N E dE d eps ncg rms rms(c)
DAV: 1 0.175424440894E+04 0.17542E+04 -0.24615E+04 2172 0.536E+02
DAV: 2 0.839484979980E+03 -0.91476E+03 -0.88789E+03 3210 0.976E+01
DAV: 3 -0.171994251654E+02 -0.85668E+03 -0.81254E+03 2580 0.104E+02
DAV: 4 -0.353481714586E+03 -0.33628E+03 -0.33386E+03 2301 0.863E+01
DAV: 5 -0.391728504740E+03 -0.38247E+02 -0.37947E+02 2211 0.325E+01 0.309E+01
DAV: 6 -0.368154540064E+03 0.23574E+02 -0.49789E+01 2157 0.187E+01 0.170E+01
DAV: 7 -0.362283884198E+03 0.58707E+01 -0.17072E+01 2202 0.110E+01 0.728E+00
DAV: 8 -0.361666996454E+03 0.61689E+00 -0.21698E+00 2301 0.412E+00 0.262E+00
DAV: 9 -0.361542657543E+03 0.12434E+00 -0.29633E-01 2319 0.205E+00 0.842E-01
DAV: 10 -0.361527823547E+03 0.14834E-01 -0.84580E-02 2328 0.101E+00 0.351E-01
DAV: 11 -0.361524733386E+03 0.30902E-02 -0.13168E-02 2256 0.365E-01 0.251E-01
DAV: 12 -0.361529114085E+03 -0.43807E-02 -0.10240E-02 2310 0.317E-01 0.145E-01
DAV: 13 -0.361540144817E+03 -0.11031E-01 -0.54129E-03 2211 0.240E-01 0.952E-02
DAV: 14 -0.361556433075E+03 -0.16288E-01 -0.45116E-03 2184 0.207E-01 0.537E-02
DAV: 15 -0.361566141473E+03 -0.97084E-02 -0.11916E-03 2328 0.102E-01 0.437E-02
DAV: 16 -0.361571791949E+03 -0.56505E-02 -0.24072E-04 2355 0.435E-02 0.296E-02
DAV: 17 -0.361583400285E+03 -0.11608E-01 -0.70069E-04 1896 0.502E-02 0.160E-02
DAV: 18 -0.361588057990E+03 -0.46577E-02 -0.21008E-04 2112 0.249E-02 0.123E-02
DAV: 19 -0.361591921321E+03 -0.38633E-02 -0.18487E-04 1842 0.268E-02 0.691E-03
DAV: 20 -0.361593024273E+03 -0.11030E-02 -0.36559E-05 1968 0.125E-02 0.508E-03
DAV: 21 -0.361593819026E+03 -0.79475E-03 -0.16041E-05 1623 0.105E-02 0.328E-03
DAV: 22 -0.361594136782E+03 -0.31776E-03 -0.42934E-06 1608 0.531E-03 0.245E-03
DAV: 23 -0.361594494062E+03 -0.35728E-03 -0.59629E-06 1395 0.592E-03 0.119E-03
DAV: 24 -0.361594600137E+03 -0.10608E-03 -0.20322E-06 1608 0.324E-03 0.934E-04
DAV: 25 -0.361594673785E+03 -0.73648E-04 -0.92480E-07 1299 0.221E-03 0.469E-04
DAV: 26 -0.361594710622E+03 -0.36837E-04 -0.42763E-07 1425 0.136E-03 0.341E-04
DAV: 27 -0.361594727961E+03 -0.17339E-04 -0.17964E-07 1329 0.931E-04 0.153E-04
DAV: 28 -0.361594741171E+03 -0.13211E-04 -0.11206E-07 1350 0.708E-04 0.146E-04
DAV: 29 -0.361594744270E+03 -0.30987E-05 -0.41572E-08 1338 0.451E-04
1 F= -.36159474E+03 E0= -.36159474E+03 d E =0.000000E+00
Linear response reoptimize wavefunctions
DAV: 1 -0.361594747812E+03 -0.35417E-05 -0.43347E-08 1836 0.363E-04
DAV: 2 -0.361594747812E+03 -0.10914E-09 -0.10874E-09 1608 0.939E-05
DAV: 3 -0.361594747812E+03 -0.29104E-10 -0.27020E-10 1482 0.403E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.848725039744E+03 -0.84873E+03 -0.84806E+02 4915 0.101E+02
RMM: 2 -0.614238086183E+03 0.23449E+03 -0.14711E+02 3164 0.313E+01
RMM: 3 -0.616845297507E+03 -0.26072E+01 -0.83306E+00 3272 0.621E+00
RMM: 4 -0.617047185908E+03 -0.20189E+00 -0.41363E-01 3264 0.135E+00
RMM: 5 -0.617062609042E+03 -0.15423E-01 -0.50837E-02 3338 0.380E-01
RMM: 6 -0.617064049681E+03 -0.14406E-02 -0.33648E-03 3295 0.998E-02
RMM: 7 -0.617064188897E+03 -0.13922E-03 -0.60920E-04 3377 0.351E-02
RMM: 8 -0.617064200960E+03 -0.12063E-04 -0.15857E-04 3289 0.166E-02
