Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC O H
POSCAR found : 4 types and 38 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 80 x 80 x 108...
creating 32 CUFFT plans with grid size 80 x 80 x 108...
creating 32 CUFFT plans with grid size 80 x 80 x 108...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.477537187561E+03 0.47754E+03 -0.17634E+04 141 0.635E+02
DAV: 2 0.111023917909E+03 -0.36651E+03 -0.35770E+03 192 0.129E+02
DAV: 3 -0.411276963608E+02 -0.15215E+03 -0.12486E+03 183 0.738E+01
DAV: 4 -0.746946634140E+02 -0.33567E+02 -0.28106E+02 189 0.300E+01
DAV: 5 -0.774105768603E+02 -0.27159E+01 -0.25448E+01 210 0.873E+00 0.305E+01
DAV: 6 -0.198280714913E+03 -0.12087E+03 -0.55026E+02 228 0.307E+01 0.768E+01
DAV: 7 -0.548745534005E+02 0.14341E+03 -0.10810E+02 198 0.190E+01 0.338E+01
DAV: 8 -0.497783588970E+02 0.50962E+01 -0.30844E+01 219 0.870E+00 0.254E+01
DAV: 9 -0.512626098907E+02 -0.14843E+01 -0.20528E+01 228 0.387E+00 0.230E+01
DAV: 10 -0.510294197691E+02 0.23319E+00 -0.26945E+01 189 0.638E+00 0.250E+01
DAV: 11 -0.512426766201E+02 -0.21326E+00 -0.12219E+01 228 0.345E+00 0.320E+01
DAV: 12 -0.511848956082E+02 0.57781E-01 -0.17789E+01 228 0.291E+00 0.258E+01
DAV: 13 -0.503935281347E+02 0.79137E+00 -0.11841E+01 219 0.264E+00 0.181E+01
DAV: 14 -0.491293254957E+02 0.12642E+01 -0.53665E+00 210 0.221E+00 0.196E+01
DAV: 15 -0.494520179667E+02 -0.32269E+00 -0.89702E+00 207 0.215E+00 0.266E+01
DAV: 16 -0.490162569707E+02 0.43576E+00 -0.38008E+00 228 0.190E+00 0.222E+01
DAV: 17 -0.490164545014E+02 -0.19753E-03 -0.87042E+00 228 0.276E+00 0.294E+01
DAV: 18 -0.489872191589E+02 0.29235E-01 -0.62861E+00 210 0.197E+00 0.263E+01
DAV: 19 -0.491117786480E+02 -0.12456E+00 -0.61513E+00 234 0.204E+00 0.252E+01
DAV: 20 -0.481316642151E+02 0.98011E+00 -0.39864E+00 228 0.157E+00 0.196E+01
DAV: 21 -0.480953325401E+02 0.36332E-01 -0.20555E+00 180 0.847E-01 0.218E+01
DAV: 22 -0.483404508097E+02 -0.24512E+00 -0.36430E+00 237 0.964E-01 0.238E+01
DAV: 23 -0.477301123498E+02 0.61034E+00 -0.15013E+00 219 0.925E-01 0.186E+01
DAV: 24 -0.477551019406E+02 -0.24990E-01 -0.12127E+00 183 0.903E-01 0.141E+01
DAV: 25 -0.475709224245E+02 0.18418E+00 -0.16761E+00 219 0.762E-01 0.909E+00
DAV: 26 -0.474651397886E+02 0.10578E+00 -0.18613E-01 201 0.481E-01 0.626E+00
DAV: 27 -0.474861175071E+02 -0.20978E-01 -0.13586E-01 219 0.343E-01 0.663E+00
DAV: 28 -0.474683973507E+02 0.17720E-01 -0.11962E-01 237 0.277E-01 0.578E+00
DAV: 29 -0.475418338715E+02 -0.73437E-01 -0.22900E-01 219 0.331E-01 0.829E+00
DAV: 30 -0.474927361887E+02 0.49098E-01 -0.25741E-01 237 0.408E-01 0.682E+00
DAV: 31 -0.474768823245E+02 0.15854E-01 -0.12027E-01 246 0.301E-01 0.476E+00
DAV: 32 -0.474813315437E+02 -0.44492E-02 -0.17344E-01 237 0.287E-01 0.324E+00
DAV: 33 -0.474912391113E+02 -0.99076E-02 -0.57548E-02 210 0.211E-01 0.282E+00
DAV: 34 -0.474969193644E+02 -0.56803E-02 -0.55298E-02 228 0.181E-01 0.202E+00
DAV: 35 -0.475047161618E+02 -0.77968E-02 -0.54304E-02 228 0.203E-01 0.205E+00
DAV: 36 -0.475102447944E+02 -0.55286E-02 -0.23971E-02 192 0.178E-01 0.256E+00
DAV: 37 -0.475082097823E+02 0.20350E-02 -0.27178E-02 192 0.161E-01 0.234E+00
DAV: 38 -0.475121692719E+02 -0.39595E-02 -0.28012E-02 237 0.128E-01 0.248E+00
DAV: 39 -0.475139082508E+02 -0.17390E-02 -0.15472E-02 201 0.151E-01 0.151E+00
DAV: 40 -0.475162470379E+02 -0.23388E-02 -0.30823E-02 219 0.124E-01 0.197E+00
DAV: 41 -0.475162942916E+02 -0.47254E-04 -0.40756E-03 210 0.117E-01 0.145E+00
DAV: 42 -0.475207237526E+02 -0.44295E-02 -0.36267E-03 174 0.952E-02 0.710E-01
DAV: 43 -0.475241676076E+02 -0.34439E-02 -0.22820E-03 219 0.677E-02 0.460E-01
DAV: 44 -0.475297732643E+02 -0.56057E-02 -0.20111E-03 162 0.847E-02 0.592E-01
DAV: 45 -0.475323398329E+02 -0.25666E-02 -0.17143E-03 183 0.585E-02 0.846E-01
DAV: 46 -0.475329709001E+02 -0.63107E-03 -0.10795E-03 192 0.493E-02 0.368E-01
DAV: 47 -0.475341753264E+02 -0.12044E-02 -0.74129E-04 168 0.441E-02 0.312E-01
DAV: 48 -0.475348772498E+02 -0.70192E-03 -0.31331E-04 189 0.304E-02 0.324E-01
DAV: 49 -0.475352238925E+02 -0.34664E-03 -0.29684E-04 174 0.213E-02 0.269E-01
DAV: 50 -0.475356562706E+02 -0.43238E-03 -0.21434E-04 159 0.292E-02 0.102E-01
DAV: 51 -0.475358479038E+02 -0.19163E-03 -0.64289E-05 84 0.142E-02 0.593E-02
DAV: 52 -0.475359636145E+02 -0.11571E-03 -0.28745E-05 66 0.962E-03 0.347E-02
DAV: 53 -0.475360468169E+02 -0.83202E-04 -0.12036E-05 75 0.666E-03 0.243E-02
DAV: 54 -0.475361402709E+02 -0.93454E-04 -0.17999E-05 93 0.670E-03 0.204E-02
DAV: 55 -0.475361858653E+02 -0.45594E-04 -0.72996E-06 75 0.507E-03 0.270E-02
DAV: 56 -0.475362050810E+02 -0.19216E-04 -0.33253E-06 66 0.318E-03 0.880E-03
DAV: 57 -0.475362277395E+02 -0.22658E-04 -0.25725E-06 66 0.315E-03 0.123E-02
DAV: 58 -0.475362381457E+02 -0.10406E-04 -0.18804E-06 66 0.273E-03 0.668E-03
DAV: 59 -0.475362514517E+02 -0.13306E-04 -0.31547E-06 66 0.311E-03 0.375E-03
DAV: 60 -0.475362569140E+02 -0.54623E-05 -0.24916E-06 66 0.284E-03
1 F= -.47536257E+02 E0= -.47202587E+02 d E =-.475363E+02
BRION: g(F)= 0.914E+01 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.565543095176E+02 -0.90181E+01 -0.78051E+02 141 0.924E+01 0.175E+01
DAV: 2 -0.100887139897E+03 -0.44333E+02 -0.30358E+02 165 0.202E+01 0.458E+01
DAV: 3 -0.810736824994E+02 0.19813E+02 -0.40595E+01 189 0.105E+01 0.411E+01
DAV: 4 -0.728794630754E+02 0.81942E+01 -0.35949E+01 186 0.731E+00 0.389E+01
DAV: 5 -0.624891130892E+02 0.10390E+02 -0.94872E+00 195 0.376E+00 0.227E+01
DAV: 6 -0.590005790982E+02 0.34885E+01 -0.50902E+00 192 0.276E+00 0.168E+01
DAV: 7 -0.590504794133E+02 -0.49900E-01 -0.43665E+00 210 0.137E+00 0.227E+01
DAV: 8 -0.588210743754E+02 0.22941E+00 -0.47725E+00 198 0.179E+00 0.175E+01
DAV: 9 -0.580752231470E+02 0.74585E+00 -0.57220E+00 192 0.142E+00 0.156E+01
DAV: 10 -0.579719652917E+02 0.10326E+00 -0.30788E+00 192 0.920E-01 0.162E+01
DAV: 11 -0.577605609446E+02 0.21140E+00 -0.25432E+00 192 0.120E+00 0.180E+01
DAV: 12 -0.571741236242E+02 0.58644E+00 -0.21440E+00 174 0.122E+00 0.114E+01
DAV: 13 -0.568692621685E+02 0.30486E+00 -0.10832E+00 201 0.752E-01 0.746E+00
DAV: 14 -0.569901988775E+02 -0.12094E+00 -0.21745E+00 219 0.859E-01 0.163E+01
DAV: 15 -0.565775210994E+02 0.41268E+00 -0.22695E+00 219 0.111E+00 0.174E+01
DAV: 16 -0.562908466980E+02 0.28667E+00 -0.17508E+00 228 0.893E-01 0.126E+01
DAV: 17 -0.561275912175E+02 0.16326E+00 -0.26228E+00 201 0.102E+00 0.156E+01
DAV: 18 -0.574296141901E+02 -0.13020E+01 -0.80137E+00 183 0.301E+00 0.212E+01
DAV: 19 -0.559999111977E+02 0.14297E+01 -0.22727E+00 228 0.162E+00 0.124E+01
DAV: 20 -0.559121985645E+02 0.87713E-01 -0.15335E+00 186 0.107E+00 0.438E+00
DAV: 21 -0.563867058682E+02 -0.47451E+00 -0.16450E+00 216 0.799E-01 0.138E+01
DAV: 22 -0.559892019092E+02 0.39750E+00 -0.88406E-01 201 0.710E-01 0.858E+00
DAV: 23 -0.559763596594E+02 0.12842E-01 -0.86355E-01 195 0.532E-01 0.514E+00
DAV: 24 -0.560361690402E+02 -0.59809E-01 -0.37206E-01 159 0.393E-01 0.549E+00
DAV: 25 -0.562068852363E+02 -0.17072E+00 -0.11437E+00 150 0.435E-01 0.108E+01
DAV: 26 -0.560608836495E+02 0.14600E+00 -0.30811E-01 186 0.401E-01 0.801E+00
DAV: 27 -0.559538652779E+02 0.10702E+00 -0.44555E-01 219 0.304E-01 0.274E+00
DAV: 28 -0.559879548252E+02 -0.34090E-01 -0.26467E-02 192 0.219E-01 0.255E+00
DAV: 29 -0.559869476003E+02 0.10072E-02 -0.22566E-02 192 0.133E-01 0.159E+00
DAV: 30 -0.560158260233E+02 -0.28878E-01 -0.74597E-02 210 0.149E-01 0.297E+00
DAV: 31 -0.560034048956E+02 0.12421E-01 -0.87892E-03 174 0.151E-01 0.213E+00
DAV: 32 -0.559953294946E+02 0.80754E-02 -0.65960E-03 183 0.694E-02 0.104E+00
DAV: 33 -0.560006918863E+02 -0.53624E-02 -0.33865E-03 165 0.686E-02 0.126E+00
DAV: 34 -0.560059089891E+02 -0.52171E-02 -0.30408E-03 195 0.646E-02 0.195E+00
DAV: 35 -0.559950686278E+02 0.10840E-01 -0.10602E-02 171 0.594E-02 0.564E-01
DAV: 36 -0.559984321087E+02 -0.33635E-02 0.44498E-04 192 0.499E-02 0.315E-01
DAV: 37 -0.559993781080E+02 -0.94600E-03 0.42640E-04 162 0.289E-02 0.191E-01
DAV: 38 -0.560000046830E+02 -0.62658E-03 -0.22206E-04 129 0.190E-02 0.337E-01
DAV: 39 -0.560004236042E+02 -0.41892E-03 -0.21764E-04 153 0.223E-02 0.455E-01
DAV: 40 -0.560004983301E+02 -0.74726E-04 -0.11008E-03 147 0.323E-02 0.242E-01
DAV: 41 -0.560021851855E+02 -0.16869E-02 -0.78136E-04 138 0.485E-02 0.382E-01
DAV: 42 -0.560020882616E+02 0.96924E-04 -0.42779E-04 183 0.368E-02 0.998E-02
DAV: 43 -0.560023048425E+02 -0.21658E-03 -0.61199E-05 165 0.188E-02 0.654E-02
DAV: 44 -0.560025000041E+02 -0.19516E-03 -0.53650E-05 120 0.137E-02 0.130E-01
DAV: 45 -0.560026318295E+02 -0.13183E-03 -0.17375E-04 111 0.134E-02 0.177E-01
DAV: 46 -0.560027137302E+02 -0.81901E-04 -0.90129E-05 147 0.167E-02 0.583E-02
DAV: 47 -0.560028406130E+02 -0.12688E-03 -0.42702E-05 111 0.966E-03 0.614E-02
DAV: 48 -0.560028995680E+02 -0.58955E-04 -0.11565E-05 81 0.909E-03 0.282E-02
DAV: 49 -0.560029338020E+02 -0.34234E-04 -0.49864E-06 66 0.404E-03 0.158E-02
DAV: 50 -0.560029579096E+02 -0.24108E-04 -0.46987E-06 66 0.341E-03 0.919E-03
DAV: 51 -0.560029719212E+02 -0.14012E-04 -0.22337E-06 66 0.331E-03 0.119E-02
DAV: 52 -0.560029755998E+02 -0.36787E-05 -0.15751E-06 66 0.224E-03
2 F= -.56002976E+02 E0= -.55684544E+02 d E =-.846672E+01
BRION: g(F)= 0.144E+02 g(S)= 0.000E+00 retain N= 1 mean eig= 0.27
eig: 0.270
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.596940702144E+02 -0.36911E+01 -0.87578E+01 132 0.300E+01 0.767E+00
DAV: 2 -0.792278325428E+02 -0.19534E+02 -0.76146E+01 219 0.866E+00 0.443E+01
DAV: 3 -0.693099683235E+02 0.99179E+01 -0.21786E+01 171 0.448E+00 0.376E+01
DAV: 4 -0.620269105003E+02 0.72831E+01 -0.26445E+01 225 0.370E+00 0.217E+01
DAV: 5 -0.607379797444E+02 0.12889E+01 -0.12797E+01 189 0.498E+00 0.181E+01
DAV: 6 -0.601683106316E+02 0.56967E+00 -0.53632E+00 219 0.223E+00 0.198E+01
DAV: 7 -0.595176389036E+02 0.65067E+00 -0.24894E+00 198 0.119E+00 0.139E+01
DAV: 8 -0.593506036247E+02 0.16704E+00 -0.21615E+00 237 0.106E+00 0.124E+01
DAV: 9 -0.591862960655E+02 0.16431E+00 -0.91946E-01 210 0.786E-01 0.904E+00
DAV: 10 -0.592693181414E+02 -0.83022E-01 -0.22121E+00 228 0.775E-01 0.995E+00
DAV: 11 -0.592776645751E+02 -0.83464E-02 -0.16677E+00 219 0.891E-01 0.955E+00
DAV: 12 -0.593083545151E+02 -0.30690E-01 -0.13866E+00 192 0.691E-01 0.905E+00
DAV: 13 -0.592644016590E+02 0.43953E-01 -0.11428E+00 210 0.721E-01 0.798E+00
DAV: 14 -0.591495344828E+02 0.11487E+00 -0.63044E-01 192 0.618E-01 0.694E+00
DAV: 15 -0.591579038335E+02 -0.83694E-02 -0.54682E-01 183 0.509E-01 0.582E+00
DAV: 16 -0.591114734609E+02 0.46430E-01 -0.28434E-01 210 0.462E-01 0.343E+00
DAV: 17 -0.591960702165E+02 -0.84597E-01 -0.62161E-01 219 0.386E-01 0.792E+00
DAV: 18 -0.591257448722E+02 0.70325E-01 -0.19985E-01 210 0.341E-01 0.760E+00
DAV: 19 -0.590956848938E+02 0.30060E-01 -0.97093E-02 183 0.213E-01 0.437E+00
DAV: 20 -0.590999267426E+02 -0.42418E-02 -0.27201E-01 201 0.261E-01 0.228E+00
DAV: 21 -0.591167142913E+02 -0.16788E-01 -0.97220E-02 210 0.277E-01 0.210E+00
DAV: 22 -0.591155916358E+02 0.11227E-02 -0.69831E-02 210 0.218E-01 0.270E+00
DAV: 23 -0.591235318538E+02 -0.79402E-02 -0.59165E-02 192 0.148E-01 0.399E+00
DAV: 24 -0.591048781650E+02 0.18654E-01 -0.24966E-02 192 0.122E-01 0.231E+00
DAV: 25 -0.591050777648E+02 -0.19960E-03 -0.26044E-02 192 0.955E-02 0.753E-01
DAV: 26 -0.591124668651E+02 -0.73891E-02 -0.17284E-02 183 0.997E-02 0.865E-01
DAV: 27 -0.591115048377E+02 0.96203E-03 -0.65129E-03 201 0.794E-02 0.347E-01
DAV: 28 -0.591122014779E+02 -0.69664E-03 -0.11246E-03 183 0.573E-02 0.296E-01
DAV: 29 -0.591121874915E+02 0.13986E-04 -0.95825E-04 192 0.315E-02 0.256E-01
DAV: 30 -0.591121168126E+02 0.70679E-04 -0.30339E-04 138 0.257E-02 0.125E-01
DAV: 31 -0.591124050880E+02 -0.28828E-03 -0.34768E-04 183 0.182E-02 0.248E-01
DAV: 32 -0.591124307168E+02 -0.25629E-04 -0.34602E-04 102 0.192E-02 0.272E-01
DAV: 33 -0.591124464296E+02 -0.15713E-04 -0.19247E-04 147 0.169E-02 0.172E-01
DAV: 34 -0.591125326332E+02 -0.86204E-04 -0.74668E-05 84 0.129E-02 0.733E-02
DAV: 35 -0.591126321071E+02 -0.99474E-04 -0.13050E-05 84 0.111E-02 0.369E-02
DAV: 36 -0.591127914523E+02 -0.15935E-03 -0.26519E-05 102 0.907E-03 0.521E-02
DAV: 37 -0.591128658242E+02 -0.74372E-04 -0.15203E-05 84 0.727E-03 0.544E-02
DAV: 38 -0.591129950721E+02 -0.12925E-03 -0.30791E-05 102 0.828E-03 0.339E-02
DAV: 39 -0.591130351923E+02 -0.40120E-04 -0.49118E-06 75 0.583E-03 0.210E-02
DAV: 40 -0.591130568012E+02 -0.21609E-04 -0.29819E-06 75 0.298E-03 0.753E-03
DAV: 41 -0.591130773594E+02 -0.20558E-04 -0.21662E-06 75 0.298E-03 0.140E-02
DAV: 42 -0.591130905197E+02 -0.13160E-04 -0.32808E-06 75 0.248E-03 0.141E-02
DAV: 43 -0.591130997511E+02 -0.92314E-05 -0.16615E-06 75 0.267E-03
3 F= -.59113100E+02 E0= -.58796321E+02 d E =-.311012E+01
BRION: g(F)= 0.105E+02 g(S)= 0.000E+00 retain N= 2 mean eig= 2.91
eig: 0.311 5.507
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.580884105075E+02 0.10247E+01 -0.50074E+01 132 0.230E+01 0.162E+01
DAV: 2 -0.937134360871E+02 -0.35625E+02 -0.11258E+02 201 0.157E+01 0.500E+01
DAV: 3 -0.797395919878E+02 0.13974E+02 -0.92079E+01 162 0.114E+01 0.362E+01
DAV: 4 -0.737301688311E+02 0.60094E+01 -0.77029E+01 210 0.103E+01 0.346E+01
DAV: 5 -0.661852843637E+02 0.75449E+01 -0.17110E+01 216 0.477E+00 0.244E+01
DAV: 6 -0.629565218566E+02 0.32288E+01 -0.74254E+00 225 0.247E+00 0.200E+01
DAV: 7 -0.617983955851E+02 0.11581E+01 -0.46545E+00 207 0.162E+00 0.193E+01
DAV: 8 -0.616642664593E+02 0.13413E+00 -0.57094E+00 210 0.165E+00 0.270E+01
DAV: 9 -0.601695435031E+02 0.14947E+01 -0.52915E+00 210 0.185E+00 0.283E+01
DAV: 10 -0.594452237696E+02 0.72432E+00 -0.23243E+00 180 0.136E+00 0.168E+01
DAV: 11 -0.585341864395E+02 0.91104E+00 -0.22665E+00 210 0.141E+00 0.158E+01
DAV: 12 -0.581194329078E+02 0.41475E+00 -0.40325E+00 177 0.120E+00 0.139E+01
DAV: 13 -0.573827722769E+02 0.73666E+00 -0.18609E+00 183 0.117E+00 0.824E+00
DAV: 14 -0.574976860824E+02 -0.11491E+00 -0.15558E+00 195 0.777E-01 0.121E+01
DAV: 15 -0.572808824295E+02 0.21680E+00 -0.90583E-01 219 0.689E-01 0.773E+00
DAV: 16 -0.573253034030E+02 -0.44421E-01 -0.60470E-01 195 0.565E-01 0.918E+00
DAV: 17 -0.571723031362E+02 0.15300E+00 -0.32851E-01 150 0.401E-01 0.615E+00
DAV: 18 -0.571187956787E+02 0.53507E-01 -0.16424E-01 207 0.294E-01 0.610E+00
DAV: 19 -0.570936866473E+02 0.25109E-01 -0.17642E-01 177 0.190E-01 0.577E+00
DAV: 20 -0.570681801456E+02 0.25507E-01 -0.92580E-02 201 0.192E-01 0.489E+00
DAV: 21 -0.570344381707E+02 0.33742E-01 -0.10412E-01 210 0.257E-01 0.515E+00
DAV: 22 -0.569266547199E+02 0.10778E+00 -0.62319E-02 210 0.286E-01 0.352E+00
DAV: 23 -0.569099139707E+02 0.16741E-01 -0.72415E-02 162 0.185E-01 0.327E+00
DAV: 24 -0.568839596585E+02 0.25954E-01 -0.82166E-02 189 0.184E-01 0.259E+00
DAV: 25 -0.568737106364E+02 0.10249E-01 -0.43753E-02 201 0.217E-01 0.173E+00
DAV: 26 -0.568799180111E+02 -0.62074E-02 -0.49822E-02 183 0.154E-01 0.163E+00
DAV: 27 -0.568790696651E+02 0.84835E-03 -0.28904E-02 180 0.130E-01 0.169E+00
DAV: 28 -0.568743583428E+02 0.47113E-02 -0.70916E-03 201 0.102E-01 0.130E+00
DAV: 29 -0.568954478671E+02 -0.21090E-01 -0.70921E-02 204 0.152E-01 0.256E+00
DAV: 30 -0.569544520922E+02 -0.59004E-01 -0.13250E-01 156 0.279E-01 0.465E+00
DAV: 31 -0.569462829684E+02 0.81691E-02 -0.47559E-02 195 0.243E-01 0.487E+00
DAV: 32 -0.569115038166E+02 0.34779E-01 -0.35900E-02 207 0.143E-01 0.406E+00
DAV: 33 -0.568616971407E+02 0.49807E-01 -0.94874E-02 201 0.230E-01 0.149E+00
DAV: 34 -0.568812706344E+02 -0.19573E-01 -0.24156E-02 177 0.213E-01 0.130E+00
DAV: 35 -0.568834136425E+02 -0.21430E-02 -0.25424E-03 156 0.115E-01 0.145E+00
DAV: 36 -0.568846017527E+02 -0.11881E-02 -0.22060E-03 210 0.628E-02 0.187E+00
DAV: 37 -0.568803784525E+02 0.42233E-02 -0.80916E-02 219 0.159E-01 0.117E+00
DAV: 38 -0.568859379002E+02 -0.55594E-02 -0.22573E-03 159 0.125E-01 0.138E+00
DAV: 39 -0.568780038013E+02 0.79341E-02 -0.73558E-03 186 0.912E-02 0.848E-01
DAV: 40 -0.568799377290E+02 -0.19339E-02 -0.45042E-04 150 0.630E-02 0.928E-01
DAV: 41 -0.568792854861E+02 0.65224E-03 -0.10499E-03 183 0.333E-02 0.524E-01
DAV: 42 -0.568802749357E+02 -0.98945E-03 -0.81750E-04 186 0.368E-02 0.274E-01
DAV: 43 -0.568809592960E+02 -0.68436E-03 -0.17112E-04 141 0.345E-02 0.129E-01
DAV: 44 -0.568810945147E+02 -0.13522E-03 -0.57753E-05 111 0.189E-02 0.167E-01
DAV: 45 -0.568810253958E+02 0.69119E-04 -0.11480E-04 66 0.126E-02 0.696E-02
DAV: 46 -0.568810925948E+02 -0.67199E-04 -0.15489E-05 66 0.801E-03 0.343E-02
DAV: 47 -0.568811223455E+02 -0.29751E-04 -0.12409E-05 66 0.575E-03 0.129E-02
DAV: 48 -0.568811376424E+02 -0.15297E-04 -0.32113E-06 66 0.437E-03 0.107E-02
DAV: 49 -0.568811451675E+02 -0.75252E-05 -0.23499E-06 66 0.272E-03
4 F= -.56881145E+02 E0= -.56562755E+02 d E =0.223195E+01
BRION: g(F)= 0.115E+02 g(S)= 0.000E+00 retain N= 3 mean eig= 2.48
eig: 0.665 0.955 5.819
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.657832142582E+02 -0.89021E+01 -0.93244E+02 132 0.993E+01 0.193E+01
DAV: 2 -0.105832324304E+03 -0.40049E+02 -0.18591E+02 162 0.218E+01 0.504E+01
DAV: 3 -0.926636935703E+02 0.13169E+02 -0.80204E+01 144 0.924E+00 0.340E+01
DAV: 4 -0.779416201951E+02 0.14722E+02 -0.35499E+01 195 0.841E+00 0.361E+01
DAV: 5 -0.726045134588E+02 0.53371E+01 -0.87221E+00 207 0.387E+00 0.235E+01
DAV: 6 -0.698654687235E+02 0.27390E+01 -0.14395E+01 207 0.357E+00 0.225E+01
DAV: 7 -0.689682358519E+02 0.89723E+00 -0.14789E+01 189 0.284E+00 0.269E+01
DAV: 8 -0.680518892384E+02 0.91635E+00 -0.84165E+00 216 0.251E+00 0.236E+01
DAV: 9 -0.670313149064E+02 0.10206E+01 -0.34591E+00 159 0.171E+00 0.191E+01
DAV: 10 -0.663807866005E+02 0.65053E+00 -0.46679E+00 189 0.118E+00 0.145E+01
DAV: 11 -0.662701646571E+02 0.11062E+00 -0.36423E+00 207 0.771E-01 0.157E+01
DAV: 12 -0.656874765990E+02 0.58269E+00 -0.12601E+00 189 0.891E-01 0.102E+01
DAV: 13 -0.658045697148E+02 -0.11709E+00 -0.11036E+00 180 0.610E-01 0.125E+01
DAV: 14 -0.657617469531E+02 0.42823E-01 -0.18091E+00 168 0.739E-01 0.154E+01
DAV: 15 -0.654066184328E+02 0.35513E+00 -0.22378E+00 189 0.877E-01 0.173E+01
DAV: 16 -0.653516142212E+02 0.55004E-01 -0.29071E+00 195 0.125E+00 0.185E+01
DAV: 17 -0.655911837845E+02 -0.23957E+00 -0.39222E+00 186 0.129E+00 0.209E+01
DAV: 18 -0.648056213262E+02 0.78556E+00 -0.51293E+00 180 0.150E+00 0.112E+01
DAV: 19 -0.649069892415E+02 -0.10137E+00 -0.12605E+00 195 0.913E-01 0.956E+00
DAV: 20 -0.646760797348E+02 0.23091E+00 -0.80551E-01 198 0.743E-01 0.107E+01
DAV: 21 -0.653436476676E+02 -0.66757E+00 -0.11111E+00 177 0.664E-01 0.259E+01
DAV: 22 -0.646438585689E+02 0.69979E+00 -0.19622E+00 186 0.771E-01 0.163E+01
DAV: 23 -0.646815621568E+02 -0.37704E-01 -0.59942E-01 183 0.599E-01 0.854E+00
DAV: 24 -0.646054224998E+02 0.76140E-01 -0.12920E+00 186 0.550E-01 0.603E+00
DAV: 25 -0.646287627411E+02 -0.23340E-01 -0.39782E-01 192 0.497E-01 0.657E+00
DAV: 26 -0.645625658304E+02 0.66197E-01 -0.13333E-01 195 0.343E-01 0.480E+00
DAV: 27 -0.646005623220E+02 -0.37996E-01 -0.89919E-02 162 0.240E-01 0.593E+00
DAV: 28 -0.646640706624E+02 -0.63508E-01 -0.24812E-01 186 0.246E-01 0.844E+00
DAV: 29 -0.645767120388E+02 0.87359E-01 -0.12447E-01 186 0.239E-01 0.589E+00
DAV: 30 -0.645570884551E+02 0.19624E-01 -0.59545E-02 168 0.169E-01 0.342E+00
DAV: 31 -0.645663843792E+02 -0.92959E-02 -0.16717E-01 213 0.182E-01 0.187E+00
DAV: 32 -0.645893174992E+02 -0.22933E-01 -0.29207E-02 168 0.178E-01 0.221E+00
DAV: 33 -0.645791481804E+02 0.10169E-01 -0.10719E-02 192 0.128E-01 0.163E+00
DAV: 34 -0.645785920407E+02 0.55614E-03 -0.37172E-03 189 0.701E-02 0.143E+00
DAV: 35 -0.645783227681E+02 0.26927E-03 -0.54769E-03 192 0.546E-02 0.162E+00
DAV: 36 -0.645781103893E+02 0.21238E-03 -0.43437E-03 171 0.757E-02 0.614E-01
DAV: 37 -0.645811951985E+02 -0.30848E-02 -0.23087E-03 219 0.653E-02 0.888E-01
DAV: 38 -0.645807391518E+02 0.45605E-03 -0.22808E-03 180 0.732E-02 0.317E-01
DAV: 39 -0.645822984771E+02 -0.15593E-02 -0.57329E-04 183 0.540E-02 0.367E-01
DAV: 40 -0.645825352772E+02 -0.23680E-03 -0.29739E-04 183 0.308E-02 0.247E-01
DAV: 41 -0.645833312717E+02 -0.79599E-03 -0.38904E-04 147 0.348E-02 0.476E-01
DAV: 42 -0.645832546235E+02 0.76648E-04 -0.56104E-04 156 0.304E-02 0.262E-01
DAV: 43 -0.645835751145E+02 -0.32049E-03 -0.30444E-04 156 0.249E-02 0.944E-02
DAV: 44 -0.645838770911E+02 -0.30198E-03 -0.64369E-05 129 0.165E-02 0.103E-01
DAV: 45 -0.645839797423E+02 -0.10265E-03 -0.43500E-05 93 0.106E-02 0.500E-02
DAV: 46 -0.645840821634E+02 -0.10242E-03 -0.12829E-05 93 0.864E-03 0.409E-02
DAV: 47 -0.645841309768E+02 -0.48813E-04 -0.13682E-05 84 0.551E-03 0.340E-02
DAV: 48 -0.645841577171E+02 -0.26740E-04 -0.34823E-06 75 0.430E-03 0.279E-02
DAV: 49 -0.645841662185E+02 -0.85014E-05 -0.20011E-06 75 0.257E-03
5 F= -.64584166E+02 E0= -.64253949E+02 d E =-.770302E+01
BRION: g(F)= 0.145E+02 g(S)= 0.000E+00 retain N= 4 mean eig= 2.83
eig: 7.642 1.010 0.172 2.494
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.681036928974E+02 -0.35195E+01 -0.85745E+02 141 0.824E+01 0.276E+01
DAV: 2 -0.128654815512E+03 -0.60551E+02 -0.26304E+02 186 0.221E+01 0.571E+01
DAV: 3 -0.889100878490E+02 0.39745E+02 -0.11692E+02 198 0.143E+01 0.399E+01
DAV: 4 -0.751726220160E+02 0.13737E+02 -0.11405E+02 189 0.946E+00 0.383E+01
DAV: 5 -0.726080320068E+02 0.25646E+01 -0.10348E+02 183 0.103E+01 0.278E+01
DAV: 6 -0.664909192055E+02 0.61171E+01 -0.17073E+01 192 0.517E+00 0.244E+01
DAV: 7 -0.642719359308E+02 0.22190E+01 -0.11981E+01 198 0.352E+00 0.217E+01
DAV: 8 -0.645023829462E+02 -0.23045E+00 -0.10952E+01 183 0.180E+00 0.330E+01
DAV: 9 -0.616214673166E+02 0.28809E+01 -0.46386E+00 198 0.218E+00 0.217E+01
DAV: 10 -0.610577225485E+02 0.56374E+00 -0.60247E+00 228 0.157E+00 0.296E+01
DAV: 11 -0.601359154336E+02 0.92181E+00 -0.25468E+00 183 0.144E+00 0.236E+01
DAV: 12 -0.594680863156E+02 0.66783E+00 -0.47614E+00 219 0.150E+00 0.204E+01
DAV: 13 -0.587390554166E+02 0.72903E+00 -0.32038E+00 192 0.116E+00 0.142E+01
DAV: 14 -0.588333435574E+02 -0.94288E-01 -0.34537E+00 228 0.124E+00 0.186E+01
DAV: 15 -0.578788357395E+02 0.95451E+00 -0.27459E+00 210 0.150E+00 0.127E+01
DAV: 16 -0.575056539762E+02 0.37318E+00 -0.24374E+00 192 0.114E+00 0.118E+01
DAV: 17 -0.575025026584E+02 0.31513E-02 -0.19753E+00 210 0.959E-01 0.151E+01
DAV: 18 -0.574850686635E+02 0.17434E-01 -0.16658E+00 192 0.954E-01 0.120E+01
DAV: 19 -0.573653130252E+02 0.11976E+00 -0.27572E-01 210 0.599E-01 0.102E+01
DAV: 20 -0.573839050915E+02 -0.18592E-01 -0.12160E+00 219 0.693E-01 0.112E+01
DAV: 21 -0.573794698192E+02 0.44353E-02 -0.18991E+00 228 0.979E-01 0.110E+01
DAV: 22 -0.571994019275E+02 0.18007E+00 -0.10859E+00 183 0.776E-01 0.107E+01
DAV: 23 -0.571800113182E+02 0.19391E-01 -0.79991E-01 219 0.671E-01 0.101E+01
DAV: 24 -0.571047163485E+02 0.75295E-01 -0.46483E-01 204 0.499E-01 0.703E+00
DAV: 25 -0.574969119838E+02 -0.39220E+00 -0.11173E+00 219 0.636E-01 0.203E+01
DAV: 26 -0.573678430219E+02 0.12907E+00 -0.59918E-01 192 0.485E-01 0.188E+01
DAV: 27 -0.572751196337E+02 0.92723E-01 -0.52105E-01 198 0.491E-01 0.140E+01
DAV: 28 -0.571401357739E+02 0.13498E+00 -0.28263E-01 165 0.331E-01 0.949E+00
DAV: 29 -0.571580392266E+02 -0.17903E-01 -0.12250E+00 201 0.659E-01 0.640E+00
DAV: 30 -0.571369221482E+02 0.21117E-01 -0.17614E-01 150 0.458E-01 0.462E+00
DAV: 31 -0.571155567399E+02 0.21365E-01 -0.26802E-01 201 0.426E-01 0.370E+00
DAV: 32 -0.572085362810E+02 -0.92980E-01 -0.44502E-01 195 0.336E-01 0.101E+01
DAV: 33 -0.570970252493E+02 0.11151E+00 -0.26172E-01 219 0.360E-01 0.381E+00
DAV: 34 -0.571134613711E+02 -0.16436E-01 -0.95091E-02 198 0.202E-01 0.239E+00
DAV: 35 -0.571207356106E+02 -0.72742E-02 -0.23742E-02 201 0.218E-01 0.348E+00
DAV: 36 -0.571160790895E+02 0.46565E-02 -0.96359E-03 201 0.146E-01 0.268E+00
DAV: 37 -0.571172832468E+02 -0.12042E-02 -0.62910E-03 228 0.865E-02 0.183E+00
DAV: 38 -0.571187187097E+02 -0.14355E-02 -0.55445E-03 210 0.889E-02 0.859E-01
DAV: 39 -0.571282736646E+02 -0.95550E-02 -0.24724E-03 192 0.110E-01 0.154E+00
DAV: 40 -0.571272057581E+02 0.10679E-02 -0.25292E-03 147 0.995E-02 0.131E+00
DAV: 41 -0.571252948237E+02 0.19109E-02 -0.10942E-03 183 0.520E-02 0.117E+00
DAV: 42 -0.571259041846E+02 -0.60936E-03 -0.28287E-03 165 0.520E-02 0.652E-01
DAV: 43 -0.571279375009E+02 -0.20333E-02 -0.27361E-03 183 0.662E-02 0.252E-01
DAV: 44 -0.571292530196E+02 -0.13155E-02 -0.11144E-03 150 0.443E-02 0.238E-01
DAV: 45 -0.571297141566E+02 -0.46114E-03 -0.10686E-04 141 0.300E-02 0.237E-01
DAV: 46 -0.571299994929E+02 -0.28534E-03 -0.44193E-04 150 0.220E-02 0.118E-01
DAV: 47 -0.571303546968E+02 -0.35520E-03 -0.47399E-05 132 0.195E-02 0.149E-01
DAV: 48 -0.571303923650E+02 -0.37668E-04 -0.13089E-05 66 0.787E-03 0.116E-01
DAV: 49 -0.571304688008E+02 -0.76436E-04 -0.49816E-05 93 0.785E-03 0.164E-02
DAV: 50 -0.571305925502E+02 -0.12375E-03 -0.11498E-05 84 0.803E-03 0.295E-02
DAV: 51 -0.571306303528E+02 -0.37803E-04 -0.15387E-05 66 0.555E-03 0.322E-02
DAV: 52 -0.571306431806E+02 -0.12828E-04 -0.45459E-06 66 0.437E-03 0.136E-02
DAV: 53 -0.571306584898E+02 -0.15309E-04 -0.27001E-06 66 0.288E-03 0.512E-03
DAV: 54 -0.571306654576E+02 -0.69678E-05 -0.10715E-06 66 0.209E-03
6 F= -.57130665E+02 E0= -.56794781E+02 d E =0.745350E+01
BRION: g(F)= 0.112E+02 g(S)= 0.000E+00 retain N= 5 mean eig=31.28
eig: 145.561 7.596 1.965 1.031 0.231
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.613481140971E+03 0.67061E+03 -0.30923E+03 159 0.120E+02 0.297E+02
DAV: 2 0.514654221795E+03 -0.98827E+02 -0.84126E+02 168 0.522E+01 0.285E+02
DAV: 3 0.460928592353E+03 -0.53726E+02 -0.99214E+02 186 0.390E+01 0.166E+02
DAV: 4 0.252131111249E+03 -0.20880E+03 -0.11383E+03 177 0.576E+01 0.517E+02
DAV: 5 0.539690428448E+03 0.28756E+03 -0.25177E+02 150 0.409E+01 0.406E+01
DAV: 6 0.526255204061E+03 -0.13435E+02 -0.32487E+01 156 0.128E+01 0.683E+01
DAV: 7 0.559790799242E+03 0.33536E+02 -0.10080E+01 165 0.839E+00 0.121E+02
DAV: 8 0.562734914434E+03 0.29441E+01 -0.18163E+00 174 0.265E+00 0.122E+02
DAV: 9 0.572080263071E+03 0.93453E+01 -0.12026E+01 174 0.319E+00 0.134E+02
DAV: 10 0.581698325698E+03 0.96181E+01 -0.13904E+01 210 0.497E+00 0.138E+02
DAV: 11 0.588203677754E+03 0.65054E+01 -0.46388E+00 174 0.411E+00 0.141E+02
DAV: 12 0.588657294305E+03 0.45362E+00 -0.11444E+01 207 0.220E+00 0.140E+02
DAV: 13 0.588340230276E+03 -0.31706E+00 -0.16030E+01 201 0.555E+00 0.931E+01
DAV: 14 0.592410641626E+03 0.40704E+01 -0.76000E+00 171 0.367E+00 0.664E+01
DAV: 15 0.595627095380E+03 0.32165E+01 -0.25458E+00 201 0.175E+00 0.571E+01
DAV: 16 0.593466927513E+03 -0.21602E+01 -0.13570E+01 165 0.176E+00 0.569E+01
DAV: 17 0.596058473649E+03 0.25915E+01 -0.51854E+00 174 0.175E+00 0.506E+01
DAV: 18 0.597073691916E+03 0.10152E+01 -0.22035E+00 210 0.112E+00 0.479E+01
DAV: 19 0.597176313129E+03 0.10262E+00 -0.27288E+00 156 0.961E-01 0.482E+01
DAV: 20 0.598207497500E+03 0.10312E+01 -0.20695E+00 180 0.995E-01 0.512E+01
DAV: 21 0.598711415980E+03 0.50392E+00 -0.38285E+00 192 0.113E+00 0.502E+01
DAV: 22 0.598710122406E+03 -0.12936E-02 -0.45004E+00 195 0.150E+00 0.464E+01
DAV: 23 0.598359951387E+03 -0.35017E+00 -0.82468E+00 201 0.178E+00 0.351E+01
DAV: 24 0.600195259385E+03 0.18353E+01 -0.24763E+00 171 0.120E+00 0.286E+01
DAV: 25 0.600618701209E+03 0.42344E+00 -0.73959E-01 168 0.969E-01 0.290E+01
DAV: 26 0.600861133528E+03 0.24243E+00 -0.27935E+00 183 0.858E-01 0.303E+01
DAV: 27 0.601620735400E+03 0.75960E+00 -0.80490E-01 195 0.727E-01 0.276E+01
DAV: 28 0.602002287086E+03 0.38155E+00 -0.90748E-01 201 0.534E-01 0.247E+01
DAV: 29 0.602299383261E+03 0.29710E+00 -0.15834E+00 183 0.696E-01 0.217E+01
DAV: 30 0.602769231358E+03 0.46985E+00 -0.17832E+00 189 0.741E-01 0.216E+01
DAV: 31 0.603039679743E+03 0.27045E+00 -0.13502E+00 201 0.723E-01 0.173E+01
DAV: 32 0.603026138421E+03 -0.13541E-01 -0.40279E-01 195 0.402E-01 0.169E+01
DAV: 33 0.603084681846E+03 0.58543E-01 -0.11621E-02 183 0.193E-01 0.163E+01
DAV: 34 0.603218019801E+03 0.13334E+00 -0.70787E-01 216 0.457E-01 0.140E+01
DAV: 35 0.603063091680E+03 -0.15493E+00 -0.52437E-01 186 0.616E-01 0.169E+01
DAV: 36 0.603004127127E+03 -0.58965E-01 -0.10798E+00 189 0.738E-01 0.184E+01
DAV: 37 0.603131576757E+03 0.12745E+00 -0.29170E-02 132 0.416E-01 0.176E+01
DAV: 38 0.603342705382E+03 0.21113E+00 -0.38463E-01 210 0.430E-01 0.135E+01
DAV: 39 0.603188211425E+03 -0.15449E+00 -0.16479E+00 171 0.584E-01 0.198E+01
DAV: 40 0.603039430338E+03 -0.14878E+00 -0.18951E-01 201 0.466E-01 0.245E+01
DAV: 41 0.603199450032E+03 0.16002E+00 -0.32461E-02 141 0.222E-01 0.223E+01
DAV: 42 0.602985911062E+03 -0.21354E+00 -0.86585E-01 207 0.479E-01 0.224E+01
DAV: 43 0.603330796932E+03 0.34489E+00 -0.75310E-01 180 0.520E-01 0.143E+01
DAV: 44 0.603257642800E+03 -0.73154E-01 -0.11276E+00 189 0.648E-01 0.175E+01
DAV: 45 0.603369453635E+03 0.11181E+00 -0.33454E-01 201 0.551E-01 0.117E+01
DAV: 46 0.603401141332E+03 0.31688E-01 -0.50226E-02 168 0.314E-01 0.107E+01
DAV: 47 0.603431135825E+03 0.29994E-01 -0.48765E-01 180 0.359E-01 0.866E+00
DAV: 48 0.603413464255E+03 -0.17672E-01 -0.69311E-01 201 0.367E-01 0.102E+01
DAV: 49 0.603442598087E+03 0.29134E-01 -0.32484E-02 168 0.226E-01 0.873E+00
DAV: 50 0.603482236743E+03 0.39639E-01 -0.15458E-01 180 0.222E-01 0.499E+00
DAV: 51 0.603484968500E+03 0.27318E-02 -0.57670E-02 198 0.190E-01 0.321E+00
DAV: 52 0.603471135262E+03 -0.13833E-01 -0.26481E-02 171 0.256E-01 0.162E+00
DAV: 53 0.603456305034E+03 -0.14830E-01 -0.81212E-03 150 0.198E-01 0.206E+00
DAV: 54 0.603454521195E+03 -0.17838E-02 -0.37040E-03 171 0.897E-02 0.280E+00
DAV: 55 0.603456588404E+03 0.20672E-02 -0.14930E-02 216 0.106E-01 0.247E+00
DAV: 56 0.603462857601E+03 0.62692E-02 -0.84821E-03 141 0.138E-01 0.777E-01
DAV: 57 0.603451590356E+03 -0.11267E-01 -0.10585E-02 177 0.116E-01 0.161E+00
DAV: 58 0.603455412957E+03 0.38226E-02 -0.21554E-03 150 0.126E-01 0.683E-01
DAV: 59 0.603452985254E+03 -0.24277E-02 -0.37268E-04 162 0.467E-02 0.635E-01
DAV: 60 0.603452162880E+03 -0.82237E-03 -0.30705E-04 150 0.294E-02 0.360E-01
DAV: 61 0.603450211827E+03 -0.19511E-02 -0.36011E-04 153 0.333E-02 0.345E-01
DAV: 62 0.603450019795E+03 -0.19203E-03 -0.53168E-04 150 0.277E-02 0.189E-01
DAV: 63 0.603449332745E+03 -0.68705E-03 -0.14478E-04 132 0.383E-02 0.467E-02
DAV: 64 0.603449199786E+03 -0.13296E-03 -0.21508E-05 93 0.124E-02 0.275E-02
DAV: 65 0.603449100331E+03 -0.99455E-04 -0.37292E-05 66 0.816E-03 0.995E-02
DAV: 66 0.603449076168E+03 -0.24163E-04 -0.15419E-05 66 0.978E-03 0.637E-02
DAV: 67 0.603449009621E+03 -0.66546E-04 -0.99087E-06 66 0.672E-03 0.293E-02
DAV: 68 0.603448961357E+03 -0.48265E-04 -0.86754E-06 66 0.521E-03 0.192E-02
DAV: 69 0.603448942866E+03 -0.18491E-04 -0.40828E-06 66 0.379E-03 0.243E-02
DAV: 70 0.603448931152E+03 -0.11714E-04 -0.30177E-06 66 0.277E-03 0.171E-02
DAV: 71 0.603448916429E+03 -0.14723E-04 -0.22795E-06 66 0.278E-03 0.228E-02
