0.372E-04
RMM: 13 -0.499713930845E+01 -0.21281E-04 -0.41327E-06 11293 0.222E-03 0.149E-04
RMM: 14 -0.499713905277E+01 0.25568E-06 -0.52242E-07 11590 0.220E-03 0.642E-05
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.589267341252E+01 -0.58927E+01 -0.17433E+01 11985 0.378E+00
RMM: 2 -0.603580080311E+01 -0.14313E+00 -0.17294E-01 12274 0.682E-01 0.436E+00
RMM: 3 -0.554023639222E+01 0.49556E+00 -0.58794E-01 12426 0.118E+00 0.239E+00
RMM: 4 -0.522200358477E+01 0.31823E+00 -0.22323E-01 12449 0.742E-01 0.782E-01
RMM: 5 -0.509607407913E+01 0.12593E+00 -0.35367E-02 12443 0.298E-01 0.277E-01
RMM: 6 -0.507376916501E+01 0.22305E-01 -0.51306E-03 12184 0.120E-01 0.565E-02
RMM: 7 -0.506723323435E+01 0.65359E-02 -0.47362E-04 12494 0.315E-02 0.355E-02
RMM: 8 -0.506624776703E+01 0.98547E-03 -0.20062E-04 12280 0.193E-02 0.101E-02
RMM: 9 -0.506595930261E+01 0.28846E-03 -0.61975E-05 12590 0.629E-03 0.567E-03
RMM: 10 -0.506603562733E+01 -0.76325E-04 -0.46541E-05 12305 0.352E-03 0.209E-03
RMM: 11 -0.506615120283E+01 -0.11558E-03 -0.43886E-05 11980 0.249E-03 0.818E-04
RMM: 12 -0.506620990573E+01 -0.58703E-04 -0.43170E-05 11126 0.221E-03 0.371E-04
RMM: 13 -0.506623107962E+01 -0.21174E-04 -0.50654E-05 11141 0.217E-03 0.144E-04
RMM: 14 -0.506623211457E+01 -0.10350E-05 -0.40449E-05 11501 0.216E-03 0.596E-05
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.582184213515E+01 -0.58218E+01 -0.16841E+01 12066 0.377E+00
RMM: 2 -0.594745774214E+01 -0.12562E+00 -0.15947E-01 12286 0.670E-01 0.433E+00
RMM: 3 -0.544002275360E+01 0.50743E+00 -0.62883E-01 12384 0.123E+00 0.236E+00
RMM: 4 -0.513823958064E+01 0.30178E+00 -0.20539E-01 12430 0.725E-01 0.815E-01
RMM: 5 -0.500545521321E+01 0.13278E+00 -0.37790E-02 12430 0.315E-01 0.269E-01