RMM: 9 -0.617064201981E+03 -0.10217E-05 -0.22802E-04 3261 0.130E-02
RMM: 10 -0.617064202273E+03 -0.29207E-06 -0.12285E-04 3197 0.123E-02
RMM: 11 -0.617064202325E+03 -0.51633E-07 -0.12456E-04 3194 0.121E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.797577266272E+03 -0.79758E+03 -0.51237E+02 4735 0.101E+02
RMM: 2 -0.613055567910E+03 0.18452E+03 -0.13989E+02 3135 0.307E+01
RMM: 3 -0.615597138270E+03 -0.25416E+01 -0.75102E+00 3219 0.610E+00
RMM: 4 -0.615787844184E+03 -0.19071E+00 -0.38861E-01 3279 0.140E+00
RMM: 5 -0.615801799905E+03 -0.13956E-01 -0.43779E-02 3365 0.396E-01
RMM: 6 -0.615803197064E+03 -0.13972E-02 -0.38668E-03 3317 0.109E-01
RMM: 7 -0.615803303337E+03 -0.10627E-03 -0.52747E-04 3328 0.365E-02
RMM: 8 -0.615803315096E+03 -0.11759E-04 -0.26159E-04 3286 0.187E-02
RMM: 9 -0.615803316466E+03 -0.13702E-05 -0.28076E-04 3256 0.149E-02
RMM: 10 -0.615803316659E+03 -0.19253E-06 -0.23954E-04 3216 0.140E-02
RMM: 11 -0.615803317043E+03 -0.38467E-06 -0.15207E-04 3204 0.138E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.710605972942E+03 -0.71061E+03 0.10956E+02 4315 0.100E+02
RMM: 2 -0.612763530351E+03 0.97842E+02 -0.11420E+02 3102 0.268E+01
RMM: 3 -0.614758890174E+03 -0.19954E+01 -0.51250E+00 3241 0.530E+00
RMM: 4 -0.614909242466E+03 -0.15035E+00 -0.35406E-01 3289 0.133E+00
RMM: 5 -0.614920943764E+03 -0.11701E-01 -0.36405E-02 3325 0.375E-01
RMM: 6 -0.614922125768E+03 -0.11820E-02 -0.35541E-03 3344 0.106E-01
RMM: 7 -0.614922218826E+03 -0.93058E-04 -0.45298E-04 3359 0.355E-02
RMM: 8 -0.614922227171E+03 -0.83448E-05 -0.19191E-04 3307 0.165E-02
RMM: 9 -0.614922228201E+03 -0.10306E-05 -0.14176E-04 3253 0.127E-02
RMM: 10 -0.614922228590E+03 -0.38907E-06 -0.19532E-04 3219 0.118E-02
RMM: 11 -0.614922228504E+03 0.86035E-07 -0.10896E-04 3201 0.116E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.488670941349E+01 -0.48867E+01 -0.24995E+01 3372 0.444E+00
RMM: 2 -0.511925370665E+01 -0.23254E+00 -0.15782E-01 3212 0.808E-01
RMM: 3 -0.512347337426E+01 -0.42197E-02 -0.11389E-02 3227 0.150E-01
RMM: 4 -0.512384123040E+01 -0.36786E-03 -0.65549E-04 3285 0.391E-02
RMM: 5 -0.512387577737E+01 -0.34547E-04 -0.13048E-04 3204 0.119E-02
RMM: 6 -0.512387809246E+01 -0.23151E-05 -0.49783E-06 2689 0.323E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.404632734412E+01 -0.40463E+01 -0.18553E+01 3360 0.428E+00
RMM: 2 -0.417828999883E+01 -0.13196E+00 -0.13278E-01 3232 0.792E-01
RMM: 3 -0.418118807281E+01 -0.28981E-02 -0.76203E-03 3235 0.146E-01
RMM: 4 -0.418146974756E+01 -0.28167E-03 -0.54168E-04 3289 0.384E-02
RMM: 5 -0.418149597749E+01 -0.26230E-04 -0.98711E-05 3195 0.117E-02
RMM: 6 -0.418149806667E+01 -0.20892E-05 -0.66050E-06 2818 0.339E-03
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.310166500535E+01 -0.31017E+01 -0.12238E+01 3352 0.386E+00
RMM: 2 -0.325346228668E+01 -0.15180E+00 -0.12693E-01 3192 0.807E-01
RMM: 3 -0.325618737597E+01 -0.27251E-02 -0.60707E-03 3214 0.142E-01
RMM: 4 -0.325640603833E+01 -0.21866E-03 -0.42111E-04 3272 0.370E-02
RMM: 5 -0.325642498795E+01 -0.18950E-04 -0.66993E-05 3220 0.108E-02