DAV: 72 0.603448913077E+03 -0.33528E-05 -0.68904E-07 66 0.201E-03
7 F= 0.60344891E+03 E0= 0.60378708E+03 d E =0.660580E+03
BRION: g(F)= 0.228E+07 g(S)= 0.000E+00 retain N= 6 mean eig=60.22
eig: 334.324 18.450 1.020 0.162 2.172 5.168
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.613637723030E+03 0.10189E+02 -0.14237E+02 132 0.324E+01 0.541E+01
DAV: 2 0.588061930350E+03 -0.25576E+02 -0.12709E+02 192 0.995E+00 0.536E+01
DAV: 3 0.570834645444E+03 -0.17227E+02 -0.25050E+02 195 0.127E+01 0.562E+01
DAV: 4 0.548432472039E+03 -0.22402E+02 -0.14157E+02 159 0.138E+01 0.471E+01
DAV: 5 0.574529370914E+03 0.26097E+02 -0.54683E+01 195 0.116E+01 0.387E+01
DAV: 6 0.583544021263E+03 0.90147E+01 -0.73540E+01 186 0.709E+00 0.311E+01
DAV: 7 0.589928699747E+03 0.63847E+01 -0.24464E+01 204 0.565E+00 0.315E+01
DAV: 8 0.599051954265E+03 0.91233E+01 -0.15984E+01 183 0.421E+00 0.305E+01
DAV: 9 0.599417124073E+03 0.36517E+00 -0.22623E+01 201 0.317E+00 0.328E+01
DAV: 10 0.603226288455E+03 0.38092E+01 -0.95507E+00 183 0.234E+00 0.219E+01
DAV: 11 0.605604797393E+03 0.23785E+01 -0.20170E+00 165 0.129E+00 0.183E+01
DAV: 12 0.607200254426E+03 0.15955E+01 -0.40900E+00 183 0.146E+00 0.226E+01
DAV: 13 0.608447031485E+03 0.12468E+01 -0.37370E+00 180 0.106E+00 0.190E+01
DAV: 14 0.609033981969E+03 0.58695E+00 -0.31368E+00 192 0.104E+00 0.198E+01
DAV: 15 0.609680013606E+03 0.64603E+00 -0.12238E+00 183 0.574E-01 0.192E+01
DAV: 16 0.610781725284E+03 0.11017E+01 -0.81807E-01 165 0.605E-01 0.183E+01
DAV: 17 0.611336148997E+03 0.55442E+00 -0.82111E-01 192 0.648E-01 0.224E+01
DAV: 18 0.610775906751E+03 -0.56024E+00 -0.60435E+00 192 0.860E-01 0.181E+01
DAV: 19 0.611155940676E+03 0.38003E+00 -0.28196E+00 174 0.919E-01 0.197E+01
DAV: 20 0.611680584923E+03 0.52464E+00 -0.32410E-01 219 0.461E-01 0.181E+01
DAV: 21 0.611608853221E+03 -0.71732E-01 -0.54980E-01 192 0.430E-01 0.181E+01
DAV: 22 0.611402830770E+03 -0.20602E+00 -0.90497E-01 171 0.448E-01 0.184E+01
DAV: 23 0.611860022597E+03 0.45719E+00 -0.71620E-01 192 0.656E-01 0.174E+01
DAV: 24 0.611932455622E+03 0.72433E-01 -0.54314E-01 186 0.103E+00 0.156E+01
DAV: 25 0.612253912312E+03 0.32146E+00 -0.12318E-01 156 0.540E-01 0.142E+01
DAV: 26 0.612542968761E+03 0.28906E+00 -0.15409E-01 198 0.435E-01 0.139E+01
DAV: 27 0.612397420894E+03 -0.14555E+00 -0.24215E-01 201 0.430E-01 0.151E+01
DAV: 28 0.612482035823E+03 0.84615E-01 -0.10093E-02 201 0.201E-01 0.150E+01
DAV: 29 0.612366194096E+03 -0.11584E+00 -0.13380E-02 192 0.188E-01 0.152E+01
DAV: 30 0.612386788841E+03 0.20595E-01 -0.10887E-02 201 0.192E-01 0.150E+01
DAV: 31 0.612361296000E+03 -0.25493E-01 -0.30593E-01 219 0.891E-01 0.141E+01
DAV: 32 0.611494288484E+03 -0.86701E+00 -0.86566E-01 189 0.117E+00 0.201E+01
DAV: 33 0.611684213515E+03 0.18993E+00 -0.14050E-01 132 0.547E-01 0.184E+01
DAV: 34 0.611862435582E+03 0.17822E+00 -0.14707E-01 156 0.254E-01 0.181E+01
DAV: 35 0.611892589651E+03 0.30154E-01 -0.42707E-03 153 0.136E-01 0.177E+01
DAV: 36 0.611899745491E+03 0.71558E-02 -0.94710E-04 192 0.471E-02 0.176E+01
DAV: 37 0.612147172703E+03 0.24743E+00 -0.63177E-01 207 0.331E-01 0.135E+01
DAV: 38 0.611953700783E+03 -0.19347E+00 -0.10900E-01 159 0.327E-01 0.137E+01
DAV: 39 0.612074326599E+03 0.12063E+00 -0.17557E-01 210 0.212E-01 0.125E+01
DAV: 40 0.611989494298E+03 -0.84832E-01 -0.10446E+00 180 0.495E-01 0.170E+01
DAV: 41 0.612261910757E+03 0.27242E+00 -0.59292E-01 186 0.490E-01 0.118E+01
DAV: 42 0.612390333046E+03 0.12842E+00 -0.11202E-01 141 0.451E-01 0.124E+01
DAV: 43 0.612688167047E+03 0.29783E+00 -0.15253E-01 159 0.338E-01 0.116E+01
DAV: 44 0.612623104044E+03 -0.65063E-01 -0.13858E-01 162 0.307E-01 0.149E+01
DAV: 45 0.612812854051E+03 0.18975E+00 -0.32336E-02 150 0.226E-01 0.136E+01
DAV: 46 0.612903759705E+03 0.90906E-01 -0.25468E-02 150 0.136E-01 0.132E+01
DAV: 47 0.612793817442E+03 -0.10994E+00 -0.54309E-03 159 0.146E-01 0.133E+01
DAV: 48 0.612713092651E+03 -0.80725E-01 -0.36206E-03 150 0.101E-01 0.138E+01
DAV: 49 0.612730313391E+03 0.17221E-01 -0.13410E-03 156 0.461E-02 0.142E+01
DAV: 50 0.613205465964E+03 0.47515E+00 -0.10737E-01 180 0.292E-01 0.108E+01
DAV: 51 0.613634377223E+03 0.42891E+00 -0.46470E-02 171 0.429E-01 0.933E+00
DAV: 52 0.613492359139E+03 -0.14202E+00 -0.77548E-02 159 0.288E-01 0.993E+00
DAV: 53 0.613441843855E+03 -0.50515E-01 -0.34734E-03 132 0.167E-01 0.998E+00
DAV: 54 0.613439515301E+03 -0.23286E-02 -0.27030E-04 171 0.483E-02 0.998E+00
DAV: 55 0.613522527164E+03 0.83012E-01 -0.45281E-03 207 0.105E-01 0.989E+00
DAV: 56 0.613648239327E+03 0.12571E+00 -0.36240E-02 192 0.166E-01 0.995E+00
DAV: 57 0.613805373946E+03 0.15713E+00 -0.38251E-02 168 0.241E-01 0.922E+00
DAV: 58 0.613762823510E+03 -0.42550E-01 -0.18288E-02 177 0.179E-01 0.960E+00
DAV: 59 0.613742015299E+03 -0.20808E-01 -0.34516E-03 132 0.970E-02 0.979E+00
DAV: 60 0.613973145272E+03 0.23113E+00 -0.50882E-01 171 0.377E-01 0.399E+00
DAV: 61 0.613941733856E+03 -0.31411E-01 -0.94930E-02 141 0.208E-01 0.721E+00
DAV: 62 0.611541068182E+03 -0.24007E+01 -0.21230E+00 207 0.115E+00 0.253E+01
DAV: 63 0.612262282665E+03 0.72121E+00 -0.14296E-01 168 0.501E-01 0.239E+01
DAV: 64 0.612912480200E+03 0.65020E+00 -0.80381E-03 150 0.282E-01 0.230E+01
DAV: 65 0.613179473987E+03 0.26699E+00 -0.40044E-03 171 0.157E-01 0.227E+01
DAV: 66 0.613191391720E+03 0.11918E-01 -0.70535E-04 150 0.596E-02 0.226E+01
DAV: 67 0.613258168450E+03 0.66777E-01 -0.31315E-02 198 0.141E-01 0.222E+01
DAV: 68 0.613062489180E+03 -0.19568E+00 -0.22422E-02 213 0.161E-01 0.228E+01
DAV: 69 0.613664522623E+03 0.60203E+00 -0.27617E-01 168 0.189E-01 0.187E+01
DAV: 70 0.613862386559E+03 0.19786E+00 -0.32452E-02 159 0.171E-01 0.176E+01
DAV: 71 0.614076944481E+03 0.21456E+00 -0.16664E-01 150 0.148E-01 0.115E+01
DAV: 72 0.614098071467E+03 0.21127E-01 -0.10819E-01 153 0.156E-01 0.612E+00
DAV: 73 0.613927695236E+03 -0.17038E+00 -0.14643E-01 171 0.201E-01 0.129E+01
DAV: 74 0.613972489629E+03 0.44794E-01 -0.76091E-03 162 0.113E-01 0.126E+01
DAV: 75 0.613994761033E+03 0.22271E-01 -0.10877E-02 180 0.936E-02 0.122E+01
DAV: 76 0.614010084821E+03 0.15324E-01 -0.13722E-02 171 0.680E-02 0.103E+01
DAV: 77 0.613884364394E+03 -0.12572E+00 -0.13229E+00 192 0.382E-01 0.940E+00
DAV: 78 0.613962877163E+03 0.78513E-01 -0.58125E-01 132 0.449E-01 0.208E+00
DAV: 79 0.613961094522E+03 -0.17826E-02 -0.23376E-02 159 0.202E-01 0.375E+00
DAV: 80 0.613963720583E+03 0.26261E-02 -0.64993E-03 132 0.112E-01 0.190E+00
DAV: 81 0.613960225685E+03 -0.34949E-02 -0.92689E-03 168 0.825E-02 0.331E+00
DAV: 82 0.613966388069E+03 0.61624E-02 -0.91972E-03 198 0.123E-01 0.163E+00
DAV: 83 0.613958850473E+03 -0.75376E-02 -0.54835E-02 204 0.119E-01 0.476E+00
DAV: 84 0.613980117740E+03 0.21267E-01 -0.48954E-03 132 0.114E-01 0.448E+00
DAV: 85 0.613954795508E+03 -0.25322E-01 -0.24176E-02 162 0.727E-02 0.714E+00
DAV: 86 0.613985718471E+03 0.30923E-01 -0.81906E-03 141 0.581E-02 0.518E+00
DAV: 87 0.613962229349E+03 -0.23489E-01 -0.11876E-02 168 0.505E-02 0.693E+00
DAV: 88 0.613982552595E+03 0.20323E-01 -0.64999E-03 141 0.441E-02 0.556E+00
DAV: 89 0.613988905668E+03 0.63531E-02 -0.19835E-02 198 0.514E-02 0.313E+00
DAV: 90 0.613977479923E+03 -0.11426E-01 -0.75536E-03 168 0.751E-02 0.130E+00
DAV: 91 0.613964682890E+03 -0.12797E-01 -0.14084E-03 141 0.585E-02 0.217E+00
DAV: 92 0.613965213503E+03 0.53061E-03 -0.99109E-04 150 0.432E-02 0.206E+00
DAV: 93 0.613966353074E+03 0.11396E-02 -0.10593E-02 132 0.537E-02 0.596E-01
DAV: 94 0.613958043576E+03 -0.83095E-02 -0.12813E-03 141 0.747E-02 0.523E-01
DAV: 95 0.613958419027E+03 0.37545E-03 -0.66351E-04 150 0.271E-02 0.105E+00
DAV: 96 0.613960343855E+03 0.19248E-02 -0.11178E-04 111 0.222E-02 0.811E-01
DAV: 97 0.613959277869E+03 -0.10660E-02 -0.42535E-04 186 0.213E-02 0.103E+00
DAV: 98 0.613958308720E+03 -0.96915E-03 -0.36853E-04 165 0.217E-02 0.160E+00
DAV: 99 0.613960880366E+03 0.25716E-02 -0.21430E-04 129 0.222E-02 0.130E+00
DAV: 100 0.613960720226E+03 -0.16014E-03 -0.38757E-04 111 0.160E-02 0.786E-01
DAV: 101 0.613958883651E+03 -0.18366E-02 -0.67394E-05 111 0.194E-02 0.670E-01
DAV: 102 0.613958268751E+03 -0.61490E-03 -0.54099E-05 84 0.985E-03 0.510E-01
DAV: 103 0.613957770117E+03 -0.49863E-03 -0.86664E-05 75 0.116E-02 0.349E-01
DAV: 104 0.613957271109E+03 -0.49901E-03 -0.40019E-05 75 0.101E-02 0.253E-01
DAV: 105 0.613956966006E+03 -0.30510E-03 -0.23770E-05 75 0.798E-03 0.154E-01
DAV: 106 0.613956812867E+03 -0.15314E-03 -0.15583E-05 66 0.623E-03 0.807E-02
DAV: 107 0.613956735231E+03 -0.77636E-04 -0.18996E-05 66 0.551E-03 0.143E-02
DAV: 108 0.613956699999E+03 -0.35231E-04 -0.24881E-06 66 0.440E-03 0.296E-02
DAV: 109 0.613956700356E+03 0.35687E-06 -0.93134E-07 66 0.153E-03
8 F= 0.61395670E+03 E0= 0.61429289E+03 d E =0.105078E+02
BRION: g(F)= 0.237E+07 g(S)= 0.000E+00 retain N= 7 mean eig=67.11
eig: 330.795110.809 19.590 1.015 0.160 2.185 5.224
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.501399849388E+03 -0.11256E+03 -0.64563E+00 132 0.608E+00 0.145E+01
DAV: 2 0.497967019846E+03 -0.34328E+01 -0.10884E+01 174 0.536E+00 0.273E+01
DAV: 3 0.495815583988E+03 -0.21514E+01 -0.11557E+01 150 0.310E+00 0.392E+01
DAV: 4 0.497632477357E+03 0.18169E+01 -0.82429E+00 132 0.291E+00 0.242E+01
DAV: 5 0.500937734969E+03 0.33053E+01 -0.51840E+00 177 0.255E+00 0.180E+01
DAV: 6 0.498912694461E+03 -0.20250E+01 -0.10016E+01 168 0.195E+00 0.340E+01
DAV: 7 0.494180099201E+03 -0.47326E+01 -0.95382E+00 180 0.417E+00 0.408E+01
DAV: 8 0.496957402069E+03 0.27773E+01 -0.16998E+01 177 0.284E+00 0.288E+01
DAV: 9 0.499918515542E+03 0.29611E+01 -0.84289E+00 162 0.217E+00 0.187E+01
DAV: 10 0.496737260622E+03 -0.31813E+01 -0.17027E+01 180 0.361E+00 0.353E+01
DAV: 11 0.496402599783E+03 -0.33466E+00 -0.10428E+01 186 0.331E+00 0.265E+01
DAV: 12 0.497047947458E+03 0.64535E+00 -0.81353E+00 186 0.292E+00 0.285E+01
DAV: 13 0.499720592962E+03 0.26726E+01 -0.12289E+01 186 0.256E+00 0.167E+01
DAV: 14 0.500397971750E+03 0.67738E+00 -0.46632E+00 213 0.187E+00 0.191E+01
DAV: 15 0.500801925771E+03 0.40395E+00 -0.31848E+00 186 0.118E+00 0.161E+01
DAV: 16 0.501233197942E+03 0.43127E+00 -0.21773E+00 207 0.727E-01 0.121E+01
DAV: 17 0.501355190562E+03 0.12199E+00 -0.11623E+00 186 0.595E-01 0.884E+00
DAV: 18 0.501279237722E+03 -0.75953E-01 -0.18817E+00 198 0.665E-01 0.941E+00
DAV: 19 0.501096233156E+03 -0.18300E+00 -0.23349E+00 159 0.808E-01 0.161E+01
DAV: 20 0.501461308102E+03 0.36507E+00 -0.82063E-01 210 0.862E-01 0.853E+00
DAV: 21 0.501471157053E+03 0.98490E-02 -0.54696E-01 189 0.694E-01 0.547E+00
DAV: 22 0.501440285378E+03 -0.30872E-01 -0.47904E-01 189 0.416E-01 0.592E+00
DAV: 23 0.501480620979E+03 0.40336E-01 -0.21845E-01 168 0.320E-01 0.489E+00
DAV: 24 0.501478864181E+03 -0.17568E-02 -0.28246E-01 186 0.316E-01 0.413E+00
DAV: 25 0.501329100746E+03 -0.14976E+00 -0.81337E-01 198 0.475E-01 0.107E+01
DAV: 26 0.501399387804E+03 0.70287E-01 -0.12216E-01 168 0.419E-01 0.105E+01
DAV: 27 0.501418368422E+03 0.18981E-01 -0.15056E-01 198 0.291E-01 0.104E+01
DAV: 28 0.501502110492E+03 0.83742E-01 -0.19543E-01 186 0.281E-01 0.633E+00
DAV: 29 0.501518142667E+03 0.16032E-01 -0.18047E-01 204 0.330E-01 0.447E+00
DAV: 30 0.501502410429E+03 -0.15732E-01 -0.34739E-02 162 0.341E-01 0.318E+00
DAV: 31 0.501504028236E+03 0.16178E-02 -0.15546E-02 159 0.198E-01 0.208E+00
DAV: 32 0.501502979079E+03 -0.10492E-02 -0.22385E-02 168 0.167E-01 0.146E+00
DAV: 33 0.501494035623E+03 -0.89435E-02 -0.76070E-03 132 0.147E-01 0.118E+00
DAV: 34 0.501493214302E+03 -0.82132E-03 -0.51526E-03 228 0.746E-02 0.676E-01
DAV: 35 0.501490587053E+03 -0.26272E-02 -0.16725E-03 186 0.682E-02 0.516E-01
DAV: 36 0.501489634409E+03 -0.95264E-03 -0.88698E-04 159 0.476E-02 0.438E-01
DAV: 37 0.501489616923E+03 -0.17486E-04 -0.64076E-04 192 0.270E-02 0.333E-01
DAV: 38 0.501489520013E+03 -0.96911E-04 -0.40172E-04 153 0.250E-02 0.185E-01
DAV: 39 0.501489162510E+03 -0.35750E-03 -0.12104E-04 132 0.358E-02 0.158E-01
DAV: 40 0.501489131042E+03 -0.31468E-04 -0.79397E-05 93 0.151E-02 0.798E-02
DAV: 41 0.501489047284E+03 -0.83758E-04 -0.58493E-05 93 0.139E-02 0.112E-01
DAV: 42 0.501489045409E+03 -0.18745E-05 -0.55351E-05 102 0.144E-02
9 F= 0.50148905E+03 E0= 0.50182563E+03 d E =-.112468E+03
BRION: g(F)= 0.145E+07 g(S)= 0.000E+00 retain N= 2 mean eig= 1.06
eig: 0.000 2.112
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.207643875725E+04 0.15749E+04 -0.11122E+03 132 0.943E+01 0.160E+02
DAV: 2 0.201042024081E+04 -0.66019E+02 -0.57870E+02 186 0.206E+01 0.113E+02
DAV: 3 0.191425397176E+04 -0.96166E+02 -0.93035E+02 192 0.370E+01 0.937E+01
DAV: 4 0.192724873282E+04 0.12995E+02 -0.87901E+02 192 0.313E+01 0.570E+01
DAV: 5 0.200424253131E+04 0.76994E+02 -0.23294E+02 165 0.299E+01 0.484E+01
DAV: 6 0.202675618125E+04 0.22514E+02 -0.12825E+02 174 0.157E+01 0.452E+01
DAV: 7 0.203668585846E+04 0.99297E+01 -0.68110E+01 153 0.107E+01 0.345E+01
DAV: 8 0.205543331678E+04 0.18747E+02 -0.16120E+01 156 0.744E+00 0.291E+01
DAV: 9 0.205729999637E+04 0.18667E+01 -0.35096E+01 183 0.506E+00 0.405E+01
DAV: 10 0.206354647469E+04 0.62465E+01 -0.31908E+01 156 0.514E+00 0.391E+01
DAV: 11 0.206176668011E+04 -0.17798E+01 -0.69590E+01 174 0.418E+00 0.259E+01
DAV: 12 0.206380574239E+04 0.20391E+01 -0.73275E+00 216 0.194E+00 0.248E+01
DAV: 13 0.206460411402E+04 0.79837E+00 -0.13149E+00 210 0.789E-01 0.240E+01
DAV: 14 0.206527884471E+04 0.67473E+00 -0.31176E+00 162 0.869E-01 0.244E+01
DAV: 15 0.206557625341E+04 0.29741E+00 -0.56437E-02 192 0.375E-01 0.243E+01
DAV: 16 0.206571339298E+04 0.13714E+00 -0.67072E-01 183 0.731E-01 0.266E+01
DAV: 17 0.206434746675E+04 -0.13659E+01 -0.13120E+01 186 0.109E+00 0.288E+01
DAV: 18 0.206764235874E+04 0.32949E+01 -0.79273E+00 207 0.253E+00 0.278E+01
DAV: 19 0.207057554005E+04 0.29332E+01 -0.74421E+00 189 0.190E+00 0.301E+01
DAV: 20 0.206872874078E+04 -0.18468E+01 -0.24809E+01 192 0.310E+00 0.252E+01
DAV: 21 0.207057038990E+04 0.18416E+01 -0.24909E+00 159 0.170E+00 0.237E+01
DAV: 22 0.207359243131E+04 0.30220E+01 -0.18305E+00 207 0.198E+00 0.225E+01
DAV: 23 0.207399416945E+04 0.40174E+00 -0.18185E-01 132 0.764E-01 0.221E+01
DAV: 24 0.207450322625E+04 0.50906E+00 -0.41552E-01 219 0.384E-01 0.222E+01
DAV: 25 0.207477014827E+04 0.26692E+00 -0.16879E+00 198 0.459E-01 0.220E+01
DAV: 26 0.207486909985E+04 0.98952E-01 -0.12799E-02 138 0.226E-01 0.214E+01
DAV: 27 0.207470394724E+04 -0.16515E+00 -0.54382E-02 195 0.216E-01 0.216E+01
DAV: 28 0.207471525986E+04 0.11313E-01 -0.15566E-01 183 0.219E-01 0.204E+01
DAV: 29 0.207526291007E+04 0.54765E+00 -0.24712E-01 189 0.321E-01 0.189E+01
DAV: 30 0.207634591552E+04 0.10830E+01 -0.16697E+00 198 0.877E-01 0.235E+01
DAV: 31 0.207660584268E+04 0.25993E+00 -0.53690E-01 207 0.735E-01 0.268E+01
DAV: 32 0.207661073547E+04 0.48928E-02 -0.19051E+00 198 0.605E-01 0.201E+01
DAV: 33 0.207715454358E+04 0.54381E+00 -0.53529E-01 201 0.772E-01 0.230E+01
DAV: 34 0.207723306416E+04 0.78521E-01 -0.16642E+00 174 0.758E-01 0.185E+01
DAV: 35 0.207774817051E+04 0.51511E+00 -0.26050E+00 192 0.936E-01 0.228E+01
DAV: 36 0.207841747242E+04 0.66930E+00 -0.12255E+00 192 0.110E+00 0.175E+01
DAV: 37 0.207853403742E+04 0.11656E+00 -0.47162E-01 177 0.673E-01 0.179E+01
DAV: 38 0.207747657049E+04 -0.10575E+01 -0.23855E+00 183 0.908E-01 0.282E+01
DAV: 39 0.207789137354E+04 0.41480E+00 -0.80616E-01 195 0.803E-01 0.293E+01
DAV: 40 0.207788577284E+04 -0.56007E-02 -0.12830E-02 132 0.406E-01 0.293E+01
DAV: 41 0.207791109440E+04 0.25322E-01 -0.87273E-04 228 0.828E-02 0.293E+01
DAV: 42 0.207802151340E+04 0.11042E+00 -0.18651E-02 186 0.786E-02 0.289E+01
DAV: 43 0.207636044171E+04 -0.16611E+01 -0.10683E+00 192 0.560E-01 0.341E+01
DAV: 44 0.207688166961E+04 0.52123E+00 -0.21939E-01 183 0.390E-01 0.344E+01
DAV: 45 0.207801084138E+04 0.11292E+01 -0.97285E-01 183 0.415E-01 0.316E+01
DAV: 46 0.207799540726E+04 -0.15434E-01 -0.15874E-02 150 0.269E-01 0.313E+01
DAV: 47 0.207583889808E+04 -0.21565E+01 -0.24359E+00 183 0.678E-01 0.388E+01
DAV: 48 0.207613865930E+04 0.29976E+00 -0.22541E-01 150 0.456E-01 0.363E+01
DAV: 49 0.207659990074E+04 0.46124E+00 -0.84159E-01 192 0.358E-01 0.311E+01
DAV: 50 0.207672385261E+04 0.12395E+00 -0.23137E-01 186 0.391E-01 0.287E+01
DAV: 51 0.207664048458E+04 -0.83368E-01 -0.56846E-02 183 0.247E-01 0.275E+01
DAV: 52 0.207700908857E+04 0.36860E+00 -0.11497E+00 225 0.727E-01 0.267E+01
DAV: 53 0.207717728603E+04 0.16820E+00 -0.14696E-01 156 0.542E-01 0.266E+01
DAV: 54 0.207718992929E+04 0.12643E-01 -0.35731E-02 192 0.262E-01 0.267E+01
DAV: 55 0.207716092731E+04 -0.29002E-01 -0.50775E-01 195 0.381E-01 0.268E+01
DAV: 56 0.207747148104E+04 0.31055E+00 -0.11870E-01 177 0.342E-01 0.273E+01
DAV: 57 0.207809160402E+04 0.62012E+00 -0.21606E-01 231 0.362E-01 0.261E+01
DAV: 58 0.207765130768E+04 -0.44030E+00 -0.10773E-01 198 0.271E-01 0.269E+01
DAV: 59 0.207769594029E+04 0.44633E-01 -0.25680E-02 174 0.209E-01 0.267E+01
DAV: 60 0.207796949382E+04 0.27355E+00 -0.11523E-01 204 0.183E-01 0.243E+01
DAV: 61 0.207798922878E+04 0.19735E-01 -0.11652E-03 150 0.980E-02 0.244E+01
DAV: 62 0.207847883352E+04 0.48960E+00 -0.14337E+00 210 0.382E-01 0.142E+01
DAV: 63 0.207866039370E+04 0.18156E+00 -0.12026E-01 201 0.411E-01 0.142E+01
DAV: 64 0.207878881358E+04 0.12842E+00 -0.71969E-02 174 0.268E-01 0.137E+01
DAV: 65 0.207880550243E+04 0.16689E-01 -0.22740E-03 168 0.134E-01 0.136E+01
DAV: 66 0.207880103692E+04 -0.44655E-02 -0.59238E-03 228 0.126E-01 0.138E+01
DAV: 67 0.207879741309E+04 -0.36238E-02 -0.44250E-01 219 0.494E-01 0.145E+01
DAV: 68 0.207902742913E+04 0.23002E+00 -0.15261E-01 177 0.319E-01 0.127E+01
DAV: 69 0.207910075903E+04 0.73330E-01 -0.15307E-01 171 0.303E-01 0.110E+01
DAV: 70 0.207918001401E+04 0.79255E-01 -0.46328E-02 177 0.348E-01 0.111E+01
DAV: 71 0.207916948153E+04 -0.10532E-01 -0.17110E-02 192 0.202E-01 0.109E+01
DAV: 72 0.207922457234E+04 0.55091E-01 -0.39002E-02 186 0.180E-01 0.967E+00
DAV: 73 0.207925563487E+04 0.31063E-01 -0.12068E-02 159 0.114E-01 0.973E+00
DAV: 74 0.207923660682E+04 -0.19028E-01 -0.10406E-03 183 0.618E-02 0.981E+00
DAV: 75 0.207924623878E+04 0.96320E-02 -0.87092E-05 207 0.274E-02 0.979E+00
DAV: 76 0.207924507720E+04 -0.11616E-02 -0.59559E-06 75 0.944E-03 0.979E+00
DAV: 77 0.207819490272E+04 -0.10502E+01 -0.23565E+00 162 0.148E+00 0.279E+01
DAV: 78 0.207919946157E+04 0.10046E+01 -0.21571E+00 168 0.111E+00 0.179E+01
DAV: 79 0.207930450946E+04 0.10505E+00 -0.14471E-01 213 0.703E-01 0.156E+01
DAV: 80 0.207951384645E+04 0.20934E+00 -0.23740E-01 162 0.367E-01 0.103E+01
DAV: 81 0.207959786337E+04 0.84017E-01 -0.19851E-01 183 0.369E-01 0.576E+00
DAV: 82 0.207953478080E+04 -0.63083E-01 -0.12466E-01 195 0.355E-01 0.417E+00
DAV: 83 0.207953759511E+04 0.28143E-02 -0.75631E-02 177 0.285E-01 0.471E+00
DAV: 84 0.207945372325E+04 -0.83872E-01 -0.11212E-01 186 0.250E-01 0.859E+00
DAV: 85 0.207941357020E+04 -0.40153E-01 -0.41171E-02 159 0.206E-01 0.110E+01
DAV: 86 0.207943066380E+04 0.17094E-01 -0.13054E-02 150 0.123E-01 0.118E+01
DAV: 87 0.207916188446E+04 -0.26878E+00 -0.35477E-01 192 0.275E-01 0.189E+01
DAV: 88 0.207940902450E+04 0.24714E+00 -0.90471E-02 150 0.236E-01 0.148E+01
DAV: 89 0.207951160845E+04 0.10258E+00 -0.70594E-02 165 0.152E-01 0.114E+01
DAV: 90 0.207952701344E+04 0.15405E-01 -0.50290E-02 165 0.191E-01 0.938E+00
DAV: 91 0.207949967780E+04 -0.27336E-01 -0.25540E-03 132 0.143E-01 0.956E+00
DAV: 92 0.207943174825E+04 -0.67930E-01 -0.12558E+00 174 0.574E-01 0.105E+01
DAV: 93 0.207963314127E+04 0.20139E+00 -0.39339E-01 168 0.613E-01 0.555E+00
DAV: 94 0.207952512110E+04 -0.10802E+00 -0.78244E-02 132 0.371E-01 0.658E+00
DAV: 95 0.207953451025E+04 0.93891E-02 -0.14794E-02 183 0.172E-01 0.687E+00
DAV: 96 0.207955787892E+04 0.23369E-01 -0.12838E-02 150 0.170E-01 0.545E+00
DAV: 97 0.207955774558E+04 -0.13334E-03 -0.18402E-02 177 0.106E-01 0.338E+00
DAV: 98 0.207954228266E+04 -0.15463E-01 -0.11049E-02 186 0.106E-01 0.448E+00
DAV: 99 0.207954220697E+04 -0.75696E-04 -0.26639E-03 153 0.571E-02 0.444E+00
DAV: 100 0.207953989847E+04 -0.23085E-02 -0.26251E-03 171 0.633E-02 0.509E+00
DAV: 101 0.207953963476E+04 -0.26371E-03 -0.92983E-04 138 0.515E-02 0.530E+00
DAV: 102 0.207953559957E+04 -0.40352E-02 -0.51156E-02 138 0.227E-01 0.370E+00
DAV: 103 0.207954112200E+04 0.55224E-02 -0.15751E-02 150 0.231E-01 0.387E+00
DAV: 104 0.207956155073E+04 0.20429E-01 -0.46376E-02 156 0.155E-01 0.224E+00
DAV: 105 0.207955136876E+04 -0.10182E-01 -0.25793E-03 150 0.116E-01 0.215E+00
DAV: 106 0.207954699362E+04 -0.43751E-02 -0.10848E-03 135 0.677E-02 0.224E+00
DAV: 107 0.207954294321E+04 -0.40504E-02 -0.82129E-03 207 0.845E-02 0.217E+00
DAV: 108 0.207953501758E+04 -0.79256E-02 -0.84934E-03 195 0.108E-01 0.279E+00
DAV: 109 0.207953472773E+04 -0.28986E-03 -0.15418E-03 150 0.876E-02 0.256E+00
DAV: 110 0.207953568723E+04 0.95951E-03 -0.87628E-03 186 0.786E-02 0.154E+00
DAV: 111 0.207952547730E+04 -0.10210E-01 -0.38141E-03 132 0.100E-01 0.113E+00
DAV: 112 0.207951924619E+04 -0.62311E-02 -0.12929E-03 162 0.576E-02 0.942E-01
DAV: 113 0.207951599901E+04 -0.32472E-02 -0.54265E-04 159 0.466E-02 0.814E-01
DAV: 114 0.207951481297E+04 -0.11860E-02 -0.71098E-04 195 0.373E-02 0.405E-01
DAV: 115 0.207951275387E+04 -0.20591E-02 -0.51982E-04 123 0.443E-02 0.178E-01
DAV: 116 0.207951075894E+04 -0.19949E-02 -0.54738E-04 123 0.445E-02 0.475E-01
DAV: 117 0.207951100960E+04 0.25066E-03 -0.14569E-03 141 0.445E-02 0.267E-01
DAV: 118 0.207951028277E+04 -0.72683E-03 -0.17149E-04 123 0.443E-02 0.140E-01
DAV: 119 0.207951017454E+04 -0.10823E-03 -0.23256E-05 66 0.969E-03 0.877E-02
DAV: 120 0.207951005195E+04 -0.12259E-03 -0.22105E-05 75 0.866E-03 0.490E-02
DAV: 121 0.207950992323E+04 -0.12872E-03 -0.11914E-05 75 0.816E-03 0.496E-02
DAV: 122 0.207950985014E+04 -0.73091E-04 -0.28711E-05 75 0.709E-03 0.679E-02
DAV: 123 0.207950972552E+04 -0.12462E-03 -0.26935E-05 102 0.109E-02 0.316E-02
DAV: 124 0.207950966709E+04 -0.58421E-04 -0.72745E-06 66 0.705E-03 0.283E-02
DAV: 125 0.207950964473E+04 -0.22363E-04 -0.29792E-06 66 0.358E-03 0.354E-02
DAV: 126 0.207950962412E+04 -0.20610E-04 -0.24869E-06 66 0.283E-03 0.288E-02
DAV: 127 0.207950961783E+04 -0.62885E-05 -0.16251E-06 66 0.194E-03
10 F= 0.20795096E+04 E0= 0.20798465E+04 d E =0.157802E+04
BRION: g(F)= 0.797E+08 g(S)= 0.000E+00 retain N= 3 mean eig= 1.35
eig: 0.000 3.986 0.059
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.547391042525E+04 0.33944E+04 -0.53405E-01 111 0.725E-01 0.421E+01
DAV: 2 0.547392265885E+04 0.12234E-01 -0.50105E-02 147 0.265E-01 0.254E+01
DAV: 3 0.546886075865E+04 -0.50619E+01 -0.99060E+00 183 0.315E+00 0.275E+01
DAV: 4 0.547248671436E+04 0.36260E+01 -0.64924E+00 195 0.196E+00 0.170E+01
DAV: 5 0.547358192080E+04 0.10952E+01 -0.32547E+00 168 0.141E+00 0.107E+01
DAV: 6 0.547380147100E+04 0.21955E+00 -0.17243E+00 198 0.813E-01 0.850E+00
DAV: 7 0.547382823715E+04 0.26766E-01 -0.10748E+00 168 0.611E-01 0.102E+01
DAV: 8 0.547390463662E+04 0.76399E-01 -0.38299E-01 165 0.491E-01 0.700E+00
DAV: 9 0.547393567843E+04 0.31042E-01 -0.25682E-01 192 0.425E-01 0.465E+00
DAV: 10 0.547388544914E+04 -0.50229E-01 -0.24258E-01 174 0.397E-01 0.679E+00
DAV: 11 0.547388796898E+04 0.25198E-02 -0.32099E-01 186 0.396E-01 0.486E+00
DAV: 12 0.547392167905E+04 0.33710E-01 -0.27714E-01 159 0.303E-01 0.290E+00
DAV: 13 0.547392181251E+04 0.13346E-03 -0.61356E-02 204 0.201E-01 0.284E+00
DAV: 14 0.547392260124E+04 0.78873E-03 -0.48335E-02 177 0.131E-01 0.177E+00
DAV: 15 0.547392439074E+04 0.17895E-02 -0.35635E-02 189 0.138E-01 0.974E-01
DAV: 16 0.547392227295E+04 -0.21178E-02 -0.13195E-02 132 0.916E-02 0.116E+00
DAV: 17 0.547392111527E+04 -0.11577E-02 -0.76543E-03 219 0.771E-02 0.174E+00
DAV: 18 0.547392259986E+04 0.14846E-02 -0.29922E-03 159 0.512E-02 0.174E+00
DAV: 19 0.547392355489E+04 0.95503E-03 -0.25702E-03 204 0.381E-02 0.133E+00
DAV: 20 0.547392344432E+04 -0.11057E-03 -0.26531E-03 186 0.377E-02 0.112E+00
DAV: 21 0.547392335257E+04 -0.91746E-04 -0.10705E-03 186 0.364E-02 0.678E-01
DAV: 22 0.547392277837E+04 -0.57421E-03 -0.92037E-04 159 0.280E-02 0.301E-01
DAV: 23 0.547392233470E+04 -0.44367E-03 -0.65140E-04 168 0.238E-02 0.144E-01
DAV: 24 0.547392221475E+04 -0.11995E-03 -0.24187E-04 102 0.185E-02 0.156E-01
DAV: 25 0.547392219211E+04 -0.22634E-04 -0.21222E-04 93 0.123E-02 0.133E-01
DAV: 26 0.547392221965E+04 0.27536E-04 -0.15573E-04 93 0.103E-02 0.625E-02
DAV: 27 0.547392218839E+04 -0.31264E-04 -0.13861E-04 66 0.687E-03 0.927E-02
DAV: 28 0.547392220768E+04 0.19295E-04 -0.10110E-04 93 0.692E-03 0.754E-02
DAV: 29 0.547392219021E+04 -0.17474E-04 -0.42424E-05 66 0.670E-03 0.826E-02
DAV: 30 0.547392219317E+04 0.29593E-05 -0.35505E-05 66 0.737E-03
11 F= 0.54739222E+04 E0= 0.54742587E+04 d E =0.339441E+04
BRION: g(F)= 0.232E+10 g(S)= 0.000E+00 retain N= 3 mean eig= 0.35
eig: 0.969 0.001 0.071
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.557009143774E+03 -0.49169E+04 -0.35802E+02 141 0.437E+01 0.161E+02
DAV: 2 0.531305873517E+03 -0.25703E+02 -0.17953E+02 174 0.162E+01 0.126E+02
DAV: 3 0.301523296984E+03 -0.22978E+03 -0.10323E+03 177 0.498E+01 0.976E+01
DAV: 4 0.407990082210E+03 0.10647E+03 -0.27785E+02 165 0.306E+01 0.674E+01
DAV: 5 0.481776541154E+03 0.73786E+02 -0.11642E+02 147 0.199E+01 0.572E+01
DAV: 6 0.514547532628E+03 0.32771E+02 -0.76602E+01 201 0.145E+01 0.442E+01
DAV: 7 0.533847576666E+03 0.19300E+02 -0.34668E+01 165 0.801E+00 0.302E+01
DAV: 8 0.536674082349E+03 0.28265E+01 -0.20059E+01 177 0.441E+00 0.364E+01
DAV: 9 0.539332698324E+03 0.26586E+01 -0.53709E+00 201 0.163E+00 0.299E+01
DAV: 10 0.537841545705E+03 -0.14912E+01 -0.24164E+01 165 0.283E+00 0.369E+01
DAV: 11 0.542520475273E+03 0.46789E+01 -0.23443E+01 171 0.413E+00 0.395E+01
DAV: 12 0.544208771688E+03 0.16883E+01 -0.36711E+01 174 0.491E+00 0.418E+01
DAV: 13 0.549722657684E+03 0.55139E+01 -0.94860E+00 204 0.422E+00 0.306E+01
DAV: 14 0.546314857980E+03 -0.34078E+01 -0.35293E+01 234 0.506E+00 0.413E+01
DAV: 15 0.549868231419E+03 0.35534E+01 -0.67405E+00 210 0.263E+00 0.338E+01
DAV: 16 0.549952546864E+03 0.84315E-01 -0.81858E+00 219 0.207E+00 0.356E+01
DAV: 17 0.550312470223E+03 0.35992E+00 -0.62863E+00 177 0.142E+00 0.359E+01
DAV: 18 0.551490685608E+03 0.11782E+01 -0.14451E+00 219 0.749E-01 0.305E+01
DAV: 19 0.549904434054E+03 -0.15863E+01 -0.35324E+00 207 0.133E+00 0.364E+01
DAV: 20 0.552460434056E+03 0.25560E+01 -0.33113E+00 201 0.117E+00 0.298E+01
DAV: 21 0.552550242206E+03 0.89808E-01 -0.18879E+00 210 0.846E-01 0.328E+01
DAV: 22 0.553646767868E+03 0.10965E+01 -0.29884E+00 192 0.106E+00 0.314E+01
DAV: 23 0.554221671360E+03 0.57490E+00 -0.20132E+00 195 0.105E+00 0.335E+01
DAV: 24 0.555219230981E+03 0.99756E+00 -0.34323E+00 180 0.123E+00 0.292E+01
DAV: 25 0.556920659358E+03 0.17014E+01 -0.23780E+00 219 0.109E+00 0.146E+01
DAV: 26 0.557162740853E+03 0.24208E+00 -0.32999E-01 159 0.919E-01 0.100E+01
DAV: 27 0.557132589127E+03 -0.30152E-01 -0.12579E-01 210 0.408E-01 0.105E+01
DAV: 28 0.557140166052E+03 0.75769E-02 -0.23243E-02 183 0.162E-01 0.962E+00
DAV: 29 0.557044971013E+03 -0.95195E-01 -0.18690E-01 207 0.238E-01 0.116E+01
DAV: 30 0.557027654867E+03 -0.17316E-01 -0.41180E-03 147 0.221E-01 0.116E+01
DAV: 31 0.556978050516E+03 -0.49604E-01 -0.26262E-02 225 0.107E-01 0.126E+01
DAV: 32 0.557013846220E+03 0.35796E-01 -0.11281E-01 192 0.198E-01 0.135E+01
DAV: 33 0.556916521658E+03 -0.97325E-01 -0.60763E-01 210 0.500E-01 0.121E+01
DAV: 34 0.557205469217E+03 0.28895E+00 -0.14638E+00 219 0.755E-01 0.970E+00
DAV: 35 0.556837473087E+03 -0.36800E+00 -0.19242E+00 201 0.848E-01 0.131E+01
DAV: 36 0.557050570879E+03 0.21310E+00 -0.16772E-01 189 0.420E-01 0.112E+01
DAV: 37 0.557096294876E+03 0.45724E-01 -0.38040E-02 219 0.198E-01 0.120E+01
DAV: 38 0.556924410301E+03 -0.17188E+00 -0.10985E-01 210 0.327E-01 0.125E+01
DAV: 39 0.557158689959E+03 0.23428E+00 -0.92583E-01 210 0.580E-01 0.965E+00
DAV: 40 0.556995458242E+03 -0.16323E+00 -0.45436E-01 210 0.670E-01 0.131E+01
DAV: 41 0.557119153671E+03 0.12370E+00 -0.18291E-01 180 0.483E-01 0.107E+01
DAV: 42 0.557345680817E+03 0.22653E+00 -0.26999E-01 210 0.506E-01 0.612E+00
DAV: 43 0.557308760326E+03 -0.36920E-01 -0.56457E-02 159 0.303E-01 0.651E+00
DAV: 44 0.557314792837E+03 0.60325E-02 -0.14928E-01 225 0.226E-01 0.824E+00
DAV: 45 0.557355555007E+03 0.40762E-01 -0.28364E-01 228 0.264E-01 0.578E+00
DAV: 46 0.557306216090E+03 -0.49339E-01 -0.43392E-02 198 0.230E-01 0.646E+00
DAV: 47 0.557367059561E+03 0.60843E-01 -0.10557E-01 201 0.239E-01 0.460E+00
DAV: 48 0.557364670076E+03 -0.23895E-02 -0.21503E-02 186 0.183E-01 0.252E+00
DAV: 49 0.557338074761E+03 -0.26595E-01 -0.63286E-02 219 0.211E-01 0.388E+00
DAV: 50 0.557341937192E+03 0.38624E-02 -0.79627E-03 159 0.158E-01 0.417E+00
DAV: 51 0.557347921410E+03 0.59842E-02 -0.42791E-03 228 0.811E-02 0.377E+00
DAV: 52 0.557362149912E+03 0.14229E-01 -0.98006E-02 219 0.157E-01 0.120E+00
DAV: 53 0.557341848522E+03 -0.20301E-01 -0.25011E-03 132 0.167E-01 0.123E+00
DAV: 54 0.557339270115E+03 -0.25784E-02 -0.36309E-03 162 0.811E-02 0.188E+00
DAV: 55 0.557340051859E+03 0.78174E-03 -0.11094E-03 147 0.824E-02 0.139E+00
DAV: 56 0.557340678191E+03 0.62633E-03 -0.87029E-04 219 0.480E-02 0.602E-01
DAV: 57 0.557339249873E+03 -0.14283E-02 -0.86847E-04 183 0.486E-02 0.483E-01
DAV: 58 0.557339097347E+03 -0.15253E-03 -0.66551E-04 141 0.348E-02 0.268E-01
DAV: 59 0.557338081778E+03 -0.10156E-02 -0.20824E-04 150 0.392E-02 0.205E-01
DAV: 60 0.557337570152E+03 -0.51163E-03 -0.29892E-04 156 0.195E-02 0.231E-01
DAV: 61 0.557337412505E+03 -0.15765E-03 -0.10262E-04 123 0.262E-02 0.129E-01
DAV: 62 0.557337155999E+03 -0.25651E-03 -0.73033E-05 84 0.144E-02 0.277E-01
DAV: 63 0.557337113504E+03 -0.42495E-04 -0.49436E-05 105 0.125E-02 0.114E-01
DAV: 64 0.557337023498E+03 -0.90006E-04 -0.20203E-05 75 0.113E-02 0.764E-02
DAV: 65 0.557336940872E+03 -0.82626E-04 -0.15156E-05 75 0.729E-03 0.767E-02
DAV: 66 0.557336868882E+03 -0.71990E-04 -0.11127E-05 66 0.653E-03 0.477E-02
DAV: 67 0.557336819855E+03 -0.49026E-04 -0.15556E-05 66 0.517E-03 0.865E-02
DAV: 68 0.557336802829E+03 -0.17026E-04 -0.80276E-06 66 0.660E-03 0.723E-02
DAV: 69 0.557336781252E+03 -0.21577E-04 -0.53230E-06 66 0.380E-03 0.378E-02
DAV: 70 0.557336758696E+03 -0.22557E-04 -0.28183E-06 66 0.418E-03 0.158E-02
DAV: 71 0.557336744001E+03 -0.14695E-04 -0.31064E-06 66 0.360E-03 0.190E-02
DAV: 72 0.557336742190E+03 -0.18103E-05 -0.10214E-06 66 0.342E-03
12 F= 0.55733674E+03 E0= 0.55767253E+03 d E =-.491659E+04
BRION: g(F)= 0.185E+07 g(S)= 0.000E+00 retain N= 2 mean eig=43.49
eig: 0.000 86.973
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.745527657567E+02 -0.63189E+03 -0.49993E+03 159 0.115E+02 0.299E+02
DAV: 2 -0.104965476338E+03 -0.30413E+02 -0.49884E+02 237 0.245E+01 0.184E+02
DAV: 3 -0.607901696218E+03 -0.50294E+03 -0.35524E+03 201 0.907E+01 0.108E+02
DAV: 4 -0.304923163582E+03 0.30298E+03 -0.54243E+02 189 0.519E+01 0.717E+01
DAV: 5 -0.204489037239E+03 0.10043E+03 -0.15938E+02 162 0.251E+01 0.588E+01
DAV: 6 -0.145353216036E+03 0.59136E+02 -0.80790E+01 165 0.172E+01 0.469E+01
DAV: 7 -0.116900601300E+03 0.28453E+02 -0.22902E+01 153 0.811E+00 0.478E+01
DAV: 8 -0.104396182043E+03 0.12504E+02 -0.63257E+01 162 0.713E+00 0.378E+01
DAV: 9 -0.915215178474E+02 0.12875E+02 -0.11597E+01 210 0.518E+00 0.303E+01
DAV: 10 -0.922827448042E+02 -0.76123E+00 -0.26789E-01 144 0.138E+00 0.308E+01
DAV: 11 -0.916128451419E+02 0.66990E+00 -0.80911E-01 201 0.576E-01 0.315E+01
DAV: 12 -0.912344266986E+02 0.37842E+00 -0.30082E-02 147 0.272E-01 0.311E+01
DAV: 13 -0.948006496197E+02 -0.35662E+01 -0.22665E+01 156 0.241E+00 0.335E+01
DAV: 14 -0.912658089550E+02 0.35348E+01 -0.24345E+00 156 0.204E+00 0.329E+01
DAV: 15 -0.886184331358E+02 0.26474E+01 -0.33049E+00 210 0.137E+00 0.313E+01
DAV: 16 -0.856291654552E+02 0.29893E+01 -0.21483E+01 201 0.335E+00 0.398E+01
DAV: 17 -0.808243345418E+02 0.48048E+01 -0.10464E+01 183 0.353E+00 0.424E+01
DAV: 18 -0.741245554041E+02 0.66998E+01 -0.50096E+00 183 0.306E+00 0.306E+01
DAV: 19 -0.716531785658E+02 0.24714E+01 -0.61465E+00 159 0.171E+00 0.284E+01
DAV: 20 -0.685130170302E+02 0.31402E+01 -0.76425E+00 165 0.224E+00 0.285E+01
DAV: 21 -0.692614673681E+02 -0.74845E+00 -0.92501E+00 201 0.192E+00 0.397E+01
DAV: 22 -0.681445177765E+02 0.11169E+01 -0.14325E+01 147 0.178E+00 0.316E+01
DAV: 23 -0.682887496104E+02 -0.14423E+00 -0.59370E-02 156 0.738E-01 0.317E+01
DAV: 24 -0.683649846244E+02 -0.76235E-01 -0.14964E+00 174 0.641E-01 0.327E+01
DAV: 25 -0.674857216989E+02 0.87926E+00 -0.40135E-01 216 0.511E-01 0.317E+01
DAV: 26 -0.672760449748E+02 0.20968E+00 -0.22340E+00 228 0.634E-01 0.324E+01
DAV: 27 -0.656596432795E+02 0.16164E+01 -0.18869E+00 192 0.112E+00 0.283E+01
DAV: 28 -0.647308544226E+02 0.92879E+00 -0.26309E+00 210 0.117E+00 0.261E+01
DAV: 29 -0.636631368007E+02 0.10677E+01 -0.20205E+00 219 0.129E+00 0.263E+01
DAV: 30 -0.635943114193E+02 0.68825E-01 -0.21948E+00 201 0.102E+00 0.241E+01
DAV: 31 -0.630568985633E+02 0.53741E+00 -0.13073E+00 183 0.989E-01 0.206E+01
DAV: 32 -0.645866202862E+02 -0.15297E+01 -0.94165E+00 210 0.212E+00 0.306E+01
DAV: 33 -0.639474760283E+02 0.63914E+00 -0.50182E+00 210 0.132E+00 0.254E+01
DAV: 34 -0.674038692680E+02 -0.34564E+01 -0.63135E+00 201 0.413E+00 0.380E+01
DAV: 35 -0.649362646074E+02 0.24676E+01 -0.11838E+01 204 0.365E+00 0.315E+01
DAV: 36 -0.639157667025E+02 0.10205E+01 -0.22353E+00 195 0.167E+00 0.309E+01
DAV: 37 -0.625142136682E+02 0.14016E+01 -0.14262E+00 210 0.118E+00 0.277E+01
DAV: 38 -0.625259543788E+02 -0.11741E-01 -0.22361E+00 201 0.131E+00 0.302E+01
DAV: 39 -0.619518411594E+02 0.57411E+00 -0.82502E-01 174 0.939E-01 0.203E+01
DAV: 40 -0.628232777836E+02 -0.87144E+00 -0.16155E+00 210 0.808E-01 0.291E+01
DAV: 41 -0.623795027719E+02 0.44378E+00 -0.70067E-02 192 0.380E-01 0.289E+01
DAV: 42 -0.624198449490E+02 -0.40342E-01 -0.89636E-02 210 0.207E-01 0.291E+01
DAV: 43 -0.619227568171E+02 0.49709E+00 -0.29128E-01 219 0.271E-01 0.271E+01
DAV: 44 -0.632423738355E+02 -0.13196E+01 -0.25121E+00 192 0.731E-01 0.379E+01
DAV: 45 -0.622546307632E+02 0.98774E+00 -0.65323E-01 210 0.747E-01 0.327E+01
DAV: 46 -0.630189467052E+02 -0.76432E+00 -0.21543E+00 201 0.737E-01 0.348E+01
DAV: 47 -0.657823740431E+02 -0.27634E+01 -0.99372E-01 201 0.978E-01 0.382E+01
DAV: 48 -0.648678029887E+02 0.91457E+00 -0.10274E-01 204 0.502E-01 0.369E+01
DAV: 49 -0.637371456684E+02 0.11307E+01 -0.78142E-01 213 0.533E-01 0.343E+01
DAV: 50 -0.635515998871E+02 0.18555E+00 -0.69821E-02 171 0.336E-01 0.339E+01
DAV: 51 -0.615452069223E+02 0.20064E+01 -0.74294E-01 216 0.767E-01 0.302E+01
DAV: 52 -0.598328933157E+02 0.17123E+01 -0.37511E+00 201 0.159E+00 0.115E+01
DAV: 53 -0.604248710640E+02 -0.59198E+00 -0.15636E+00 180 0.105E+00 0.140E+01
DAV: 54 -0.602342838352E+02 0.19059E+00 -0.23082E-01 228 0.618E-01 0.120E+01
DAV: 55 -0.601774536195E+02 0.56830E-01 -0.14721E-01 210 0.334E-01 0.113E+01
DAV: 56 -0.600481183127E+02 0.12934E+00 -0.10408E+00 174 0.556E-01 0.139E+01
DAV: 57 -0.603026431622E+02 -0.25452E+00 -0.16619E+00 219 0.838E-01 0.148E+01
DAV: 58 -0.599482498212E+02 0.35439E+00 -0.12870E+00 183 0.709E-01 0.111E+01
DAV: 59 -0.599532206470E+02 -0.49708E-02 -0.11600E-01 225 0.388E-01 0.101E+01
DAV: 60 -0.599856785074E+02 -0.32458E-01 -0.20042E-01 201 0.327E-01 0.974E+00
DAV: 61 -0.599041096931E+02 0.81569E-01 -0.24648E-01 192 0.322E-01 0.113E+01
DAV: 62 -0.598740432795E+02 0.30066E-01 -0.14793E+00 219 0.530E-01 0.970E+00
DAV: 63 -0.598807066271E+02 -0.66633E-02 -0.13170E-01 156 0.395E-01 0.105E+01
DAV: 64 -0.598793312636E+02 0.13754E-02 -0.45541E-02 174 0.250E-01 0.125E+01
DAV: 65 -0.598460471389E+02 0.33284E-01 -0.56486E-02 201 0.217E-01 0.123E+01
DAV: 66 -0.597744989245E+02 0.71548E-01 -0.36492E-02 210 0.179E-01 0.109E+01
DAV: 67 -0.598195790361E+02 -0.45080E-01 -0.28555E-01 207 0.258E-01 0.129E+01
DAV: 68 -0.597209133355E+02 0.98666E-01 -0.41113E-02 192 0.232E-01 0.969E+00
DAV: 69 -0.597385152503E+02 -0.17602E-01 -0.33383E-02 141 0.173E-01 0.892E+00
DAV: 70 -0.596677197574E+02 0.70795E-01 -0.74530E-02 192 0.199E-01 0.598E+00
DAV: 71 -0.596668376526E+02 0.88210E-03 -0.96921E-02 237 0.251E-01 0.335E+00
DAV: 72 -0.597195827770E+02 -0.52745E-01 -0.15066E-01 201 0.197E-01 0.606E+00
DAV: 73 -0.596756943587E+02 0.43888E-01 -0.92016E-02 228 0.207E-01 0.393E+00
DAV: 74 -0.596893574675E+02 -0.13663E-01 -0.72672E-03 162 0.147E-01 0.414E+00
DAV: 75 -0.596964802224E+02 -0.71228E-02 -0.13652E-02 174 0.878E-02 0.472E+00
DAV: 76 -0.596914106980E+02 0.50695E-02 -0.38979E-03 174 0.976E-02 0.496E+00
DAV: 77 -0.596861754020E+02 0.52353E-02 -0.43915E-02 192 0.135E-01 0.481E+00
DAV: 78 -0.596921594545E+02 -0.59841E-02 -0.52656E-03 189 0.108E-01 0.501E+00
DAV: 79 -0.596893699395E+02 0.27895E-02 -0.14466E-03 228 0.633E-02 0.456E+00
DAV: 80 -0.596878860699E+02 0.14839E-02 -0.41827E-03 228 0.643E-02 0.352E+00
DAV: 81 -0.596911370923E+02 -0.32510E-02 -0.16084E-03 210 0.651E-02 0.270E+00
DAV: 82 -0.597019206938E+02 -0.10784E-01 -0.75067E-03 165 0.882E-02 0.287E+00
DAV: 83 -0.596974242404E+02 0.44965E-02 -0.35351E-03 168 0.973E-02 0.240E+00
DAV: 84 -0.596965779933E+02 0.84625E-03 -0.13359E-03 219 0.576E-02 0.164E+00
DAV: 85 -0.597007150825E+02 -0.41371E-02 -0.66087E-04 201 0.559E-02 0.143E+00
DAV: 86 -0.597018452062E+02 -0.11301E-02 -0.24569E-04 207 0.408E-02 0.137E+00
DAV: 87 -0.597042084092E+02 -0.23632E-02 -0.57928E-03 219 0.790E-02 0.186E+00
DAV: 88 -0.597027961276E+02 0.14123E-02 -0.41803E-03 228 0.107E-01 0.129E+00
DAV: 89 -0.597027481868E+02 0.47941E-04 -0.89701E-04 219 0.546E-02 0.957E-01
DAV: 90 -0.597036673147E+02 -0.91913E-03 -0.62313E-04 171 0.380E-02 0.870E-01
DAV: 91 -0.597040775172E+02 -0.41020E-03 -0.48655E-04 192 0.328E-02 0.840E-01
DAV: 92 -0.597039851271E+02 0.92390E-04 -0.22689E-03 228 0.558E-02 0.533E-01
DAV: 93 -0.597051744406E+02 -0.11893E-02 -0.50357E-04 201 0.585E-02 0.327E-01
DAV: 94 -0.597055660719E+02 -0.39163E-03 -0.85116E-05 156 0.263E-02 0.176E-01
DAV: 95 -0.597058274240E+02 -0.26135E-03 -0.29495E-05 90 0.136E-02 0.957E-02
DAV: 96 -0.597059506224E+02 -0.12320E-03 -0.14387E-05 66 0.105E-02 0.766E-02
DAV: 97 -0.597059928659E+02 -0.42243E-04 -0.10417E-05 66 0.677E-03 0.531E-02
DAV: 98 -0.597060144758E+02 -0.21610E-04 -0.43839E-06 66 0.534E-03 0.548E-02
DAV: 99 -0.597060184298E+02 -0.39540E-05 -0.21737E-06 66 0.368E-03
13 F= -.59706018E+02 E0= -.59382452E+02 d E =-.617043E+03
BRION: g(F)= 0.952E+01 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00
eig: 0.004
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.639462152351E+02 -0.42402E+01 -0.64539E+02 132 0.847E+01 0.182E+01
DAV: 2 -0.109371718641E+03 -0.45426E+02 -0.20099E+02 168 0.200E+01 0.418E+01
DAV: 3 -0.821030857757E+02 0.27269E+02 -0.51510E+01 165 0.106E+01 0.384E+01
DAV: 4 -0.740854856813E+02 0.80176E+01 -0.22289E+01 189 0.570E+00 0.371E+01
DAV: 5 -0.709389009265E+02 0.31466E+01 -0.13708E+01 183 0.355E+00 0.252E+01
DAV: 6 -0.661345093838E+02 0.48044E+01 -0.97891E+00 174 0.352E+00 0.211E+01
DAV: 7 -0.650151075794E+02 0.11194E+01 -0.88151E-01 210 0.139E+00 0.183E+01
DAV: 8 -0.658329191782E+02 -0.81781E+00 -0.35469E+00 204 0.185E+00 0.263E+01
DAV: 9 -0.648144145490E+02 0.10185E+01 -0.47041E+00 171 0.215E+00 0.156E+01
DAV: 10 -0.643198579412E+02 0.49456E+00 -0.25218E+00 198 0.131E+00 0.156E+01
DAV: 11 -0.641493141588E+02 0.17054E+00 -0.25291E+00 180 0.961E-01 0.142E+01
DAV: 12 -0.636702226286E+02 0.47909E+00 -0.15136E+00 201 0.864E-01 0.117E+01
DAV: 13 -0.635296489180E+02 0.14057E+00 -0.15242E+00 174 0.885E-01 0.126E+01
DAV: 14 -0.634705760423E+02 0.59073E-01 -0.16926E+00 198 0.103E+00 0.117E+01
DAV: 15 -0.635505861230E+02 -0.80010E-01 -0.33567E+00 198 0.105E+00 0.166E+01
DAV: 16 -0.635830054226E+02 -0.32419E-01 -0.38683E+00 219 0.124E+00 0.160E+01
DAV: 17 -0.631902348356E+02 0.39277E+00 -0.19745E+00 219 0.117E+00 0.940E+00
DAV: 18 -0.631201996673E+02 0.70035E-01 -0.11199E+00 192 0.668E-01 0.703E+00
DAV: 19 -0.630932982580E+02 0.26901E-01 -0.11963E+00 183 0.609E-01 0.626E+00
DAV: 20 -0.632168044612E+02 -0.12351E+00 -0.83826E-01 216 0.547E-01 0.821E+00
DAV: 21 -0.632764618260E+02 -0.59657E-01 -0.10236E+00 219 0.790E-01 0.125E+01
DAV: 22 -0.633036873464E+02 -0.27226E-01 -0.10025E+00 207 0.630E-01 0.123E+01
DAV: 23 -0.631207229085E+02 0.18296E+00 -0.63453E-01 207 0.496E-01 0.102E+01
DAV: 24 -0.630798263352E+02 0.40897E-01 -0.29022E-01 210 0.406E-01 0.720E+00
DAV: 25 -0.630691572627E+02 0.10669E-01 -0.32094E-01 198 0.295E-01 0.555E+00
DAV: 26 -0.631190690672E+02 -0.49912E-01 -0.39389E-01 210 0.337E-01 0.697E+00
DAV: 27 -0.630966520557E+02 0.22417E-01 -0.14431E-01 213 0.236E-01 0.625E+00
DAV: 28 -0.630831170913E+02 0.13535E-01 -0.14044E-02 183 0.156E-01 0.550E+00
DAV: 29 -0.630691715165E+02 0.13946E-01 -0.12644E-02 189 0.978E-02 0.439E+00
DAV: 30 -0.630637948857E+02 0.53766E-02 -0.11073E-01 201 0.159E-01 0.286E+00
DAV: 31 -0.630601785212E+02 0.36164E-02 -0.62056E-02 192 0.169E-01 0.153E+00
DAV: 32 -0.630739041598E+02 -0.13726E-01 -0.19409E-02 198 0.142E-01 0.137E+00
DAV: 33 -0.630766251240E+02 -0.27210E-02 -0.57300E-03 147 0.127E-01 0.125E+00
DAV: 34 -0.630706668772E+02 0.59582E-02 -0.16645E-02 192 0.995E-02 0.817E-01
DAV: 35 -0.630735845962E+02 -0.29177E-02 -0.51076E-03 174 0.946E-02 0.755E-01
DAV: 36 -0.630734742172E+02 0.11038E-03 -0.11733E-03 183 0.785E-02 0.433E-01
DAV: 37 -0.630740722684E+02 -0.59805E-03 -0.66336E-04 183 0.375E-02 0.178E-01
DAV: 38 -0.630745605233E+02 -0.48825E-03 -0.20756E-04 183 0.260E-02 0.159E-01
DAV: 39 -0.630747900346E+02 -0.22951E-03 -0.81407E-05 138 0.202E-02 0.170E-01
DAV: 40 -0.630750659445E+02 -0.27591E-03 -0.93260E-05 147 0.170E-02 0.797E-02
DAV: 41 -0.630752840558E+02 -0.21811E-03 -0.76376E-05 111 0.153E-02 0.677E-02
DAV: 42 -0.630754802842E+02 -0.19623E-03 -0.26865E-05 138 0.123E-02 0.617E-02
DAV: 43 -0.630756164829E+02 -0.13620E-03 -0.51367E-05 129 0.841E-03 0.592E-02
DAV: 44 -0.630757149405E+02 -0.98458E-04 -0.11891E-05 111 0.869E-03 0.469E-02
DAV: 45 -0.630757573770E+02 -0.42437E-04 -0.96140E-06 75 0.494E-03 0.528E-02
DAV: 46 -0.630757884309E+02 -0.31054E-04 -0.78497E-06 84 0.465E-03 0.141E-02
DAV: 47 -0.630758116278E+02 -0.23197E-04 -0.22525E-06 75 0.362E-03 0.215E-02
DAV: 48 -0.630758224546E+02 -0.10827E-04 -0.15514E-06 75 0.229E-03 0.142E-02
DAV: 49 -0.630758296199E+02 -0.71652E-05 -0.10886E-06 75 0.186E-03
14 F= -.63075830E+02 E0= -.62744400E+02 d E =-.336981E+01
BRION: g(F)= 0.104E+02 g(S)= 0.000E+00 retain N= 2 mean eig= 0.22
eig: 0.003 0.444
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.683236327982E+02 -0.52478E+01 -0.22201E+02 141 0.483E+01 0.159E+01
DAV: 2 -0.118431241941E+03 -0.50108E+02 -0.16011E+02 171 0.160E+01 0.478E+01
DAV: 3 -0.900374406958E+02 0.28394E+02 -0.37284E+01 165 0.107E+01 0.415E+01
DAV: 4 -0.801508891401E+02 0.98866E+01 -0.39794E+01 183 0.533E+00 0.284E+01
DAV: 5 -0.725687934365E+02 0.75821E+01 -0.11171E+01 165 0.421E+00 0.230E+01
DAV: 6 -0.712691145467E+02 0.12997E+01 -0.53620E+00 165 0.249E+00 0.185E+01
DAV: 7 -0.708977675390E+02 0.37135E+00 -0.91879E+00 156 0.185E+00 0.166E+01
DAV: 8 -0.705800187618E+02 0.31775E+00 -0.50658E+00 147 0.155E+00 0.213E+01
DAV: 9 -0.697385905155E+02 0.84143E+00 -0.57704E+00 174 0.144E+00 0.136E+01
DAV: 10 -0.695689788693E+02 0.16961E+00 -0.15410E+00 183 0.103E+00 0.133E+01
DAV: 11 -0.695178899995E+02 0.51089E-01 -0.21011E+00 183 0.103E+00 0.160E+01
DAV: 12 -0.691722751707E+02 0.34561E+00 -0.13336E+00 174 0.883E-01 0.114E+01
DAV: 13 -0.690869348803E+02 0.85340E-01 -0.16520E+00 183 0.919E-01 0.123E+01
DAV: 14 -0.687838911804E+02 0.30304E+00 -0.72091E-01 174 0.486E-01 0.789E+00
DAV: 15 -0.687164477642E+02 0.67443E-01 -0.11767E+00 174 0.465E-01 0.103E+01
DAV: 16 -0.682919675102E+02 0.42448E+00 -0.85780E-01 147 0.596E-01 0.102E+01
DAV: 17 -0.680543742487E+02 0.23759E+00 -0.41007E-01 213 0.495E-01 0.838E+00
DAV: 18 -0.677666054437E+02 0.28777E+00 -0.46271E-01 186 0.516E-01 0.907E+00
DAV: 19 -0.676174588664E+02 0.14915E+00 -0.45709E-01 231 0.412E-01 0.676E+00
DAV: 20 -0.680783505730E+02 -0.46089E+00 -0.20472E+00 156 0.461E-01 0.148E+01
DAV: 21 -0.676831202185E+02 0.39523E+00 -0.17187E+00 168 0.909E-01 0.889E+00
DAV: 22 -0.677146499090E+02 -0.31530E-01 -0.84190E-01 192 0.494E-01 0.712E+00
DAV: 23 -0.677570984561E+02 -0.42449E-01 -0.38526E-01 186 0.425E-01 0.609E+00
DAV: 24 -0.676774023597E+02 0.79696E-01 -0.46943E-01 171 0.369E-01 0.618E+00
DAV: 25 -0.676923243277E+02 -0.14922E-01 -0.16650E-01 231 0.300E-01 0.634E+00
DAV: 26 -0.676525348033E+02 0.39790E-01 -0.18808E-01 207 0.236E-01 0.408E+00
DAV: 27 -0.676317993269E+02 0.20735E-01 -0.12584E-01 192 0.250E-01 0.313E+00
DAV: 28 -0.676188132869E+02 0.12986E-01 -0.13905E-01 159 0.200E-01 0.215E+00
DAV: 29 -0.676987698286E+02 -0.79957E-01 -0.33237E-01 171 0.177E-01 0.662E+00
DAV: 30 -0.676915116743E+02 0.72582E-02 -0.11991E-02 174 0.198E-01 0.715E+00
DAV: 31 -0.676231602210E+02 0.68351E-01 -0.98039E-02 189 0.126E-01 0.446E+00
DAV: 32 -0.676048439248E+02 0.18316E-01 -0.10058E-01 192 0.133E-01 0.155E+00
DAV: 33 -0.676227360855E+02 -0.17892E-01 -0.35157E-02 198 0.144E-01 0.121E+00
DAV: 34 -0.676277169068E+02 -0.49808E-02 -0.82273E-03 183 0.127E-01 0.583E-01
DAV: 35 -0.676296188270E+02 -0.19019E-02 -0.34757E-03 225 0.639E-02 0.897E-01
DAV: 36 -0.676283203940E+02 0.12984E-02 -0.58539E-03 174 0.520E-02 0.355E-01
DAV: 37 -0.676297785481E+02 -0.14582E-02 -0.20952E-03 165 0.473E-02 0.471E-01
DAV: 38 -0.676300226665E+02 -0.24412E-03 -0.52850E-04 165 0.297E-02 0.565E-01
DAV: 39 -0.676294208551E+02 0.60181E-03 -0.63543E-04 138 0.262E-02 0.270E-01
DAV: 40 -0.676299577333E+02 -0.53688E-03 -0.16195E-03 138 0.218E-02 0.235E-01
DAV: 41 -0.676302806755E+02 -0.32294E-03 -0.18133E-04 147 0.262E-02 0.289E-01
DAV: 42 -0.676304390536E+02 -0.15838E-03 -0.81480E-05 120 0.142E-02 0.395E-01
DAV: 43 -0.676301093660E+02 0.32969E-03 -0.15446E-04 102 0.943E-03 0.238E-01
DAV: 44 -0.676301940859E+02 -0.84720E-04 -0.18437E-04 120 0.810E-03 0.807E-02
DAV: 45 -0.676303870630E+02 -0.19298E-03 -0.14218E-05 111 0.100E-02 0.516E-02
DAV: 46 -0.676304417265E+02 -0.54664E-04 -0.39883E-06 75 0.536E-03 0.342E-02
DAV: 47 -0.676304724481E+02 -0.30722E-04 -0.12298E-05 84 0.376E-03 0.124E-02
DAV: 48 -0.676304927381E+02 -0.20290E-04 -0.22315E-06 75 0.357E-03 0.183E-02
DAV: 49 -0.676304964219E+02 -0.36837E-05 -0.13079E-06 75 0.230E-03
15 F= -.67630496E+02 E0= -.67286973E+02 d E =-.455467E+01
BRION: g(F)= 0.859E+01 g(S)= 0.000E+00 retain N= 3 mean eig= 0.26
eig: 0.003 0.295 0.473
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.671352095928E+02 0.49528E+00 -0.35118E+00 132 0.594E+00 0.301E+00
DAV: 2 -0.708574462347E+02 -0.37222E+01 -0.10275E+01 210 0.366E+00 0.221E+01
DAV: 3 -0.687963765560E+02 0.20611E+01 -0.63413E+00 165 0.222E+00 0.244E+01
DAV: 4 -0.683337517148E+02 0.46262E+00 -0.78483E+00 156 0.157E+00 0.170E+01
DAV: 5 -0.673517171315E+02 0.98203E+00 -0.10261E+00 162 0.133E+00 0.123E+01
DAV: 6 -0.672108771529E+02 0.14084E+00 -0.77404E-01 207 0.929E-01 0.830E+00
DAV: 7 -0.673218691763E+02 -0.11099E+00 -0.13089E+00 204 0.691E-01 0.116E+01
DAV: 8 -0.671996067094E+02 0.12226E+00 -0.17440E+00 201 0.660E-01 0.842E+00
DAV: 9 -0.670842360552E+02 0.11537E+00 -0.70249E-01 216 0.567E-01 0.248E+00
DAV: 10 -0.671546094197E+02 -0.70373E-01 -0.22546E-01 192 0.336E-01 0.479E+00
DAV: 11 -0.671197318171E+02 0.34878E-01 -0.44283E-01 186 0.293E-01 0.283E+00
DAV: 12 -0.671196493858E+02 0.82431E-04 -0.14272E-01 219 0.255E-01 0.190E+00
DAV: 13 -0.671205650573E+02 -0.91567E-03 -0.41358E-02 189 0.207E-01 0.182E+00
DAV: 14 -0.671170066392E+02 0.35584E-02 -0.41253E-02 198 0.179E-01 0.156E+00
DAV: 15 -0.671272567852E+02 -0.10250E-01 -0.40419E-02 201 0.191E-01 0.212E+00
DAV: 16 -0.671191393134E+02 0.81175E-02 -0.65211E-02 162 0.187E-01 0.144E+00
DAV: 17 -0.671195812989E+02 -0.44199E-03 -0.43798E-02 183 0.162E-01 0.947E-01
DAV: 18 -0.671206356717E+02 -0.10544E-02 -0.18173E-02 201 0.115E-01 0.803E-01
DAV: 19 -0.671187776227E+02 0.18580E-02 -0.11518E-02 168 0.784E-02 0.432E-01
DAV: 20 -0.671196420446E+02 -0.86442E-03 -0.61290E-03 159 0.515E-02 0.495E-01
DAV: 21 -0.671192913382E+02 0.35071E-03 -0.37487E-03 183 0.546E-02 0.388E-01
DAV: 22 -0.671196138593E+02 -0.32252E-03 -0.10864E-03 180 0.413E-02 0.425E-01
DAV: 23 -0.671194148788E+02 0.19898E-03 -0.12813E-03 138 0.276E-02 0.260E-01
DAV: 24 -0.671194636867E+02 -0.48808E-04 -0.72053E-04 162 0.283E-02 0.178E-01
DAV: 25 -0.671195737051E+02 -0.11002E-03 -0.32423E-04 123 0.210E-02 0.160E-01
DAV: 26 -0.671195443793E+02 0.29326E-04 -0.22581E-04 147 0.173E-02 0.110E-01
DAV: 27 -0.671195610501E+02 -0.16671E-04 -0.17800E-04 66 0.117E-02 0.829E-02
DAV: 28 -0.671195720337E+02 -0.10984E-04 -0.49815E-05 66 0.912E-03 0.366E-02
DAV: 29 -0.671195979290E+02 -0.25895E-04 -0.30316E-05 66 0.721E-03 0.517E-02
DAV: 30 -0.671195960368E+02 0.18921E-05 -0.23787E-05 66 0.546E-03
16 F= -.67119596E+02 E0= -.66778603E+02 d E =0.510900E+00
BRION: g(F)= 0.879E+01 g(S)= 0.000E+00 retain N= 4 mean eig= 0.35
eig: 0.003 0.148 0.473 0.786
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.685572185806E+02 -0.14376E+01 -0.32227E+01 141 0.177E+01 0.434E+00
DAV: 2 -0.808120515006E+02 -0.12255E+02 -0.19376E+01 210 0.553E+00 0.347E+01
DAV: 3 -0.720806037597E+02 0.87314E+01 -0.96346E+00 177 0.357E+00 0.235E+01
DAV: 4 -0.689986069588E+02 0.30820E+01 -0.62975E+00 201 0.225E+00 0.165E+01
DAV: 5 -0.686182825728E+02 0.38032E+00 -0.30318E+00 183 0.121E+00 0.102E+01
DAV: 6 -0.685998660388E+02 0.18417E-01 -0.20065E+00 165 0.840E-01 0.988E+00
DAV: 7 -0.688493225571E+02 -0.24946E+00 -0.27158E+00 174 0.889E-01 0.133E+01
DAV: 8 -0.684704462085E+02 0.37888E+00 -0.11297E+00 162 0.703E-01 0.524E+00
DAV: 9 -0.685221904966E+02 -0.51744E-01 -0.49263E-01 189 0.532E-01 0.495E+00
DAV: 10 -0.685190861571E+02 0.31043E-02 -0.28821E-01 171 0.455E-01 0.485E+00
DAV: 11 -0.685298069481E+02 -0.10721E-01 -0.17406E-01 171 0.399E-01 0.512E+00
DAV: 12 -0.685130910446E+02 0.16716E-01 -0.26467E-01 195 0.367E-01 0.311E+00
DAV: 13 -0.685331632945E+02 -0.20072E-01 -0.13942E-01 183 0.290E-01 0.294E+00
DAV: 14 -0.685237378381E+02 0.94255E-02 -0.19709E-01 192 0.254E-01 0.247E+00
DAV: 15 -0.685393270383E+02 -0.15589E-01 -0.96298E-02 216 0.322E-01 0.415E+00
DAV: 16 -0.685038997610E+02 0.35427E-01 -0.10418E-01 180 0.310E-01 0.209E+00
DAV: 17 -0.685175490015E+02 -0.13649E-01 -0.49203E-02 186 0.151E-01 0.221E+00
DAV: 18 -0.685133097036E+02 0.42393E-02 -0.22650E-02 180 0.118E-01 0.151E+00
DAV: 19 -0.685157565512E+02 -0.24468E-02 -0.15450E-02 168 0.938E-02 0.131E+00
DAV: 20 -0.685155706888E+02 0.18586E-03 -0.11464E-02 174 0.800E-02 0.736E-01
DAV: 21 -0.685178089195E+02 -0.22382E-02 -0.96383E-03 162 0.899E-02 0.501E-01
DAV: 22 -0.685185272271E+02 -0.71831E-03 -0.39601E-03 177 0.677E-02 0.600E-01
DAV: 23 -0.685177164466E+02 0.81078E-03 -0.24612E-03 174 0.496E-02 0.358E-01
DAV: 24 -0.685180456724E+02 -0.32923E-03 -0.10208E-03 201 0.386E-02 0.357E-01
DAV: 25 -0.685179052158E+02 0.14046E-03 -0.97222E-04 132 0.289E-02 0.243E-01
DAV: 26 -0.685181950493E+02 -0.28983E-03 -0.48682E-04 180 0.295E-02 0.150E-01
DAV: 27 -0.685184689187E+02 -0.27387E-03 -0.20957E-04 114 0.210E-02 0.158E-01
DAV: 28 -0.685184408062E+02 0.28113E-04 -0.13921E-04 129 0.143E-02 0.905E-02
DAV: 29 -0.685184728281E+02 -0.32022E-04 -0.71124E-05 66 0.914E-03 0.764E-02
DAV: 30 -0.685184782035E+02 -0.53754E-05 -0.38426E-05 66 0.673E-03
17 F= -.68518478E+02 E0= -.68168909E+02 d E =-.139888E+01
BRION: g(F)= 0.882E+01 g(S)= 0.000E+00 retain N= 5 mean eig= 1.03
eig: 4.431 0.452 0.006 0.139 0.139
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.688958912545E+02 -0.37742E+00 -0.42635E+01 132 0.190E+01 0.707E+00
DAV: 2 -0.931264866238E+02 -0.24231E+02 -0.65852E+01 219 0.896E+00 0.449E+01
DAV: 3 -0.742796911889E+02 0.18847E+02 -0.16607E+01 195 0.489E+00 0.302E+01
DAV: 4 -0.697887190976E+02 0.44910E+01 -0.94674E+00 171 0.330E+00 0.223E+01
DAV: 5 -0.691525437711E+02 0.63618E+00 -0.22553E+00 204 0.142E+00 0.149E+01
DAV: 6 -0.693952727870E+02 -0.24273E+00 -0.44467E+00 189 0.136E+00 0.234E+01
DAV: 7 -0.693157521283E+02 0.79521E-01 -0.30244E+00 189 0.141E+00 0.127E+01
DAV: 8 -0.688319349585E+02 0.48382E+00 -0.77016E-01 156 0.101E+00 0.797E+00
DAV: 9 -0.688188875595E+02 0.13047E-01 -0.41273E-01 198 0.655E-01 0.653E+00
DAV: 10 -0.687901951773E+02 0.28692E-01 -0.55168E-01 183 0.478E-01 0.602E+00
DAV: 11 -0.688411828515E+02 -0.50988E-01 -0.53182E-01 174 0.419E-01 0.109E+01
DAV: 12 -0.688068717471E+02 0.34311E-01 -0.58486E-01 201 0.443E-01 0.584E+00
DAV: 13 -0.687733492232E+02 0.33523E-01 -0.35498E-01 210 0.385E-01 0.479E+00
DAV: 14 -0.687967262254E+02 -0.23377E-01 -0.27447E-01 174 0.316E-01 0.556E+00
DAV: 15 -0.687485129426E+02 0.48213E-01 -0.21196E-01 192 0.323E-01 0.309E+00
DAV: 16 -0.687719184379E+02 -0.23405E-01 -0.11515E-01 165 0.246E-01 0.310E+00
DAV: 17 -0.687701949772E+02 0.17235E-02 -0.84778E-02 198 0.253E-01 0.282E+00
DAV: 18 -0.687703085238E+02 -0.11355E-03 -0.11644E-01 192 0.228E-01 0.220E+00
DAV: 19 -0.687747596195E+02 -0.44511E-02 -0.63313E-02 183 0.198E-01 0.219E+00
DAV: 20 -0.687651968114E+02 0.95628E-02 -0.26501E-02 174 0.166E-01 0.982E-01
DAV: 21 -0.687709873613E+02 -0.57905E-02 -0.23960E-02 210 0.115E-01 0.105E+00
DAV: 22 -0.687690470392E+02 0.19403E-02 -0.17274E-02 192 0.109E-01 0.574E-01
DAV: 23 -0.687708253862E+02 -0.17783E-02 -0.11184E-02 201 0.837E-02 0.747E-01
DAV: 24 -0.687697074587E+02 0.11179E-02 -0.77188E-03 174 0.797E-02 0.457E-01
DAV: 25 -0.687707830782E+02 -0.10756E-02 -0.49385E-03 183 0.620E-02 0.573E-01
DAV: 26 -0.687700429491E+02 0.74013E-03 -0.39981E-03 183 0.549E-02 0.271E-01
DAV: 27 -0.687704313443E+02 -0.38840E-03 -0.10986E-03 147 0.390E-02 0.335E-01
DAV: 28 -0.687702640682E+02 0.16728E-03 -0.68054E-04 183 0.284E-02 0.182E-01
DAV: 29 -0.687704423673E+02 -0.17830E-03 -0.36558E-04 120 0.208E-02 0.173E-01
DAV: 30 -0.687704287884E+02 0.13579E-04 -0.29867E-04 102 0.167E-02 0.821E-02
DAV: 31 -0.687704771372E+02 -0.48349E-04 -0.50309E-05 75 0.129E-02 0.944E-02
DAV: 32 -0.687704718305E+02 0.53067E-05 -0.19125E-05 75 0.962E-03
18 F= -.68770472E+02 E0= -.68425615E+02 d E =-.251994E+00
BRION: g(F)= 0.643E+01 g(S)= 0.000E+00 retain N= 6 mean eig= 1.28
eig: 4.156 1.475 1.475 0.440 0.005 0.129
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.619399800639E+02 0.68305E+01 -0.97489E+02 132 0.813E+01 0.311E+01
DAV: 2 -0.158612481641E+03 -0.96673E+02 -0.57988E+02 195 0.300E+01 0.570E+01
DAV: 3 -0.113668061956E+03 0.44944E+02 -0.13498E+02 144 0.223E+01 0.498E+01
DAV: 4 -0.982496691360E+02 0.15418E+02 -0.47174E+01 174 0.100E+01 0.350E+01
DAV: 5 -0.856265624561E+02 0.12623E+02 -0.18903E+01 186 0.658E+00 0.315E+01
DAV: 6 -0.814198710692E+02 0.42067E+01 -0.13619E+01 174 0.285E+00 0.261E+01
DAV: 7 -0.808426655826E+02 0.57721E+00 -0.16182E+01 192 0.337E+00 0.303E+01
DAV: 8 -0.764371305741E+02 0.44055E+01 -0.78375E+00 192 0.238E+00 0.321E+01
DAV: 9 -0.746711441083E+02 0.17660E+01 -0.20764E+00 198 0.157E+00 0.261E+01
DAV: 10 -0.731930450777E+02 0.14781E+01 -0.30363E+00 210 0.163E+00 0.218E+01
DAV: 11 -0.716001998621E+02 0.15928E+01 -0.27876E+00 189 0.110E+00 0.177E+01
DAV: 12 -0.713010224152E+02 0.29918E+00 -0.25795E+00 186 0.101E+00 0.210E+01
DAV: 13 -0.694063645485E+02 0.18947E+01 -0.28720E+00 180 0.169E+00 0.204E+01
DAV: 14 -0.679328001555E+02 0.14736E+01 -0.22425E+00 153 0.113E+00 0.149E+01
DAV: 15 -0.674669600291E+02 0.46584E+00 -0.25563E+00 201 0.103E+00 0.225E+01
DAV: 16 -0.667616232609E+02 0.70534E+00 -0.11141E+00 189 0.969E-01 0.115E+01
DAV: 17 -0.665929670462E+02 0.16866E+00 -0.13988E+00 210 0.114E+00 0.969E+00
DAV: 18 -0.669176248026E+02 -0.32466E+00 -0.26752E+00 174 0.160E+00 0.102E+01
DAV: 19 -0.669557988063E+02 -0.38174E-01 -0.93298E-01 213 0.787E-01 0.104E+01
DAV: 20 -0.667963910091E+02 0.15941E+00 -0.68097E-01 189 0.541E-01 0.108E+01
DAV: 21 -0.666289916682E+02 0.16740E+00 -0.56584E-01 201 0.734E-01 0.864E+00
DAV: 22 -0.666037161249E+02 0.25276E-01 -0.82296E-01 210 0.646E-01 0.814E+00
DAV: 23 -0.665505091694E+02 0.53207E-01 -0.72027E-01 198 0.552E-01 0.555E+00
DAV: 24 -0.665517365319E+02 -0.12274E-02 -0.30422E-01 210 0.450E-01 0.686E+00
DAV: 25 -0.665405436774E+02 0.11193E-01 -0.29275E-01 216 0.371E-01 0.801E+00
DAV: 26 -0.665989831282E+02 -0.58439E-01 -0.31959E-01 174 0.266E-01 0.111E+01
DAV: 27 -0.665538688940E+02 0.45114E-01 -0.11873E-01 207 0.266E-01 0.104E+01
DAV: 28 -0.665285816138E+02 0.25287E-01 -0.21914E-01 192 0.273E-01 0.811E+00
DAV: 29 -0.665905398599E+02 -0.61958E-01 -0.46895E-01 219 0.412E-01 0.992E+00
DAV: 30 -0.667509438295E+02 -0.16040E+00 -0.60946E-01 162 0.523E-01 0.150E+01
DAV: 31 -0.665731639368E+02 0.17778E+00 -0.12433E-01 192 0.314E-01 0.117E+01
DAV: 32 -0.665388505455E+02 0.34313E-01 -0.86155E-02 180 0.185E-01 0.873E+00
DAV: 33 -0.665184613545E+02 0.20389E-01 -0.11891E-01 192 0.232E-01 0.685E+00
DAV: 34 -0.666591974265E+02 -0.14074E+00 -0.30636E-01 219 0.317E-01 0.125E+01
DAV: 35 -0.665267467923E+02 0.13245E+00 -0.42588E-02 192 0.275E-01 0.921E+00
DAV: 36 -0.664839490974E+02 0.42798E-01 -0.72369E-02 210 0.174E-01 0.437E+00
DAV: 37 -0.665268045297E+02 -0.42855E-01 -0.58618E-02 201 0.234E-01 0.533E+00
DAV: 38 -0.665231208039E+02 0.36837E-02 -0.23915E-02 138 0.209E-01 0.330E+00
DAV: 39 -0.665239598379E+02 -0.83903E-03 -0.64845E-03 153 0.118E-01 0.225E+00
DAV: 40 -0.665302232825E+02 -0.62634E-02 -0.14187E-02 210 0.884E-02 0.276E+00
DAV: 41 -0.665304052405E+02 -0.18196E-03 -0.12331E-02 153 0.123E-01 0.189E+00
DAV: 42 -0.665288453834E+02 0.15599E-02 -0.12978E-03 147 0.907E-02 0.116E+00
DAV: 43 -0.665302203894E+02 -0.13750E-02 -0.38792E-03 189 0.509E-02 0.356E-01
DAV: 44 -0.665337867674E+02 -0.35664E-02 -0.12266E-03 147 0.636E-02 0.560E-01
DAV: 45 -0.665351359640E+02 -0.13492E-02 -0.14112E-03 180 0.407E-02 0.140E+00
DAV: 46 -0.665309043391E+02 0.42316E-02 -0.49604E-04 147 0.453E-02 0.970E-01
DAV: 47 -0.665313798709E+02 -0.47553E-03 -0.50988E-03 207 0.407E-02 0.626E-01
DAV: 48 -0.665340884676E+02 -0.27086E-02 -0.36511E-03 147 0.699E-02 0.713E-01
DAV: 49 -0.665332044123E+02 0.88406E-03 -0.23263E-04 138 0.421E-02 0.487E-01
DAV: 50 -0.665331493893E+02 0.55023E-04 -0.33304E-04 129 0.121E-02 0.750E-02
DAV: 51 -0.665338809640E+02 -0.73157E-03 -0.57374E-05 138 0.224E-02 0.389E-02
DAV: 52 -0.665339927892E+02 -0.11183E-03 -0.36091E-05 111 0.103E-02 0.136E-01
DAV: 53 -0.665339903287E+02 0.24605E-05 -0.17428E-04 111 0.108E-02 0.181E-01
DAV: 54 -0.665339989461E+02 -0.86174E-05 -0.17519E-05 111 0.140E-02
19 F= -.66533999E+02 E0= -.66200523E+02 d E =0.223647E+01
BRION: g(F)= 0.368E+01 g(S)= 0.000E+00 retain N= 7 mean eig= 3.86
eig: 16.282 4.698 4.698 0.001 0.421 0.421 0.520
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.602598569655E+02 0.62741E+01 -0.98443E+02 132 0.966E+01 0.266E+01
DAV: 2 -0.144441118853E+03 -0.84181E+02 -0.46727E+02 183 0.281E+01 0.595E+01
DAV: 3 -0.102552859130E+03 0.41888E+02 -0.11854E+02 177 0.186E+01 0.442E+01
DAV: 4 -0.856270430226E+02 0.16926E+02 -0.35326E+01 207 0.884E+00 0.347E+01
DAV: 5 -0.738475472406E+02 0.11779E+02 -0.17469E+01 159 0.623E+00 0.268E+01
DAV: 6 -0.720593027836E+02 0.17882E+01 -0.99497E+00 183 0.201E+00 0.285E+01
DAV: 7 -0.718399315875E+02 0.21937E+00 -0.16092E+01 192 0.309E+00 0.252E+01
DAV: 8 -0.701760039692E+02 0.16639E+01 -0.46552E+00 183 0.204E+00 0.271E+01
DAV: 9 -0.697106334534E+02 0.46537E+00 -0.36534E+00 210 0.114E+00 0.249E+01
DAV: 10 -0.701054539011E+02 -0.39482E+00 -0.66490E+00 189 0.161E+00 0.373E+01
DAV: 11 -0.675216305684E+02 0.25838E+01 -0.98257E-01 174 0.151E+00 0.319E+01
DAV: 12 -0.668399644429E+02 0.68167E+00 -0.17725E+00 189 0.832E-01 0.313E+01
DAV: 13 -0.665917112484E+02 0.24825E+00 -0.65419E+00 192 0.118E+00 0.354E+01
DAV: 14 -0.638335301250E+02 0.27582E+01 -0.34798E+00 180 0.171E+00 0.247E+01
DAV: 15 -0.627541535216E+02 0.10794E+01 -0.57562E+00 189 0.196E+00 0.320E+01
DAV: 16 -0.636585704306E+02 -0.90442E+00 -0.72883E+00 159 0.178E+00 0.343E+01
DAV: 17 -0.635566120262E+02 0.10196E+00 -0.70574E+00 186 0.163E+00 0.346E+01
DAV: 18 -0.613158958367E+02 0.22407E+01 -0.23685E+00 204 0.117E+00 0.207E+01
DAV: 19 -0.615156840822E+02 -0.19979E+00 -0.16865E+00 189 0.119E+00 0.182E+01
DAV: 20 -0.615382474328E+02 -0.22563E-01 -0.19206E+00 225 0.828E-01 0.161E+01
DAV: 21 -0.619164512070E+02 -0.37820E+00 -0.14803E+00 189 0.108E+00 0.169E+01
DAV: 22 -0.613680243544E+02 0.54843E+00 -0.14186E+00 228 0.106E+00 0.131E+01
DAV: 23 -0.610762764064E+02 0.29175E+00 -0.97434E-01 195 0.909E-01 0.900E+00
DAV: 24 -0.610055396814E+02 0.70737E-01 -0.11194E+00 207 0.778E-01 0.101E+01
DAV: 25 -0.613240931874E+02 -0.31855E+00 -0.12093E+00 159 0.772E-01 0.134E+01
DAV: 26 -0.609561383214E+02 0.36795E+00 -0.49322E-01 222 0.661E-01 0.738E+00
DAV: 27 -0.610997627523E+02 -0.14362E+00 -0.76873E-01 195 0.551E-01 0.154E+01
DAV: 28 -0.609006887579E+02 0.19907E+00 -0.10130E-01 150 0.357E-01 0.108E+01
DAV: 29 -0.609895971288E+02 -0.88908E-01 -0.12283E-01 228 0.233E-01 0.138E+01
DAV: 30 -0.609862551528E+02 0.33420E-02 -0.85850E-02 198 0.278E-01 0.138E+01
DAV: 31 -0.608940669701E+02 0.92188E-01 -0.19875E-01 207 0.278E-01 0.109E+01
DAV: 32 -0.608486350137E+02 0.45432E-01 -0.30304E-01 204 0.342E-01 0.502E+00
DAV: 33 -0.608755176095E+02 -0.26883E-01 -0.11176E-01 207 0.336E-01 0.272E+00
DAV: 34 -0.609178018251E+02 -0.42284E-01 -0.17724E-01 165 0.288E-01 0.615E+00
DAV: 35 -0.608717925923E+02 0.46009E-01 -0.13273E-01 201 0.262E-01 0.310E+00
DAV: 36 -0.608820508166E+02 -0.10258E-01 -0.40003E-02 192 0.216E-01 0.185E+00
DAV: 37 -0.608994779900E+02 -0.17427E-01 -0.44993E-02 219 0.199E-01 0.343E+00