RMM: 6 -0.325642648929E+01 -0.15013E-05 -0.42802E-06 2868 0.315E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.488670941349E+01 -0.48867E+01 -0.24995E+01 3372 0.444E+00
RMM: 2 -0.511925370665E+01 -0.23254E+00 -0.15782E-01 3212 0.808E-01 0.532E+00
RMM: 3 0.803268369790E+01 0.13152E+02 -0.35286E+00 3167 0.366E+00 0.236E+00
RMM: 4 0.124269041445E+02 0.43942E+01 -0.44106E-01 3208 0.132E+00 0.115E+00
RMM: 5 0.204624640344E+02 0.80356E+01 -0.21565E-01 3268 0.803E-01 0.526E-01
RMM: 6 0.230390282619E+02 0.25766E+01 -0.36839E-02 3278 0.384E-01 0.335E-01
RMM: 7 0.229651579590E+02 -0.73870E-01 -0.74480E-03 3253 0.278E-01 0.162E-01
RMM: 8 0.233828286403E+02 0.41767E+00 -0.17197E-02 3293 0.210E-01 0.108E-01
RMM: 9 0.231523392588E+02 -0.23049E+00 -0.84124E-03 3293 0.162E-01 0.653E-02
RMM: 10 0.226427152445E+02 -0.50962E+00 -0.39070E-03 3279 0.968E-02 0.369E-02
RMM: 11 0.223055559230E+02 -0.33716E+00 -0.92836E-04 3283 0.602E-02 0.220E-02
RMM: 12 0.220595656621E+02 -0.24599E+00 0.98359E-04 3290 0.432E-02 0.126E-02
RMM: 13 0.219157068291E+02 -0.14386E+00 0.12201E-03 3322 0.267E-02 0.720E-03
RMM: 14 0.218646778361E+02 -0.51029E-01 -0.46889E-03 3310 0.158E-02 0.411E-03
RMM: 15 0.218623676750E+02 -0.23102E-02 -0.80936E-04 3161 0.881E-03 0.260E-03
RMM: 16 0.218676668760E+02 0.52992E-02 -0.14151E-03 3125 0.810E-03 0.136E-03
RMM: 17 0.218653706440E+02 -0.22962E-02 0.92658E-04 2994 0.452E-03 0.786E-04
RMM: 18 0.218610310294E+02 -0.43396E-02 0.16638E-03 2918 0.348E-03 0.421E-04
RMM: 19 0.218595689462E+02 -0.14621E-02 0.82975E-04 2751 0.204E-03 0.246E-04
RMM: 20 0.218576318425E+02 -0.19371E-02 0.48197E-04 2663 0.166E-03 0.135E-04
RMM: 21 0.218569846830E+02 -0.64716E-03 0.21005E-04 2391 0.119E-03 0.780E-05
RMM: 22 0.218569721818E+02 -0.12501E-04 0.21500E-04 2200 0.109E-03 0.468E-05
RMM: 23 0.218570912733E+02 0.11909E-03 0.60692E-05 2012 0.985E-04 0.252E-05
RMM: 24 0.218570374855E+02 -0.53788E-04 0.12642E-06 1841 0.923E-04 0.134E-05
RMM: 25 0.218570079176E+02 -0.29568E-04 0.54170E-06 1775 0.906E-04 0.803E-06
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.404632734412E+01 -0.40463E+01 -0.18553E+01 3360 0.428E+00
RMM: 2 -0.417828999883E+01 -0.13196E+00 -0.13278E-01 3232 0.792E-01 0.512E+00
RMM: 3 0.805886601213E+01 0.12237E+02 -0.36070E+00 3160 0.347E+00 0.238E+00
RMM: 4 0.114344362511E+02 0.33756E+01 -0.51808E-01 3194 0.133E+00 0.108E+00
RMM: 5 0.186139782133E+02 0.71795E+01 -0.28688E-01 3230 0.860E-01 0.476E-01
RMM: 6 0.203862957892E+02 0.17723E+01 -0.57177E-02 3329 0.368E-01 0.325E-01
RMM: 7 0.202821966519E+02 -0.10410E+00 -0.21627E-02 3169 0.256E-01 0.144E-01
RMM: 8 0.210306344855E+02 0.74844E+00 -0.13354E-02 3262 0.186E-01 0.102E-01
RMM: 9 0.211447987385E+02 0.11416E+00 -0.99944E-03 3304 0.161E-01 0.618E-02
RMM: 10 0.206570958257E+02 -0.48770E+00 -0.38938E-03 3266 0.963E-02 0.352E-02
RMM: 11 0.203439982183E+02 -0.31310E+00 -0.18961E-03 3294 0.640E-02 0.211E-02
RMM: 12 0.201494597868E+02 -0.19454E+00 -0.56435E-04 3288 0.358E-02 0.140E-02
RMM: 13 0.199416153274E+02 -0.20784E+00 -0.19215E-04 3345 0.330E-02 0.735E-03
RMM: 14 0.198716847813E+02 -0.69931E-01 -0.94363E-06 3288 0.158E-02 0.438E-03