DAV: 38 -0.608878300185E+02 0.11648E-01 -0.70994E-03 165 0.159E-01 0.357E+00
DAV: 39 -0.608863910787E+02 0.14389E-02 -0.64533E-03 192 0.908E-02 0.322E+00
DAV: 40 -0.608816021741E+02 0.47889E-02 -0.20086E-02 174 0.114E-01 0.664E-01
DAV: 41 -0.608884577366E+02 -0.68556E-02 -0.51929E-03 138 0.951E-02 0.811E-01
DAV: 42 -0.608886929608E+02 -0.23522E-03 -0.17269E-03 228 0.503E-02 0.677E-01
DAV: 43 -0.608885009476E+02 0.19201E-03 -0.41860E-04 183 0.443E-02 0.515E-01
DAV: 44 -0.608893051321E+02 -0.80418E-03 -0.10975E-03 210 0.347E-02 0.631E-01
DAV: 45 -0.608893241083E+02 -0.18976E-04 -0.66627E-04 138 0.408E-02 0.260E-01
DAV: 46 -0.608899227526E+02 -0.59864E-03 -0.63633E-04 147 0.281E-02 0.438E-01
DAV: 47 -0.608900599048E+02 -0.13715E-03 -0.71254E-05 147 0.280E-02 0.480E-01
DAV: 48 -0.608898277756E+02 0.23213E-03 -0.55952E-04 174 0.204E-02 0.174E-01
DAV: 49 -0.608902416329E+02 -0.41386E-03 -0.12409E-04 129 0.235E-02 0.112E-01
DAV: 50 -0.608902835960E+02 -0.41963E-04 -0.10423E-06 75 0.105E-02 0.412E-02
DAV: 51 -0.608903746146E+02 -0.91019E-04 0.46154E-05 129 0.848E-03 0.870E-02
DAV: 52 -0.608903699124E+02 0.47022E-05 0.13290E-04 75 0.794E-03 0.114E-01
DAV: 53 -0.608903739772E+02 -0.40648E-05 0.14863E-04 75 0.616E-03 0.181E-02
DAV: 54 -0.608904171806E+02 -0.43203E-04 0.13935E-04 75 0.547E-03 0.359E-02
DAV: 55 -0.608904320891E+02 -0.14908E-04 0.10025E-04 75 0.349E-03 0.553E-03
DAV: 56 -0.608904397603E+02 -0.76712E-05 0.67336E-05 75 0.325E-03
20 F= -.60890440E+02 E0= -.60562167E+02 d E =0.564356E+01
BRION: g(F)= 0.247E+03 g(S)= 0.000E+00 retain N= 8 mean eig= 6.80
eig: 26.355 16.854 4.816 4.816 0.001 0.445 0.445 0.638
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.699350036272E+02 -0.90446E+01 -0.93210E+02 132 0.823E+01 0.355E+01
DAV: 2 -0.182635743849E+03 -0.11270E+03 -0.71151E+02 231 0.272E+01 0.672E+01
DAV: 3 -0.112257279673E+03 0.70378E+02 -0.81318E+01 162 0.201E+01 0.432E+01
DAV: 4 -0.857020912180E+02 0.26555E+02 -0.12017E+02 165 0.119E+01 0.345E+01
DAV: 5 -0.816605479714E+02 0.40415E+01 -0.36514E+01 171 0.790E+00 0.380E+01
DAV: 6 -0.775724217217E+02 0.40881E+01 -0.18225E+01 174 0.381E+00 0.261E+01
DAV: 7 -0.771515249396E+02 0.42090E+00 -0.14799E+01 174 0.399E+00 0.371E+01
DAV: 8 -0.738557558909E+02 0.32958E+01 -0.27729E+01 210 0.274E+00 0.245E+01
DAV: 9 -0.721415344173E+02 0.17142E+01 -0.14431E+01 183 0.309E+00 0.309E+01
DAV: 10 -0.693697321529E+02 0.27718E+01 -0.21968E+00 219 0.153E+00 0.207E+01
DAV: 11 -0.690700876573E+02 0.29964E+00 -0.14315E+00 219 0.933E-01 0.167E+01
DAV: 12 -0.683703617782E+02 0.69973E+00 -0.24172E+00 216 0.110E+00 0.216E+01
DAV: 13 -0.678343805969E+02 0.53598E+00 -0.80340E+00 210 0.150E+00 0.260E+01
DAV: 14 -0.676915348514E+02 0.14285E+00 -0.65293E+00 207 0.135E+00 0.196E+01
DAV: 15 -0.679378119485E+02 -0.24628E+00 -0.66284E+00 153 0.230E+00 0.215E+01
DAV: 16 -0.660047212606E+02 0.19331E+01 -0.40174E+00 201 0.136E+00 0.148E+01
DAV: 17 -0.655171246614E+02 0.48760E+00 -0.30987E+00 201 0.114E+00 0.174E+01
DAV: 18 -0.649726346831E+02 0.54449E+00 -0.14004E+00 201 0.859E-01 0.107E+01
DAV: 19 -0.648881547812E+02 0.84480E-01 -0.70753E-01 210 0.552E-01 0.978E+00
DAV: 20 -0.648246395448E+02 0.63515E-01 -0.15830E+00 192 0.106E+00 0.117E+01
DAV: 21 -0.646548895121E+02 0.16975E+00 -0.19197E+00 201 0.850E-01 0.122E+01
DAV: 22 -0.643970633293E+02 0.25783E+00 -0.12760E+00 201 0.951E-01 0.866E+00
DAV: 23 -0.645404204137E+02 -0.14336E+00 -0.18356E+00 228 0.737E-01 0.102E+01
DAV: 24 -0.643551045336E+02 0.18532E+00 -0.99645E-01 165 0.840E-01 0.772E+00
DAV: 25 -0.643309585471E+02 0.24146E-01 -0.73158E-01 237 0.662E-01 0.659E+00
DAV: 26 -0.644710632108E+02 -0.14010E+00 -0.84366E-01 237 0.664E-01 0.887E+00
DAV: 27 -0.644002564126E+02 0.70807E-01 -0.13157E+00 237 0.729E-01 0.942E+00
DAV: 28 -0.643785336344E+02 0.21723E-01 -0.92783E-01 228 0.797E-01 0.767E+00
DAV: 29 -0.643796154336E+02 -0.10818E-02 -0.76597E-01 219 0.625E-01 0.690E+00
DAV: 30 -0.645980722472E+02 -0.21846E+00 -0.16592E+00 237 0.713E-01 0.139E+01
DAV: 31 -0.643622862634E+02 0.23579E+00 -0.14594E-01 162 0.490E-01 0.102E+01
DAV: 32 -0.643377800212E+02 0.24506E-01 -0.13669E+00 228 0.771E-01 0.752E+00
DAV: 33 -0.643668515393E+02 -0.29072E-01 -0.43321E-01 153 0.545E-01 0.717E+00
DAV: 34 -0.643205862053E+02 0.46265E-01 -0.65345E-01 228 0.359E-01 0.541E+00
DAV: 35 -0.642963796828E+02 0.24207E-01 -0.24399E-01 225 0.390E-01 0.328E+00
DAV: 36 -0.643770560129E+02 -0.80676E-01 -0.41025E-01 231 0.331E-01 0.782E+00
DAV: 37 -0.643240293220E+02 0.53027E-01 -0.92909E-03 150 0.251E-01 0.742E+00
DAV: 38 -0.642596709222E+02 0.64358E-01 -0.14594E-01 237 0.169E-01 0.366E+00
DAV: 39 -0.642786173798E+02 -0.18946E-01 -0.25188E-02 234 0.208E-01 0.208E+00
DAV: 40 -0.642994578681E+02 -0.20840E-01 -0.11294E-02 174 0.154E-01 0.191E+00
DAV: 41 -0.642994308368E+02 0.27031E-04 -0.10293E-02 180 0.111E-01 0.120E+00
DAV: 42 -0.643044151300E+02 -0.49843E-02 -0.40076E-03 207 0.983E-02 0.165E+00
DAV: 43 -0.643002826981E+02 0.41324E-02 -0.14663E-03 153 0.569E-02 0.138E+00
DAV: 44 -0.643001185563E+02 0.16414E-03 -0.57426E-03 219 0.492E-02 0.107E+00
DAV: 45 -0.643008925138E+02 -0.77396E-03 -0.15216E-03 216 0.557E-02 0.585E-01
DAV: 46 -0.643025700968E+02 -0.16776E-02 -0.15723E-03 201 0.494E-02 0.614E-01
DAV: 47 -0.643034008426E+02 -0.83075E-03 -0.13325E-03 231 0.449E-02 0.456E-01
DAV: 48 -0.643035616731E+02 -0.16083E-03 -0.26488E-04 141 0.388E-02 0.367E-01
DAV: 49 -0.643036695151E+02 -0.10784E-03 -0.26761E-04 183 0.203E-02 0.211E-01
DAV: 50 -0.643042216534E+02 -0.55214E-03 -0.10372E-04 120 0.186E-02 0.195E-01
DAV: 51 -0.643043384939E+02 -0.11684E-03 -0.11435E-04 192 0.156E-02 0.903E-02
DAV: 52 -0.643046050090E+02 -0.26652E-03 -0.66677E-05 111 0.120E-02 0.149E-01
DAV: 53 -0.643045660951E+02 0.38914E-04 -0.49461E-05 66 0.897E-03 0.626E-02
DAV: 54 -0.643047074748E+02 -0.14138E-03 -0.14897E-05 93 0.780E-03 0.438E-02
DAV: 55 -0.643047612959E+02 -0.53821E-04 -0.39526E-06 66 0.431E-03 0.374E-02
DAV: 56 -0.643048015314E+02 -0.40235E-04 -0.44740E-06 66 0.340E-03 0.488E-02
DAV: 57 -0.643048142831E+02 -0.12752E-04 -0.14483E-05 66 0.334E-03 0.263E-02
DAV: 58 -0.643048580296E+02 -0.43746E-04 -0.95680E-06 93 0.445E-03 0.200E-02
DAV: 59 -0.643048769227E+02 -0.18893E-04 -0.25947E-06 66 0.300E-03 0.130E-02
DAV: 60 -0.643048819685E+02 -0.50458E-05 -0.93226E-07 66 0.185E-03
21 F= -.64304882E+02 E0= -.63981410E+02 d E =-.341444E+01
BRION: g(F)= 0.545E+01 g(S)= 0.000E+00 retain N= 9 mean eig=88.20
eig: 739.381 26.760 16.533 4.779 4.779 0.001 0.442 0.442 0.640
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.609461880502E+02 0.33587E+01 -0.51451E+02 141 0.690E+01 0.255E+01
DAV: 2 -0.139215004179E+03 -0.78269E+02 -0.44431E+02 150 0.332E+01 0.609E+01
DAV: 3 -0.107609981433E+03 0.31605E+02 -0.79876E+01 141 0.149E+01 0.416E+01
DAV: 4 -0.801497600477E+02 0.27460E+02 -0.30290E+01 150 0.987E+00 0.352E+01
DAV: 5 -0.741002538421E+02 0.60495E+01 -0.21960E+01 195 0.317E+00 0.262E+01
DAV: 6 -0.717790180425E+02 0.23212E+01 -0.46688E+00 162 0.187E+00 0.294E+01
DAV: 7 -0.698504029810E+02 0.19286E+01 -0.67636E+00 144 0.200E+00 0.288E+01
DAV: 8 -0.681433546016E+02 0.17070E+01 -0.26138E+00 162 0.209E+00 0.237E+01
DAV: 9 -0.675529277150E+02 0.59043E+00 -0.56806E+00 168 0.237E+00 0.231E+01
DAV: 10 -0.673485933136E+02 0.20433E+00 -0.70538E+00 147 0.171E+00 0.243E+01
DAV: 11 -0.652612316683E+02 0.20874E+01 -0.27813E+00 198 0.153E+00 0.198E+01
DAV: 12 -0.645273675630E+02 0.73386E+00 -0.77693E-01 201 0.846E-01 0.168E+01
DAV: 13 -0.640563780644E+02 0.47099E+00 -0.13531E+00 207 0.634E-01 0.110E+01
DAV: 14 -0.638951534118E+02 0.16122E+00 -0.16216E+00 192 0.800E-01 0.174E+01
DAV: 15 -0.637428422024E+02 0.15231E+00 -0.13526E+00 165 0.736E-01 0.133E+01
DAV: 16 -0.633617860348E+02 0.38106E+00 -0.16198E+00 210 0.621E-01 0.106E+01
DAV: 17 -0.630619164164E+02 0.29987E+00 -0.66444E-01 183 0.650E-01 0.826E+00
DAV: 18 -0.628769929016E+02 0.18492E+00 -0.61178E-01 219 0.572E-01 0.907E+00
DAV: 19 -0.624585566352E+02 0.41844E+00 -0.91493E-01 219 0.603E-01 0.126E+01
DAV: 20 -0.624682258161E+02 -0.96692E-02 -0.13986E+00 192 0.689E-01 0.948E+00
DAV: 21 -0.624469434631E+02 0.21282E-01 -0.31035E-01 189 0.854E-01 0.102E+01
DAV: 22 -0.623063016114E+02 0.14064E+00 -0.12765E+00 228 0.813E-01 0.590E+00
DAV: 23 -0.623142725031E+02 -0.79709E-02 -0.25044E-01 219 0.516E-01 0.531E+00
DAV: 24 -0.623792167727E+02 -0.64944E-01 -0.17215E-01 210 0.337E-01 0.668E+00
DAV: 25 -0.624900496046E+02 -0.11083E+00 -0.92092E-01 228 0.423E-01 0.115E+01
DAV: 26 -0.625834168920E+02 -0.93367E-01 -0.67367E-01 237 0.654E-01 0.153E+01
DAV: 27 -0.623377390327E+02 0.24568E+00 -0.54704E-01 165 0.459E-01 0.888E+00
DAV: 28 -0.623304028558E+02 0.73362E-02 -0.12420E-01 210 0.293E-01 0.747E+00
DAV: 29 -0.623619747335E+02 -0.31572E-01 -0.65825E-01 210 0.348E-01 0.784E+00
DAV: 30 -0.624172420425E+02 -0.55267E-01 -0.17459E-01 201 0.300E-01 0.622E+00
DAV: 31 -0.624773308126E+02 -0.60089E-01 -0.59540E-02 219 0.252E-01 0.506E+00
DAV: 32 -0.624186069547E+02 0.58724E-01 -0.87944E-02 228 0.304E-01 0.493E+00
DAV: 33 -0.623601550621E+02 0.58452E-01 -0.18240E-01 192 0.270E-01 0.454E+00
DAV: 34 -0.623296222934E+02 0.30533E-01 -0.74642E-02 156 0.187E-01 0.395E+00
DAV: 35 -0.623429948415E+02 -0.13373E-01 -0.44667E-02 219 0.152E-01 0.457E+00
DAV: 36 -0.623801656646E+02 -0.37171E-01 -0.69043E-02 192 0.162E-01 0.752E+00
DAV: 37 -0.623350536883E+02 0.45112E-01 -0.27081E-02 174 0.144E-01 0.670E+00
DAV: 38 -0.623234559865E+02 0.11598E-01 -0.20168E-02 219 0.968E-02 0.449E+00
DAV: 39 -0.623314997646E+02 -0.80438E-02 -0.58290E-02 219 0.145E-01 0.259E+00
DAV: 40 -0.623431132510E+02 -0.11613E-01 -0.16507E-03 165 0.136E-01 0.255E+00
DAV: 41 -0.623387756230E+02 0.43376E-02 -0.13154E-02 237 0.700E-02 0.204E+00
DAV: 42 -0.623434296706E+02 -0.46540E-02 -0.31435E-03 183 0.630E-02 0.185E+00
DAV: 43 -0.623394059206E+02 0.40237E-02 -0.62037E-03 192 0.402E-02 0.110E+00
DAV: 44 -0.623402374762E+02 -0.83156E-03 -0.16957E-02 219 0.517E-02 0.469E-01
DAV: 45 -0.623422424691E+02 -0.20050E-02 -0.50014E-04 147 0.544E-02 0.517E-01
DAV: 46 -0.623422451878E+02 -0.27187E-05 -0.16559E-04 174 0.311E-02 0.601E-01
DAV: 47 -0.623417411602E+02 0.50403E-03 -0.55121E-04 219 0.247E-02 0.296E-01
DAV: 48 -0.623426504880E+02 -0.90933E-03 -0.16014E-04 147 0.220E-02 0.380E-01
DAV: 49 -0.623425744805E+02 0.76007E-04 -0.52521E-05 111 0.146E-02 0.305E-01
DAV: 50 -0.623424848343E+02 0.89646E-04 -0.23601E-04 165 0.120E-02 0.160E-01
DAV: 51 -0.623426348152E+02 -0.14998E-03 -0.51162E-06 102 0.121E-02 0.138E-01
DAV: 52 -0.623426703803E+02 -0.35565E-04 -0.18951E-05 75 0.661E-03 0.753E-02
DAV: 53 -0.623427570316E+02 -0.86651E-04 -0.44743E-06 75 0.708E-03 0.508E-02
DAV: 54 -0.623427933469E+02 -0.36315E-04 -0.66105E-06 75 0.445E-03 0.210E-02
DAV: 55 -0.623428235170E+02 -0.30170E-04 -0.31232E-06 75 0.460E-03 0.138E-02
DAV: 56 -0.623428489265E+02 -0.25410E-04 -0.34607E-06 75 0.427E-03 0.149E-02
DAV: 57 -0.623428541799E+02 -0.52533E-05 -0.26613E-06 75 0.278E-03
22 F= -.62342854E+02 E0= -.62011435E+02 d E =0.196203E+01
BRION: g(F)= 0.464E+01 g(S)= 0.000E+00 retain N= 5 mean eig=*****
eig: 843.507 16.177 0.524 1.406 1.406
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.631442100998E+02 -0.80136E+00 -0.13587E+02 132 0.375E+01 0.105E+01
DAV: 2 -0.876052046496E+02 -0.24461E+02 -0.92999E+01 192 0.142E+01 0.409E+01
DAV: 3 -0.777031978214E+02 0.99020E+01 -0.26453E+01 162 0.738E+00 0.378E+01
DAV: 4 -0.702855551186E+02 0.74176E+01 -0.12593E+01 234 0.558E+00 0.256E+01
DAV: 5 -0.664682473941E+02 0.38173E+01 -0.61361E+00 183 0.311E+00 0.208E+01
DAV: 6 -0.646232576442E+02 0.18450E+01 -0.49018E+00 213 0.206E+00 0.160E+01
DAV: 7 -0.646328536001E+02 -0.95960E-02 -0.32471E+00 216 0.126E+00 0.141E+01
DAV: 8 -0.640491023568E+02 0.58375E+00 -0.21017E+00 201 0.120E+00 0.156E+01
DAV: 9 -0.637363797091E+02 0.31272E+00 -0.19113E+00 210 0.793E-01 0.108E+01
DAV: 10 -0.639586865713E+02 -0.22231E+00 -0.35511E+00 198 0.109E+00 0.204E+01
DAV: 11 -0.635423966326E+02 0.41629E+00 -0.23228E+00 234 0.117E+00 0.123E+01
DAV: 12 -0.635402339582E+02 0.21627E-02 -0.20099E+00 234 0.122E+00 0.137E+01
DAV: 13 -0.634617866075E+02 0.78447E-01 -0.21329E+00 189 0.805E-01 0.979E+00
DAV: 14 -0.635911560524E+02 -0.12937E+00 -0.95923E-01 204 0.751E-01 0.197E+01
DAV: 15 -0.633050178876E+02 0.28614E+00 -0.14410E+00 237 0.744E-01 0.100E+01
DAV: 16 -0.632739762197E+02 0.31042E-01 -0.40885E-01 228 0.575E-01 0.617E+00
DAV: 17 -0.633114803961E+02 -0.37504E-01 -0.18370E-01 153 0.354E-01 0.619E+00
DAV: 18 -0.633361824654E+02 -0.24702E-01 -0.48331E-01 210 0.350E-01 0.630E+00
DAV: 19 -0.633535407845E+02 -0.17358E-01 -0.20483E-01 225 0.351E-01 0.899E+00
DAV: 20 -0.632890090938E+02 0.64532E-01 -0.17648E-01 216 0.269E-01 0.698E+00
DAV: 21 -0.633062674446E+02 -0.17258E-01 -0.14779E-01 216 0.263E-01 0.712E+00
DAV: 22 -0.632512665986E+02 0.55001E-01 -0.19910E-01 225 0.268E-01 0.423E+00
DAV: 23 -0.632555636717E+02 -0.42971E-02 -0.11829E-01 201 0.243E-01 0.310E+00
DAV: 24 -0.632532703681E+02 0.22933E-02 -0.22758E-02 228 0.146E-01 0.160E+00
DAV: 25 -0.632730528510E+02 -0.19782E-01 -0.58644E-02 201 0.151E-01 0.294E+00
DAV: 26 -0.632638575531E+02 0.91953E-02 -0.64566E-02 219 0.158E-01 0.304E+00
DAV: 27 -0.632626507591E+02 0.12068E-02 -0.30875E-02 228 0.140E-01 0.232E+00
DAV: 28 -0.632595086322E+02 0.31421E-02 -0.24295E-02 219 0.136E-01 0.156E+00
DAV: 29 -0.632573631881E+02 0.21454E-02 -0.13774E-02 201 0.116E-01 0.119E+00
DAV: 30 -0.632608173286E+02 -0.34541E-02 -0.11732E-02 228 0.831E-02 0.183E+00
DAV: 31 -0.632583500406E+02 0.24673E-02 -0.19371E-02 210 0.821E-02 0.885E-01
DAV: 32 -0.632591500643E+02 -0.80002E-03 -0.49729E-03 210 0.802E-02 0.271E-01
DAV: 33 -0.632601880221E+02 -0.10380E-02 -0.15078E-03 174 0.578E-02 0.344E-01
DAV: 34 -0.632598197358E+02 0.36829E-03 -0.77274E-04 210 0.313E-02 0.881E-02
DAV: 35 -0.632601074039E+02 -0.28767E-03 -0.45064E-04 210 0.228E-02 0.311E-01
DAV: 36 -0.632601091725E+02 -0.17686E-05 -0.93339E-05 174 0.169E-02
23 F= -.63260109E+02 E0= -.62919417E+02 d E =-.917255E+00
BRION: g(F)= 0.366E+01 g(S)= 0.000E+00 retain N= 6 mean eig=*****
eig: 976.320 23.670 1.647 1.647 0.526 0.765
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.642735181910E+02 -0.10134E+01 -0.34879E+01 141 0.166E+01 0.417E+00
DAV: 2 -0.745266229003E+02 -0.10253E+02 -0.17956E+01 210 0.507E+00 0.388E+01
DAV: 3 -0.678406349381E+02 0.66860E+01 -0.14589E+01 180 0.316E+00 0.316E+01
DAV: 4 -0.657206657452E+02 0.21200E+01 -0.47087E+00 156 0.199E+00 0.252E+01
DAV: 5 -0.653256887134E+02 0.39498E+00 -0.77986E+00 162 0.140E+00 0.164E+01
DAV: 6 -0.647027188351E+02 0.62297E+00 -0.13833E+00 180 0.139E+00 0.179E+01
DAV: 7 -0.644198371544E+02 0.28288E+00 -0.18608E+00 177 0.104E+00 0.105E+01
DAV: 8 -0.643809068119E+02 0.38930E-01 -0.13774E+00 180 0.873E-01 0.882E+00
DAV: 9 -0.642869580895E+02 0.93949E-01 -0.10979E+00 207 0.673E-01 0.630E+00
DAV: 10 -0.643321829223E+02 -0.45225E-01 -0.79248E-01 183 0.638E-01 0.697E+00
DAV: 11 -0.642842103367E+02 0.47973E-01 -0.34224E-01 210 0.502E-01 0.469E+00
DAV: 12 -0.642997956123E+02 -0.15585E-01 -0.46687E-01 228 0.397E-01 0.420E+00
DAV: 13 -0.642999181529E+02 -0.12254E-03 -0.27130E-01 201 0.378E-01 0.409E+00
DAV: 14 -0.642818956699E+02 0.18022E-01 -0.20360E-01 210 0.306E-01 0.293E+00
DAV: 15 -0.642790596682E+02 0.28360E-02 -0.10309E-01 228 0.228E-01 0.320E+00
DAV: 16 -0.642835012523E+02 -0.44416E-02 -0.13218E-01 201 0.225E-01 0.328E+00
DAV: 17 -0.642883556664E+02 -0.48544E-02 -0.15574E-01 210 0.211E-01 0.421E+00
DAV: 18 -0.642786635101E+02 0.96922E-02 -0.64882E-02 183 0.178E-01 0.385E+00
DAV: 19 -0.642736846913E+02 0.49788E-02 -0.39995E-02 210 0.158E-01 0.279E+00
DAV: 20 -0.642689081404E+02 0.47766E-02 -0.27508E-02 192 0.134E-01 0.149E+00
DAV: 21 -0.642704017176E+02 -0.14936E-02 -0.16314E-02 219 0.104E-01 0.870E-01
DAV: 22 -0.642728555648E+02 -0.24538E-02 -0.13897E-02 165 0.806E-02 0.993E-01
DAV: 23 -0.642707109550E+02 0.21446E-02 -0.97916E-03 201 0.685E-02 0.508E-01
DAV: 24 -0.642717161707E+02 -0.10052E-02 -0.24958E-03 210 0.460E-02 0.484E-01
DAV: 25 -0.642714930665E+02 0.22310E-03 -0.27838E-03 201 0.390E-02 0.270E-01
DAV: 26 -0.642716680854E+02 -0.17502E-03 -0.14304E-03 165 0.339E-02 0.216E-01
DAV: 27 -0.642718814835E+02 -0.21340E-03 -0.12846E-03 201 0.272E-02 0.300E-01
DAV: 28 -0.642717952638E+02 0.86220E-04 -0.10040E-03 165 0.226E-02 0.247E-01
DAV: 29 -0.642717220894E+02 0.73174E-04 -0.23607E-04 147 0.200E-02 0.166E-01
DAV: 30 -0.642717740167E+02 -0.51927E-04 -0.15260E-04 84 0.145E-02 0.155E-01
DAV: 31 -0.642717879497E+02 -0.13933E-04 -0.14520E-04 129 0.112E-02 0.723E-02
DAV: 32 -0.642718417032E+02 -0.53754E-04 -0.43505E-05 75 0.109E-02 0.553E-02
DAV: 33 -0.642718604011E+02 -0.18698E-04 -0.42201E-05 129 0.828E-03 0.471E-02
DAV: 34 -0.642718717739E+02 -0.11373E-04 -0.63537E-06 75 0.651E-03 0.484E-02
DAV: 35 -0.642718927869E+02 -0.21013E-04 -0.65626E-06 75 0.435E-03 0.161E-02
DAV: 36 -0.642719206335E+02 -0.27847E-04 -0.10574E-05 111 0.518E-03 0.251E-02
DAV: 37 -0.642719301826E+02 -0.95491E-05 -0.18177E-06 75 0.336E-03
24 F= -.64271930E+02 E0= -.63937408E+02 d E =-.101182E+01
BRION: g(F)= 0.374E+01 g(S)= 0.000E+00 retain N= 4 mean eig= 0.95
eig: 0.714 0.121 1.476 1.476
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.656833531804E+02 -0.14114E+01 -0.21282E+02 141 0.490E+01 0.105E+01
DAV: 2 -0.879216323555E+02 -0.22238E+02 -0.56080E+01 174 0.143E+01 0.408E+01
DAV: 3 -0.761332543214E+02 0.11788E+02 -0.16591E+01 186 0.720E+00 0.275E+01
DAV: 4 -0.737728946231E+02 0.23604E+01 -0.19497E+01 192 0.464E+00 0.417E+01
DAV: 5 -0.704568136990E+02 0.33161E+01 -0.12426E+01 141 0.241E+00 0.241E+01
DAV: 6 -0.683499883057E+02 0.21068E+01 -0.46151E+00 210 0.173E+00 0.181E+01
DAV: 7 -0.678614475799E+02 0.48854E+00 -0.22137E+00 201 0.104E+00 0.182E+01
DAV: 8 -0.673075784319E+02 0.55387E+00 -0.15754E+00 174 0.128E+00 0.155E+01
DAV: 9 -0.670515340528E+02 0.25604E+00 -0.17615E+00 201 0.909E-01 0.153E+01
DAV: 10 -0.667121683260E+02 0.33937E+00 -0.81995E-01 228 0.694E-01 0.130E+01
DAV: 11 -0.666372562855E+02 0.74912E-01 -0.14947E-01 165 0.319E-01 0.116E+01
DAV: 12 -0.665902942311E+02 0.46962E-01 -0.10758E+00 165 0.504E-01 0.120E+01
DAV: 13 -0.663960083651E+02 0.19429E+00 -0.13662E+00 204 0.760E-01 0.103E+01
DAV: 14 -0.663040465770E+02 0.91962E-01 -0.29604E-01 183 0.481E-01 0.752E+00
DAV: 15 -0.661033173269E+02 0.20073E+00 -0.88317E-01 210 0.626E-01 0.883E+00
DAV: 16 -0.663380486899E+02 -0.23473E+00 -0.19565E+00 201 0.734E-01 0.161E+01
DAV: 17 -0.661115467885E+02 0.22650E+00 -0.32941E-01 201 0.734E-01 0.127E+01
DAV: 18 -0.659166904346E+02 0.19486E+00 -0.37252E-01 201 0.415E-01 0.554E+00
DAV: 19 -0.659457387298E+02 -0.29048E-01 -0.37397E-01 207 0.423E-01 0.436E+00
DAV: 20 -0.659463087279E+02 -0.57000E-03 -0.17073E-01 216 0.323E-01 0.365E+00
DAV: 21 -0.659474631631E+02 -0.11544E-02 -0.16633E-01 201 0.272E-01 0.372E+00
DAV: 22 -0.659470781962E+02 0.38497E-03 -0.15457E-01 198 0.262E-01 0.396E+00
DAV: 23 -0.659636166701E+02 -0.16538E-01 -0.27560E-01 204 0.258E-01 0.505E+00
DAV: 24 -0.659335126310E+02 0.30104E-01 -0.17084E-01 171 0.251E-01 0.334E+00
DAV: 25 -0.659481463571E+02 -0.14634E-01 -0.68032E-02 207 0.208E-01 0.518E+00
DAV: 26 -0.659229419405E+02 0.25204E-01 -0.15239E-01 219 0.191E-01 0.152E+00
DAV: 27 -0.659339731700E+02 -0.11031E-01 -0.18918E-02 144 0.176E-01 0.130E+00
DAV: 28 -0.659313732233E+02 0.25999E-02 -0.26437E-02 219 0.118E-01 0.835E-01
DAV: 29 -0.659347358909E+02 -0.33627E-02 -0.56880E-03 141 0.109E-01 0.107E+00
DAV: 30 -0.659330843923E+02 0.16515E-02 -0.17275E-03 201 0.606E-02 0.111E+00
DAV: 31 -0.659329713792E+02 0.11301E-03 -0.26850E-03 210 0.451E-02 0.587E-01
DAV: 32 -0.659343146478E+02 -0.13433E-02 -0.54387E-03 192 0.494E-02 0.874E-01
DAV: 33 -0.659335724457E+02 0.74220E-03 -0.13427E-03 153 0.493E-02 0.589E-01
DAV: 34 -0.659333613538E+02 0.21109E-03 -0.11501E-03 210 0.290E-02 0.289E-01
DAV: 35 -0.659339229133E+02 -0.56156E-03 -0.49884E-04 135 0.295E-02 0.342E-01
DAV: 36 -0.659338338058E+02 0.89107E-04 -0.20290E-04 120 0.279E-02 0.206E-01
DAV: 37 -0.659339296267E+02 -0.95821E-04 -0.10670E-04 102 0.182E-02 0.215E-01
DAV: 38 -0.659339495689E+02 -0.19942E-04 -0.18310E-04 84 0.149E-02 0.962E-02
DAV: 39 -0.659340499513E+02 -0.10038E-03 -0.21785E-05 102 0.137E-02 0.969E-02
DAV: 40 -0.659340756521E+02 -0.25701E-04 -0.82272E-06 66 0.894E-03 0.721E-02
DAV: 41 -0.659341058696E+02 -0.30218E-04 -0.13581E-05 66 0.480E-03 0.346E-02
DAV: 42 -0.659341391803E+02 -0.33311E-04 -0.81392E-06 66 0.493E-03 0.168E-02
DAV: 43 -0.659341717890E+02 -0.32609E-04 -0.50129E-06 66 0.561E-03 0.273E-02
DAV: 44 -0.659341825463E+02 -0.10757E-04 -0.62536E-06 66 0.361E-03 0.255E-02
DAV: 45 -0.659341881234E+02 -0.55771E-05 -0.14539E-06 66 0.319E-03
25 F= -.65934188E+02 E0= -.65606397E+02 d E =-.166226E+01
BRION: g(F)= 0.444E+01 g(S)= 0.000E+00 retain N= 5 mean eig= 1.03
eig: 1.963 1.963 0.715 0.162 0.342
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.660448318618E+02 -0.11065E+00 -0.24664E+00 132 0.556E+00 0.222E+00
DAV: 2 -0.725615385513E+02 -0.65167E+01 -0.88146E+00 204 0.244E+00 0.430E+01
DAV: 3 -0.673978562799E+02 0.51637E+01 -0.60137E+00 186 0.210E+00 0.275E+01
DAV: 4 -0.662609248035E+02 0.11369E+01 -0.43437E+00 189 0.138E+00 0.168E+01
DAV: 5 -0.659515286975E+02 0.30940E+00 -0.88247E-01 150 0.943E-01 0.483E+00
DAV: 6 -0.660864844925E+02 -0.13496E+00 -0.48517E-01 216 0.624E-01 0.805E+00
DAV: 7 -0.660903746188E+02 -0.38901E-02 -0.63528E-01 216 0.571E-01 0.729E+00
DAV: 8 -0.660918284827E+02 -0.14539E-02 -0.73961E-01 204 0.553E-01 0.737E+00
DAV: 9 -0.660244124254E+02 0.67416E-01 -0.66160E-01 189 0.496E-01 0.364E+00
DAV: 10 -0.660302905030E+02 -0.58781E-02 -0.14876E-01 180 0.356E-01 0.187E+00
DAV: 11 -0.660388745040E+02 -0.85840E-02 -0.11544E-01 198 0.213E-01 0.214E+00
DAV: 12 -0.660315988018E+02 0.72757E-02 -0.63443E-02 198 0.159E-01 0.122E+00
DAV: 13 -0.660365053959E+02 -0.49066E-02 -0.46409E-02 216 0.140E-01 0.123E+00
DAV: 14 -0.660333488295E+02 0.31566E-02 -0.32123E-02 210 0.115E-01 0.717E-01
DAV: 15 -0.660329579758E+02 0.39085E-03 -0.71300E-03 168 0.810E-02 0.486E-01
DAV: 16 -0.660331633688E+02 -0.20539E-03 -0.49124E-03 192 0.601E-02 0.440E-01
DAV: 17 -0.660329611892E+02 0.20218E-03 -0.34025E-03 195 0.442E-02 0.251E-01
DAV: 18 -0.660334318741E+02 -0.47068E-03 -0.14006E-03 198 0.404E-02 0.320E-01
DAV: 19 -0.660334090044E+02 0.22870E-04 -0.21359E-03 198 0.375E-02 0.296E-01
DAV: 20 -0.660334223623E+02 -0.13358E-04 -0.15755E-03 189 0.354E-02 0.325E-01
DAV: 21 -0.660331549686E+02 0.26739E-03 -0.11673E-03 144 0.301E-02 0.190E-01
DAV: 22 -0.660332926603E+02 -0.13769E-03 -0.58727E-04 174 0.228E-02 0.187E-01
DAV: 23 -0.660332435167E+02 0.49144E-04 -0.58601E-04 138 0.204E-02 0.151E-01
DAV: 24 -0.660332421874E+02 0.13292E-05 -0.18009E-04 75 0.153E-02 0.111E-01
DAV: 25 -0.660332570412E+02 -0.14854E-04 -0.12848E-04 66 0.983E-03 0.103E-01
DAV: 26 -0.660332502465E+02 0.67947E-05 -0.57691E-05 66 0.857E-03
26 F= -.66033250E+02 E0= -.65706042E+02 d E =-.990621E-01
BRION: g(F)= 0.434E+01 g(S)= 0.000E+00 retain N= 6 mean eig= 4.36
eig: 21.432 1.742 1.742 0.136 0.725 0.391
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.590658125798E+02 0.69674E+01 -0.11421E+03 132 0.112E+02 0.266E+01
DAV: 2 -0.173913154712E+03 -0.11485E+03 -0.72022E+02 186 0.395E+01 0.608E+01
DAV: 3 -0.955042883856E+02 0.78409E+02 -0.70699E+01 162 0.183E+01 0.444E+01
DAV: 4 -0.793040905112E+02 0.16200E+02 -0.22578E+01 195 0.683E+00 0.332E+01
DAV: 5 -0.759282123504E+02 0.33759E+01 -0.27118E+01 171 0.596E+00 0.303E+01
DAV: 6 -0.703448029540E+02 0.55834E+01 -0.16009E+01 198 0.432E+00 0.281E+01
DAV: 7 -0.697399882556E+02 0.60481E+00 -0.95854E+00 210 0.258E+00 0.303E+01
DAV: 8 -0.675341704108E+02 0.22058E+01 -0.76883E+00 210 0.267E+00 0.206E+01
DAV: 9 -0.673329970811E+02 0.20117E+00 -0.55550E+00 201 0.159E+00 0.283E+01
DAV: 10 -0.655618065249E+02 0.17712E+01 -0.41200E+00 201 0.169E+00 0.174E+01
DAV: 11 -0.646142396795E+02 0.94757E+00 -0.32252E+00 192 0.189E+00 0.229E+01
DAV: 12 -0.646529234376E+02 -0.38684E-01 -0.62822E+00 237 0.153E+00 0.236E+01
DAV: 13 -0.645498580837E+02 0.10307E+00 -0.49204E+00 210 0.165E+00 0.164E+01
DAV: 14 -0.652009636592E+02 -0.65111E+00 -0.54437E+00 192 0.165E+00 0.202E+01
DAV: 15 -0.648784493544E+02 0.32251E+00 -0.13397E+00 219 0.980E-01 0.166E+01
DAV: 16 -0.649222515699E+02 -0.43802E-01 -0.34214E+00 225 0.149E+00 0.255E+01
DAV: 17 -0.652711874405E+02 -0.34894E+00 -0.38644E+00 228 0.140E+00 0.336E+01
DAV: 18 -0.643700234854E+02 0.90116E+00 -0.15799E+00 192 0.101E+00 0.219E+01
DAV: 19 -0.642570378530E+02 0.11299E+00 -0.28332E+00 210 0.920E-01 0.174E+01
DAV: 20 -0.644586316917E+02 -0.20159E+00 -0.14012E+00 219 0.851E-01 0.195E+01
DAV: 21 -0.644377767260E+02 0.20855E-01 -0.13577E+00 225 0.825E-01 0.236E+01
DAV: 22 -0.640274102544E+02 0.41037E+00 -0.12505E+00 219 0.820E-01 0.105E+01
DAV: 23 -0.641327534372E+02 -0.10534E+00 -0.87475E-01 198 0.717E-01 0.913E+00
DAV: 24 -0.641004434684E+02 0.32310E-01 -0.40004E-01 183 0.467E-01 0.749E+00
DAV: 25 -0.642105199065E+02 -0.11008E+00 -0.48310E-01 216 0.385E-01 0.126E+01
DAV: 26 -0.641622786681E+02 0.48241E-01 -0.15648E-01 228 0.379E-01 0.117E+01
DAV: 27 -0.641611767319E+02 0.11019E-02 -0.21129E-01 207 0.289E-01 0.128E+01
DAV: 28 -0.640795390857E+02 0.81638E-01 -0.33204E-01 219 0.340E-01 0.824E+00
DAV: 29 -0.640648482911E+02 0.14691E-01 -0.13021E-01 171 0.285E-01 0.555E+00
DAV: 30 -0.640615068609E+02 0.33414E-02 -0.60018E-02 219 0.212E-01 0.315E+00
DAV: 31 -0.640797664933E+02 -0.18260E-01 -0.38266E-02 216 0.192E-01 0.252E+00
DAV: 32 -0.641129903971E+02 -0.33224E-01 -0.87032E-02 210 0.229E-01 0.555E+00
DAV: 33 -0.641055414967E+02 0.74489E-02 -0.30374E-02 189 0.211E-01 0.669E+00
DAV: 34 -0.640890250283E+02 0.16516E-01 -0.22035E-02 219 0.129E-01 0.664E+00
DAV: 35 -0.640885144631E+02 0.51057E-03 -0.86994E-03 189 0.890E-02 0.651E+00
DAV: 36 -0.640692254736E+02 0.19289E-01 -0.22826E-02 228 0.916E-02 0.386E+00
DAV: 37 -0.640813629682E+02 -0.12137E-01 -0.83474E-03 192 0.116E-01 0.284E+00
DAV: 38 -0.640962066661E+02 -0.14844E-01 -0.57884E-03 183 0.108E-01 0.386E+00
DAV: 39 -0.640898558436E+02 0.63508E-02 -0.16456E-03 171 0.628E-02 0.365E+00
DAV: 40 -0.640837965028E+02 0.60593E-02 -0.47733E-03 210 0.443E-02 0.247E+00
DAV: 41 -0.640872861264E+02 -0.34896E-02 -0.59925E-03 207 0.659E-02 0.201E+00
DAV: 42 -0.640892365316E+02 -0.19504E-02 -0.27778E-03 132 0.828E-02 0.115E+00
DAV: 43 -0.640907010675E+02 -0.14645E-02 -0.65322E-04 228 0.346E-02 0.686E-01
DAV: 44 -0.640917859730E+02 -0.10849E-02 -0.18934E-04 171 0.274E-02 0.443E-01
DAV: 45 -0.640923116851E+02 -0.52571E-03 -0.28337E-04 159 0.197E-02 0.172E-01
DAV: 46 -0.640926367638E+02 -0.32508E-03 -0.14588E-04 120 0.206E-02 0.103E-01
DAV: 47 -0.640927493542E+02 -0.11259E-03 -0.26017E-05 84 0.153E-02 0.402E-02
DAV: 48 -0.640927894820E+02 -0.40128E-04 -0.88930E-06 66 0.551E-03 0.545E-02
DAV: 49 -0.640928523539E+02 -0.62872E-04 -0.25664E-05 66 0.611E-03 0.425E-02
DAV: 50 -0.640928784322E+02 -0.26078E-04 -0.59684E-06 66 0.783E-03 0.242E-02
DAV: 51 -0.640929069829E+02 -0.28551E-04 -0.39984E-06 66 0.370E-03 0.348E-02
DAV: 52 -0.640929074221E+02 -0.43924E-06 -0.39566E-06 66 0.310E-03
27 F= -.64092907E+02 E0= -.63751284E+02 d E =0.194034E+01
BRION: g(F)= 0.384E+01 g(S)= 0.000E+00 retain N= 7 mean eig= 8.69
eig: 52.745 2.628 2.110 2.110 0.136 0.708 0.376
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640534448921E+02 0.39462E-01 -0.17675E+01 141 0.147E+01 0.317E+00
DAV: 2 -0.714327242802E+02 -0.73793E+01 -0.16195E+01 192 0.386E+00 0.349E+01
DAV: 3 -0.675356820541E+02 0.38970E+01 -0.70183E+00 222 0.235E+00 0.323E+01
DAV: 4 -0.656726850610E+02 0.18630E+01 -0.28866E+00 198 0.181E+00 0.219E+01
DAV: 5 -0.642809498571E+02 0.13917E+01 -0.28908E+00 186 0.138E+00 0.115E+01
DAV: 6 -0.643420169695E+02 -0.61067E-01 -0.14040E+00 222 0.935E-01 0.158E+01
DAV: 7 -0.641078780297E+02 0.23414E+00 -0.12790E+00 222 0.837E-01 0.884E+00
DAV: 8 -0.641911210619E+02 -0.83243E-01 -0.99852E-01 201 0.692E-01 0.115E+01
DAV: 9 -0.641040031266E+02 0.87118E-01 -0.79744E-01 225 0.676E-01 0.684E+00
DAV: 10 -0.640724153150E+02 0.31588E-01 -0.59642E-01 219 0.571E-01 0.454E+00
DAV: 11 -0.641005702370E+02 -0.28155E-01 -0.51183E-01 219 0.427E-01 0.554E+00
DAV: 12 -0.640753885900E+02 0.25182E-01 -0.39046E-01 219 0.336E-01 0.412E+00
DAV: 13 -0.640450371709E+02 0.30351E-01 -0.10463E-01 204 0.280E-01 0.162E+00
DAV: 14 -0.640610997924E+02 -0.16063E-01 -0.51365E-02 210 0.186E-01 0.156E+00
DAV: 15 -0.640631862377E+02 -0.20864E-02 -0.56387E-02 192 0.149E-01 0.152E+00
DAV: 16 -0.640616627041E+02 0.15235E-02 -0.39080E-02 210 0.163E-01 0.144E+00
DAV: 17 -0.640609633870E+02 0.69932E-03 -0.28722E-02 207 0.129E-01 0.155E+00
DAV: 18 -0.640601971964E+02 0.76619E-03 -0.25191E-02 222 0.891E-02 0.139E+00
DAV: 19 -0.640583410136E+02 0.18562E-02 -0.18779E-02 237 0.875E-02 0.683E-01
DAV: 20 -0.640593087654E+02 -0.96775E-03 -0.45023E-03 216 0.862E-02 0.599E-01
DAV: 21 -0.640593400388E+02 -0.31273E-04 -0.31453E-03 228 0.584E-02 0.434E-01
DAV: 22 -0.640595387338E+02 -0.19870E-03 -0.20686E-03 198 0.447E-02 0.383E-01
DAV: 23 -0.640596260223E+02 -0.87288E-04 -0.13464E-03 192 0.438E-02 0.345E-01
DAV: 24 -0.640596012967E+02 0.24726E-04 -0.13548E-03 180 0.339E-02 0.354E-01
DAV: 25 -0.640596217367E+02 -0.20440E-04 -0.70314E-04 192 0.322E-02 0.333E-01
DAV: 26 -0.640596164436E+02 0.52931E-05 -0.28498E-04 138 0.212E-02 0.225E-01
DAV: 27 -0.640595897799E+02 0.26664E-04 -0.20918E-04 75 0.147E-02 0.199E-01
DAV: 28 -0.640596142185E+02 -0.24439E-04 -0.21278E-04 75 0.136E-02 0.223E-01
DAV: 29 -0.640596024332E+02 0.11785E-04 -0.16314E-04 75 0.137E-02 0.213E-01
DAV: 30 -0.640596119796E+02 -0.95464E-05 -0.49733E-05 72 0.102E-02
28 F= -.64059612E+02 E0= -.63716934E+02 d E =0.332954E-01
BRION: g(F)= 0.375E+01 g(S)= 0.000E+00 retain N= 8 mean eig=32.98
eig: 255.008 2.980 2.980 1.644 0.696 0.212 0.282 0.063
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.640165340999E+02 0.43068E-01 -0.87482E-01 141 0.300E+00 0.608E-01
DAV: 2 -0.644404730179E+02 -0.42394E+00 -0.17315E+00 228 0.854E-01 0.186E+01
DAV: 3 -0.639814909024E+02 0.45898E+00 -0.16649E+00 228 0.778E-01 0.922E+00
DAV: 4 -0.640449219535E+02 -0.63431E-01 -0.92531E-01 216 0.637E-01 0.901E+00
DAV: 5 -0.639905317016E+02 0.54390E-01 -0.38745E-01 201 0.473E-01 0.320E+00
DAV: 6 -0.640199675862E+02 -0.29436E-01 -0.73068E-02 225 0.284E-01 0.325E+00
DAV: 7 -0.640403493331E+02 -0.20382E-01 -0.14607E-01 213 0.264E-01 0.459E+00
DAV: 8 -0.640297241357E+02 0.10625E-01 -0.16518E-01 210 0.254E-01 0.362E+00
DAV: 9 -0.640114946125E+02 0.18230E-01 -0.13467E-01 201 0.251E-01 0.178E+00
DAV: 10 -0.640143433281E+02 -0.28487E-02 -0.35088E-02 210 0.165E-01 0.760E-01
DAV: 11 -0.640190207587E+02 -0.46774E-02 -0.10961E-02 210 0.111E-01 0.989E-01
DAV: 12 -0.640174477449E+02 0.15730E-02 -0.71666E-03 189 0.887E-02 0.652E-01
DAV: 13 -0.640176719331E+02 -0.22419E-03 -0.10143E-02 207 0.733E-02 0.529E-01
DAV: 14 -0.640174265313E+02 0.24540E-03 -0.38385E-03 207 0.624E-02 0.345E-01
DAV: 15 -0.640174850727E+02 -0.58541E-04 -0.13259E-03 183 0.446E-02 0.279E-01
DAV: 16 -0.640175735791E+02 -0.88506E-04 -0.12778E-03 207 0.319E-02 0.248E-01
DAV: 17 -0.640175173024E+02 0.56277E-04 -0.11856E-03 183 0.261E-02 0.195E-01
DAV: 18 -0.640174421628E+02 0.75140E-04 -0.49272E-04 153 0.214E-02 0.995E-02
DAV: 19 -0.640175027618E+02 -0.60599E-04 -0.24602E-04 129 0.127E-02 0.126E-01
DAV: 20 -0.640174629733E+02 0.39788E-04 -0.17495E-04 108 0.118E-02 0.712E-02
DAV: 21 -0.640174700372E+02 -0.70639E-05 -0.57519E-05 75 0.770E-03
29 F= -.64017470E+02 E0= -.63674103E+02 d E =0.421419E-01
BRION: g(F)= 0.376E+01 g(S)= 0.000E+00 retain N= 9 mean eig=31.78
eig: 259.131 16.605 6.146 1.370 1.370 0.709 0.130 0.249 0.332
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.624749531043E+02 0.15425E+01 -0.23180E+02 132 0.487E+01 0.108E+01
DAV: 2 -0.811108987623E+02 -0.18636E+02 -0.83044E+01 192 0.156E+01 0.339E+01
DAV: 3 -0.803721570056E+02 0.73874E+00 -0.48967E+01 180 0.811E+00 0.464E+01
DAV: 4 -0.694613761596E+02 0.10911E+02 -0.88403E+00 201 0.395E+00 0.238E+01
DAV: 5 -0.659212803903E+02 0.35401E+01 -0.49289E+00 171 0.223E+00 0.298E+01
DAV: 6 -0.648561930467E+02 0.10651E+01 -0.67866E+00 228 0.162E+00 0.225E+01
DAV: 7 -0.643968027439E+02 0.45939E+00 -0.48931E+00 225 0.149E+00 0.201E+01
DAV: 8 -0.642401841761E+02 0.15662E+00 -0.29564E+00 228 0.152E+00 0.237E+01
DAV: 9 -0.637227929592E+02 0.51739E+00 -0.29446E+00 198 0.122E+00 0.149E+01
DAV: 10 -0.636613553787E+02 0.61438E-01 -0.38373E+00 192 0.987E-01 0.174E+01
DAV: 11 -0.633348212545E+02 0.32653E+00 -0.30942E+00 216 0.121E+00 0.124E+01
DAV: 12 -0.633824455944E+02 -0.47624E-01 -0.19491E+00 219 0.961E-01 0.166E+01
DAV: 13 -0.632383802137E+02 0.14407E+00 -0.15939E+00 198 0.848E-01 0.116E+01
DAV: 14 -0.631288704432E+02 0.10951E+00 -0.13043E+00 219 0.666E-01 0.516E+00
DAV: 15 -0.631490358129E+02 -0.20165E-01 -0.49213E-01 228 0.505E-01 0.498E+00
DAV: 16 -0.631717674492E+02 -0.22732E-01 -0.54566E-01 189 0.410E-01 0.521E+00
DAV: 17 -0.631836352379E+02 -0.11868E-01 -0.54601E-01 228 0.396E-01 0.489E+00
DAV: 18 -0.631946910787E+02 -0.11056E-01 -0.64801E-01 192 0.383E-01 0.680E+00
DAV: 19 -0.631447663487E+02 0.49925E-01 -0.43669E-01 201 0.383E-01 0.375E+00
DAV: 20 -0.631504774204E+02 -0.57111E-02 -0.37119E-01 192 0.321E-01 0.418E+00
DAV: 21 -0.631624983776E+02 -0.12021E-01 -0.20154E-01 183 0.229E-01 0.472E+00
DAV: 22 -0.631699813413E+02 -0.74830E-02 -0.16127E-01 201 0.234E-01 0.502E+00
DAV: 23 -0.631374245110E+02 0.32557E-01 -0.12386E-01 189 0.249E-01 0.275E+00
DAV: 24 -0.631441348192E+02 -0.67103E-02 -0.38405E-02 228 0.201E-01 0.213E+00
DAV: 25 -0.631446732176E+02 -0.53840E-03 -0.41391E-02 201 0.165E-01 0.157E+00
DAV: 26 -0.631406400901E+02 0.40331E-02 -0.26540E-02 192 0.140E-01 0.836E-01
DAV: 27 -0.631464782686E+02 -0.58382E-02 -0.21279E-02 219 0.128E-01 0.151E+00
DAV: 28 -0.631424879892E+02 0.39903E-02 -0.14005E-02 210 0.108E-01 0.532E-01
DAV: 29 -0.631441035808E+02 -0.16156E-02 -0.56697E-03 210 0.808E-02 0.699E-01
DAV: 30 -0.631435264827E+02 0.57710E-03 -0.42556E-03 210 0.567E-02 0.318E-01
DAV: 31 -0.631438907605E+02 -0.36428E-03 -0.17000E-03 210 0.476E-02 0.361E-01
DAV: 32 -0.631437200459E+02 0.17071E-03 -0.10146E-03 165 0.356E-02 0.238E-01
DAV: 33 -0.631441564966E+02 -0.43645E-03 -0.18048E-03 174 0.281E-02 0.486E-01
DAV: 34 -0.631439144723E+02 0.24202E-03 -0.14817E-03 192 0.353E-02 0.278E-01
DAV: 35 -0.631440565984E+02 -0.14213E-03 -0.67772E-04 129 0.302E-02 0.352E-01
DAV: 36 -0.631440574682E+02 -0.86979E-06 -0.12664E-04 111 0.230E-02 0.334E-01
DAV: 37 -0.631440296864E+02 0.27782E-04 -0.17719E-04 111 0.164E-02 0.112E-01
DAV: 38 -0.631441807539E+02 -0.15107E-03 -0.93299E-05 120 0.178E-02 0.858E-02
DAV: 39 -0.631442814168E+02 -0.10066E-03 -0.19020E-05 75 0.110E-02 0.121E-01
DAV: 40 -0.631443411886E+02 -0.59772E-04 -0.54608E-05 102 0.754E-03 0.330E-02
DAV: 41 -0.631443960461E+02 -0.54857E-04 -0.82988E-06 75 0.729E-03 0.313E-02
DAV: 42 -0.631444198097E+02 -0.23764E-04 -0.10656E-05 75 0.395E-03 0.462E-02
DAV: 43 -0.631444477622E+02 -0.27953E-04 -0.13063E-05 102 0.439E-03 0.474E-02
DAV: 44 -0.631445155166E+02 -0.67754E-04 -0.17168E-05 75 0.597E-03 0.352E-02
DAV: 45 -0.631445346216E+02 -0.19105E-04 -0.37388E-06 75 0.564E-03 0.333E-02
DAV: 46 -0.631445505672E+02 -0.15946E-04 -0.37893E-06 75 0.321E-03 0.156E-02
DAV: 47 -0.631445679408E+02 -0.17374E-04 -0.23862E-06 75 0.310E-03 0.855E-03
DAV: 48 -0.631445774954E+02 -0.95546E-05 -0.17627E-06 75 0.226E-03
30 F= -.63144577E+02 E0= -.62796610E+02 d E =0.872893E+00
BRION: g(F)= 0.376E+01 g(S)= 0.000E+00 retain N= 10 mean eig=36.40
eig: 333.228 15.727 7.610 3.682 1.181 1.181 0.707 0.159 0.263 0.263
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.575889705190E+02 0.55556E+01 -0.74876E+02 132 0.900E+01 0.228E+01
DAV: 2 -0.119179942135E+03 -0.61591E+02 -0.22214E+02 177 0.315E+01 0.568E+01
DAV: 3 -0.964780758227E+02 0.22702E+02 -0.10075E+02 177 0.138E+01 0.404E+01
DAV: 4 -0.783135615040E+02 0.18165E+02 -0.43512E+01 177 0.847E+00 0.335E+01
DAV: 5 -0.697336346253E+02 0.85799E+01 -0.17559E+01 189 0.373E+00 0.302E+01
DAV: 6 -0.676259509755E+02 0.21077E+01 -0.49696E+00 183 0.224E+00 0.253E+01
DAV: 7 -0.663148064769E+02 0.13111E+01 -0.10250E+01 207 0.188E+00 0.263E+01
DAV: 8 -0.652981942133E+02 0.10166E+01 -0.66209E+00 183 0.293E+00 0.307E+01
DAV: 9 -0.640336921738E+02 0.12645E+01 -0.98239E+00 207 0.234E+00 0.284E+01
DAV: 10 -0.622690675873E+02 0.17646E+01 -0.41919E+00 183 0.286E+00 0.221E+01
DAV: 11 -0.629122966888E+02 -0.64323E+00 -0.76286E+00 237 0.160E+00 0.274E+01
DAV: 12 -0.621899495882E+02 0.72235E+00 -0.67363E+00 180 0.251E+00 0.163E+01
DAV: 13 -0.619393769183E+02 0.25057E+00 -0.39953E+00 201 0.155E+00 0.180E+01
DAV: 14 -0.616109871117E+02 0.32839E+00 -0.30867E+00 207 0.133E+00 0.175E+01
DAV: 15 -0.614373088098E+02 0.17368E+00 -0.19482E+00 201 0.126E+00 0.125E+01
DAV: 16 -0.615426889496E+02 -0.10538E+00 -0.17965E+00 201 0.619E-01 0.142E+01
DAV: 17 -0.614661109688E+02 0.76578E-01 -0.26593E+00 201 0.129E+00 0.120E+01
DAV: 18 -0.613413752405E+02 0.12474E+00 -0.14349E+00 183 0.889E-01 0.775E+00
DAV: 19 -0.613161752784E+02 0.25200E-01 -0.87111E-01 219 0.579E-01 0.950E+00
DAV: 20 -0.613849846794E+02 -0.68809E-01 -0.57049E-01 201 0.434E-01 0.952E+00
DAV: 21 -0.614984491140E+02 -0.11346E+00 -0.97127E-01 201 0.511E-01 0.130E+01
DAV: 22 -0.613701629503E+02 0.12829E+00 -0.49904E-01 228 0.426E-01 0.110E+01
DAV: 23 -0.614470649572E+02 -0.76902E-01 -0.61953E-01 219 0.457E-01 0.118E+01
DAV: 24 -0.613102273570E+02 0.13684E+00 -0.69507E-01 237 0.527E-01 0.756E+00
DAV: 25 -0.612674288469E+02 0.42799E-01 -0.32860E-01 201 0.516E-01 0.549E+00
DAV: 26 -0.612722339650E+02 -0.48051E-02 -0.34177E-01 228 0.426E-01 0.719E+00
DAV: 27 -0.612637610632E+02 0.84729E-02 -0.37642E-01 219 0.361E-01 0.442E+00
DAV: 28 -0.612512905306E+02 0.12471E-01 -0.69515E-02 237 0.221E-01 0.295E+00
DAV: 29 -0.612635561039E+02 -0.12266E-01 -0.59818E-02 219 0.207E-01 0.365E+00
DAV: 30 -0.612844552198E+02 -0.20899E-01 -0.18097E-01 228 0.246E-01 0.541E+00
DAV: 31 -0.613064381870E+02 -0.21983E-01 -0.31939E-01 219 0.319E-01 0.737E+00
DAV: 32 -0.612442312690E+02 0.62207E-01 -0.18027E-01 210 0.278E-01 0.478E+00
DAV: 33 -0.612427373354E+02 0.14939E-02 -0.24819E-01 228 0.351E-01 0.366E+00
DAV: 34 -0.612713076046E+02 -0.28570E-01 -0.12854E-01 228 0.316E-01 0.347E+00
DAV: 35 -0.612669235191E+02 0.43841E-02 -0.38148E-02 219 0.205E-01 0.443E+00
DAV: 36 -0.612363789647E+02 0.30545E-01 -0.32477E-02 192 0.164E-01 0.231E+00
DAV: 37 -0.612562188172E+02 -0.19840E-01 -0.24134E-02 219 0.129E-01 0.290E+00
DAV: 38 -0.612453978158E+02 0.10821E-01 -0.14481E-02 174 0.113E-01 0.208E+00
DAV: 39 -0.612518604529E+02 -0.64626E-02 -0.45941E-03 219 0.101E-01 0.230E+00
DAV: 40 -0.612546744315E+02 -0.28140E-02 -0.25349E-03 174 0.718E-02 0.178E+00
DAV: 41 -0.612552710327E+02 -0.59660E-03 -0.12042E-03 192 0.462E-02 0.139E+00
DAV: 42 -0.612536584638E+02 0.16126E-02 -0.31898E-03 237 0.532E-02 0.479E-01
DAV: 43 -0.612570788401E+02 -0.34204E-02 -0.34375E-04 174 0.547E-02 0.679E-01
DAV: 44 -0.612567708267E+02 0.30801E-03 -0.13128E-03 210 0.296E-02 0.698E-01
DAV: 45 -0.612571998789E+02 -0.42905E-03 -0.48058E-04 174 0.360E-02 0.321E-01
DAV: 46 -0.612575600156E+02 -0.36014E-03 -0.33220E-05 120 0.209E-02 0.238E-01
DAV: 47 -0.612577153158E+02 -0.15530E-03 -0.25042E-05 84 0.130E-02 0.210E-01
DAV: 48 -0.612577073184E+02 0.79974E-05 -0.56288E-05 138 0.132E-02
31 F= -.61257707E+02 E0= -.60901420E+02 d E =0.188687E+01
BRION: g(F)= 0.347E+01 g(S)= 0.000E+00 retain N= 11 mean eig=43.90
eig: 397.441 64.086 8.469 6.358 2.704 1.055 1.055 0.680 0.492 0.492
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.611682994903E+02 0.89416E-01 -0.32759E+00 132 0.647E+00 0.926E-01
DAV: 2 -0.623511284081E+02 -0.11828E+01 -0.26310E+00 228 0.151E+00 0.246E+01
DAV: 3 -0.614078480645E+02 0.94328E+00 -0.22600E+00 201 0.102E+00 0.145E+01
DAV: 4 -0.611222486603E+02 0.28560E+00 -0.12831E+00 228 0.774E-01 0.676E+00
DAV: 5 -0.611664904789E+02 -0.44242E-01 -0.38576E-01 201 0.536E-01 0.477E+00
DAV: 6 -0.612178065744E+02 -0.51316E-01 -0.35486E-01 246 0.372E-01 0.619E+00
DAV: 7 -0.612031905457E+02 0.14616E-01 -0.29649E-01 210 0.413E-01 0.558E+00
DAV: 8 -0.611612934589E+02 0.41897E-01 -0.26151E-01 210 0.379E-01 0.261E+00
DAV: 9 -0.611725781057E+02 -0.11285E-01 -0.10565E-01 201 0.261E-01 0.184E+00
DAV: 10 -0.611776354380E+02 -0.50573E-02 -0.75058E-02 210 0.178E-01 0.202E+00
DAV: 11 -0.611717561881E+02 0.58792E-02 -0.82078E-02 210 0.135E-01 0.134E+00
DAV: 12 -0.611726053423E+02 -0.84915E-03 -0.21517E-02 192 0.121E-01 0.855E-01
DAV: 13 -0.611720505451E+02 0.55480E-03 -0.19826E-02 201 0.996E-02 0.704E-01
DAV: 14 -0.611716615735E+02 0.38897E-03 -0.64496E-03 201 0.857E-02 0.618E-01
DAV: 15 -0.611720013763E+02 -0.33980E-03 -0.49325E-03 210 0.697E-02 0.643E-01
DAV: 16 -0.611713974174E+02 0.60396E-03 -0.49617E-03 210 0.665E-02 0.394E-01
DAV: 17 -0.611718499499E+02 -0.45253E-03 -0.40822E-03 210 0.566E-02 0.460E-01
DAV: 18 -0.611713251005E+02 0.52485E-03 -0.22631E-03 210 0.554E-02 0.269E-01
DAV: 19 -0.611714941213E+02 -0.16902E-03 -0.12893E-03 201 0.384E-02 0.210E-01
DAV: 20 -0.611716264236E+02 -0.13230E-03 -0.97242E-04 219 0.272E-02 0.220E-01
DAV: 21 -0.611714786941E+02 0.14773E-03 -0.79577E-04 192 0.253E-02 0.133E-01
DAV: 22 -0.611715260891E+02 -0.47395E-04 -0.37492E-04 156 0.227E-02 0.106E-01
DAV: 23 -0.611715247430E+02 0.13462E-05 -0.18981E-04 120 0.153E-02 0.880E-02
DAV: 24 -0.611715391194E+02 -0.14376E-04 -0.67410E-05 84 0.115E-02 0.539E-02
DAV: 25 -0.611715517357E+02 -0.12616E-04 -0.52190E-05 75 0.686E-03 0.567E-02
DAV: 26 -0.611715590322E+02 -0.72965E-05 -0.23483E-05 75 0.606E-03
32 F= -.61171559E+02 E0= -.60814697E+02 d E =0.861483E-01
BRION: g(F)= 0.339E+01 g(S)= 0.000E+00 retain N= 12 mean eig=61.14
eig: 592.942115.741 12.084 4.791 2.921 2.180 0.705 0.705 0.680 0.435
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.609411433570E+02 0.23041E+00 -0.31238E+01 132 0.194E+01 0.179E+00
DAV: 2 -0.639790067864E+02 -0.30379E+01 -0.55647E+00 219 0.340E+00 0.334E+01
DAV: 3 -0.615279420291E+02 0.24511E+01 -0.27214E+00 177 0.144E+00 0.192E+01
DAV: 4 -0.611993808209E+02 0.32856E+00 -0.14304E+00 195 0.108E+00 0.136E+01
DAV: 5 -0.609823241030E+02 0.21706E+00 -0.11781E+00 192 0.790E-01 0.829E+00
DAV: 6 -0.612343141860E+02 -0.25199E+00 -0.96406E-01 228 0.743E-01 0.121E+01
DAV: 7 -0.611584256857E+02 0.75889E-01 -0.19522E+00 228 0.786E-01 0.118E+01
DAV: 8 -0.609544328973E+02 0.20399E+00 -0.92483E-01 216 0.635E-01 0.433E+00
DAV: 9 -0.610111676267E+02 -0.56735E-01 -0.28088E-01 210 0.378E-01 0.454E+00
DAV: 10 -0.609889730509E+02 0.22195E-01 -0.14586E-01 210 0.327E-01 0.321E+00
DAV: 11 -0.610051140865E+02 -0.16141E-01 -0.14349E-01 216 0.275E-01 0.352E+00
DAV: 12 -0.609904193997E+02 0.14695E-01 -0.12571E-01 210 0.280E-01 0.181E+00
DAV: 13 -0.609956946226E+02 -0.52752E-02 -0.63159E-02 183 0.219E-01 0.156E+00
DAV: 14 -0.609946024582E+02 0.10922E-02 -0.60186E-02 201 0.171E-01 0.145E+00
DAV: 15 -0.609928254520E+02 0.17770E-02 -0.24280E-02 228 0.121E-01 0.126E+00
DAV: 16 -0.609966400103E+02 -0.38146E-02 -0.34023E-02 228 0.129E-01 0.160E+00
DAV: 17 -0.609922004441E+02 0.44396E-02 -0.22724E-02 201 0.120E-01 0.108E+00
DAV: 18 -0.609919269279E+02 0.27352E-03 -0.15290E-02 183 0.937E-02 0.541E-01
DAV: 19 -0.609939520427E+02 -0.20251E-02 -0.63824E-03 201 0.807E-02 0.637E-01
DAV: 20 -0.609931840827E+02 0.76796E-03 -0.57485E-03 201 0.636E-02 0.400E-01
DAV: 21 -0.609938637929E+02 -0.67971E-03 -0.41197E-03 210 0.512E-02 0.477E-01
DAV: 22 -0.609932831170E+02 0.58068E-03 -0.30189E-03 174 0.394E-02 0.224E-01
DAV: 23 -0.609934974150E+02 -0.21430E-03 -0.11609E-03 165 0.294E-02 0.256E-01
DAV: 24 -0.609933333025E+02 0.16411E-03 -0.62172E-04 174 0.249E-02 0.104E-01
DAV: 25 -0.609934382069E+02 -0.10490E-03 -0.30064E-04 135 0.162E-02 0.137E-01
DAV: 26 -0.609933806076E+02 0.57599E-04 -0.27179E-04 138 0.153E-02 0.598E-02
DAV: 27 -0.609934366404E+02 -0.56033E-04 -0.13486E-04 84 0.108E-02 0.936E-02
DAV: 28 -0.609934211766E+02 0.15464E-04 -0.10143E-04 75 0.900E-03 0.434E-02
DAV: 29 -0.609934387827E+02 -0.17606E-04 -0.47782E-05 99 0.668E-03 0.456E-02
DAV: 30 -0.609934500822E+02 -0.11300E-04 -0.14247E-06 102 0.573E-03 0.340E-02
DAV: 31 -0.609934550848E+02 -0.50025E-05 0.18206E-05 72 0.383E-03
33 F= -.60993455E+02 E0= -.60636187E+02 d E =0.178104E+00
BRION: g(F)= 0.323E+01 g(S)= 0.000E+00 retain N= 13 mean eig=70.03
eig: 746.417125.807 16.310 8.473 3.947 3.947 2.385 0.768 0.768 0.667
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.604809331106E+02 0.51252E+00 -0.12459E+02 132 0.393E+01 0.540E+00
DAV: 2 -0.723382376472E+02 -0.11857E+02 -0.30186E+01 228 0.899E+00 0.386E+01
DAV: 3 -0.660765879525E+02 0.62616E+01 -0.48906E+00 159 0.351E+00 0.225E+01
DAV: 4 -0.624234139205E+02 0.36532E+01 -0.65960E+00 204 0.280E+00 0.237E+01
DAV: 5 -0.613328582351E+02 0.10906E+01 -0.43858E+00 201 0.170E+00 0.186E+01
DAV: 6 -0.615404964307E+02 -0.20764E+00 -0.42992E+00 219 0.106E+00 0.139E+01
DAV: 7 -0.611892186503E+02 0.35128E+00 -0.24613E+00 201 0.126E+00 0.150E+01
DAV: 8 -0.609205467290E+02 0.26867E+00 -0.18595E+00 210 0.959E-01 0.137E+01
DAV: 9 -0.610373878472E+02 -0.11684E+00 -0.20973E+00 228 0.107E+00 0.152E+01
DAV: 10 -0.608088379742E+02 0.22855E+00 -0.17697E+00 228 0.101E+00 0.102E+01
DAV: 11 -0.608269667407E+02 -0.18129E-01 -0.10977E+00 201 0.795E-01 0.109E+01
DAV: 12 -0.606772776166E+02 0.14969E+00 -0.61007E-01 201 0.577E-01 0.338E+00
DAV: 13 -0.607649667061E+02 -0.87689E-01 -0.30044E-01 171 0.496E-01 0.608E+00
DAV: 14 -0.607134113594E+02 0.51555E-01 -0.27042E-01 210 0.340E-01 0.244E+00
DAV: 15 -0.607217603189E+02 -0.83490E-02 -0.10722E-01 198 0.263E-01 0.206E+00
DAV: 16 -0.607249448218E+02 -0.31845E-02 -0.81868E-02 219 0.191E-01 0.242E+00
DAV: 17 -0.607348239685E+02 -0.98791E-02 -0.12093E-01 228 0.211E-01 0.268E+00
DAV: 18 -0.607285218613E+02 0.63021E-02 -0.19869E-01 219 0.221E-01 0.271E+00
DAV: 19 -0.607361071363E+02 -0.75853E-02 -0.14423E-01 210 0.214E-01 0.327E+00
DAV: 20 -0.607197172480E+02 0.16390E-01 -0.73369E-02 210 0.199E-01 0.229E+00
DAV: 21 -0.607248332015E+02 -0.51160E-02 -0.65192E-02 210 0.191E-01 0.199E+00
DAV: 22 -0.607218798310E+02 0.29534E-02 -0.31065E-02 219 0.150E-01 0.189E+00
DAV: 23 -0.607202514287E+02 0.16284E-02 -0.13679E-02 207 0.117E-01 0.153E+00
DAV: 24 -0.607206489846E+02 -0.39756E-03 -0.74982E-03 210 0.890E-02 0.982E-01
DAV: 25 -0.607228164537E+02 -0.21675E-02 -0.71432E-03 189 0.804E-02 0.790E-01
DAV: 26 -0.607221538224E+02 0.66263E-03 -0.64118E-03 210 0.680E-02 0.575E-01
DAV: 27 -0.607224126010E+02 -0.25878E-03 -0.45989E-03 180 0.574E-02 0.516E-01
DAV: 28 -0.607226773198E+02 -0.26472E-03 -0.51733E-03 174 0.557E-02 0.414E-01
DAV: 29 -0.607227169509E+02 -0.39631E-04 -0.28346E-03 192 0.460E-02 0.512E-01
DAV: 30 -0.607225872520E+02 0.12970E-03 -0.95511E-04 174 0.466E-02 0.582E-01
DAV: 31 -0.607220644037E+02 0.52285E-03 -0.54170E-04 147 0.284E-02 0.287E-01
DAV: 32 -0.607223726007E+02 -0.30820E-03 -0.38324E-04 201 0.245E-02 0.101E-01
DAV: 33 -0.607226492803E+02 -0.27668E-03 -0.24644E-04 156 0.275E-02 0.126E-01
DAV: 34 -0.607226409867E+02 0.82936E-05 -0.23151E-04 156 0.123E-02 0.105E-01
DAV: 35 -0.607226703247E+02 -0.29338E-04 -0.22617E-05 129 0.103E-02 0.925E-02
DAV: 36 -0.607227018408E+02 -0.31516E-04 -0.41995E-05 75 0.605E-03 0.114E-01
DAV: 37 -0.607227160817E+02 -0.14241E-04 -0.27228E-05 75 0.557E-03 0.112E-01
DAV: 38 -0.607227450695E+02 -0.28988E-04 -0.14176E-05 102 0.577E-03 0.524E-02
DAV: 39 -0.607227785083E+02 -0.33439E-04 -0.50417E-06 75 0.560E-03 0.176E-02
DAV: 40 -0.607228126192E+02 -0.34111E-04 -0.80052E-06 102 0.504E-03 0.228E-02
DAV: 41 -0.607228264889E+02 -0.13870E-04 0.31464E-07 75 0.310E-03 0.789E-03
DAV: 42 -0.607228434730E+02 -0.16984E-04 -0.30332E-06 93 0.293E-03 0.900E-03
DAV: 43 -0.607228622244E+02 -0.18751E-04 -0.13142E-06 75 0.309E-03 0.129E-02
DAV: 44 -0.607228702861E+02 -0.80616E-05 -0.23064E-07 75 0.249E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
34 F= -.60722870E+02 E0= -.60367910E+02 d E =0.270585E+00
BRION: g(F)= 0.296E+01 g(S)= 0.000E+00 retain N= 14 mean eig=74.11
eig: 813.654129.099 57.047 16.776 9.456 3.443 3.443 1.256 1.256 0.668
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.610215632455E+02 -0.29870E+00 -0.57105E+01 132 0.261E+01 0.496E+00
DAV: 2 -0.738469171033E+02 -0.12825E+02 -0.32262E+01 237 0.748E+00 0.390E+01
DAV: 3 -0.648843550108E+02 0.89626E+01 -0.11073E+01 195 0.358E+00 0.219E+01
DAV: 4 -0.629936887488E+02 0.18907E+01 -0.67519E+00 189 0.273E+00 0.315E+01
DAV: 5 -0.622140193803E+02 0.77967E+00 -0.31495E+00 201 0.126E+00 0.178E+01
DAV: 6 -0.618779202958E+02 0.33610E+00 -0.35837E+00 207 0.145E+00 0.171E+01
DAV: 7 -0.615418587346E+02 0.33606E+00 -0.19017E+00 201 0.112E+00 0.141E+01
DAV: 8 -0.612824645925E+02 0.25939E+00 -0.14424E+00 237 0.823E-01 0.122E+01
DAV: 9 -0.611102529335E+02 0.17221E+00 -0.14605E+00 237 0.819E-01 0.815E+00
DAV: 10 -0.611577448958E+02 -0.47492E-01 -0.14302E+00 237 0.865E-01 0.851E+00
DAV: 11 -0.611355267688E+02 0.22218E-01 -0.95698E-01 228 0.864E-01 0.781E+00
DAV: 12 -0.611269422264E+02 0.85845E-02 -0.63523E-01 228 0.634E-01 0.487E+00
DAV: 13 -0.611272886843E+02 -0.34646E-03 -0.58268E-01 219 0.431E-01 0.530E+00
DAV: 14 -0.610929040425E+02 0.34385E-01 -0.47927E-01 219 0.428E-01 0.405E+00
DAV: 15 -0.611094567225E+02 -0.16553E-01 -0.20905E-01 201 0.340E-01 0.423E+00
DAV: 16 -0.610827750855E+02 0.26682E-01 -0.21865E-01 228 0.257E-01 0.237E+00
DAV: 17 -0.610833664703E+02 -0.59138E-03 -0.91460E-02 210 0.173E-01 0.171E+00
DAV: 18 -0.610874080323E+02 -0.40416E-02 -0.31754E-02 201 0.126E-01 0.190E+00
DAV: 19 -0.610878172782E+02 -0.40925E-03 -0.43706E-02 210 0.140E-01 0.208E+00
DAV: 20 -0.610895911023E+02 -0.17738E-02 -0.37228E-02 219 0.134E-01 0.190E+00
DAV: 21 -0.610820728914E+02 0.75182E-02 -0.45516E-02 219 0.144E-01 0.994E-01
DAV: 22 -0.610867822389E+02 -0.47093E-02 -0.36713E-02 219 0.135E-01 0.930E-01
DAV: 23 -0.610861458923E+02 0.63635E-03 -0.17610E-02 210 0.123E-01 0.794E-01
DAV: 24 -0.610856797549E+02 0.46614E-03 -0.83072E-03 219 0.874E-02 0.628E-01
DAV: 25 -0.610859848074E+02 -0.30505E-03 -0.93647E-03 210 0.688E-02 0.650E-01
DAV: 26 -0.610854403987E+02 0.54441E-03 -0.30539E-03 201 0.664E-02 0.565E-01
DAV: 27 -0.610850219285E+02 0.41847E-03 -0.25781E-03 228 0.449E-02 0.361E-01
DAV: 28 -0.610854133612E+02 -0.39143E-03 -0.25310E-03 183 0.429E-02 0.279E-01
DAV: 29 -0.610858081946E+02 -0.39483E-03 -0.27782E-03 174 0.338E-02 0.521E-01
DAV: 30 -0.610849910558E+02 0.81714E-03 -0.82638E-04 183 0.390E-02 0.170E-01
DAV: 31 -0.610853408553E+02 -0.34980E-03 -0.80845E-05 165 0.255E-02 0.157E-01
DAV: 32 -0.610852981694E+02 0.42686E-04 0.33817E-05 129 0.178E-02 0.637E-02
DAV: 33 -0.610853386894E+02 -0.40520E-04 -0.12794E-07 84 0.845E-03 0.897E-02
DAV: 34 -0.610853391683E+02 -0.47888E-06 0.14261E-05 75 0.102E-02
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
35 F= -.61085339E+02 E0= -.60733638E+02 d E =-.362469E+00
BRION: g(F)= 0.317E+01 g(S)= 0.000E+00 retain N= 15 mean eig=83.80
eig: 955.246135.030 96.063 34.877 18.027 6.328 4.668 2.113 0.715 0.418
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.610051133825E+02 0.80225E-01 -0.15807E+01 132 0.123E+01 0.133E+00
DAV: 2 -0.620957355617E+02 -0.10906E+01 -0.37891E+00 228 0.183E+00 0.177E+01
DAV: 3 -0.615711314214E+02 0.52460E+00 -0.23191E+00 180 0.121E+00 0.220E+01
DAV: 4 -0.612769374724E+02 0.29419E+00 -0.18203E+00 189 0.750E-01 0.106E+01
DAV: 5 -0.611449982465E+02 0.13194E+00 -0.12037E+00 192 0.752E-01 0.103E+01
DAV: 6 -0.610242150828E+02 0.12078E+00 -0.62740E-01 189 0.533E-01 0.726E+00
DAV: 7 -0.610207155909E+02 0.34995E-02 -0.48323E-01 219 0.376E-01 0.469E+00
DAV: 8 -0.611176869600E+02 -0.96971E-01 -0.33217E-01 228 0.451E-01 0.648E+00
DAV: 9 -0.610827777497E+02 0.34909E-01 -0.62046E-01 201 0.430E-01 0.644E+00
DAV: 10 -0.610146570923E+02 0.68121E-01 -0.29646E-01 228 0.331E-01 0.187E+00
DAV: 11 -0.610372280244E+02 -0.22571E-01 -0.86678E-02 219 0.213E-01 0.252E+00
DAV: 12 -0.610308504763E+02 0.63775E-02 -0.10820E-01 219 0.183E-01 0.214E+00
DAV: 13 -0.610278051380E+02 0.30453E-02 -0.46911E-02 201 0.157E-01 0.153E+00
DAV: 14 -0.610285275330E+02 -0.72240E-03 -0.16866E-02 192 0.984E-02 0.145E+00
DAV: 15 -0.610277586408E+02 0.76889E-03 -0.31431E-02 201 0.102E-01 0.111E+00
DAV: 16 -0.610275394691E+02 0.21917E-03 -0.14733E-02 210 0.110E-01 0.791E-01
DAV: 17 -0.610280362936E+02 -0.49682E-03 -0.17251E-02 210 0.104E-01 0.719E-01
DAV: 18 -0.610276018984E+02 0.43440E-03 -0.97090E-03 192 0.920E-02 0.669E-01
DAV: 19 -0.610266708278E+02 0.93107E-03 -0.61938E-03 237 0.622E-02 0.373E-01
DAV: 20 -0.610271822152E+02 -0.51139E-03 -0.29495E-03 210 0.457E-02 0.396E-01
DAV: 21 -0.610269023584E+02 0.27986E-03 -0.13503E-03 192 0.450E-02 0.234E-01
DAV: 22 -0.610272272208E+02 -0.32486E-03 -0.11811E-03 219 0.362E-02 0.298E-01
DAV: 23 -0.610270355052E+02 0.19172E-03 -0.83187E-04 201 0.333E-02 0.152E-01
DAV: 24 -0.610271932098E+02 -0.15770E-03 -0.49971E-04 174 0.268E-02 0.195E-01
DAV: 25 -0.610270233555E+02 0.16985E-03 -0.27902E-04 165 0.221E-02 0.862E-02
DAV: 26 -0.610271313984E+02 -0.10804E-03 -0.14635E-04 129 0.123E-02 0.101E-01
DAV: 27 -0.610271242614E+02 0.71371E-05 -0.13327E-04 102 0.111E-02 0.621E-02
DAV: 28 -0.610271283590E+02 -0.40976E-05 -0.58321E-05 84 0.871E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
36 F= -.61027128E+02 E0= -.60674423E+02 d E =0.582108E-01
BRION: g(F)= 0.318E+01 g(S)= 0.000E+00 retain N= 15 mean eig=68.40
eig: 740.238110.628 91.374 26.448 26.448 16.261 6.738 0.766 0.454 0.454
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.256350432972E+02 0.86662E+02 -0.79284E+03 141 0.283E+02 0.669E+01
DAV: 2 -0.315964119606E+03 -0.34160E+03 -0.30398E+03 189 0.860E+01 0.653E+01
DAV: 3 -0.193792962099E+03 0.12217E+03 -0.60942E+02 165 0.626E+01 0.601E+01
DAV: 4 -0.153276498840E+03 0.40516E+02 -0.51028E+01 156 0.159E+01 0.522E+01
DAV: 5 -0.135787041344E+03 0.17489E+02 -0.18639E+01 174 0.610E+00 0.484E+01
DAV: 6 -0.107598464752E+03 0.28189E+02 -0.25058E+01 162 0.746E+00 0.395E+01
DAV: 7 -0.100422864335E+03 0.71756E+01 -0.98984E+00 156 0.298E+00 0.430E+01
DAV: 8 -0.835957724544E+02 0.16827E+02 -0.88818E+00 165 0.458E+00 0.362E+01
DAV: 9 -0.710273248744E+02 0.12568E+02 -0.79332E+00 153 0.405E+00 0.304E+01
DAV: 10 -0.679227352633E+02 0.31046E+01 -0.60856E+00 201 0.216E+00 0.365E+01
DAV: 11 -0.669343793897E+02 0.98836E+00 -0.55940E+00 144 0.104E+00 0.271E+01
DAV: 12 -0.641677732411E+02 0.27666E+01 -0.32576E+00 165 0.119E+00 0.286E+01
DAV: 13 -0.600685229696E+02 0.40993E+01 -0.57594E+00 177 0.182E+00 0.226E+01
DAV: 14 -0.600562683484E+02 0.12255E-01 -0.39739E+00 165 0.106E+00 0.240E+01
DAV: 15 -0.596168080512E+02 0.43946E+00 -0.18682E+00 165 0.922E-01 0.232E+01
DAV: 16 -0.586854709082E+02 0.93134E+00 -0.98257E+00 177 0.255E+00 0.317E+01
DAV: 17 -0.578160577427E+02 0.86941E+00 -0.13039E+00 150 0.117E+00 0.213E+01
DAV: 18 -0.589070636542E+02 -0.10910E+01 -0.38856E+00 183 0.193E+00 0.241E+01
DAV: 19 -0.596787541649E+02 -0.77169E+00 -0.84238E+00 165 0.207E+00 0.450E+01
DAV: 20 -0.583868809704E+02 0.12919E+01 -0.35422E+00 213 0.120E+00 0.411E+01
DAV: 21 -0.570863162283E+02 0.13006E+01 -0.43288E+00 180 0.240E+00 0.327E+01
DAV: 22 -0.564988447614E+02 0.58747E+00 -0.87770E-01 192 0.109E+00 0.302E+01
DAV: 23 -0.569494626359E+02 -0.45062E+00 -0.20918E+00 198 0.992E-01 0.348E+01
DAV: 24 -0.563333902369E+02 0.61607E+00 -0.33003E+00 201 0.163E+00 0.326E+01
DAV: 25 -0.564754865926E+02 -0.14210E+00 -0.21642E+00 210 0.104E+00 0.366E+01
DAV: 26 -0.555547693273E+02 0.92072E+00 -0.12946E+00 210 0.905E-01 0.197E+01
DAV: 27 -0.591013335747E+02 -0.35466E+01 -0.50482E+00 219 0.150E+00 0.412E+01
DAV: 28 -0.589483529726E+02 0.15298E+00 -0.10216E+00 162 0.154E+00 0.401E+01
DAV: 29 -0.592407314327E+02 -0.29238E+00 -0.91089E-01 237 0.675E-01 0.421E+01
DAV: 30 -0.602341029216E+02 -0.99337E+00 -0.17606E+00 183 0.123E+00 0.411E+01
DAV: 31 -0.602764127033E+02 -0.42310E-01 -0.17113E+00 228 0.102E+00 0.424E+01
DAV: 32 -0.598715025523E+02 0.40491E+00 -0.66899E-01 198 0.778E-01 0.389E+01
DAV: 33 -0.625545293190E+02 -0.26830E+01 -0.25336E+00 219 0.965E-01 0.540E+01
DAV: 34 -0.613445545989E+02 0.12100E+01 -0.53586E-01 219 0.713E-01 0.483E+01
DAV: 35 -0.605686741556E+02 0.77588E+00 -0.15257E+00 228 0.653E-01 0.407E+01
DAV: 36 -0.594821351179E+02 0.10865E+01 -0.11910E+00 207 0.753E-01 0.430E+01
DAV: 37 -0.580278341130E+02 0.14543E+01 -0.15392E+00 210 0.551E-01 0.337E+01
DAV: 38 -0.580461838489E+02 -0.18350E-01 -0.53073E-01 180 0.505E-01 0.356E+01
DAV: 39 -0.576840624496E+02 0.36212E+00 -0.24419E-01 210 0.339E-01 0.345E+01
DAV: 40 -0.565523167942E+02 0.11317E+01 -0.53425E-01 207 0.379E-01 0.298E+01
DAV: 41 -0.555552792686E+02 0.99704E+00 -0.12230E+00 219 0.615E-01 0.278E+01
DAV: 42 -0.553012456059E+02 0.25403E+00 -0.10253E+00 219 0.748E-01 0.260E+01
DAV: 43 -0.553937931177E+02 -0.92548E-01 -0.20663E-01 201 0.510E-01 0.259E+01
DAV: 44 -0.552822142224E+02 0.11158E+00 -0.84477E-01 219 0.238E-01 0.231E+01
DAV: 45 -0.549632500351E+02 0.31896E+00 -0.15158E-01 189 0.484E-01 0.222E+01
DAV: 46 -0.550036251817E+02 -0.40375E-01 -0.31255E-01 225 0.284E-01 0.228E+01
DAV: 47 -0.545475829554E+02 0.45604E+00 -0.14500E+00 228 0.797E-01 0.205E+01
DAV: 48 -0.547873748821E+02 -0.23979E+00 -0.83838E-01 228 0.111E+00 0.176E+01
DAV: 49 -0.550660510427E+02 -0.27868E+00 -0.18373E+00 237 0.869E-01 0.165E+01
DAV: 50 -0.551547605999E+02 -0.88710E-01 -0.14872E+00 198 0.155E+00 0.147E+01
DAV: 51 -0.551937793089E+02 -0.39019E-01 -0.10427E+00 228 0.762E-01 0.124E+01
DAV: 52 -0.552838611087E+02 -0.90082E-01 -0.15292E+00 219 0.110E+00 0.121E+01
DAV: 53 -0.553704944941E+02 -0.86633E-01 -0.79494E-01 225 0.793E-01 0.144E+01
DAV: 54 -0.553422885463E+02 0.28206E-01 -0.16201E-01 183 0.678E-01 0.129E+01
DAV: 55 -0.553061150621E+02 0.36173E-01 -0.43760E-01 228 0.336E-01 0.108E+01
DAV: 56 -0.552077631643E+02 0.98352E-01 -0.28505E-01 219 0.436E-01 0.561E+00
DAV: 57 -0.552351862107E+02 -0.27423E-01 -0.20325E-01 210 0.434E-01 0.628E+00
DAV: 58 -0.552499433674E+02 -0.14757E-01 -0.15499E-01 228 0.318E-01 0.840E+00
DAV: 59 -0.552035805107E+02 0.46363E-01 -0.23102E-01 210 0.274E-01 0.281E+00
DAV: 60 -0.552259432061E+02 -0.22363E-01 -0.17871E-02 228 0.181E-01 0.204E+00
DAV: 61 -0.552376624025E+02 -0.11719E-01 -0.89869E-03 219 0.153E-01 0.268E+00
DAV: 62 -0.552437935276E+02 -0.61311E-02 -0.18231E-02 210 0.120E-01 0.352E+00
DAV: 63 -0.552424269528E+02 0.13666E-02 -0.43598E-03 219 0.103E-01 0.272E+00
DAV: 64 -0.552384087175E+02 0.40182E-02 -0.18713E-02 228 0.868E-02 0.897E-01
DAV: 65 -0.552412278917E+02 -0.28192E-02 -0.55006E-03 192 0.867E-02 0.172E+00
DAV: 66 -0.552419083478E+02 -0.68046E-03 -0.87129E-04 210 0.523E-02 0.203E+00
DAV: 67 -0.552424410425E+02 -0.53269E-03 -0.78375E-04 210 0.423E-02 0.217E+00
DAV: 68 -0.552404081199E+02 0.20329E-02 -0.14512E-02 210 0.502E-02 0.932E-01
DAV: 69 -0.552423290522E+02 -0.19209E-02 -0.14918E-03 156 0.585E-02 0.111E+00
DAV: 70 -0.552430440640E+02 -0.71501E-03 -0.29040E-03 210 0.390E-02 0.986E-01
DAV: 71 -0.552431734878E+02 -0.12942E-03 -0.13726E-03 201 0.344E-02 0.962E-01
DAV: 72 -0.552428448289E+02 0.32866E-03 -0.11323E-03 228 0.231E-02 0.104E+00
DAV: 73 -0.552436880531E+02 -0.84322E-03 -0.10053E-03 192 0.281E-02 0.122E+00
DAV: 74 -0.552441381261E+02 -0.45007E-03 -0.67343E-04 183 0.230E-02 0.133E+00
DAV: 75 -0.552437949102E+02 0.34322E-03 -0.62810E-04 147 0.146E-02 0.124E+00
DAV: 76 -0.552439280990E+02 -0.13319E-03 -0.63320E-04 174 0.151E-02 0.119E+00
DAV: 77 -0.552435774848E+02 0.35061E-03 -0.57832E-04 147 0.143E-02 0.116E+00
DAV: 78 -0.552437301844E+02 -0.15270E-03 -0.52874E-04 102 0.132E-02 0.121E+00
DAV: 79 -0.552437123198E+02 0.17865E-04 -0.47135E-04 102 0.900E-03 0.120E+00
DAV: 80 -0.552436857184E+02 0.26601E-04 -0.44296E-04 93 0.633E-03 0.121E+00
DAV: 81 -0.552436813822E+02 0.43363E-05 -0.42647E-04 102 0.442E-03 0.123E+00
DAV: 82 -0.552437631695E+02 -0.81787E-04 -0.55106E-04 93 0.102E-02 0.136E+00
DAV: 83 -0.552437438649E+02 0.19305E-04 -0.43071E-04 75 0.104E-02 0.128E+00
DAV: 84 -0.552438821778E+02 -0.13831E-03 -0.37516E-04 75 0.577E-03 0.128E+00
DAV: 85 -0.552440242861E+02 -0.14211E-03 -0.36037E-04 75 0.565E-03 0.126E+00
DAV: 86 -0.552439797049E+02 0.44581E-04 -0.37991E-04 129 0.709E-03 0.124E+00
DAV: 87 -0.552442713317E+02 -0.29163E-03 -0.46469E-04 210 0.149E-02 0.129E+00
DAV: 88 -0.552436028837E+02 0.66845E-03 -0.32824E-04 156 0.137E-02 0.128E+00
DAV: 89 -0.552434185827E+02 0.18430E-03 -0.26529E-04 93 0.752E-03 0.127E+00
DAV: 90 -0.552433840022E+02 0.34580E-04 -0.24239E-04 75 0.330E-03 0.126E+00
DAV: 91 -0.552434179327E+02 -0.33930E-04 -0.22255E-04 75 0.246E-03 0.126E+00
DAV: 92 -0.552453066458E+02 -0.18887E-02 -0.27340E-02 210 0.149E-01 0.174E+00
DAV: 93 -0.552516462698E+02 -0.63396E-02 -0.11578E-02 201 0.162E-01 0.138E+00
DAV: 94 -0.552526014911E+02 -0.95522E-03 -0.29931E-03 228 0.843E-02 0.119E+00
DAV: 95 -0.552533530551E+02 -0.75156E-03 -0.91700E-04 201 0.565E-02 0.120E+00
DAV: 96 -0.552535503753E+02 -0.19732E-03 -0.47529E-04 219 0.266E-02 0.117E+00
DAV: 97 -0.552529151832E+02 0.63519E-03 -0.26043E-03 219 0.467E-02 0.109E+00
DAV: 98 -0.552532825597E+02 -0.36738E-03 -0.21902E-03 219 0.539E-02 0.998E-01
DAV: 99 -0.552535586013E+02 -0.27604E-03 -0.51014E-04 201 0.367E-02 0.955E-01
DAV: 100 -0.552535609374E+02 -0.23362E-05 -0.22891E-04 174 0.246E-02 0.893E-01
DAV: 101 -0.552539927135E+02 -0.43178E-03 -0.14050E-04 183 0.166E-02 0.912E-01
DAV: 102 -0.552539392313E+02 0.53482E-04 -0.17521E-04 201 0.146E-02 0.913E-01
DAV: 103 -0.552538973667E+02 0.41865E-04 -0.15561E-04 174 0.153E-02 0.893E-01
DAV: 104 -0.552542460968E+02 -0.34873E-03 -0.11672E-04 93 0.115E-02 0.926E-01
DAV: 105 -0.552546581390E+02 -0.41204E-03 -0.20071E-04 174 0.131E-02 0.946E-01
DAV: 106 -0.552550470246E+02 -0.38889E-03 -0.92611E-05 165 0.155E-02 0.945E-01
DAV: 107 -0.552551559724E+02 -0.10895E-03 -0.12651E-04 138 0.974E-03 0.947E-01
DAV: 108 -0.552552793191E+02 -0.12335E-03 -0.16317E-04 138 0.141E-02 0.929E-01
DAV: 109 -0.552555559666E+02 -0.27665E-03 -0.86055E-05 138 0.140E-02 0.946E-01
DAV: 110 -0.552555624336E+02 -0.64669E-05 -0.32688E-05 102 0.946E-03
37 F= -.55255562E+02 E0= -.54817546E+02 d E =0.577157E+01
BRION: g(F)= 0.274E+01 g(S)= 0.000E+00 retain N= 15 mean eig=40.32
eig: 267.870158.865 81.897 26.814 26.814 25.257 5.392 5.392 0.748 0.487
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.535649809280E+02 0.16906E+01 -0.28091E+02 141 0.580E+01 0.794E+00
DAV: 2 -0.883740844165E+02 -0.34809E+02 -0.61990E+01 210 0.130E+01 0.553E+01
DAV: 3 -0.645568154405E+02 0.23817E+02 -0.22624E+01 198 0.590E+00 0.396E+01
DAV: 4 -0.589977641598E+02 0.55591E+01 -0.94531E+00 198 0.509E+00 0.259E+01
DAV: 5 -0.554145055134E+02 0.35833E+01 -0.93984E+00 210 0.335E+00 0.351E+01
DAV: 6 -0.541084376072E+02 0.13061E+01 -0.39804E+00 189 0.248E+00 0.134E+01
DAV: 7 -0.557438960826E+02 -0.16355E+01 -0.50615E+00 228 0.172E+00 0.372E+01
DAV: 8 -0.542322613303E+02 0.15116E+01 -0.34485E+00 237 0.153E+00 0.167E+01
DAV: 9 -0.547227992850E+02 -0.49054E+00 -0.40241E+00 207 0.181E+00 0.213E+01
DAV: 10 -0.543594162059E+02 0.36338E+00 -0.24852E+00 228 0.128E+00 0.110E+01
DAV: 11 -0.543330970832E+02 0.26319E-01 -0.14457E+00 198 0.133E+00 0.142E+01
DAV: 12 -0.541995649095E+02 0.13353E+00 -0.76563E-01 228 0.750E-01 0.805E+00
DAV: 13 -0.542468526209E+02 -0.47288E-01 -0.48238E-01 228 0.641E-01 0.834E+00
DAV: 14 -0.541841591848E+02 0.62693E-01 -0.40495E-01 225 0.567E-01 0.491E+00
DAV: 15 -0.542622944557E+02 -0.78135E-01 -0.47961E-01 228 0.517E-01 0.827E+00
DAV: 16 -0.542400933057E+02 0.22201E-01 -0.66863E-01 225 0.531E-01 0.679E+00
DAV: 17 -0.542111099965E+02 0.28983E-01 -0.53116E-01 228 0.499E-01 0.522E+00
DAV: 18 -0.542243429644E+02 -0.13233E-01 -0.41146E-01 198 0.502E-01 0.624E+00
DAV: 19 -0.542411965183E+02 -0.16854E-01 -0.55608E-01 228 0.448E-01 0.516E+00
DAV: 20 -0.542107676573E+02 0.30429E-01 -0.27851E-01 174 0.415E-01 0.558E+00
DAV: 21 -0.542004961607E+02 0.10271E-01 -0.12832E-01 234 0.308E-01 0.430E+00
DAV: 22 -0.541879093550E+02 0.12587E-01 -0.69152E-02 219 0.265E-01 0.309E+00
DAV: 23 -0.541941604264E+02 -0.62511E-02 -0.68269E-02 228 0.206E-01 0.344E+00
DAV: 24 -0.541982769401E+02 -0.41165E-02 -0.10239E-01 216 0.216E-01 0.293E+00
DAV: 25 -0.541882353774E+02 0.10042E-01 -0.65775E-02 192 0.237E-01 0.187E+00
DAV: 26 -0.541902955696E+02 -0.20602E-02 -0.17534E-02 225 0.123E-01 0.169E+00
DAV: 27 -0.541978469618E+02 -0.75514E-02 -0.27740E-02 237 0.136E-01 0.230E+00
DAV: 28 -0.541927474592E+02 0.50995E-02 -0.23178E-02 219 0.139E-01 0.233E+00
DAV: 29 -0.541897618622E+02 0.29856E-02 -0.91701E-03 225 0.102E-01 0.151E+00
DAV: 30 -0.541903711973E+02 -0.60934E-03 -0.35438E-03 201 0.743E-02 0.864E-01
DAV: 31 -0.541917231065E+02 -0.13519E-02 -0.33579E-03 225 0.641E-02 0.542E-01
DAV: 32 -0.541934084226E+02 -0.16853E-02 -0.22393E-03 228 0.684E-02 0.844E-01
DAV: 33 -0.541929708071E+02 0.43762E-03 -0.17740E-03 180 0.570E-02 0.460E-01
DAV: 34 -0.541930757157E+02 -0.10491E-03 -0.10994E-03 210 0.305E-02 0.233E-01
DAV: 35 -0.541932928823E+02 -0.21717E-03 -0.51474E-04 192 0.342E-02 0.209E-01
DAV: 36 -0.541932406789E+02 0.52203E-04 -0.23724E-04 192 0.238E-02 0.153E-01
DAV: 37 -0.541933154134E+02 -0.74734E-04 -0.22465E-04 174 0.174E-02 0.105E-01
DAV: 38 -0.541933595222E+02 -0.44109E-04 -0.15076E-04 147 0.172E-02 0.964E-02
DAV: 39 -0.541933705098E+02 -0.10988E-04 -0.79347E-05 120 0.101E-02 0.821E-02
DAV: 40 -0.541934253006E+02 -0.54791E-04 -0.19697E-05 75 0.111E-02 0.481E-02
DAV: 41 -0.541934609160E+02 -0.35615E-04 -0.15593E-05 75 0.648E-03 0.278E-02
DAV: 42 -0.541934975106E+02 -0.36595E-04 -0.91205E-06 75 0.606E-03 0.337E-02
DAV: 43 -0.541935391592E+02 -0.41649E-04 -0.10185E-05 75 0.586E-03 0.513E-02
DAV: 44 -0.541935745861E+02 -0.35427E-04 -0.15699E-05 75 0.597E-03 0.158E-02
DAV: 45 -0.541935848976E+02 -0.10312E-04 -0.51766E-06 75 0.555E-03 0.181E-02
DAV: 46 -0.541935888302E+02 -0.39326E-05 -0.33410E-06 75 0.276E-03
38 F= -.54193589E+02 E0= -.53740105E+02 d E =0.106197E+01
BRION: g(F)= 0.363E+01 g(S)= 0.000E+00 retain N= 15 mean eig=36.79
eig: 250.362156.485 50.503 27.762 27.762 13.824 13.824 5.041 1.605 1.605
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.542419998164E+02 -0.48415E-01 -0.40534E+01 132 0.221E+01 0.234E+00
DAV: 2 -0.596427544220E+02 -0.54008E+01 -0.10895E+01 228 0.436E+00 0.354E+01
DAV: 3 -0.551732406520E+02 0.44695E+01 -0.55210E+00 180 0.232E+00 0.232E+01
DAV: 4 -0.543140469288E+02 0.85919E+00 -0.29295E+00 171 0.139E+00 0.241E+01
DAV: 5 -0.539030427625E+02 0.41100E+00 -0.10933E+00 192 0.901E-01 0.157E+01
DAV: 6 -0.540035010628E+02 -0.10046E+00 -0.21324E+00 210 0.573E-01 0.133E+01
DAV: 7 -0.542638337907E+02 -0.26033E+00 -0.40931E+00 174 0.277E+00 0.989E+00
DAV: 8 -0.542949501301E+02 -0.31116E-01 -0.11741E+00 219 0.106E+00 0.128E+01
DAV: 9 -0.542838324002E+02 0.11118E-01 -0.14925E+00 228 0.637E-01 0.939E+00
DAV: 10 -0.542632962867E+02 0.20536E-01 -0.64005E-01 228 0.523E-01 0.586E+00
DAV: 11 -0.542380944337E+02 0.25202E-01 -0.45283E-01 210 0.557E-01 0.434E+00
DAV: 12 -0.542530403787E+02 -0.14946E-01 -0.25592E-01 228 0.376E-01 0.499E+00
DAV: 13 -0.542794032502E+02 -0.26363E-01 -0.26796E-01 207 0.470E-01 0.594E+00
DAV: 14 -0.542524766473E+02 0.26927E-01 -0.33444E-01 228 0.416E-01 0.499E+00
DAV: 15 -0.542595137855E+02 -0.70371E-02 -0.53683E-01 225 0.394E-01 0.436E+00
DAV: 16 -0.542740243137E+02 -0.14511E-01 -0.33242E-01 210 0.459E-01 0.348E+00
DAV: 17 -0.542976544690E+02 -0.23630E-01 -0.44479E-01 216 0.602E-01 0.295E+00
DAV: 18 -0.542991293937E+02 -0.14749E-02 -0.27600E-01 228 0.434E-01 0.314E+00
DAV: 19 -0.542895186457E+02 0.96107E-02 -0.11428E-01 210 0.382E-01 0.207E+00
DAV: 20 -0.542987462511E+02 -0.92276E-02 -0.89613E-02 228 0.161E-01 0.259E+00
DAV: 21 -0.542970482214E+02 0.16980E-02 -0.22134E-02 174 0.208E-01 0.244E+00
DAV: 22 -0.542975936854E+02 -0.54546E-03 -0.92758E-03 210 0.479E-02 0.248E+00
DAV: 23 -0.542978447619E+02 -0.25108E-03 -0.37338E-03 174 0.664E-02 0.247E+00
DAV: 24 -0.542980161028E+02 -0.17134E-03 -0.28221E-03 210 0.195E-02 0.245E+00
DAV: 25 -0.542986776665E+02 -0.66156E-03 -0.30293E-03 210 0.427E-02 0.246E+00
DAV: 26 -0.542988084522E+02 -0.13079E-03 -0.98630E-04 174 0.339E-02 0.246E+00
DAV: 27 -0.542988007697E+02 0.76825E-05 -0.48086E-04 183 0.200E-02 0.246E+00
DAV: 28 -0.542990090618E+02 -0.20829E-03 -0.82901E-04 210 0.134E-02 0.246E+00
DAV: 29 -0.542991805994E+02 -0.17154E-03 -0.13245E-03 210 0.254E-02 0.246E+00
DAV: 30 -0.542990626353E+02 0.11796E-03 -0.96124E-04 228 0.321E-02 0.244E+00
DAV: 31 -0.542993890616E+02 -0.32643E-03 -0.19760E-03 228 0.366E-02 0.241E+00
DAV: 32 -0.542993312358E+02 0.57826E-04 -0.10516E-03 210 0.401E-02 0.238E+00
DAV: 33 -0.542995936107E+02 -0.26237E-03 -0.38387E-03 228 0.392E-02 0.232E+00
DAV: 34 -0.543042846068E+02 -0.46910E-02 -0.13518E-02 228 0.846E-02 0.245E+00
DAV: 35 -0.543117697746E+02 -0.74852E-02 -0.16533E-02 228 0.130E-01 0.270E+00
DAV: 36 -0.543094129530E+02 0.23568E-02 -0.15415E-02 219 0.127E-01 0.255E+00
DAV: 37 -0.543040560101E+02 0.53569E-02 -0.13497E-02 228 0.106E-01 0.191E+00
DAV: 38 -0.543066246890E+02 -0.25687E-02 -0.80133E-03 192 0.108E-01 0.170E+00
DAV: 39 -0.543073406109E+02 -0.71592E-03 -0.47560E-03 210 0.627E-02 0.153E+00
DAV: 40 -0.543067582422E+02 0.58237E-03 -0.41889E-03 219 0.491E-02 0.122E+00
DAV: 41 -0.543067276921E+02 0.30550E-04 -0.31976E-03 219 0.513E-02 0.784E-01
DAV: 42 -0.543077588908E+02 -0.10312E-02 -0.29466E-03 228 0.547E-02 0.535E-01
DAV: 43 -0.543093300177E+02 -0.15711E-02 -0.39299E-03 228 0.694E-02 0.621E-01
DAV: 44 -0.543091923062E+02 0.13771E-03 -0.16163E-03 192 0.696E-02 0.649E-01
DAV: 45 -0.543092151724E+02 -0.22866E-04 -0.14336E-03 219 0.249E-02 0.711E-01
DAV: 46 -0.543091376534E+02 0.77519E-04 -0.84559E-04 165 0.315E-02 0.704E-01
DAV: 47 -0.543090594875E+02 0.78166E-04 -0.26028E-03 210 0.312E-02 0.640E-01
DAV: 48 -0.543088010184E+02 0.25847E-03 -0.40107E-03 219 0.562E-02 0.145E-01
DAV: 49 -0.543098282173E+02 -0.10272E-02 -0.70032E-04 165 0.565E-02 0.217E-01
DAV: 50 -0.543098104561E+02 0.17761E-04 -0.47457E-04 210 0.201E-02 0.235E-01
DAV: 51 -0.543098259812E+02 -0.15525E-04 -0.35710E-04 174 0.209E-02 0.236E-01
DAV: 52 -0.543098101525E+02 0.15829E-04 -0.28879E-04 129 0.110E-02 0.218E-01
DAV: 53 -0.543098618851E+02 -0.51733E-04 -0.25894E-04 129 0.103E-02 0.218E-01
DAV: 54 -0.543099115761E+02 -0.49691E-04 -0.22413E-04 129 0.737E-03 0.229E-01
DAV: 55 -0.543098432425E+02 0.68334E-04 -0.21484E-04 111 0.786E-03 0.166E-01
DAV: 56 -0.543098883189E+02 -0.45076E-04 -0.20338E-04 156 0.829E-03 0.144E-01
DAV: 57 -0.543099507115E+02 -0.62393E-04 -0.18111E-04 111 0.757E-03 0.175E-01
DAV: 58 -0.543099278362E+02 0.22875E-04 -0.16192E-04 102 0.806E-03 0.150E-01
DAV: 59 -0.543099474842E+02 -0.19648E-04 -0.11124E-04 84 0.546E-03 0.142E-01
DAV: 60 -0.543099513879E+02 -0.39037E-05 -0.99635E-05 75 0.344E-03
39 F= -.54309951E+02 E0= -.53859508E+02 d E =-.116363E+00
BRION: g(F)= 0.360E+01 g(S)= 0.000E+00 retain N= 15 mean eig=27.73
eig: 179.501111.674 51.870 24.363 24.363 7.731 7.731 2.352 1.558 1.558
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.511742246973E+02 0.31357E+01 -0.75103E+02 141 0.940E+01 0.124E+01
DAV: 2 -0.902873363648E+02 -0.39113E+02 -0.13681E+02 189 0.206E+01 0.535E+01
DAV: 3 -0.693320364092E+02 0.20955E+02 -0.40835E+01 198 0.908E+00 0.418E+01
DAV: 4 -0.601223852049E+02 0.92097E+01 -0.16861E+01 183 0.516E+00 0.269E+01
DAV: 5 -0.557415625978E+02 0.43808E+01 -0.13114E+01 195 0.326E+00 0.287E+01
DAV: 6 -0.565262169013E+02 -0.78465E+00 -0.10653E+01 186 0.267E+00 0.435E+01
DAV: 7 -0.552584665543E+02 0.12678E+01 -0.65451E+00 171 0.307E+00 0.255E+01
DAV: 8 -0.537789241769E+02 0.14795E+01 -0.28185E+00 210 0.197E+00 0.184E+01
DAV: 9 -0.536006692932E+02 0.17825E+00 -0.48673E-01 192 0.132E+00 0.147E+01
DAV: 10 -0.543547163804E+02 -0.75405E+00 -0.29117E+00 228 0.911E-01 0.253E+01
DAV: 11 -0.542440486814E+02 0.11067E+00 -0.39569E+00 171 0.194E+00 0.195E+01
DAV: 12 -0.538269306429E+02 0.41712E+00 -0.18842E+00 210 0.104E+00 0.173E+01
DAV: 13 -0.537728039279E+02 0.54127E-01 -0.18349E-01 216 0.497E-01 0.152E+01
DAV: 14 -0.537741824844E+02 -0.13786E-02 -0.92758E-02 228 0.295E-01 0.141E+01
DAV: 15 -0.544364128873E+02 -0.66223E+00 -0.32534E+00 198 0.130E+00 0.232E+01
DAV: 16 -0.539429490838E+02 0.49346E+00 -0.14011E+00 228 0.112E+00 0.982E+00
DAV: 17 -0.539413086841E+02 0.16404E-02 -0.98836E-01 219 0.811E-01 0.760E+00
DAV: 18 -0.539675083542E+02 -0.26200E-01 -0.81437E-01 225 0.694E-01 0.751E+00
DAV: 19 -0.539821343560E+02 -0.14626E-01 -0.63891E-01 210 0.627E-01 0.697E+00
DAV: 20 -0.541337571289E+02 -0.15162E+00 -0.58475E-01 225 0.575E-01 0.112E+01
DAV: 21 -0.541728332965E+02 -0.39076E-01 -0.12772E+00 219 0.817E-01 0.112E+01
DAV: 22 -0.541177310730E+02 0.55102E-01 -0.16496E+00 210 0.988E-01 0.119E+01
DAV: 23 -0.539913922436E+02 0.12634E+00 -0.74776E-01 210 0.928E-01 0.773E+00
DAV: 24 -0.539394078190E+02 0.51984E-01 -0.36194E-01 201 0.550E-01 0.447E+00
DAV: 25 -0.539629628536E+02 -0.23555E-01 -0.84631E-02 207 0.330E-01 0.354E+00
DAV: 26 -0.540015882855E+02 -0.38625E-01 -0.31228E-01 228 0.305E-01 0.550E+00
DAV: 27 -0.539801467415E+02 0.21442E-01 -0.12859E-01 189 0.372E-01 0.505E+00
DAV: 28 -0.539875043810E+02 -0.73576E-02 -0.18269E-01 228 0.244E-01 0.555E+00
DAV: 29 -0.539855606522E+02 0.19437E-02 -0.13556E-01 228 0.266E-01 0.522E+00
DAV: 30 -0.539663633024E+02 0.19197E-01 -0.11744E-01 219 0.284E-01 0.268E+00
DAV: 31 -0.539951309657E+02 -0.28768E-01 -0.96819E-02 228 0.278E-01 0.315E+00
DAV: 32 -0.539882473817E+02 0.68836E-02 -0.17158E-01 210 0.266E-01 0.330E+00
DAV: 33 -0.539896205407E+02 -0.13732E-02 -0.73239E-02 216 0.218E-01 0.320E+00
DAV: 34 -0.539874518386E+02 0.21687E-02 -0.11586E-01 201 0.192E-01 0.252E+00
DAV: 35 -0.539907108020E+02 -0.32590E-02 -0.38076E-02 198 0.189E-01 0.317E+00
DAV: 36 -0.539822570755E+02 0.84537E-02 -0.23541E-02 228 0.124E-01 0.156E+00
DAV: 37 -0.539860419181E+02 -0.37848E-02 -0.12413E-02 180 0.113E-01 0.120E+00
DAV: 38 -0.539887069475E+02 -0.26650E-02 -0.10656E-02 228 0.811E-02 0.104E+00
DAV: 39 -0.539896721327E+02 -0.96519E-03 -0.84870E-03 201 0.893E-02 0.814E-01
DAV: 40 -0.539906329870E+02 -0.96085E-03 -0.52827E-03 210 0.677E-02 0.590E-01
DAV: 41 -0.539922574439E+02 -0.16245E-02 -0.33154E-03 219 0.637E-02 0.652E-01
DAV: 42 -0.539929629072E+02 -0.70546E-03 -0.23241E-03 219 0.675E-02 0.600E-01
DAV: 43 -0.539931477916E+02 -0.18488E-03 -0.18865E-03 183 0.621E-02 0.485E-01
DAV: 44 -0.539933299779E+02 -0.18219E-03 -0.50701E-04 174 0.590E-02 0.638E-01
DAV: 45 -0.539929218713E+02 0.40811E-03 -0.27158E-04 192 0.255E-02 0.433E-01
DAV: 46 -0.539931163482E+02 -0.19448E-03 -0.23051E-04 192 0.188E-02 0.487E-01
DAV: 47 -0.539931072123E+02 0.91359E-05 -0.41574E-04 219 0.236E-02 0.326E-01
DAV: 48 -0.539934149332E+02 -0.30772E-03 -0.15666E-04 165 0.292E-02 0.255E-01
DAV: 49 -0.539936792615E+02 -0.26433E-03 -0.11922E-04 102 0.138E-02 0.201E-01
DAV: 50 -0.539939796530E+02 -0.30039E-03 -0.11249E-04 111 0.127E-02 0.146E-01
DAV: 51 -0.539943448500E+02 -0.36520E-03 -0.10688E-04 129 0.164E-02 0.135E-01
DAV: 52 -0.539944079392E+02 -0.63089E-04 -0.13654E-04 147 0.174E-02 0.510E-02
DAV: 53 -0.539945058754E+02 -0.97936E-04 -0.82711E-05 102 0.137E-02 0.529E-02
DAV: 54 -0.539945523533E+02 -0.46478E-04 -0.64959E-05 102 0.690E-03 0.245E-02
DAV: 55 -0.539945964961E+02 -0.44143E-04 -0.57784E-05 102 0.607E-03 0.153E-02
DAV: 56 -0.539946231135E+02 -0.26617E-04 -0.40633E-05 102 0.474E-03 0.121E-02
DAV: 57 -0.539946378439E+02 -0.14730E-04 -0.38268E-05 102 0.402E-03 0.176E-02
DAV: 58 -0.539946579500E+02 -0.20106E-04 -0.32716E-05 102 0.410E-03 0.127E-02
DAV: 59 -0.539946825158E+02 -0.24566E-04 -0.28789E-05 102 0.398E-03 0.110E-02
DAV: 60 -0.539946965517E+02 -0.14036E-04 -0.25633E-05 102 0.317E-03 0.109E-02
DAV: 61 -0.539947034830E+02 -0.69313E-05 -0.23265E-05 102 0.289E-03
40 F= -.53994703E+02 E0= -.53559269E+02 d E =0.315248E+00
BRION: g(F)= 0.389E+01 g(S)= 0.000E+00 retain N= 15 mean eig=20.33
eig: 134.388 83.984 27.960 27.960 7.606 7.606 4.663 4.663 1.778 1.626
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.458897454788E+02 0.81050E+01 -0.13637E+03 132 0.117E+02 0.335E+01
DAV: 2 -0.152412298898E+03 -0.10652E+03 -0.54459E+02 177 0.392E+01 0.531E+01
DAV: 3 -0.104097290268E+03 0.48315E+02 -0.11380E+02 150 0.202E+01 0.528E+01
DAV: 4 -0.892843771242E+02 0.14813E+02 -0.26029E+01 162 0.806E+00 0.457E+01
DAV: 5 -0.772207489206E+02 0.12064E+02 -0.27258E+01 174 0.493E+00 0.347E+01
DAV: 6 -0.708653577944E+02 0.63554E+01 -0.82481E+00 150 0.335E+00 0.359E+01
DAV: 7 -0.691122229408E+02 0.17531E+01 -0.31282E+00 174 0.128E+00 0.272E+01
DAV: 8 -0.677747394471E+02 0.13375E+01 -0.26973E+00 198 0.125E+00 0.275E+01
DAV: 9 -0.671039309221E+02 0.67081E+00 -0.85674E+00 210 0.211E+00 0.314E+01
DAV: 10 -0.629062067661E+02 0.41977E+01 -0.11142E+01 216 0.433E+00 0.283E+01
DAV: 11 -0.603898194623E+02 0.25164E+01 -0.15899E+00 189 0.172E+00 0.246E+01
DAV: 12 -0.599479366704E+02 0.44188E+00 -0.68467E-01 210 0.799E-01 0.182E+01
DAV: 13 -0.593677456903E+02 0.58019E+00 -0.28372E+00 198 0.121E+00 0.256E+01
DAV: 14 -0.580890012999E+02 0.12787E+01 -0.34458E+00 207 0.107E+00 0.188E+01
DAV: 15 -0.570687306318E+02 0.10203E+01 -0.34998E+00 210 0.124E+00 0.249E+01
DAV: 16 -0.560734931296E+02 0.99524E+00 -0.16419E+00 198 0.104E+00 0.280E+01
DAV: 17 -0.564926252185E+02 -0.41913E+00 -0.16856E+00 189 0.114E+00 0.340E+01
DAV: 18 -0.555816890304E+02 0.91094E+00 -0.47928E+00 204 0.124E+00 0.267E+01
DAV: 19 -0.552087018561E+02 0.37299E+00 -0.14741E+00 201 0.960E-01 0.158E+01
DAV: 20 -0.548481546721E+02 0.36055E+00 -0.13605E+00 207 0.706E-01 0.154E+01
DAV: 21 -0.553600120595E+02 -0.51186E+00 -0.16076E+00 219 0.102E+00 0.300E+01
DAV: 22 -0.546626827338E+02 0.69733E+00 -0.47417E+00 219 0.149E+00 0.162E+01
DAV: 23 -0.547334407938E+02 -0.70758E-01 -0.26640E+00 225 0.142E+00 0.207E+01
DAV: 24 -0.543933023291E+02 0.34014E+00 -0.82295E-01 201 0.967E-01 0.139E+01
DAV: 25 -0.544710261254E+02 -0.77724E-01 -0.58218E-01 216 0.378E-01 0.196E+01
DAV: 26 -0.543029384267E+02 0.16809E+00 -0.78943E-01 210 0.409E-01 0.102E+01
DAV: 27 -0.550257861842E+02 -0.72285E+00 -0.23631E+00 228 0.736E-01 0.290E+01
DAV: 28 -0.550387934509E+02 -0.13007E-01 -0.15241E+00 216 0.859E-01 0.287E+01
DAV: 29 -0.556785026768E+02 -0.63971E+00 -0.91924E-01 201 0.833E-01 0.273E+01
DAV: 30 -0.556485378480E+02 0.29965E-01 -0.13473E-01 207 0.422E-01 0.271E+01
DAV: 31 -0.553665329379E+02 0.28200E+00 -0.50788E-01 228 0.291E-01 0.276E+01
DAV: 32 -0.558160948880E+02 -0.44956E+00 -0.94010E-01 228 0.460E-01 0.289E+01
DAV: 33 -0.558356559937E+02 -0.19561E-01 -0.30380E-01 201 0.639E-01 0.285E+01
DAV: 34 -0.554094373543E+02 0.42622E+00 -0.98777E-02 228 0.278E-01 0.283E+01
DAV: 35 -0.548627376933E+02 0.54670E+00 -0.97258E-01 210 0.467E-01 0.270E+01
DAV: 36 -0.548094200974E+02 0.53318E-01 -0.39580E-01 201 0.472E-01 0.266E+01
DAV: 37 -0.546358586578E+02 0.17356E+00 -0.20534E-01 228 0.326E-01 0.246E+01
DAV: 38 -0.545026839828E+02 0.13317E+00 -0.11005E-01 201 0.316E-01 0.226E+01
DAV: 39 -0.545423318542E+02 -0.39648E-01 -0.52259E-03 198 0.130E-01 0.232E+01
DAV: 40 -0.543889451377E+02 0.15339E+00 -0.72225E-02 228 0.953E-02 0.203E+01
DAV: 41 -0.546783406932E+02 -0.28940E+00 -0.32313E-01 219 0.253E-01 0.259E+01
DAV: 42 -0.543670473925E+02 0.31129E+00 -0.23102E-01 228 0.271E-01 0.207E+01
DAV: 43 -0.543911240542E+02 -0.24077E-01 -0.15178E-02 183 0.223E-01 0.210E+01
DAV: 44 -0.543818523224E+02 0.92717E-02 -0.16975E-02 228 0.773E-02 0.207E+01
DAV: 45 -0.543729099382E+02 0.89424E-02 -0.11836E-02 174 0.141E-01 0.206E+01
DAV: 46 -0.543610362108E+02 0.11874E-01 -0.12351E-02 228 0.676E-02 0.204E+01
DAV: 47 -0.540626266240E+02 0.29841E+00 -0.76695E-01 228 0.296E-01 0.961E+00
DAV: 48 -0.541285751228E+02 -0.65948E-01 -0.20300E-01 165 0.647E-01 0.110E+01
DAV: 49 -0.541630465659E+02 -0.34471E-01 -0.18820E-01 228 0.227E-01 0.103E+01
DAV: 50 -0.541736884150E+02 -0.10642E-01 -0.77807E-01 228 0.506E-01 0.437E+00
DAV: 51 -0.541838323846E+02 -0.10144E-01 -0.22724E-01 192 0.748E-01 0.422E+00
DAV: 52 -0.544379965191E+02 -0.25416E+00 -0.10650E+00 228 0.423E-01 0.113E+01
DAV: 53 -0.543255244110E+02 0.11247E+00 -0.30148E-01 174 0.741E-01 0.988E+00
DAV: 54 -0.542378517800E+02 0.87673E-01 -0.19913E-01 225 0.322E-01 0.450E+00
DAV: 55 -0.542410680788E+02 -0.32163E-02 -0.20399E-01 192 0.402E-01 0.370E+00
DAV: 56 -0.542302963359E+02 0.10772E-01 -0.10659E-01 207 0.198E-01 0.261E+00
DAV: 57 -0.542355790777E+02 -0.52827E-02 -0.96350E-02 210 0.239E-01 0.257E+00
DAV: 58 -0.542309902817E+02 0.45888E-02 -0.22983E-02 171 0.195E-01 0.247E+00
DAV: 59 -0.542419317728E+02 -0.10941E-01 -0.10677E-02 228 0.102E-01 0.293E+00
DAV: 60 -0.542471428249E+02 -0.52111E-02 -0.50960E-03 201 0.879E-02 0.311E+00
DAV: 61 -0.542467269975E+02 0.41583E-03 -0.78449E-03 228 0.630E-02 0.278E+00
DAV: 62 -0.542501337032E+02 -0.34067E-02 -0.13123E-02 201 0.823E-02 0.295E+00
DAV: 63 -0.542481280889E+02 0.20056E-02 -0.43212E-03 192 0.759E-02 0.307E+00
DAV: 64 -0.542443473658E+02 0.37807E-02 -0.26314E-03 219 0.516E-02 0.279E+00
DAV: 65 -0.542414839682E+02 0.28634E-02 -0.42381E-03 228 0.519E-02 0.235E+00
DAV: 66 -0.542397585783E+02 0.17254E-02 -0.24146E-03 174 0.641E-02 0.201E+00
DAV: 67 -0.542397757007E+02 -0.17122E-04 -0.83885E-03 228 0.675E-02 0.143E+00
DAV: 68 -0.542442010543E+02 -0.44254E-02 -0.11707E-02 183 0.835E-02 0.127E+00
DAV: 69 -0.542484575428E+02 -0.42565E-02 -0.38475E-03 228 0.633E-02 0.205E+00
DAV: 70 -0.542486250202E+02 -0.16748E-03 -0.12795E-02 192 0.692E-02 0.584E-01
DAV: 71 -0.542500754542E+02 -0.14504E-02 -0.11995E-03 210 0.503E-02 0.600E-01
DAV: 72 -0.542500550593E+02 0.20395E-04 -0.86248E-04 201 0.325E-02 0.456E-01
DAV: 73 -0.542514485831E+02 -0.13935E-02 -0.94124E-04 183 0.297E-02 0.521E-01
DAV: 74 -0.542522882573E+02 -0.83967E-03 -0.72194E-04 165 0.203E-02 0.474E-01
DAV: 75 -0.542532561160E+02 -0.96786E-03 -0.67042E-04 165 0.171E-02 0.412E-01
DAV: 76 -0.542537043406E+02 -0.44822E-03 -0.64453E-04 102 0.109E-02 0.397E-01
DAV: 77 -0.542543219861E+02 -0.61765E-03 -0.10055E-03 210 0.219E-02 0.170E-01
DAV: 78 -0.542550019020E+02 -0.67992E-03 -0.74207E-04 183 0.288E-02 0.111E-01
DAV: 79 -0.542550702001E+02 -0.68298E-04 -0.54647E-04 174 0.147E-02 0.100E-01
DAV: 80 -0.542552561076E+02 -0.18591E-03 -0.48800E-04 111 0.123E-02 0.848E-02
DAV: 81 -0.542553562793E+02 -0.10017E-03 -0.44454E-04 102 0.860E-03 0.518E-02
DAV: 82 -0.542554370305E+02 -0.80751E-04 -0.40809E-04 102 0.762E-03 0.487E-02
DAV: 83 -0.542554846470E+02 -0.47616E-04 -0.36154E-04 102 0.688E-03 0.584E-02
DAV: 84 -0.542555397469E+02 -0.55100E-04 -0.31710E-04 102 0.680E-03 0.422E-02
DAV: 85 -0.542555932589E+02 -0.53512E-04 -0.27636E-04 102 0.623E-03 0.387E-02
DAV: 86 -0.542556248516E+02 -0.31593E-04 -0.24267E-04 102 0.515E-03 0.513E-02
DAV: 87 -0.542556336215E+02 -0.87699E-05 -0.22880E-04 102 0.448E-03 0.535E-02
DAV: 88 -0.542556751076E+02 -0.41486E-04 -0.18942E-04 93 0.648E-03 0.789E-02
DAV: 89 -0.542556945221E+02 -0.19415E-04 -0.16430E-04 102 0.369E-03 0.780E-02
DAV: 90 -0.542557006278E+02 -0.61056E-05 -0.14814E-04 102 0.354E-03 0.716E-02
DAV: 91 -0.542557303724E+02 -0.29745E-04 -0.13103E-04 102 0.344E-03 0.606E-02
DAV: 92 -0.542557441170E+02 -0.13745E-04 -0.10756E-04 102 0.372E-03 0.330E-02
DAV: 93 -0.542557839684E+02 -0.39851E-04 -0.96037E-05 93 0.541E-03 0.294E-02
DAV: 94 -0.542558151775E+02 -0.31209E-04 -0.77535E-05 102 0.504E-03 0.127E-02
DAV: 95 -0.542558285171E+02 -0.13340E-04 -0.58251E-05 93 0.425E-03 0.127E-02
DAV: 96 -0.542558344595E+02 -0.59423E-05 -0.47213E-05 75 0.278E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
41 F= -.54255834E+02 E0= -.53799632E+02 d E =-.261131E+00
BRION: g(F)= 0.331E+01 g(S)= 0.000E+00 retain N= 15 mean eig=21.28
eig: 149.474 84.278 27.099 27.099 7.358 7.358 4.737 4.737 2.085 2.085
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.435758851805E+02 0.10680E+02 -0.15468E+03 132 0.122E+02 0.348E+01
DAV: 2 -0.158612069348E+03 -0.11504E+03 -0.54422E+02 186 0.388E+01 0.622E+01
DAV: 3 -0.105012898362E+03 0.53599E+02 -0.12832E+02 156 0.220E+01 0.441E+01
DAV: 4 -0.892577623921E+02 0.15755E+02 -0.12262E+02 171 0.162E+01 0.416E+01
DAV: 5 -0.765667025133E+02 0.12691E+02 -0.14128E+01 204 0.600E+00 0.314E+01
DAV: 6 -0.709527219211E+02 0.56140E+01 -0.14587E+01 177 0.340E+00 0.302E+01
DAV: 7 -0.696830351751E+02 0.12697E+01 -0.82869E+00 201 0.282E+00 0.319E+01
DAV: 8 -0.662224785756E+02 0.34606E+01 -0.78091E+00 186 0.272E+00 0.343E+01
DAV: 9 -0.639324609134E+02 0.22900E+01 -0.52880E+00 174 0.167E+00 0.300E+01
DAV: 10 -0.622989474791E+02 0.16335E+01 -0.65673E+00 210 0.212E+00 0.351E+01
DAV: 11 -0.595878212123E+02 0.27111E+01 -0.57999E+00 195 0.187E+00 0.332E+01
DAV: 12 -0.592742226706E+02 0.31360E+00 -0.23259E+00 192 0.114E+00 0.231E+01
DAV: 13 -0.581608097580E+02 0.11134E+01 -0.58225E+00 189 0.164E+00 0.312E+01
DAV: 14 -0.563391775735E+02 0.18216E+01 -0.42281E+00 186 0.168E+00 0.229E+01
DAV: 15 -0.554020717193E+02 0.93711E+00 -0.33322E+00 210 0.161E+00 0.271E+01
DAV: 16 -0.557850744491E+02 -0.38300E+00 -0.54946E+00 207 0.151E+00 0.404E+01
DAV: 17 -0.563138691487E+02 -0.52879E+00 -0.10477E+01 210 0.168E+00 0.303E+01
DAV: 18 -0.562657778873E+02 0.48091E-01 -0.20094E+00 180 0.147E+00 0.177E+01
DAV: 19 -0.563047566254E+02 -0.38979E-01 -0.11820E+00 228 0.799E-01 0.148E+01
DAV: 20 -0.565862028790E+02 -0.28145E+00 -0.12265E+00 201 0.857E-01 0.170E+01
DAV: 21 -0.565542676095E+02 0.31935E-01 -0.17050E+00 216 0.768E-01 0.198E+01
DAV: 22 -0.559842356691E+02 0.57003E+00 -0.19728E+00 207 0.986E-01 0.156E+01
DAV: 23 -0.556329658766E+02 0.35127E+00 -0.15359E+00 216 0.101E+00 0.201E+01
DAV: 24 -0.550386593775E+02 0.59431E+00 -0.85569E-01 192 0.792E-01 0.163E+01
DAV: 25 -0.549257644389E+02 0.11289E+00 -0.41196E-01 228 0.432E-01 0.128E+01
DAV: 26 -0.547991537890E+02 0.12661E+00 -0.31316E-01 219 0.471E-01 0.119E+01
DAV: 27 -0.544611271340E+02 0.33803E+00 -0.36675E-01 228 0.501E-01 0.131E+01
DAV: 28 -0.548483081544E+02 -0.38718E+00 -0.57944E-01 198 0.697E-01 0.271E+01
DAV: 29 -0.546221604113E+02 0.22615E+00 -0.11521E-01 228 0.395E-01 0.246E+01
DAV: 30 -0.545880194009E+02 0.34141E-01 -0.11985E-01 198 0.326E-01 0.235E+01
DAV: 31 -0.550141180408E+02 -0.42610E+00 -0.44352E-01 228 0.277E-01 0.284E+01
DAV: 32 -0.550202297082E+02 -0.61117E-02 -0.23843E-01 216 0.345E-01 0.283E+01
DAV: 33 -0.549013740252E+02 0.11886E+00 -0.23625E-01 237 0.347E-01 0.280E+01
DAV: 34 -0.544854044264E+02 0.41597E+00 -0.40508E-01 225 0.353E-01 0.218E+01
DAV: 35 -0.542895750647E+02 0.19583E+00 -0.41845E-01 228 0.358E-01 0.137E+01
DAV: 36 -0.543880642516E+02 -0.98489E-01 -0.50701E-01 225 0.366E-01 0.176E+01
DAV: 37 -0.545394411214E+02 -0.15138E+00 -0.23683E-01 228 0.385E-01 0.221E+01
DAV: 38 -0.543985602121E+02 0.14088E+00 -0.69345E-02 192 0.353E-01 0.191E+01
DAV: 39 -0.546163401337E+02 -0.21778E+00 -0.23777E-01 228 0.205E-01 0.240E+01
DAV: 40 -0.545634278008E+02 0.52912E-01 -0.97808E-02 207 0.275E-01 0.232E+01
DAV: 41 -0.543463337094E+02 0.21709E+00 -0.16958E-01 201 0.176E-01 0.168E+01
DAV: 42 -0.541915175625E+02 0.15482E+00 -0.48854E-01 228 0.256E-01 0.522E+00
DAV: 43 -0.542360881983E+02 -0.44571E-01 -0.88775E-02 183 0.321E-01 0.342E+00
DAV: 44 -0.542422753670E+02 -0.61872E-02 -0.13189E-02 207 0.188E-01 0.275E+00
DAV: 45 -0.542445487631E+02 -0.22734E-02 -0.13059E-02 201 0.108E-01 0.305E+00
DAV: 46 -0.542393871769E+02 0.51616E-02 -0.28865E-02 207 0.928E-02 0.168E+00
DAV: 47 -0.542453528865E+02 -0.59657E-02 -0.14686E-02 201 0.110E-01 0.299E+00
DAV: 48 -0.542392098242E+02 0.61431E-02 -0.42924E-02 180 0.915E-02 0.137E+00
DAV: 49 -0.542413691294E+02 -0.21593E-02 0.84210E-04 192 0.681E-02 0.541E-01
DAV: 50 -0.542467974546E+02 -0.54283E-02 -0.21064E-02 198 0.545E-02 0.267E+00
DAV: 51 -0.542445916958E+02 0.22058E-02 0.20274E-03 147 0.620E-02 0.270E+00
DAV: 52 -0.542446193801E+02 -0.27684E-04 0.58806E-04 207 0.300E-02 0.278E+00
DAV: 53 -0.542399466962E+02 0.46727E-02 -0.75142E-03 192 0.372E-02 0.112E+00
DAV: 54 -0.542419808146E+02 -0.20341E-02 -0.14659E-03 144 0.394E-02 0.544E-01
DAV: 55 -0.542431586942E+02 -0.11779E-02 -0.12057E-03 192 0.260E-02 0.779E-01
DAV: 56 -0.542436217285E+02 -0.46303E-03 -0.10763E-03 165 0.208E-02 0.110E+00
DAV: 57 -0.542427192949E+02 0.90243E-03 -0.16641E-03 129 0.193E-02 0.287E-01
DAV: 58 -0.542432363012E+02 -0.51701E-03 -0.67286E-04 147 0.236E-02 0.191E-01
DAV: 59 -0.542433807938E+02 -0.14449E-03 -0.51314E-04 102 0.112E-02 0.180E-01
DAV: 60 -0.542437204035E+02 -0.33961E-03 -0.67747E-04 201 0.140E-02 0.612E-01
DAV: 61 -0.542436871319E+02 0.33272E-04 -0.30899E-04 138 0.148E-02 0.551E-01
DAV: 62 -0.542435685628E+02 0.11857E-03 -0.68991E-04 129 0.139E-02 0.512E-02
DAV: 63 -0.542438082274E+02 -0.23966E-03 -0.29488E-04 138 0.164E-02 0.223E-01
DAV: 64 -0.542438054287E+02 0.27987E-05 -0.18761E-04 102 0.822E-03 0.106E-01
DAV: 65 -0.542438585221E+02 -0.53093E-04 -0.14608E-04 102 0.514E-03 0.460E-02
DAV: 66 -0.542439222918E+02 -0.63770E-04 -0.11820E-04 111 0.583E-03 0.489E-02
DAV: 67 -0.542439704970E+02 -0.48205E-04 -0.97814E-05 102 0.444E-03 0.394E-02
DAV: 68 -0.542439996923E+02 -0.29195E-04 -0.80524E-05 102 0.440E-03 0.112E-02
DAV: 69 -0.542440230241E+02 -0.23332E-04 -0.64201E-05 102 0.357E-03 0.202E-02
DAV: 70 -0.542440465055E+02 -0.23481E-04 -0.54231E-05 102 0.347E-03 0.157E-02
DAV: 71 -0.542440612297E+02 -0.14724E-04 -0.43899E-05 102 0.313E-03 0.164E-02
DAV: 72 -0.542440738013E+02 -0.12572E-04 -0.32979E-05 99 0.288E-03 0.123E-02
DAV: 73 -0.542440822788E+02 -0.84775E-05 -0.78258E-05 102 0.230E-03
42 F= -.54244082E+02 E0= -.53780708E+02 d E =0.117522E-01
BRION: g(F)= 0.321E+01 g(S)= 0.000E+00 retain N= 15 mean eig=22.19
eig: 174.226 51.992 51.992 16.192 16.192 5.219 5.219 5.898 1.891 1.891
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.541407263548E+02 0.10335E+00 -0.33089E+01 141 0.175E+01 0.240E+00
DAV: 2 -0.570986143739E+02 -0.29579E+01 -0.65901E+00 192 0.320E+00 0.215E+01
DAV: 3 -0.570047445078E+02 0.93870E-01 -0.70595E+00 156 0.210E+00 0.331E+01
DAV: 4 -0.548472079144E+02 0.21575E+01 -0.37489E+00 189 0.138E+00 0.199E+01
DAV: 5 -0.542277043918E+02 0.61950E+00 -0.15977E+00 228 0.104E+00 0.118E+01
DAV: 6 -0.542068988530E+02 0.20806E-01 -0.83405E-01 228 0.680E-01 0.825E+00
DAV: 7 -0.542299283415E+02 -0.23029E-01 -0.76241E-01 228 0.562E-01 0.694E+00
DAV: 8 -0.543983938958E+02 -0.16847E+00 -0.10005E+00 228 0.720E-01 0.143E+01
DAV: 9 -0.543261423045E+02 0.72252E-01 -0.97604E-01 234 0.744E-01 0.109E+01
DAV: 10 -0.542127510315E+02 0.11339E+00 -0.66977E-01 219 0.566E-01 0.871E+00
DAV: 11 -0.541740851426E+02 0.38666E-01 -0.32799E-01 219 0.403E-01 0.443E+00
DAV: 12 -0.541964322749E+02 -0.22347E-01 -0.26048E-01 201 0.338E-01 0.349E+00
DAV: 13 -0.542050871226E+02 -0.86548E-02 -0.14008E-01 225 0.303E-01 0.522E+00
DAV: 14 -0.541869450630E+02 0.18142E-01 -0.69043E-02 228 0.231E-01 0.286E+00
DAV: 15 -0.541934008895E+02 -0.64558E-02 -0.90436E-02 216 0.206E-01 0.388E+00
DAV: 16 -0.541852167550E+02 0.81841E-02 -0.39540E-02 210 0.205E-01 0.230E+00
DAV: 17 -0.541869445239E+02 -0.17278E-02 -0.64212E-02 225 0.161E-01 0.161E+00
DAV: 18 -0.541884841070E+02 -0.15396E-02 -0.46914E-02 219 0.171E-01 0.188E+00
DAV: 19 -0.541888509133E+02 -0.36681E-03 -0.43586E-02 201 0.133E-01 0.173E+00
DAV: 20 -0.541859038554E+02 0.29471E-02 -0.47875E-02 201 0.152E-01 0.111E+00
DAV: 21 -0.541855734842E+02 0.33037E-03 -0.18074E-02 174 0.118E-01 0.906E-01
DAV: 22 -0.541861646561E+02 -0.59117E-03 -0.60391E-03 180 0.901E-02 0.952E-01
DAV: 23 -0.541856122241E+02 0.55243E-03 -0.72434E-03 201 0.692E-02 0.485E-01
DAV: 24 -0.541855319468E+02 0.80277E-04 -0.23675E-03 189 0.566E-02 0.545E-01
DAV: 25 -0.541859225225E+02 -0.39058E-03 -0.16525E-03 219 0.398E-02 0.702E-01
DAV: 26 -0.541855381186E+02 0.38440E-03 -0.17869E-03 180 0.328E-02 0.596E-01
DAV: 27 -0.541852642430E+02 0.27388E-03 -0.89118E-04 183 0.243E-02 0.254E-01
DAV: 28 -0.541854602702E+02 -0.19603E-03 -0.24627E-04 171 0.222E-02 0.249E-01
DAV: 29 -0.541854835535E+02 -0.23283E-04 -0.13773E-04 147 0.145E-02 0.158E-01
DAV: 30 -0.541854878490E+02 -0.42954E-05 -0.87433E-05 108 0.120E-02
43 F= -.54185488E+02 E0= -.53722134E+02 d E =0.585944E-01
BRION: g(F)= 0.390E+01 g(S)= 0.000E+00 retain N= 15 mean eig=18.62
eig: 142.829 48.900 27.668 18.669 18.669 6.084 4.412 4.412 4.298 1.028
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.439759098353E+02 0.10210E+02 -0.15756E+03 132 0.118E+02 0.337E+01
DAV: 2 -0.145506728804E+03 -0.10153E+03 -0.48273E+02 207 0.309E+01 0.532E+01
DAV: 3 -0.104476864509E+03 0.41030E+02 -0.22385E+02 189 0.222E+01 0.485E+01
DAV: 4 -0.917815693899E+02 0.12695E+02 -0.14894E+02 210 0.158E+01 0.380E+01
DAV: 5 -0.805924730805E+02 0.11189E+02 -0.40395E+01 192 0.875E+00 0.415E+01
DAV: 6 -0.732743425151E+02 0.73181E+01 -0.42366E+00 210 0.349E+00 0.313E+01
DAV: 7 -0.711922878122E+02 0.20821E+01 -0.28984E+00 201 0.169E+00 0.267E+01
DAV: 8 -0.716293732335E+02 -0.43709E+00 -0.96029E+00 210 0.222E+00 0.445E+01
DAV: 9 -0.674655713380E+02 0.41638E+01 -0.10224E+01 210 0.331E+00 0.312E+01
DAV: 10 -0.636372300213E+02 0.38283E+01 -0.78568E+00 192 0.308E+00 0.348E+01
DAV: 11 -0.614907675987E+02 0.21465E+01 -0.58522E+00 183 0.192E+00 0.231E+01
DAV: 12 -0.600041454942E+02 0.14866E+01 -0.41418E+00 210 0.195E+00 0.245E+01
DAV: 13 -0.586721559083E+02 0.13320E+01 -0.51945E+00 183 0.166E+00 0.259E+01
DAV: 14 -0.568986008037E+02 0.17736E+01 -0.23712E+00 192 0.126E+00 0.151E+01
DAV: 15 -0.566340325956E+02 0.26457E+00 -0.14183E+00 228 0.778E-01 0.197E+01
DAV: 16 -0.550785279278E+02 0.15555E+01 -0.26500E+00 189 0.137E+00 0.217E+01
DAV: 17 -0.539868212227E+02 0.10917E+01 -0.13169E+00 219 0.889E-01 0.153E+01
DAV: 18 -0.546452704172E+02 -0.65845E+00 -0.39526E+00 228 0.984E-01 0.283E+01
DAV: 19 -0.550637606735E+02 -0.41849E+00 -0.54713E+00 219 0.126E+00 0.203E+01
DAV: 20 -0.551167570544E+02 -0.52996E-01 -0.15225E+00 162 0.120E+00 0.176E+01
DAV: 21 -0.552373363860E+02 -0.12058E+00 -0.13958E+00 228 0.697E-01 0.147E+01
DAV: 22 -0.549524622061E+02 0.28487E+00 -0.18065E+00 201 0.791E-01 0.191E+01
DAV: 23 -0.540426959226E+02 0.90977E+00 -0.91381E-01 210 0.932E-01 0.118E+01
DAV: 24 -0.549942125473E+02 -0.95152E+00 -0.23740E+00 225 0.107E+00 0.280E+01
DAV: 25 -0.543490138513E+02 0.64520E+00 -0.53395E-01 186 0.780E-01 0.255E+01
DAV: 26 -0.538897882694E+02 0.45923E+00 -0.46692E-01 198 0.422E-01 0.134E+01
DAV: 27 -0.538637821707E+02 0.26006E-01 -0.41260E-01 219 0.361E-01 0.535E+00
DAV: 28 -0.544211580314E+02 -0.55738E+00 -0.12002E+00 228 0.560E-01 0.256E+01
DAV: 29 -0.541216283150E+02 0.29953E+00 -0.78936E-01 222 0.503E-01 0.185E+01
DAV: 30 -0.538763811925E+02 0.24525E+00 -0.63507E-01 189 0.544E-01 0.923E+00
DAV: 31 -0.538932979361E+02 -0.16917E-01 -0.19447E-01 210 0.367E-01 0.733E+00
DAV: 32 -0.542269139780E+02 -0.33362E+00 -0.59534E-01 225 0.414E-01 0.223E+01
DAV: 33 -0.543704228198E+02 -0.14351E+00 -0.21380E-01 201 0.357E-01 0.253E+01
DAV: 34 -0.542188928089E+02 0.15153E+00 -0.17069E-01 225 0.257E-01 0.234E+01
DAV: 35 -0.540840657607E+02 0.13483E+00 -0.11284E-01 210 0.224E-01 0.202E+01
DAV: 36 -0.538440570045E+02 0.24001E+00 -0.19933E-01 225 0.236E-01 0.743E+00
DAV: 37 -0.538690464730E+02 -0.24989E-01 -0.92028E-02 189 0.258E-01 0.368E+00
DAV: 38 -0.538879174126E+02 -0.18871E-01 -0.27395E-02 210 0.156E-01 0.406E+00
DAV: 39 -0.539705410460E+02 -0.82624E-01 -0.34362E-01 207 0.196E-01 0.123E+01
DAV: 40 -0.538738888833E+02 0.96652E-01 -0.94299E-02 228 0.169E-01 0.428E+00
DAV: 41 -0.538896679882E+02 -0.15779E-01 -0.38047E-02 219 0.146E-01 0.544E+00
DAV: 42 -0.538867338857E+02 0.29341E-02 -0.30217E-01 210 0.180E-01 0.433E+00
DAV: 43 -0.538788117661E+02 0.79221E-02 -0.37971E-02 165 0.188E-01 0.233E+00
DAV: 44 -0.538812850189E+02 -0.24733E-02 -0.28944E-02 207 0.131E-01 0.158E+00
DAV: 45 -0.538833950738E+02 -0.21101E-02 -0.84678E-03 201 0.106E-01 0.174E+00
DAV: 46 -0.538850847524E+02 -0.16897E-02 -0.18872E-02 216 0.813E-02 0.247E+00
DAV: 47 -0.538815717042E+02 0.35130E-02 -0.55614E-03 165 0.691E-02 0.145E+00
DAV: 48 -0.538817232621E+02 -0.15156E-03 -0.83089E-03 219 0.498E-02 0.557E-01
DAV: 49 -0.538829436229E+02 -0.12204E-02 -0.83821E-05 147 0.484E-02 0.282E-01
DAV: 50 -0.538830574687E+02 -0.11385E-03 0.13632E-04 192 0.185E-02 0.279E-01
DAV: 51 -0.538832080232E+02 -0.15055E-03 -0.92566E-05 183 0.167E-02 0.286E-01
DAV: 52 -0.538834930562E+02 -0.28503E-03 0.15986E-04 147 0.165E-02 0.519E-01
DAV: 53 -0.538832162480E+02 0.27681E-03 0.11397E-04 129 0.140E-02 0.545E-02
DAV: 54 -0.538839756733E+02 -0.75943E-03 -0.10372E-03 183 0.180E-02 0.854E-01
DAV: 55 -0.538833486199E+02 0.62705E-03 -0.28052E-03 156 0.273E-02 0.382E-01
DAV: 56 -0.538835692818E+02 -0.22066E-03 0.99760E-05 147 0.232E-02 0.165E-01
DAV: 57 -0.538835629504E+02 0.63314E-05 0.21076E-04 111 0.103E-02 0.293E-02
DAV: 58 -0.538835801020E+02 -0.17152E-04 0.22606E-04 75 0.446E-03 0.430E-02
DAV: 59 -0.538835721429E+02 0.79591E-05 0.22773E-04 75 0.255E-03 0.360E-02
DAV: 60 -0.538835572671E+02 0.14876E-04 0.22079E-04 75 0.181E-03 0.411E-02
DAV: 61 -0.538835222392E+02 0.35028E-04 0.23130E-04 75 0.169E-03 0.262E-02
DAV: 62 -0.538835561714E+02 -0.33932E-04 0.23831E-04 93 0.466E-03 0.777E-02
DAV: 63 -0.538835358705E+02 0.20301E-04 0.23582E-04 75 0.306E-03 0.712E-02
DAV: 64 -0.538835227323E+02 0.13138E-04 0.22539E-04 75 0.291E-03 0.283E-02
DAV: 65 -0.538835063776E+02 0.16355E-04 0.22497E-04 75 0.234E-03 0.169E-02
DAV: 66 -0.538834879115E+02 0.18466E-04 0.20222E-04 75 0.149E-03 0.144E-02
DAV: 67 -0.538834699385E+02 0.17973E-04 0.20199E-04 75 0.146E-03 0.175E-02
DAV: 68 -0.538834501317E+02 0.19807E-04 0.19627E-04 75 0.175E-03 0.131E-02
DAV: 69 -0.538834317466E+02 0.18385E-04 0.18937E-04 75 0.143E-03 0.173E-02
DAV: 70 -0.538834144631E+02 0.17284E-04 0.17360E-04 75 0.116E-03 0.207E-02
DAV: 71 -0.538833981422E+02 0.16321E-04 0.16171E-04 75 0.111E-03 0.250E-02
DAV: 72 -0.538833836313E+02 0.14511E-04 0.14242E-04 75 0.103E-03 0.286E-02
DAV: 73 -0.538833697536E+02 0.13878E-04 0.13397E-04 75 0.103E-03 0.317E-02
DAV: 74 -0.538833574480E+02 0.12306E-04 0.12224E-04 75 0.102E-03 0.337E-02
DAV: 75 -0.538833461969E+02 0.11251E-04 0.11162E-04 75 0.933E-04 0.360E-02
DAV: 76 -0.538833362588E+02 0.99381E-05 0.97515E-05 75 0.958E-04
44 F= -.53883336E+02 E0= -.53417626E+02 d E =0.302152E+00
BRION: g(F)= 0.358E+01 g(S)= 0.000E+00 retain N= 15 mean eig=17.66
eig: 85.937 51.544 51.544 30.232 19.293 9.022 4.637 4.637 3.802 1.104
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.537891894813E+02 0.94157E-01 -0.52130E+00 132 0.725E+00 0.128E+00
DAV: 2 -0.565547453526E+02 -0.27656E+01 -0.45276E+00 192 0.166E+00 0.365E+01
DAV: 3 -0.547515516438E+02 0.18032E+01 -0.24147E+00 165 0.117E+00 0.215E+01
DAV: 4 -0.537225848028E+02 0.10290E+01 -0.15195E+00 192 0.951E-01 0.988E+00
DAV: 5 -0.537859724053E+02 -0.63388E-01 -0.59027E-01 198 0.643E-01 0.644E+00
DAV: 6 -0.538819009748E+02 -0.95929E-01 -0.56523E-01 237 0.477E-01 0.110E+01
DAV: 7 -0.538538700333E+02 0.28031E-01 -0.94562E-01 228 0.472E-01 0.762E+00
DAV: 8 -0.538018023832E+02 0.52068E-01 -0.49249E-01 237 0.454E-01 0.447E+00
DAV: 9 -0.538433643384E+02 -0.41562E-01 -0.28114E-01 225 0.434E-01 0.746E+00
DAV: 10 -0.538208787154E+02 0.22486E-01 -0.21036E-01 201 0.480E-01 0.671E+00
DAV: 11 -0.537877308677E+02 0.33148E-01 -0.20223E-01 228 0.300E-01 0.223E+00
DAV: 12 -0.537951628458E+02 -0.74320E-02 -0.84566E-02 180 0.273E-01 0.174E+00
DAV: 13 -0.537991480777E+02 -0.39852E-02 -0.66851E-02 228 0.168E-01 0.174E+00
DAV: 14 -0.537961281242E+02 0.30200E-02 -0.54805E-02 219 0.167E-01 0.139E+00
DAV: 15 -0.537933531863E+02 0.27749E-02 -0.38995E-02 228 0.126E-01 0.897E-01
DAV: 16 -0.537935432828E+02 -0.19010E-03 -0.15364E-02 219 0.964E-02 0.670E-01
DAV: 17 -0.537940395903E+02 -0.49631E-03 -0.90256E-03 210 0.850E-02 0.624E-01
DAV: 18 -0.537945460331E+02 -0.50644E-03 -0.93425E-03 219 0.699E-02 0.693E-01
DAV: 19 -0.537935160274E+02 0.10300E-02 -0.62000E-03 219 0.661E-02 0.450E-01
DAV: 20 -0.537936591224E+02 -0.14309E-03 -0.38964E-03 219 0.554E-02 0.399E-01
DAV: 21 -0.537934147591E+02 0.24436E-03 -0.22155E-03 210 0.482E-02 0.246E-01
DAV: 22 -0.537935423866E+02 -0.12763E-03 -0.12091E-03 201 0.328E-02 0.201E-01
DAV: 23 -0.537935389097E+02 0.34769E-05 -0.10181E-03 210 0.266E-02 0.157E-01
DAV: 24 -0.537934915590E+02 0.47351E-04 -0.40561E-04 183 0.241E-02 0.931E-02
DAV: 25 -0.537934861625E+02 0.53964E-05 -0.20002E-04 183 0.166E-02 0.800E-02
DAV: 26 -0.537935146458E+02 -0.28483E-04 -0.16242E-04 147 0.126E-02 0.118E-01
DAV: 27 -0.537934766932E+02 0.37953E-04 -0.95884E-05 84 0.118E-02 0.734E-02
DAV: 28 -0.537934906429E+02 -0.13950E-04 -0.56515E-05 72 0.804E-03 0.844E-02
DAV: 29 -0.537934849815E+02 0.56613E-05 -0.57839E-05 102 0.749E-03
45 F= -.53793485E+02 E0= -.53326313E+02 d E =0.898513E-01
BRION: g(F)= 0.363E+01 g(S)= 0.000E+00 retain N= 15 mean eig=16.62
eig: 72.700 72.700 41.475 23.839 10.749 8.271 5.687 5.687 2.210 2.210
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.347545366108E+02 0.19039E+02 -0.25153E+03 132 0.156E+02 0.445E+01
DAV: 2 -0.195294199635E+03 -0.16054E+03 -0.96998E+02 204 0.489E+01 0.627E+01
DAV: 3 -0.116773321421E+03 0.78521E+02 -0.39360E+02 198 0.283E+01 0.459E+01
DAV: 4 -0.997100875204E+02 0.17063E+02 -0.12300E+02 183 0.184E+01 0.426E+01
DAV: 5 -0.847533936513E+02 0.14957E+02 -0.10130E+01 180 0.620E+00 0.363E+01
DAV: 6 -0.804328330906E+02 0.43206E+01 -0.15395E+01 174 0.336E+00 0.348E+01
DAV: 7 -0.790608361440E+02 0.13720E+01 -0.95783E+00 192 0.252E+00 0.384E+01
DAV: 8 -0.729136729965E+02 0.61472E+01 -0.16196E+01 210 0.362E+00 0.405E+01
DAV: 9 -0.671576036719E+02 0.57561E+01 -0.12393E+01 189 0.381E+00 0.434E+01
DAV: 10 -0.629328771088E+02 0.42247E+01 -0.13520E+01 225 0.309E+00 0.336E+01
DAV: 11 -0.604951263161E+02 0.24378E+01 -0.81679E+00 183 0.313E+00 0.229E+01
DAV: 12 -0.611120586610E+02 -0.61693E+00 -0.14643E+01 216 0.261E+00 0.251E+01
DAV: 13 -0.587918948832E+02 0.23202E+01 -0.11244E+01 189 0.366E+00 0.239E+01
DAV: 14 -0.573724100394E+02 0.14195E+01 -0.30759E+00 192 0.216E+00 0.309E+01
DAV: 15 -0.564913156734E+02 0.88109E+00 -0.52329E+00 219 0.160E+00 0.247E+01
DAV: 16 -0.557919911357E+02 0.69932E+00 -0.51197E+00 228 0.168E+00 0.336E+01
DAV: 17 -0.581122195009E+02 -0.23202E+01 -0.13847E+01 186 0.201E+00 0.235E+01
DAV: 18 -0.584357098240E+02 -0.32349E+00 -0.13933E+00 174 0.154E+00 0.212E+01
DAV: 19 -0.577314881885E+02 0.70422E+00 -0.26090E+00 189 0.116E+00 0.196E+01
DAV: 20 -0.579218531880E+02 -0.19036E+00 -0.19060E+00 228 0.939E-01 0.213E+01
DAV: 21 -0.576449002342E+02 0.27695E+00 -0.18336E+00 225 0.769E-01 0.182E+01
DAV: 22 -0.576017510519E+02 0.43149E-01 -0.73463E-01 210 0.627E-01 0.179E+01
DAV: 23 -0.571640255207E+02 0.43773E+00 -0.20008E+00 210 0.730E-01 0.196E+01
DAV: 24 -0.558254328191E+02 0.13386E+01 -0.27755E+00 207 0.973E-01 0.170E+01
DAV: 25 -0.553067051488E+02 0.51873E+00 -0.11937E+00 201 0.777E-01 0.152E+01
DAV: 26 -0.556737949790E+02 -0.36709E+00 -0.14080E+00 210 0.914E-01 0.338E+01
DAV: 27 -0.548619074272E+02 0.81189E+00 -0.79985E-01 228 0.646E-01 0.204E+01
DAV: 28 -0.549458187747E+02 -0.83911E-01 -0.11874E+00 219 0.864E-01 0.241E+01
DAV: 29 -0.557487923692E+02 -0.80297E+00 -0.10225E+00 201 0.843E-01 0.333E+01
DAV: 30 -0.553554840599E+02 0.39331E+00 -0.54966E-01 237 0.565E-01 0.304E+01
DAV: 31 -0.553283617850E+02 0.27122E-01 -0.19334E+00 198 0.618E-01 0.320E+01
DAV: 32 -0.550652999618E+02 0.26306E+00 -0.10821E+00 210 0.661E-01 0.262E+01
DAV: 33 -0.551814066056E+02 -0.11611E+00 -0.43579E-01 213 0.578E-01 0.261E+01
DAV: 34 -0.557007657102E+02 -0.51936E+00 -0.82306E-01 210 0.568E-01 0.313E+01
DAV: 35 -0.551034367350E+02 0.59733E+00 -0.51114E-01 216 0.456E-01 0.270E+01
DAV: 36 -0.548124589567E+02 0.29098E+00 -0.30677E-01 225 0.320E-01 0.200E+01
DAV: 37 -0.548606209985E+02 -0.48162E-01 -0.73195E-02 210 0.262E-01 0.208E+01
DAV: 38 -0.548348196733E+02 0.25801E-01 -0.10098E-01 225 0.197E-01 0.199E+01
DAV: 39 -0.547483926678E+02 0.86427E-01 -0.45428E-02 201 0.182E-01 0.169E+01
DAV: 40 -0.547196677914E+02 0.28725E-01 -0.11086E-01 228 0.140E-01 0.151E+01
DAV: 41 -0.546870476665E+02 0.32620E-01 -0.11717E-01 219 0.202E-01 0.133E+01
DAV: 42 -0.546359020525E+02 0.51146E-01 -0.20288E-01 216 0.222E-01 0.817E+00
DAV: 43 -0.546449702263E+02 -0.90682E-02 -0.83293E-02 216 0.208E-01 0.688E+00
DAV: 44 -0.546347262212E+02 0.10244E-01 -0.10384E-01 219 0.166E-01 0.531E+00
DAV: 45 -0.546349257818E+02 -0.19956E-03 -0.22866E-01 228 0.227E-01 0.446E+00
DAV: 46 -0.546542942246E+02 -0.19368E-01 -0.14136E-01 183 0.235E-01 0.594E+00
DAV: 47 -0.546373857912E+02 0.16908E-01 -0.30249E-01 210 0.198E-01 0.323E+00
DAV: 48 -0.546504993268E+02 -0.13114E-01 -0.12926E-02 171 0.168E-01 0.438E+00
DAV: 49 -0.546329753234E+02 0.17524E-01 -0.42870E-02 183 0.103E-01 0.603E-01
DAV: 50 -0.546384693390E+02 -0.54940E-02 -0.20251E-03 153 0.841E-02 0.454E-01
DAV: 51 -0.546397149272E+02 -0.12456E-02 -0.15436E-03 228 0.482E-02 0.584E-01
DAV: 52 -0.546395334283E+02 0.18150E-03 -0.83959E-04 144 0.321E-02 0.235E-01
DAV: 53 -0.546400266424E+02 -0.49321E-03 -0.18526E-04 156 0.207E-02 0.521E-01
DAV: 54 -0.546398171227E+02 0.20952E-03 -0.36147E-04 117 0.218E-02 0.165E-01
DAV: 55 -0.546400916808E+02 -0.27456E-03 -0.64779E-05 138 0.177E-02 0.151E-01
DAV: 56 -0.546402549601E+02 -0.16328E-03 -0.18121E-04 126 0.123E-02 0.275E-01
DAV: 57 -0.546402927568E+02 -0.37797E-04 -0.17662E-04 102 0.138E-02 0.158E-01
DAV: 58 -0.546404187067E+02 -0.12595E-03 -0.54167E-05 144 0.124E-02 0.376E-02
DAV: 59 -0.546404916359E+02 -0.72929E-04 -0.18860E-05 84 0.712E-03 0.825E-02
DAV: 60 -0.546405359561E+02 -0.44320E-04 -0.52904E-06 72 0.579E-03 0.856E-02
DAV: 61 -0.546405879120E+02 -0.51956E-04 -0.99191E-06 78 0.474E-03 0.119E-01
DAV: 62 -0.546405713178E+02 0.16594E-04 -0.57602E-05 66 0.487E-03 0.103E-01
DAV: 63 -0.546406182829E+02 -0.46965E-04 -0.26235E-05 84 0.753E-03 0.353E-02
DAV: 64 -0.546406358151E+02 -0.17532E-04 -0.10701E-05 66 0.416E-03 0.450E-02
DAV: 65 -0.546406422478E+02 -0.64327E-05 -0.28362E-06 66 0.319E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
46 F= -.54640642E+02 E0= -.54172785E+02 d E =-.847157E+00
BRION: g(F)= 0.308E+01 g(S)= 0.000E+00 retain N= 15 mean eig=22.34
eig: 88.684 88.684 59.600 59.600 12.666 6.845 6.845 3.707 3.707 1.455
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.288708641368E+02 0.25770E+02 -0.35854E+03 132 0.186E+02 0.424E+01
DAV: 2 -0.195344351964E+03 -0.16647E+03 -0.10576E+03 204 0.561E+01 0.599E+01
DAV: 3 -0.131046544828E+03 0.64298E+02 -0.26226E+02 183 0.330E+01 0.547E+01
DAV: 4 -0.108445381569E+03 0.22601E+02 -0.82316E+01 174 0.141E+01 0.424E+01
DAV: 5 -0.882729455373E+02 0.20172E+02 -0.24743E+01 141 0.712E+00 0.391E+01
DAV: 6 -0.849022520355E+02 0.33707E+01 -0.14704E+01 213 0.230E+00 0.362E+01
DAV: 7 -0.832227568808E+02 0.16795E+01 -0.16961E+01 180 0.340E+00 0.382E+01
DAV: 8 -0.798412788871E+02 0.33815E+01 -0.75911E+00 174 0.253E+00 0.439E+01
DAV: 9 -0.719812770002E+02 0.78600E+01 -0.81975E+00 198 0.292E+00 0.313E+01
DAV: 10 -0.673913699964E+02 0.45899E+01 -0.89116E+00 210 0.243E+00 0.346E+01
DAV: 11 -0.662047187273E+02 0.11867E+01 -0.64888E+00 168 0.299E+00 0.296E+01
DAV: 12 -0.642500707007E+02 0.19546E+01 -0.11725E+01 225 0.218E+00 0.297E+01
DAV: 13 -0.609021825239E+02 0.33479E+01 -0.52374E+00 192 0.238E+00 0.271E+01
DAV: 14 -0.587425818290E+02 0.21596E+01 -0.41638E+00 174 0.165E+00 0.192E+01
DAV: 15 -0.586645319030E+02 0.78050E-01 -0.15969E+00 225 0.934E-01 0.181E+01
DAV: 16 -0.590333982826E+02 -0.36887E+00 -0.89610E+00 219 0.170E+00 0.400E+01
DAV: 17 -0.575168038217E+02 0.15166E+01 -0.25517E+00 174 0.251E+00 0.349E+01
DAV: 18 -0.557448410832E+02 0.17720E+01 -0.10119E+00 216 0.134E+00 0.281E+01
DAV: 19 -0.554811913878E+02 0.26365E+00 -0.99029E-01 207 0.908E-01 0.239E+01
DAV: 20 -0.559164143418E+02 -0.43522E+00 -0.28742E+00 228 0.106E+00 0.305E+01
DAV: 21 -0.638476329977E+02 -0.79312E+01 -0.14230E+01 237 0.325E+00 0.456E+01
DAV: 22 -0.560716667312E+02 0.77760E+01 -0.22288E+00 189 0.177E+00 0.309E+01
DAV: 23 -0.555730025607E+02 0.49866E+00 -0.42243E+00 237 0.158E+00 0.219E+01
DAV: 24 -0.552963072341E+02 0.27670E+00 -0.28177E+00 207 0.166E+00 0.209E+01
DAV: 25 -0.554039982310E+02 -0.10769E+00 -0.24724E+00 210 0.115E+00 0.173E+01
DAV: 26 -0.575038953960E+02 -0.20999E+01 -0.76527E+00 228 0.185E+00 0.293E+01
DAV: 27 -0.573019532003E+02 0.20194E+00 -0.19351E+00 198 0.143E+00 0.310E+01
DAV: 28 -0.570711516584E+02 0.23080E+00 -0.13969E+00 228 0.985E-01 0.302E+01
DAV: 29 -0.560719292810E+02 0.99922E+00 -0.25998E+00 210 0.114E+00 0.319E+01
DAV: 30 -0.563735343223E+02 -0.30161E+00 -0.19223E+00 201 0.912E-01 0.277E+01
DAV: 31 -0.566988534113E+02 -0.32532E+00 -0.60885E-01 219 0.620E-01 0.278E+01
DAV: 32 -0.554916386119E+02 0.12072E+01 -0.75032E-01 222 0.541E-01 0.269E+01
DAV: 33 -0.550138890497E+02 0.47775E+00 -0.66762E-01 237 0.482E-01 0.178E+01
DAV: 34 -0.549856390875E+02 0.28250E-01 -0.76569E-02 180 0.470E-01 0.185E+01
DAV: 35 -0.549778541367E+02 0.77850E-02 -0.24854E+00 228 0.431E-01 0.164E+01
DAV: 36 -0.550133398382E+02 -0.35486E-01 -0.32237E+00 156 0.147E+00 0.992E+00
DAV: 37 -0.551000875477E+02 -0.86748E-01 -0.40826E-01 228 0.530E-01 0.124E+01
DAV: 38 -0.550366527798E+02 0.63435E-01 -0.18641E-01 216 0.357E-01 0.790E+00
DAV: 39 -0.550448990536E+02 -0.82463E-02 -0.24976E-01 228 0.374E-01 0.656E+00
DAV: 40 -0.550764816898E+02 -0.31583E-01 -0.15695E-01 210 0.296E-01 0.702E+00
DAV: 41 -0.550678714400E+02 0.86102E-02 -0.86271E-02 228 0.228E-01 0.771E+00
DAV: 42 -0.550362944403E+02 0.31577E-01 -0.12968E-01 210 0.241E-01 0.447E+00
DAV: 43 -0.550475793664E+02 -0.11285E-01 -0.92258E-02 228 0.209E-01 0.531E+00
DAV: 44 -0.550539050879E+02 -0.63257E-02 -0.93953E-02 219 0.197E-01 0.493E+00
DAV: 45 -0.550551309397E+02 -0.12259E-02 -0.41733E-02 210 0.163E-01 0.489E+00
DAV: 46 -0.550409923148E+02 0.14139E-01 -0.46065E-02 228 0.171E-01 0.173E+00
DAV: 47 -0.550515900468E+02 -0.10598E-01 -0.11146E-02 192 0.152E-01 0.136E+00
DAV: 48 -0.550563031738E+02 -0.47131E-02 -0.47777E-03 228 0.982E-02 0.145E+00
DAV: 49 -0.550570195566E+02 -0.71638E-03 -0.26487E-03 228 0.723E-02 0.143E+00
DAV: 50 -0.550600449204E+02 -0.30254E-02 -0.31962E-03 201 0.670E-02 0.211E+00
DAV: 51 -0.550574077867E+02 0.26371E-02 -0.17207E-02 228 0.718E-02 0.768E-01
DAV: 52 -0.550609523755E+02 -0.35446E-02 -0.47108E-03 183 0.775E-02 0.112E+00
DAV: 53 -0.550602763552E+02 0.67602E-03 -0.33211E-03 210 0.465E-02 0.185E-01
DAV: 54 -0.550616573224E+02 -0.13810E-02 -0.14903E-03 183 0.446E-02 0.868E-01
DAV: 55 -0.550611882600E+02 0.46906E-03 -0.10705E-03 165 0.402E-02 0.174E-01
DAV: 56 -0.550616898319E+02 -0.50157E-03 -0.55783E-04 138 0.304E-02 0.948E-02
DAV: 57 -0.550620969571E+02 -0.40713E-03 -0.12515E-03 183 0.164E-02 0.249E-01
DAV: 58 -0.550622634175E+02 -0.16646E-03 -0.13255E-03 129 0.291E-02 0.993E-02
DAV: 59 -0.550624286547E+02 -0.16524E-03 -0.92996E-04 120 0.165E-02 0.110E-01
DAV: 60 -0.550625372487E+02 -0.10859E-03 -0.73969E-04 111 0.170E-02 0.161E-01
DAV: 61 -0.550628929541E+02 -0.35571E-03 -0.18864E-03 165 0.124E-02 0.902E-02
DAV: 62 -0.550631744802E+02 -0.28153E-03 -0.20145E-03 129 0.255E-02 0.217E-01
DAV: 63 -0.550635181775E+02 -0.34370E-03 -0.25425E-03 147 0.143E-02 0.235E-01
DAV: 64 -0.550637092274E+02 -0.19105E-03 -0.22074E-03 93 0.283E-02 0.165E-01
DAV: 65 -0.550639746333E+02 -0.26541E-03 -0.21024E-03 129 0.868E-03 0.220E-01
DAV: 66 -0.550640710869E+02 -0.96454E-04 -0.16049E-03 111 0.216E-02 0.194E-01
DAV: 67 -0.550641701655E+02 -0.99079E-04 -0.12455E-03 129 0.953E-03 0.158E-01
DAV: 68 -0.550643072477E+02 -0.13708E-03 -0.12137E-03 129 0.156E-02 0.165E-01
DAV: 69 -0.550644209598E+02 -0.11371E-03 -0.11710E-03 129 0.104E-02 0.173E-01
DAV: 70 -0.550644594306E+02 -0.38471E-04 -0.71194E-04 120 0.141E-02 0.176E-01
DAV: 71 -0.550646163389E+02 -0.15691E-03 -0.16125E-03 129 0.638E-03 0.219E-01
DAV: 72 -0.550651519757E+02 -0.53564E-03 -0.57194E-03 129 0.194E-02 0.329E-01
DAV: 73 -0.550652694105E+02 -0.11743E-03 -0.37320E-03 129 0.366E-02 0.337E-01
DAV: 74 -0.550653382309E+02 -0.68820E-04 -0.16211E-03 129 0.111E-02 0.387E-01
DAV: 75 -0.550652845535E+02 0.53677E-04 -0.12990E-03 111 0.173E-02 0.391E-01
DAV: 76 -0.550654857797E+02 -0.20123E-03 -0.23673E-03 102 0.599E-03 0.468E-01
DAV: 77 -0.550654390938E+02 0.46686E-04 -0.23970E-03 129 0.223E-02 0.506E-01
DAV: 78 -0.550655369613E+02 -0.97868E-04 -0.27399E-03 129 0.140E-02 0.570E-01
DAV: 79 -0.550654549695E+02 0.81992E-04 -0.22062E-03 102 0.240E-02 0.582E-01
DAV: 80 -0.550656388581E+02 -0.18389E-03 -0.24704E-03 102 0.728E-03 0.638E-01
DAV: 81 -0.550656522584E+02 -0.13400E-04 -0.22938E-03 93 0.173E-02 0.650E-01
DAV: 82 -0.550659603961E+02 -0.30814E-03 -0.26899E-03 102 0.812E-03 0.703E-01
DAV: 83 -0.550660684791E+02 -0.10808E-03 -0.28361E-03 93 0.169E-02 0.696E-01
DAV: 84 -0.550663648607E+02 -0.29638E-03 -0.25846E-03 102 0.962E-03 0.712E-01
DAV: 85 -0.550666575371E+02 -0.29268E-03 -0.32383E-03 102 0.146E-02 0.720E-01
DAV: 86 -0.550669163427E+02 -0.25881E-03 -0.25617E-03 93 0.155E-02 0.719E-01
DAV: 87 -0.550673294541E+02 -0.41311E-03 -0.32892E-03 102 0.946E-03 0.738E-01
DAV: 88 -0.550676344125E+02 -0.30496E-03 -0.32702E-03 102 0.177E-02 0.740E-01
DAV: 89 -0.550679235770E+02 -0.28916E-03 -0.26303E-03 102 0.132E-02 0.743E-01
DAV: 90 -0.550681837911E+02 -0.26021E-03 -0.25523E-03 102 0.115E-02 0.743E-01
DAV: 91 -0.550684617805E+02 -0.27799E-03 -0.27145E-03 102 0.114E-02 0.743E-01
DAV: 92 -0.550687825916E+02 -0.32081E-03 -0.32352E-03 156 0.165E-02 0.727E-01
DAV: 93 -0.550691871782E+02 -0.40459E-03 -0.35564E-03 156 0.234E-02 0.745E-01
DAV: 94 -0.550694493057E+02 -0.26213E-03 -0.28394E-03 120 0.225E-02 0.748E-01
DAV: 95 -0.550696401248E+02 -0.19082E-03 -0.19991E-03 102 0.124E-02 0.749E-01
DAV: 96 -0.550697992734E+02 -0.15915E-03 -0.16640E-03 102 0.113E-02 0.750E-01
DAV: 97 -0.550700223796E+02 -0.22311E-03 -0.16945E-03 129 0.940E-03 0.771E-01
DAV: 98 -0.550701666866E+02 -0.14431E-03 -0.18381E-03 102 0.132E-02 0.768E-01
DAV: 99 -0.550703356907E+02 -0.16900E-03 -0.14332E-03 129 0.107E-02 0.770E-01
DAV: 100 -0.550704412134E+02 -0.10552E-03 -0.11326E-03 102 0.781E-03 0.772E-01
DAV: 101 -0.550705201523E+02 -0.78939E-04 -0.89010E-04 102 0.755E-03 0.774E-01
DAV: 102 -0.550706318790E+02 -0.11173E-03 -0.75133E-04 102 0.772E-03 0.776E-01
DAV: 103 -0.550706792333E+02 -0.47354E-04 -0.72252E-04 102 0.862E-03 0.774E-01
DAV: 104 -0.550707700137E+02 -0.90780E-04 -0.66235E-04 102 0.728E-03 0.773E-01
DAV: 105 -0.550708070884E+02 -0.37075E-04 -0.34783E-04 93 0.718E-03 0.768E-01
DAV: 106 -0.550708611606E+02 -0.54072E-04 -0.38367E-04 102 0.412E-03 0.765E-01
DAV: 107 -0.550709353248E+02 -0.74164E-04 -0.30020E-04 93 0.929E-03 0.766E-01
DAV: 108 -0.550709895799E+02 -0.54255E-04 -0.22552E-04 102 0.756E-03 0.763E-01
DAV: 109 -0.550710058679E+02 -0.16288E-04 -0.14382E-04 93 0.702E-03 0.765E-01
DAV: 110 -0.550710153280E+02 -0.94601E-05 -0.12078E-04 102 0.399E-03 0.761E-01
DAV: 111 -0.550710360912E+02 -0.20763E-04 -0.97769E-05 93 0.421E-03 0.763E-01
DAV: 112 -0.550710520127E+02 -0.15921E-04 -0.18406E-04 129 0.103E-02 0.789E-01
DAV: 113 -0.550710393469E+02 0.12666E-04 -0.10832E-04 90 0.896E-03 0.793E-01
DAV: 114 -0.550710057656E+02 0.33581E-04 -0.67830E-05 102 0.654E-03 0.791E-01
DAV: 115 -0.550709822499E+02 0.23516E-04 -0.38012E-05 102 0.589E-03 0.784E-01
DAV: 116 -0.550709737336E+02 0.85164E-05 -0.24473E-05 93 0.407E-03
47 F= -.55070974E+02 E0= -.54602045E+02 d E =-.430331E+00
BRION: g(F)= 0.231E+01 g(S)= 0.000E+00 retain N= 15 mean eig=24.91
eig: 108.137108.137 61.751 61.751 6.296 6.296 8.071 6.441 2.142 1.355
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.503428653484E+02 0.47281E+01 -0.93812E+02 132 0.109E+02 0.187E+01
DAV: 2 -0.111741739502E+03 -0.61399E+02 -0.34717E+02 195 0.310E+01 0.475E+01
DAV: 3 -0.785787024901E+02 0.33163E+02 -0.59027E+01 171 0.122E+01 0.509E+01
DAV: 4 -0.684729111669E+02 0.10106E+02 -0.10426E+01 171 0.483E+00 0.325E+01
DAV: 5 -0.597055653059E+02 0.87673E+01 -0.12452E+01 177 0.387E+00 0.275E+01
DAV: 6 -0.579644532299E+02 0.17411E+01 -0.53209E+00 219 0.186E+00 0.246E+01
DAV: 7 -0.586094640783E+02 -0.64501E+00 -0.59749E+00 213 0.241E+00 0.281E+01
DAV: 8 -0.570998722804E+02 0.15096E+01 -0.64156E+00 213 0.220E+00 0.354E+01
DAV: 9 -0.555971363652E+02 0.15027E+01 -0.22083E+00 198 0.155E+00 0.191E+01
DAV: 10 -0.555955179660E+02 0.16184E-02 -0.24870E+00 204 0.121E+00 0.225E+01
DAV: 11 -0.552311886962E+02 0.36433E+00 -0.23026E+00 216 0.100E+00 0.178E+01
DAV: 12 -0.558192416292E+02 -0.58805E+00 -0.34256E+00 228 0.110E+00 0.237E+01
DAV: 13 -0.555568955083E+02 0.26235E+00 -0.38331E+00 192 0.131E+00 0.249E+01
DAV: 14 -0.544387691112E+02 0.11181E+01 -0.11867E+00 207 0.917E-01 0.184E+01
DAV: 15 -0.542718296410E+02 0.16694E+00 -0.12027E+00 219 0.767E-01 0.169E+01
DAV: 16 -0.538962492734E+02 0.37558E+00 -0.18228E+00 222 0.978E-01 0.161E+01
DAV: 17 -0.541258813055E+02 -0.22963E+00 -0.23890E+00 216 0.129E+00 0.257E+01
DAV: 18 -0.550423352541E+02 -0.91645E+00 -0.74101E+00 210 0.295E+00 0.250E+01
DAV: 19 -0.543927170792E+02 0.64962E+00 -0.28855E+00 162 0.178E+00 0.198E+01
DAV: 20 -0.541633170578E+02 0.22940E+00 -0.10429E+00 219 0.764E-01 0.181E+01
DAV: 21 -0.542328352873E+02 -0.69518E-01 -0.46985E-01 198 0.822E-01 0.207E+01
DAV: 22 -0.539669525164E+02 0.26588E+00 -0.41909E-01 216 0.612E-01 0.186E+01
DAV: 23 -0.538435297722E+02 0.12342E+00 -0.26478E-01 228 0.473E-01 0.164E+01
DAV: 24 -0.539498011544E+02 -0.10627E+00 -0.54607E-01 228 0.501E-01 0.181E+01
DAV: 25 -0.538659841359E+02 0.83817E-01 -0.14279E-01 198 0.399E-01 0.171E+01
DAV: 26 -0.538654329497E+02 0.55119E-03 -0.24631E-01 228 0.276E-01 0.152E+01
DAV: 27 -0.538295965667E+02 0.35836E-01 -0.59403E-01 171 0.571E-01 0.142E+01
DAV: 28 -0.537147609699E+02 0.11484E+00 -0.72226E-01 228 0.556E-01 0.893E+00
DAV: 29 -0.538141287745E+02 -0.99368E-01 -0.55494E-01 207 0.645E-01 0.114E+01
DAV: 30 -0.537290824498E+02 0.85046E-01 -0.18409E-01 228 0.356E-01 0.935E+00
DAV: 31 -0.537291579544E+02 -0.75505E-04 -0.32539E-02 180 0.242E-01 0.908E+00
DAV: 32 -0.537170918740E+02 0.12066E-01 -0.10333E-01 228 0.163E-01 0.106E+01
DAV: 33 -0.536867544529E+02 0.30337E-01 -0.26536E-01 207 0.249E-01 0.955E+00
DAV: 34 -0.536573486198E+02 0.29406E-01 -0.10689E-01 201 0.239E-01 0.814E+00
DAV: 35 -0.537129697882E+02 -0.55621E-01 -0.27533E-01 237 0.264E-01 0.474E+00
DAV: 36 -0.537785802481E+02 -0.65610E-01 -0.69204E-02 180 0.343E-01 0.499E+00
DAV: 37 -0.537637434236E+02 0.14837E-01 -0.13607E-02 228 0.198E-01 0.509E+00
DAV: 38 -0.537610745080E+02 0.26689E-02 0.16645E-02 186 0.134E-01 0.502E+00
DAV: 39 -0.537480765831E+02 0.12998E-01 -0.14574E-02 228 0.854E-02 0.473E+00
DAV: 40 -0.537509959994E+02 -0.29194E-02 -0.19475E-02 171 0.134E-01 0.573E+00
DAV: 41 -0.537333178462E+02 0.17678E-01 -0.11079E-02 228 0.120E-01 0.528E+00
DAV: 42 -0.537217440253E+02 0.11574E-01 -0.27030E-02 198 0.139E-01 0.471E+00
DAV: 43 -0.537064822682E+02 0.15262E-01 -0.64834E-03 192 0.124E-01 0.445E+00
DAV: 44 -0.537027392247E+02 0.37430E-02 -0.37585E-03 225 0.779E-02 0.445E+00
DAV: 45 -0.536651650097E+02 0.37574E-01 -0.13349E-02 210 0.714E-02 0.421E+00
DAV: 46 -0.536551483331E+02 0.10017E-01 -0.71240E-03 198 0.935E-02 0.415E+00
DAV: 47 -0.536177893554E+02 0.37359E-01 -0.11650E-02 210 0.963E-02 0.296E+00
DAV: 48 -0.536268181616E+02 -0.90288E-02 -0.27755E-02 177 0.156E-01 0.285E+00
DAV: 49 -0.536173455366E+02 0.94726E-02 -0.31204E-02 210 0.861E-02 0.182E+00
DAV: 50 -0.536184010787E+02 -0.10555E-02 -0.10846E-02 207 0.990E-02 0.139E+00
DAV: 51 -0.536252421926E+02 -0.68411E-02 -0.34910E-02 174 0.837E-02 0.192E+00
DAV: 52 -0.536185586043E+02 0.66836E-02 -0.28287E-03 183 0.650E-02 0.133E+00
DAV: 53 -0.536165264941E+02 0.20321E-02 -0.28746E-03 219 0.416E-02 0.729E-01
DAV: 54 -0.536176452516E+02 -0.11188E-02 -0.30099E-03 192 0.450E-02 0.370E-01
DAV: 55 -0.536183295646E+02 -0.68431E-03 -0.10177E-03 219 0.343E-02 0.219E-01
DAV: 56 -0.536185870878E+02 -0.25752E-03 -0.77827E-04 201 0.305E-02 0.189E-01
DAV: 57 -0.536190629575E+02 -0.47587E-03 -0.94715E-04 201 0.247E-02 0.456E-01
DAV: 58 -0.536184843982E+02 0.57856E-03 -0.75956E-04 180 0.257E-02 0.168E-01
DAV: 59 -0.536187703782E+02 -0.28598E-03 -0.25540E-04 147 0.160E-02 0.122E-01
DAV: 60 -0.536188785529E+02 -0.10817E-03 -0.22941E-04 144 0.147E-02 0.576E-02
DAV: 61 -0.536189482084E+02 -0.69655E-04 -0.75859E-05 111 0.988E-03 0.550E-02
DAV: 62 -0.536189597327E+02 -0.11524E-04 -0.81628E-05 99 0.650E-03 0.356E-02
DAV: 63 -0.536189840755E+02 -0.24343E-04 -0.48300E-05 102 0.643E-03 0.307E-02
DAV: 64 -0.536190144247E+02 -0.30349E-04 -0.46290E-05 102 0.557E-03 0.543E-02
DAV: 65 -0.536190314272E+02 -0.17002E-04 -0.33137E-05 102 0.542E-03 0.222E-02
DAV: 66 -0.536190549930E+02 -0.23566E-04 -0.18188E-05 102 0.468E-03 0.334E-02
DAV: 67 -0.536190519787E+02 0.30143E-05 -0.16635E-05 102 0.320E-03
48 F= -.53619052E+02 E0= -.53131369E+02 d E =0.145192E+01
BRION: g(F)= 0.174E+02 g(S)= 0.000E+00 retain N= 15 mean eig=26.90
eig: 150.992150.992 53.307 16.045 12.155 5.589 5.589 2.168 2.168 1.460
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.354434314701E+02 0.18176E+02 -0.24454E+03 132 0.167E+02 0.460E+01
DAV: 2 -0.218896259313E+03 -0.18345E+03 -0.71471E+02 168 0.506E+01 0.660E+01
DAV: 3 -0.122476464662E+03 0.96420E+02 -0.99134E+01 168 0.259E+01 0.483E+01
DAV: 4 -0.993633944310E+02 0.23113E+02 -0.53388E+01 144 0.118E+01 0.449E+01
DAV: 5 -0.854433649498E+02 0.13920E+02 -0.11876E+01 153 0.409E+00 0.366E+01
DAV: 6 -0.820203339955E+02 0.34230E+01 -0.10936E+01 159 0.316E+00 0.371E+01
DAV: 7 -0.763362845030E+02 0.56840E+01 -0.27971E+01 180 0.393E+00 0.346E+01
DAV: 8 -0.724304203601E+02 0.39059E+01 -0.10523E+01 159 0.374E+00 0.410E+01
DAV: 9 -0.693850632033E+02 0.30454E+01 -0.39599E+00 192 0.182E+00 0.294E+01
DAV: 10 -0.649117718419E+02 0.44733E+01 -0.65619E+00 189 0.231E+00 0.343E+01
DAV: 11 -0.615542664480E+02 0.33575E+01 -0.40813E+00 180 0.205E+00 0.262E+01
DAV: 12 -0.601814371802E+02 0.13728E+01 -0.65404E+00 201 0.194E+00 0.342E+01
DAV: 13 -0.560130793353E+02 0.41684E+01 -0.62407E+00 180 0.203E+00 0.231E+01
DAV: 14 -0.552523443327E+02 0.76074E+00 -0.53385E+00 210 0.152E+00 0.290E+01
DAV: 15 -0.551422906949E+02 0.11005E+00 -0.45155E+00 180 0.146E+00 0.232E+01
DAV: 16 -0.562992267248E+02 -0.11569E+01 -0.10078E+01 192 0.166E+00 0.222E+01
DAV: 17 -0.565251184755E+02 -0.22589E+00 -0.23745E+00 171 0.118E+00 0.230E+01
DAV: 18 -0.559340535597E+02 0.59106E+00 -0.16246E+00 192 0.106E+00 0.252E+01
DAV: 19 -0.546030121377E+02 0.13310E+01 -0.12827E+00 201 0.102E+00 0.198E+01
DAV: 20 -0.564086864602E+02 -0.18057E+01 -0.46467E+00 198 0.148E+00 0.369E+01
DAV: 21 -0.545102111801E+02 0.18985E+01 -0.17398E+00 213 0.910E-01 0.269E+01
DAV: 22 -0.540425740632E+02 0.46764E+00 -0.25957E+00 180 0.878E-01 0.140E+01
DAV: 23 -0.539603283923E+02 0.82246E-01 -0.74314E-01 198 0.621E-01 0.106E+01
DAV: 24 -0.539287031277E+02 0.31625E-01 -0.53637E-01 219 0.494E-01 0.773E+00
DAV: 25 -0.542610697009E+02 -0.33237E+00 -0.12107E+00 219 0.648E-01 0.162E+01
DAV: 26 -0.547526512526E+02 -0.49158E+00 -0.18297E+00 222 0.904E-01 0.312E+01
DAV: 27 -0.542753539591E+02 0.47730E+00 -0.64740E-01 180 0.826E-01 0.233E+01
DAV: 28 -0.561078275796E+02 -0.18325E+01 -0.31060E+00 237 0.672E-01 0.374E+01
DAV: 29 -0.551949892898E+02 0.91284E+00 -0.33169E-01 216 0.558E-01 0.347E+01
DAV: 30 -0.548691340780E+02 0.32586E+00 -0.40134E-01 219 0.365E-01 0.294E+01
DAV: 31 -0.549690306647E+02 -0.99897E-01 -0.47985E-01 234 0.402E-01 0.283E+01
DAV: 32 -0.546383697026E+02 0.33066E+00 -0.35888E-01 174 0.431E-01 0.246E+01
DAV: 33 -0.549474093006E+02 -0.30904E+00 -0.69926E-01 210 0.360E-01 0.297E+01
DAV: 34 -0.548702044914E+02 0.77205E-01 -0.22065E-01 198 0.397E-01 0.314E+01
DAV: 35 -0.544577097757E+02 0.41249E+00 -0.22035E-01 189 0.249E-01 0.264E+01
DAV: 36 -0.542288673352E+02 0.22884E+00 -0.15580E-01 228 0.226E-01 0.227E+01
DAV: 37 -0.540936336543E+02 0.13523E+00 -0.22511E-01 228 0.248E-01 0.199E+01
DAV: 38 -0.540197058968E+02 0.73928E-01 -0.67184E-02 237 0.224E-01 0.176E+01
DAV: 39 -0.539192987109E+02 0.10041E+00 -0.72062E-02 228 0.210E-01 0.141E+01
DAV: 40 -0.539277505877E+02 -0.84519E-02 -0.50353E-02 228 0.219E-01 0.133E+01
DAV: 41 -0.538558495925E+02 0.71901E-01 -0.28991E-01 228 0.277E-01 0.645E+00
DAV: 42 -0.539137640492E+02 -0.57914E-01 -0.32752E-01 183 0.426E-01 0.816E+00
DAV: 43 -0.539595813244E+02 -0.45817E-01 -0.12767E-01 210 0.225E-01 0.112E+01
DAV: 44 -0.538989568864E+02 0.60624E-01 -0.49136E-02 210 0.218E-01 0.724E+00
DAV: 45 -0.538766545486E+02 0.22302E-01 -0.13224E-01 228 0.183E-01 0.226E+00
DAV: 46 -0.538888318762E+02 -0.12177E-01 -0.96842E-03 174 0.213E-01 0.109E+00
DAV: 47 -0.539126536399E+02 -0.23822E-01 -0.65525E-02 228 0.128E-01 0.497E+00
DAV: 48 -0.538827672496E+02 0.29886E-01 -0.63351E-02 183 0.177E-01 0.888E-01
DAV: 49 -0.539025250509E+02 -0.19758E-01 -0.28515E-02 156 0.143E-01 0.349E+00
DAV: 50 -0.538921176650E+02 0.10407E-01 -0.43048E-02 156 0.123E-01 0.943E-01
DAV: 51 -0.538956384644E+02 -0.35208E-02 -0.11936E-03 147 0.844E-02 0.620E-01
DAV: 52 -0.538960617645E+02 -0.42330E-03 -0.28110E-03 210 0.451E-02 0.850E-01
DAV: 53 -0.538956641283E+02 0.39764E-03 -0.56696E-04 156 0.400E-02 0.464E-01
DAV: 54 -0.538958706204E+02 -0.20649E-03 -0.11324E-04 147 0.308E-02 0.353E-01
DAV: 55 -0.538959358330E+02 -0.65213E-04 -0.54716E-05 165 0.154E-02 0.164E-01
DAV: 56 -0.538961207568E+02 -0.18492E-03 -0.85653E-05 147 0.143E-02 0.794E-02
DAV: 57 -0.538961907870E+02 -0.70030E-04 -0.36834E-05 156 0.163E-02 0.423E-02
DAV: 58 -0.538963114949E+02 -0.12071E-03 -0.36893E-05 120 0.951E-03 0.182E-01
DAV: 59 -0.538963539482E+02 -0.42453E-04 -0.97636E-06 102 0.901E-03 0.184E-01
DAV: 60 -0.538963706645E+02 -0.16716E-04 -0.15667E-05 102 0.583E-03 0.301E-02
DAV: 61 -0.538964436654E+02 -0.73001E-04 -0.37359E-06 75 0.687E-03 0.475E-02
DAV: 62 -0.538964448612E+02 -0.11958E-05 -0.33601E-06 75 0.446E-03
49 F= -.53896445E+02 E0= -.53426713E+02 d E =-.277393E+00
BRION: g(F)= 0.146E+02 g(S)= 0.000E+00 retain N= 15 mean eig=25.13
eig: 151.594151.594 21.849 21.849 12.126 7.544 2.462 1.629 1.629 0.246
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.201992116486E+02 0.33697E+02 -0.39770E+03 132 0.198E+02 0.484E+01
DAV: 2 -0.203927956987E+03 -0.18373E+03 -0.12000E+03 186 0.583E+01 0.608E+01
DAV: 3 -0.140058937193E+03 0.63869E+02 -0.56981E+02 210 0.373E+01 0.568E+01
DAV: 4 -0.101042336524E+03 0.39017E+02 -0.75728E+01 147 0.155E+01 0.418E+01
DAV: 5 -0.931592747252E+02 0.78831E+01 -0.39955E+01 174 0.872E+00 0.428E+01
DAV: 6 -0.868452930694E+02 0.63140E+01 -0.11984E+01 195 0.383E+00 0.426E+01
DAV: 7 -0.821558050225E+02 0.46895E+01 -0.97448E+00 156 0.352E+00 0.445E+01
DAV: 8 -0.713543605628E+02 0.10801E+02 -0.10869E+01 171 0.370E+00 0.291E+01
DAV: 9 -0.694454223761E+02 0.19089E+01 -0.71370E+00 210 0.199E+00 0.313E+01
DAV: 10 -0.656024666337E+02 0.38430E+01 -0.96116E+00 201 0.298E+00 0.408E+01
DAV: 11 -0.589822527704E+02 0.66202E+01 -0.98499E+00 165 0.292E+00 0.311E+01
DAV: 12 -0.582399005264E+02 0.74235E+00 -0.88278E+00 219 0.245E+00 0.268E+01
DAV: 13 -0.580820167714E+02 0.15788E+00 -0.26525E+00 162 0.194E+00 0.226E+01
DAV: 14 -0.553565750766E+02 0.27254E+01 -0.44450E+00 192 0.203E+00 0.246E+01
DAV: 15 -0.569416600174E+02 -0.15851E+01 -0.53415E+00 171 0.210E+00 0.415E+01
DAV: 16 -0.554425734984E+02 0.14991E+01 -0.37949E+00 204 0.149E+00 0.318E+01
DAV: 17 -0.551864968544E+02 0.25608E+00 -0.87257E+00 225 0.118E+00 0.241E+01
DAV: 18 -0.552413075732E+02 -0.54811E-01 -0.60870E+00 162 0.276E+00 0.215E+01
DAV: 19 -0.545415422216E+02 0.69977E+00 -0.13751E+00 228 0.934E-01 0.178E+01
DAV: 20 -0.547188422773E+02 -0.17730E+00 -0.35753E+00 216 0.113E+00 0.298E+01
DAV: 21 -0.543228466120E+02 0.39600E+00 -0.22832E+00 225 0.127E+00 0.261E+01
DAV: 22 -0.541786198289E+02 0.14423E+00 -0.17930E+00 189 0.123E+00 0.257E+01
DAV: 23 -0.545566706905E+02 -0.37805E+00 -0.44497E+00 201 0.110E+00 0.239E+01
DAV: 24 -0.563606113901E+02 -0.18039E+01 -0.47405E+00 171 0.174E+00 0.388E+01
DAV: 25 -0.546717074081E+02 0.16889E+01 -0.12785E+00 195 0.106E+00 0.310E+01
DAV: 26 -0.556155304243E+02 -0.94382E+00 -0.25658E+00 219 0.955E-01 0.336E+01
DAV: 27 -0.560924852238E+02 -0.47695E+00 -0.16372E+00 198 0.118E+00 0.433E+01
DAV: 28 -0.548375262152E+02 0.12550E+01 -0.10491E+00 228 0.761E-01 0.378E+01
DAV: 29 -0.540211207608E+02 0.81641E+00 -0.86978E-01 201 0.746E-01 0.286E+01
DAV: 30 -0.539192477078E+02 0.10187E+00 -0.19713E-01 210 0.483E-01 0.272E+01
DAV: 31 -0.539321414147E+02 -0.12894E-01 -0.10511E-01 192 0.451E-01 0.272E+01
DAV: 32 -0.540129614089E+02 -0.80820E-01 -0.15222E-01 228 0.161E-01 0.288E+01
DAV: 33 -0.538508008673E+02 0.16216E+00 -0.13057E-01 201 0.381E-01 0.262E+01
DAV: 34 -0.537261869454E+02 0.12461E+00 -0.43148E-01 228 0.221E-01 0.225E+01
DAV: 35 -0.547462334206E+02 -0.10200E+01 -0.23671E+00 192 0.114E+00 0.354E+01
DAV: 36 -0.539450503597E+02 0.80118E+00 -0.12679E+00 192 0.666E-01 0.253E+01
DAV: 37 -0.541937312460E+02 -0.24868E+00 -0.66094E-01 228 0.540E-01 0.292E+01
DAV: 38 -0.539320750594E+02 0.26166E+00 -0.46272E-01 210 0.619E-01 0.250E+01
DAV: 39 -0.543084418617E+02 -0.37637E+00 -0.10165E+00 228 0.608E-01 0.301E+01
DAV: 40 -0.541428502441E+02 0.16559E+00 -0.23155E-01 210 0.570E-01 0.270E+01
DAV: 41 -0.538516158103E+02 0.29123E+00 -0.36350E-01 228 0.353E-01 0.208E+01
DAV: 42 -0.542865208040E+02 -0.43490E+00 -0.45732E-01 207 0.414E-01 0.297E+01
DAV: 43 -0.538729426882E+02 0.41358E+00 -0.23501E-01 228 0.263E-01 0.226E+01
DAV: 44 -0.536570375994E+02 0.21591E+00 -0.43698E-01 225 0.423E-01 0.150E+01
DAV: 45 -0.536447979431E+02 0.12240E-01 -0.25214E-01 228 0.374E-01 0.126E+01
DAV: 46 -0.536144775304E+02 0.30320E-01 -0.73427E-02 225 0.305E-01 0.101E+01
DAV: 47 -0.535839153237E+02 0.30562E-01 -0.24062E-01 228 0.323E-01 0.732E+00
DAV: 48 -0.535926351934E+02 -0.87199E-02 -0.58252E-02 189 0.366E-01 0.667E+00
DAV: 49 -0.535914387159E+02 0.11965E-02 -0.36889E-02 237 0.138E-01 0.627E+00
DAV: 50 -0.535826080632E+02 0.88307E-02 -0.19883E-02 183 0.224E-01 0.606E+00
DAV: 51 -0.535711404166E+02 0.11468E-01 -0.29307E-02 228 0.102E-01 0.536E+00
DAV: 52 -0.536779010070E+02 -0.10676E+00 -0.35151E-01 210 0.273E-01 0.992E+00
DAV: 53 -0.536969844577E+02 -0.19083E-01 -0.16515E-02 219 0.230E-01 0.965E+00
DAV: 54 -0.536829369281E+02 0.14048E-01 -0.96377E-03 201 0.112E-01 0.915E+00
DAV: 55 -0.536422347851E+02 0.40702E-01 -0.26039E-02 192 0.127E-01 0.742E+00
DAV: 56 -0.536092224953E+02 0.33012E-01 -0.30361E-02 189 0.128E-01 0.545E+00
DAV: 57 -0.535917003061E+02 0.17522E-01 -0.28962E-02 228 0.951E-02 0.433E+00
DAV: 58 -0.535827403642E+02 0.89599E-02 -0.15741E-02 222 0.124E-01 0.366E+00
DAV: 59 -0.535831876953E+02 -0.44733E-03 -0.42082E-03 210 0.846E-02 0.391E+00
DAV: 60 -0.535870823986E+02 -0.38947E-02 -0.42709E-03 228 0.494E-02 0.392E+00
DAV: 61 -0.535911372273E+02 -0.40548E-02 -0.23363E-03 201 0.521E-02 0.367E+00
DAV: 62 -0.536227321770E+02 -0.31595E-01 -0.72864E-02 210 0.200E-01 0.516E+00
DAV: 63 -0.536398403313E+02 -0.17108E-01 -0.29592E-02 219 0.198E-01 0.518E+00
DAV: 64 -0.536432321356E+02 -0.33918E-02 -0.16731E-02 210 0.153E-01 0.420E+00
DAV: 65 -0.536447702526E+02 -0.15381E-02 -0.93485E-03 210 0.116E-01 0.342E+00
DAV: 66 -0.536511177186E+02 -0.63475E-02 -0.65020E-03 210 0.965E-02 0.316E+00
DAV: 67 -0.536686418415E+02 -0.17524E-01 -0.12301E-02 237 0.100E-01 0.306E+00
DAV: 68 -0.536620007535E+02 0.66411E-02 -0.11827E-02 174 0.120E-01 0.254E+00
DAV: 69 -0.536592492317E+02 0.27515E-02 -0.25982E-03 210 0.758E-02 0.244E+00
DAV: 70 -0.536536714423E+02 0.55778E-02 -0.35934E-03 174 0.590E-02 0.263E+00
DAV: 71 -0.536405336491E+02 0.13138E-01 -0.22189E-03 219 0.499E-02 0.265E+00
DAV: 72 -0.536355933374E+02 0.49403E-02 -0.14271E-01 204 0.241E-01 0.428E+00
DAV: 73 -0.536291443921E+02 0.64489E-02 -0.34635E-02 192 0.212E-01 0.497E+00
DAV: 74 -0.536181388573E+02 0.11006E-01 -0.10682E-02 234 0.119E-01 0.464E+00
DAV: 75 -0.536042225007E+02 0.13916E-01 -0.19750E-02 201 0.120E-01 0.320E+00
DAV: 76 -0.536066871243E+02 -0.24646E-02 -0.57977E-03 225 0.895E-02 0.254E+00
DAV: 77 -0.536086099142E+02 -0.19228E-02 -0.86491E-03 210 0.774E-02 0.196E+00
DAV: 78 -0.536114549921E+02 -0.28451E-02 -0.65901E-03 216 0.887E-02 0.177E+00
DAV: 79 -0.536138803584E+02 -0.24254E-02 -0.24999E-03 201 0.621E-02 0.137E+00
DAV: 80 -0.536154065215E+02 -0.15262E-02 -0.12769E-03 207 0.461E-02 0.817E-01
DAV: 81 -0.536178641832E+02 -0.24577E-02 -0.43800E-04 192 0.443E-02 0.658E-01
DAV: 82 -0.536184557047E+02 -0.59152E-03 -0.59743E-04 207 0.283E-02 0.274E-01
DAV: 83 -0.536191808122E+02 -0.72511E-03 -0.32479E-04 174 0.293E-02 0.151E-01
DAV: 84 -0.536193988508E+02 -0.21804E-03 -0.17603E-04 162 0.188E-02 0.121E-01
DAV: 85 -0.536194838288E+02 -0.84978E-04 -0.12904E-04 129 0.147E-02 0.948E-02
DAV: 86 -0.536195734089E+02 -0.89580E-04 -0.46144E-05 102 0.121E-02 0.468E-02
DAV: 87 -0.536196593201E+02 -0.85911E-04 -0.64392E-05 138 0.928E-03 0.691E-02
DAV: 88 -0.536196730808E+02 -0.13761E-04 -0.28551E-05 84 0.768E-03 0.372E-02
DAV: 89 -0.536197396442E+02 -0.66563E-04 -0.15559E-05 75 0.572E-03 0.277E-02
DAV: 90 -0.536198218888E+02 -0.82245E-04 -0.18003E-05 84 0.632E-03 0.317E-02
DAV: 91 -0.536198657899E+02 -0.43901E-04 -0.11193E-05 75 0.498E-03 0.436E-02
DAV: 92 -0.536198752410E+02 -0.94511E-05 -0.11914E-05 72 0.379E-03
50 F= -.53619875E+02 E0= -.53141365E+02 d E =0.276570E+00
BRION: g(F)= 0.747E+01 g(S)= 0.000E+00 retain N= 15 mean eig=42.83
eig: 257.115257.115 81.254 16.199 16.199 6.367 2.029 1.009 1.009 1.232
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.507147981840E+02 0.29051E+01 -0.45660E+02 132 0.743E+01 0.134E+01
DAV: 2 -0.919123684265E+02 -0.41198E+02 -0.25827E+02 204 0.196E+01 0.449E+01
DAV: 3 -0.752797549637E+02 0.16633E+02 -0.46413E+01 183 0.981E+00 0.501E+01
DAV: 4 -0.664241960369E+02 0.88556E+01 -0.38789E+01 156 0.471E+00 0.391E+01
DAV: 5 -0.594584558335E+02 0.69657E+01 -0.12563E+01 150 0.332E+00 0.264E+01
DAV: 6 -0.573977004476E+02 0.20608E+01 -0.11046E+01 159 0.242E+00 0.361E+01
DAV: 7 -0.555623071580E+02 0.18354E+01 -0.32997E+00 177 0.147E+00 0.300E+01
DAV: 8 -0.545095410754E+02 0.10528E+01 -0.28512E+00 159 0.148E+00 0.266E+01
DAV: 9 -0.544271057227E+02 0.82435E-01 -0.31558E+00 219 0.119E+00 0.265E+01
DAV: 10 -0.535095320174E+02 0.91757E+00 -0.19465E+00 174 0.803E-01 0.212E+01
DAV: 11 -0.530291269176E+02 0.48041E+00 -0.18446E+00 192 0.769E-01 0.221E+01
DAV: 12 -0.521862839760E+02 0.84284E+00 -0.15766E+00 228 0.717E-01 0.154E+01
DAV: 13 -0.519030936058E+02 0.28319E+00 -0.12463E+00 237 0.672E-01 0.170E+01
DAV: 14 -0.514189554513E+02 0.48414E+00 -0.14093E+00 234 0.820E-01 0.143E+01
DAV: 15 -0.518168296626E+02 -0.39787E+00 -0.24106E+00 219 0.107E+00 0.203E+01
DAV: 16 -0.514609986459E+02 0.35583E+00 -0.25540E+00 171 0.236E+00 0.130E+01
DAV: 17 -0.515134719950E+02 -0.52473E-01 -0.15375E+00 237 0.815E-01 0.118E+01
DAV: 18 -0.514479681419E+02 0.65504E-01 -0.48699E-01 180 0.952E-01 0.956E+00
DAV: 19 -0.514584764826E+02 -0.10508E-01 -0.62872E-01 246 0.454E-01 0.734E+00
DAV: 20 -0.523927516571E+02 -0.93428E+00 -0.24925E+00 237 0.823E-01 0.269E+01
DAV: 21 -0.519759305536E+02 0.41682E+00 -0.30988E-01 183 0.709E-01 0.216E+01
DAV: 22 -0.520585041895E+02 -0.82574E-01 -0.35035E-01 228 0.388E-01 0.237E+01
DAV: 23 -0.519818697412E+02 0.76634E-01 -0.11881E-01 189 0.429E-01 0.235E+01
DAV: 24 -0.516550922304E+02 0.32678E+00 -0.30740E-01 237 0.334E-01 0.199E+01
DAV: 25 -0.522853212293E+02 -0.63023E+00 -0.14985E+00 228 0.559E-01 0.299E+01
DAV: 26 -0.515238997817E+02 0.76142E+00 -0.14548E+00 237 0.952E-01 0.196E+01
DAV: 27 -0.514437960148E+02 0.80104E-01 -0.10152E+00 237 0.751E-01 0.146E+01
DAV: 28 -0.514219652755E+02 0.21831E-01 -0.52034E-01 237 0.624E-01 0.935E+00
DAV: 29 -0.513905792912E+02 0.31386E-01 -0.26027E-01 210 0.688E-01 0.673E+00
DAV: 30 -0.513795742234E+02 0.11005E-01 -0.13097E-01 237 0.306E-01 0.616E+00
DAV: 31 -0.513660038323E+02 0.13570E-01 -0.55487E-02 180 0.343E-01 0.596E+00
DAV: 32 -0.513594887671E+02 0.65151E-02 -0.43774E-02 237 0.162E-01 0.585E+00
DAV: 33 -0.513626645506E+02 -0.31758E-02 -0.16536E-01 234 0.252E-01 0.668E+00
DAV: 34 -0.513478975162E+02 0.14767E-01 -0.76790E-02 228 0.251E-01 0.500E+00
DAV: 35 -0.513411851295E+02 0.67124E-02 -0.48387E-02 216 0.248E-01 0.358E+00
DAV: 36 -0.513452209749E+02 -0.40358E-02 -0.43718E-02 237 0.154E-01 0.356E+00
DAV: 37 -0.513552749987E+02 -0.10054E-01 -0.94308E-02 219 0.209E-01 0.381E+00
DAV: 38 -0.513582086954E+02 -0.29337E-02 -0.50428E-02 228 0.197E-01 0.474E+00
DAV: 39 -0.513439111523E+02 0.14298E-01 -0.27219E-02 219 0.147E-01 0.385E+00
DAV: 40 -0.513444198025E+02 -0.50865E-03 -0.47135E-02 228 0.136E-01 0.243E+00
DAV: 41 -0.513418744468E+02 0.25454E-02 -0.25147E-02 207 0.155E-01 0.159E+00
DAV: 42 -0.513461819431E+02 -0.43075E-02 -0.94348E-03 201 0.117E-01 0.177E+00
DAV: 43 -0.513473929308E+02 -0.12110E-02 -0.55609E-03 216 0.980E-02 0.157E+00
DAV: 44 -0.513444944059E+02 0.28985E-02 -0.99107E-03 210 0.789E-02 0.806E-01
DAV: 45 -0.513476782390E+02 -0.31838E-02 -0.52271E-03 180 0.814E-02 0.969E-01
DAV: 46 -0.513464547676E+02 0.12235E-02 -0.26760E-03 210 0.520E-02 0.787E-01
DAV: 47 -0.513459231468E+02 0.53162E-03 -0.49421E-03 228 0.488E-02 0.405E-01
DAV: 48 -0.513467686911E+02 -0.84554E-03 -0.11736E-03 201 0.549E-02 0.312E-01
DAV: 49 -0.513474741938E+02 -0.70550E-03 -0.26154E-03 216 0.298E-02 0.514E-01
DAV: 50 -0.513471365425E+02 0.33765E-03 -0.67462E-04 156 0.360E-02 0.485E-01
DAV: 51 -0.513469591029E+02 0.17744E-03 -0.75893E-04 162 0.148E-02 0.327E-01
DAV: 52 -0.513471887224E+02 -0.22962E-03 -0.10154E-03 219 0.216E-02 0.164E-01
DAV: 53 -0.513476029809E+02 -0.41426E-03 -0.67926E-04 162 0.212E-02 0.248E-01
DAV: 54 -0.513475595287E+02 0.43452E-04 -0.27257E-04 102 0.110E-02 0.246E-01
DAV: 55 -0.513475572256E+02 0.23031E-05 -0.26107E-04 75 0.742E-03 0.187E-01
DAV: 56 -0.513476388791E+02 -0.81653E-04 -0.48285E-04 138 0.106E-02 0.319E-02
DAV: 57 -0.513477820843E+02 -0.14321E-03 -0.20073E-04 111 0.157E-02 0.238E-02
DAV: 58 -0.513478162289E+02 -0.34145E-04 -0.15659E-04 75 0.662E-03 0.139E-02
DAV: 59 -0.513478513333E+02 -0.35104E-04 -0.13485E-04 75 0.447E-03 0.171E-02
DAV: 60 -0.513478864903E+02 -0.35157E-04 -0.12453E-04 75 0.406E-03 0.255E-02
DAV: 61 -0.513479063616E+02 -0.19871E-04 -0.98508E-05 72 0.408E-03 0.157E-02
DAV: 62 -0.513479396246E+02 -0.33263E-04 -0.27817E-04 75 0.286E-03 0.167E-02
DAV: 63 -0.513479646502E+02 -0.25026E-04 -0.18179E-04 69 0.465E-03 0.114E-02
DAV: 64 -0.513479709050E+02 -0.62548E-05 -0.45126E-05 75 0.293E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
51 F= -.51347971E+02 E0= -.50873701E+02 d E =0.227190E+01
BRION: g(F)= 0.523E+02 g(S)= 0.000E+00 retain N= 15 mean eig=51.22
eig: 304.687304.687 93.603 39.608 9.723 4.323 3.090 3.090 0.918 0.335
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.328274886797E+02 0.18520E+02 -0.25209E+03 132 0.146E+02 0.427E+01
DAV: 2 -0.209269398369E+03 -0.17644E+03 -0.10480E+03 186 0.451E+01 0.651E+01
DAV: 3 -0.120553179666E+03 0.88716E+02 -0.21293E+02 174 0.293E+01 0.464E+01
DAV: 4 -0.973661169943E+02 0.23187E+02 -0.10098E+02 183 0.165E+01 0.430E+01
DAV: 5 -0.856066064597E+02 0.11760E+02 -0.22956E+01 189 0.619E+00 0.432E+01
DAV: 6 -0.828082148228E+02 0.27984E+01 -0.29297E+01 198 0.339E+00 0.410E+01
DAV: 7 -0.762374115704E+02 0.65708E+01 -0.36061E+00 195 0.236E+00 0.325E+01
DAV: 8 -0.738031120261E+02 0.24343E+01 -0.13171E+01 195 0.330E+00 0.395E+01
DAV: 9 -0.640157206147E+02 0.97874E+01 -0.98946E+00 150 0.393E+00 0.319E+01
DAV: 10 -0.624191548912E+02 0.15966E+01 -0.49530E+00 207 0.159E+00 0.256E+01
DAV: 11 -0.601867040705E+02 0.22325E+01 -0.70114E+00 189 0.212E+00 0.381E+01
DAV: 12 -0.575880090086E+02 0.25987E+01 -0.78411E+00 180 0.254E+00 0.327E+01
DAV: 13 -0.569768969945E+02 0.61111E+00 -0.38603E+00 177 0.180E+00 0.224E+01
DAV: 14 -0.566466612354E+02 0.33024E+00 -0.28713E+00 204 0.139E+00 0.338E+01
DAV: 15 -0.548867963056E+02 0.17599E+01 -0.42749E+00 186 0.162E+00 0.302E+01
DAV: 16 -0.539949084696E+02 0.89189E+00 -0.24610E+00 222 0.116E+00 0.240E+01
DAV: 17 -0.533056088814E+02 0.68930E+00 -0.41017E+00 216 0.129E+00 0.209E+01
DAV: 18 -0.542569822907E+02 -0.95137E+00 -0.35116E+00 162 0.137E+00 0.390E+01
DAV: 19 -0.538506991103E+02 0.40628E+00 -0.75269E+00 177 0.130E+00 0.201E+01
DAV: 20 -0.540738639322E+02 -0.22316E+00 -0.12880E+00 141 0.945E-01 0.180E+01
DAV: 21 -0.546473470350E+02 -0.57348E+00 -0.74802E-01 213 0.685E-01 0.192E+01
DAV: 22 -0.535880905171E+02 0.10593E+01 -0.22253E+00 183 0.768E-01 0.231E+01
DAV: 23 -0.524147165978E+02 0.11734E+01 -0.20582E+00 171 0.110E+00 0.267E+01
DAV: 24 -0.533342962921E+02 -0.91958E+00 -0.17152E+00 210 0.943E-01 0.370E+01
DAV: 25 -0.520593809852E+02 0.12749E+01 -0.15369E+00 210 0.815E-01 0.248E+01
DAV: 26 -0.521013475763E+02 -0.41967E-01 -0.78484E-01 201 0.727E-01 0.276E+01
DAV: 27 -0.518291046315E+02 0.27224E+00 -0.26279E-01 189 0.496E-01 0.218E+01
DAV: 28 -0.518417168038E+02 -0.12612E-01 -0.11253E-01 201 0.281E-01 0.211E+01
DAV: 29 -0.517629336191E+02 0.78783E-01 -0.37288E-01 171 0.363E-01 0.171E+01
DAV: 30 -0.526401961371E+02 -0.87726E+00 -0.29323E+00 228 0.682E-01 0.290E+01
DAV: 31 -0.526952070232E+02 -0.55011E-01 -0.13102E+00 210 0.103E+00 0.272E+01
DAV: 32 -0.532079214349E+02 -0.51271E+00 -0.85759E-01 225 0.691E-01 0.265E+01
DAV: 33 -0.530802975037E+02 0.12762E+00 -0.58714E-01 201 0.639E-01 0.279E+01
DAV: 34 -0.525695758815E+02 0.51072E+00 -0.34231E-01 207 0.363E-01 0.275E+01
DAV: 35 -0.517644311313E+02 0.80514E+00 -0.48808E-01 216 0.399E-01 0.206E+01
DAV: 36 -0.515876926136E+02 0.17674E+00 -0.49684E-01 210 0.395E-01 0.132E+01
DAV: 37 -0.517134107829E+02 -0.12572E+00 -0.35884E-01 189 0.465E-01 0.174E+01
DAV: 38 -0.518604525581E+02 -0.14704E+00 -0.41847E+00 210 0.420E-01 0.179E+01
DAV: 39 -0.517540089756E+02 0.10644E+00 -0.27991E-01 162 0.730E-01 0.182E+01
DAV: 40 -0.517136928213E+02 0.40316E-01 -0.22831E-02 228 0.164E-01 0.182E+01
DAV: 41 -0.516424199873E+02 0.71273E-01 -0.29943E-02 195 0.144E-01 0.171E+01
DAV: 42 -0.516546461170E+02 -0.12226E-01 -0.11081E-02 210 0.125E-01 0.174E+01
DAV: 43 -0.516599359263E+02 -0.52898E-02 -0.46424E-03 210 0.842E-02 0.174E+01
DAV: 44 -0.516875251905E+02 -0.27589E-01 -0.24894E-02 228 0.141E-01 0.173E+01
DAV: 45 -0.516009008442E+02 0.86624E-01 -0.16293E-01 210 0.281E-01 0.161E+01
DAV: 46 -0.515572712349E+02 0.43630E-01 -0.12817E-01 192 0.442E-01 0.144E+01
DAV: 47 -0.517314360082E+02 -0.17416E+00 -0.91601E-01 201 0.446E-01 0.131E+01
DAV: 48 -0.515796981926E+02 0.15174E+00 -0.54918E-01 201 0.733E-01 0.896E+00
DAV: 49 -0.516688936335E+02 -0.89195E-01 -0.76932E-01 210 0.517E-01 0.114E+01
DAV: 50 -0.516330895408E+02 0.35804E-01 -0.79804E-01 192 0.629E-01 0.769E+00
DAV: 51 -0.516924907891E+02 -0.59401E-01 -0.18448E-01 210 0.334E-01 0.744E+00
DAV: 52 -0.516858509534E+02 0.66398E-02 -0.17443E-01 210 0.390E-01 0.476E+00
DAV: 53 -0.517291920517E+02 -0.43341E-01 -0.13487E-01 183 0.306E-01 0.706E+00
DAV: 54 -0.516968644456E+02 0.32328E-01 -0.85540E-02 219 0.262E-01 0.446E+00
DAV: 55 -0.516883578413E+02 0.85066E-02 -0.36498E-02 192 0.194E-01 0.398E+00
DAV: 56 -0.516894176092E+02 -0.10598E-02 -0.16981E-02 201 0.123E-01 0.414E+00
DAV: 57 -0.516887966801E+02 0.62093E-03 -0.25468E-02 228 0.117E-01 0.365E+00
DAV: 58 -0.516904711874E+02 -0.16745E-02 -0.30325E-02 228 0.130E-01 0.365E+00
DAV: 59 -0.516963006415E+02 -0.58295E-02 -0.30326E-02 207 0.151E-01 0.290E+00
DAV: 60 -0.517057606805E+02 -0.94600E-02 -0.31695E-02 237 0.101E-01 0.249E+00
DAV: 61 -0.517134209254E+02 -0.76602E-02 -0.22994E-02 189 0.153E-01 0.226E+00
DAV: 62 -0.517181221275E+02 -0.47012E-02 -0.14503E-02 237 0.964E-02 0.313E+00
DAV: 63 -0.517073298746E+02 0.10792E-01 -0.81173E-03 201 0.113E-01 0.252E+00
DAV: 64 -0.517103802244E+02 -0.30503E-02 -0.49110E-03 228 0.627E-02 0.205E+00
DAV: 65 -0.517108299627E+02 -0.44974E-03 -0.51112E-03 192 0.938E-02 0.910E-01
DAV: 66 -0.517180921593E+02 -0.72622E-02 -0.13477E-03 174 0.743E-02 0.820E-01
DAV: 67 -0.517215323491E+02 -0.34402E-02 -0.29444E-03 228 0.619E-02 0.732E-01
DAV: 68 -0.517238940527E+02 -0.23617E-02 -0.16039E-04 192 0.688E-02 0.493E-01
DAV: 69 -0.517238710157E+02 0.23037E-04 0.33615E-04 162 0.379E-02 0.395E-01
DAV: 70 -0.517235730247E+02 0.29799E-03 0.27804E-03 192 0.197E-02 0.293E-01
DAV: 71 -0.517235603452E+02 0.12679E-04 0.19202E-03 141 0.160E-02 0.311E-01
DAV: 72 -0.517241745762E+02 -0.61423E-03 0.12267E-03 210 0.172E-02 0.932E-01
DAV: 73 -0.517230844753E+02 0.10901E-02 0.49663E-04 168 0.310E-02 0.443E-01
DAV: 74 -0.517231004419E+02 -0.15967E-04 0.80773E-04 156 0.248E-02 0.224E-01
DAV: 75 -0.517234792264E+02 -0.37878E-03 0.69738E-04 135 0.156E-02 0.196E-01
DAV: 76 -0.517236212200E+02 -0.14199E-03 0.12607E-03 111 0.111E-02 0.198E-01
DAV: 77 -0.517238654493E+02 -0.24423E-03 0.41859E-04 198 0.166E-02 0.250E-01
DAV: 78 -0.517237214100E+02 0.14404E-03 0.73937E-05 165 0.222E-02 0.341E-01
DAV: 79 -0.517238257808E+02 -0.10437E-03 0.96834E-05 147 0.191E-02 0.248E-01
DAV: 80 -0.517239219329E+02 -0.96152E-04 0.14578E-04 84 0.139E-02 0.196E-01
DAV: 81 -0.517239559780E+02 -0.34045E-04 0.15572E-04 75 0.737E-03 0.230E-01
DAV: 82 -0.517245718277E+02 -0.61585E-03 -0.11437E-03 183 0.284E-02 0.906E-01
DAV: 83 -0.517235655010E+02 0.10063E-02 -0.17529E-03 156 0.453E-02 0.196E-01
DAV: 84 -0.517241305441E+02 -0.56504E-03 -0.90952E-05 120 0.327E-02 0.139E-01
DAV: 85 -0.517241803122E+02 -0.49768E-04 0.20246E-05 129 0.144E-02 0.885E-02
DAV: 86 -0.517242794831E+02 -0.99171E-04 0.59720E-05 120 0.110E-02 0.581E-02
DAV: 87 -0.517243960423E+02 -0.11656E-03 -0.18860E-06 102 0.796E-03 0.130E-01
DAV: 88 -0.517244180685E+02 -0.22026E-04 0.20433E-06 102 0.118E-02 0.393E-02
DAV: 89 -0.517244562476E+02 -0.38179E-04 0.35771E-05 84 0.792E-03 0.315E-02
DAV: 90 -0.517244741177E+02 -0.17870E-04 0.36371E-05 75 0.418E-03 0.280E-02
DAV: 91 -0.517244886187E+02 -0.14501E-04 0.31403E-05 75 0.332E-03 0.313E-02
DAV: 92 -0.517244967263E+02 -0.81076E-05 0.31904E-05 75 0.281E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
52 F= -.51724497E+02 E0= -.51277094E+02 d E =-.376526E+00
BRION: g(F)= 0.477E+02 g(S)= 0.000E+00 retain N= 15 mean eig=79.27
eig: 816.891207.214 77.822 57.376 14.519 4.737 3.665 1.751 0.562 0.265
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.264283959250E+02 0.25296E+02 -0.33619E+03 132 0.187E+02 0.425E+01
DAV: 2 -0.185147501317E+03 -0.15872E+03 -0.91457E+02 150 0.498E+01 0.648E+01
DAV: 3 -0.127603792200E+03 0.57544E+02 -0.15000E+02 147 0.267E+01 0.521E+01
DAV: 4 -0.921319828229E+02 0.35472E+02 -0.79067E+01 144 0.131E+01 0.400E+01
DAV: 5 -0.779218098326E+02 0.14210E+02 -0.27484E+01 195 0.566E+00 0.375E+01
DAV: 6 -0.758181311611E+02 0.21037E+01 -0.14852E+01 156 0.361E+00 0.429E+01
DAV: 7 -0.716124604108E+02 0.42057E+01 -0.13298E+01 147 0.310E+00 0.404E+01
DAV: 8 -0.660324251929E+02 0.55800E+01 -0.17746E+01 159 0.395E+00 0.334E+01
DAV: 9 -0.627137452088E+02 0.33187E+01 -0.12050E+01 177 0.302E+00 0.353E+01
DAV: 10 -0.600241137599E+02 0.26896E+01 -0.55289E+00 165 0.174E+00 0.275E+01
DAV: 11 -0.586114609996E+02 0.14127E+01 -0.78485E+00 153 0.248E+00 0.416E+01
DAV: 12 -0.556651428133E+02 0.29463E+01 -0.79451E+00 153 0.224E+00 0.392E+01
DAV: 13 -0.519222381569E+02 0.37429E+01 -0.37405E+00 171 0.190E+00 0.267E+01
DAV: 14 -0.527503628471E+02 -0.82812E+00 -0.52009E+00 222 0.170E+00 0.310E+01
DAV: 15 -0.535982299970E+02 -0.84787E+00 -0.10827E+01 186 0.186E+00 0.237E+01
DAV: 16 -0.536479898358E+02 -0.49760E-01 -0.13672E+00 186 0.123E+00 0.205E+01
DAV: 17 -0.530129153141E+02 0.63507E+00 -0.15033E+00 192 0.806E-01 0.202E+01
DAV: 18 -0.524293095758E+02 0.58361E+00 -0.15981E+00 204 0.935E-01 0.186E+01
DAV: 19 -0.520331738593E+02 0.39614E+00 -0.49495E+00 201 0.148E+00 0.194E+01
DAV: 20 -0.543506490317E+02 -0.23175E+01 -0.91683E+00 210 0.178E+00 0.337E+01
DAV: 21 -0.533425289356E+02 0.10081E+01 -0.23972E+00 189 0.148E+00 0.302E+01
DAV: 22 -0.523331210542E+02 0.10094E+01 -0.55670E-01 216 0.574E-01 0.292E+01
DAV: 23 -0.516129028467E+02 0.72022E+00 -0.32682E-01 210 0.393E-01 0.248E+01
DAV: 24 -0.510694668530E+02 0.54344E+00 -0.99904E-01 192 0.472E-01 0.141E+01
DAV: 25 -0.510193848030E+02 0.50082E-01 -0.17769E-01 174 0.460E-01 0.155E+01
DAV: 26 -0.510387083400E+02 -0.19324E-01 -0.44883E-02 219 0.126E-01 0.151E+01
DAV: 27 -0.510828536330E+02 -0.44145E-01 -0.70294E-02 192 0.322E-01 0.159E+01
DAV: 28 -0.510964832008E+02 -0.13630E-01 -0.14618E-02 219 0.110E-01 0.157E+01
DAV: 29 -0.514575424761E+02 -0.36106E+00 -0.62924E-01 228 0.396E-01 0.231E+01
DAV: 30 -0.515460916915E+02 -0.88549E-01 -0.59401E-01 198 0.479E-01 0.244E+01
DAV: 31 -0.514469955453E+02 0.99096E-01 -0.51565E+00 210 0.634E-01 0.170E+01
DAV: 32 -0.517929344721E+02 -0.34594E+00 -0.26386E+00 162 0.228E+00 0.186E+01
DAV: 33 -0.513569277834E+02 0.43601E+00 -0.78868E-01 219 0.748E-01 0.153E+01
DAV: 34 -0.519309381220E+02 -0.57401E+00 -0.27155E+00 219 0.947E-01 0.277E+01
DAV: 35 -0.519037435930E+02 0.27195E-01 -0.89945E-02 198 0.621E-01 0.278E+01
DAV: 36 -0.520023796594E+02 -0.98636E-01 -0.13637E-01 219 0.236E-01 0.292E+01
DAV: 37 -0.520303455374E+02 -0.27966E-01 -0.13646E-01 189 0.405E-01 0.294E+01
DAV: 38 -0.517433919866E+02 0.28695E+00 -0.19736E-01 228 0.287E-01 0.266E+01
DAV: 39 -0.523614103016E+02 -0.61802E+00 -0.45575E-01 198 0.498E-01 0.301E+01
DAV: 40 -0.519352214314E+02 0.42619E+00 -0.25569E-01 228 0.423E-01 0.278E+01
DAV: 41 -0.514114953038E+02 0.52373E+00 -0.72906E-01 186 0.435E-01 0.181E+01
DAV: 42 -0.520533812839E+02 -0.64189E+00 -0.10805E+00 216 0.496E-01 0.276E+01
DAV: 43 -0.522504719941E+02 -0.19709E+00 -0.16302E-01 198 0.470E-01 0.281E+01
DAV: 44 -0.521749866584E+02 0.75485E-01 -0.11976E-01 219 0.296E-01 0.265E+01
DAV: 45 -0.521543401904E+02 0.20646E-01 -0.38001E-02 225 0.207E-01 0.261E+01
DAV: 46 -0.520843700145E+02 0.69970E-01 -0.17639E-02 210 0.117E-01 0.252E+01
DAV: 47 -0.520407266235E+02 0.43643E-01 -0.62626E-01 216 0.362E-01 0.251E+01
DAV: 48 -0.522307520949E+02 -0.19003E+00 -0.14058E-01 192 0.354E-01 0.264E+01
DAV: 49 -0.517861558395E+02 0.44460E+00 -0.50708E-02 237 0.254E-01 0.236E+01
DAV: 50 -0.517635387844E+02 0.22617E-01 -0.12742E-02 189 0.240E-01 0.239E+01
DAV: 51 -0.517960866430E+02 -0.32548E-01 -0.29666E-03 201 0.889E-02 0.240E+01
DAV: 52 -0.514140809670E+02 0.38201E+00 -0.12627E+00 189 0.536E-01 0.122E+01
DAV: 53 -0.512521671102E+02 0.16191E+00 -0.80036E-02 159 0.532E-01 0.135E+01
DAV: 54 -0.512708696298E+02 -0.18703E-01 -0.17302E-01 183 0.371E-01 0.166E+01
DAV: 55 -0.514717404055E+02 -0.20087E+00 -0.68670E-02 192 0.242E-01 0.187E+01
DAV: 56 -0.513865387314E+02 0.85202E-01 -0.34234E-02 213 0.192E-01 0.173E+01
DAV: 57 -0.512144876417E+02 0.17205E+00 -0.87296E-02 210 0.189E-01 0.141E+01
DAV: 58 -0.511723791970E+02 0.42108E-01 -0.71822E-03 195 0.167E-01 0.141E+01
DAV: 59 -0.511269236908E+02 0.45456E-01 -0.81871E-03 219 0.634E-02 0.135E+01
DAV: 60 -0.511232243025E+02 0.36994E-02 -0.40959E-03 162 0.956E-02 0.135E+01
DAV: 61 -0.511105585858E+02 0.12666E-01 -0.94489E-03 210 0.375E-02 0.132E+01
DAV: 62 -0.511118231487E+02 -0.12646E-02 -0.13819E-01 228 0.231E-01 0.122E+01
DAV: 63 -0.510583068952E+02 0.53516E-01 -0.13671E-01 219 0.286E-01 0.115E+01
DAV: 64 -0.510392178148E+02 0.19089E-01 -0.16423E-02 210 0.194E-01 0.113E+01
DAV: 65 -0.510240998513E+02 0.15118E-01 -0.97835E-02 228 0.150E-01 0.966E+00
DAV: 66 -0.510692362480E+02 -0.45136E-01 -0.12901E-01 156 0.451E-01 0.879E+00
DAV: 67 -0.511870250892E+02 -0.11779E+00 -0.62738E-01 228 0.433E-01 0.926E+00
DAV: 68 -0.511629329721E+02 0.24092E-01 -0.91993E-01 198 0.776E-01 0.714E+00
DAV: 69 -0.512011491971E+02 -0.38216E-01 -0.23140E-01 210 0.621E-01 0.620E+00
DAV: 70 -0.511981861595E+02 0.29630E-02 -0.87874E-02 216 0.335E-01 0.519E+00
DAV: 71 -0.512101754871E+02 -0.11989E-01 -0.65769E-02 219 0.225E-01 0.570E+00
DAV: 72 -0.513565118493E+02 -0.14634E+00 -0.44477E-01 189 0.669E-01 0.116E+01
DAV: 73 -0.511841210712E+02 0.17239E+00 -0.10263E-01 174 0.440E-01 0.116E+01
DAV: 74 -0.512645636662E+02 -0.80443E-01 -0.76284E-02 228 0.247E-01 0.145E+01
DAV: 75 -0.512600672751E+02 0.44964E-02 -0.10964E-02 201 0.171E-01 0.155E+01
DAV: 76 -0.512386317561E+02 0.21436E-01 -0.45208E-03 228 0.748E-02 0.153E+01
DAV: 77 -0.510462801425E+02 0.19235E+00 -0.51559E-01 165 0.726E-01 0.684E+00
DAV: 78 -0.511946847286E+02 -0.14840E+00 -0.12106E-01 210 0.443E-01 0.789E+00
DAV: 79 -0.511748016002E+02 0.19883E-01 -0.33672E-02 225 0.243E-01 0.771E+00
DAV: 80 -0.512076464025E+02 -0.32845E-01 -0.72601E-02 201 0.171E-01 0.998E+00
DAV: 81 -0.512391862857E+02 -0.31540E-01 -0.42803E-02 150 0.155E-01 0.115E+01
DAV: 82 -0.513275398764E+02 -0.88354E-01 -0.12784E-01 228 0.220E-01 0.121E+01
DAV: 83 -0.513450618717E+02 -0.17522E-01 -0.11233E-01 225 0.236E-01 0.123E+01
DAV: 84 -0.513079819042E+02 0.37080E-01 -0.53776E-02 183 0.197E-01 0.123E+01
DAV: 85 -0.513074231796E+02 0.55872E-03 -0.21262E-02 225 0.149E-01 0.120E+01
DAV: 86 -0.514100312627E+02 -0.10261E+00 -0.86658E-03 192 0.139E-01 0.125E+01
DAV: 87 -0.521756018380E+02 -0.76557E+00 -0.57216E-01 210 0.562E-01 0.182E+01
DAV: 88 -0.518449476533E+02 0.33065E+00 -0.48403E-01 198 0.512E-01 0.143E+01
DAV: 89 -0.517675991468E+02 0.77349E-01 -0.15422E-01 219 0.324E-01 0.132E+01
DAV: 90 -0.518712135103E+02 -0.10361E+00 -0.96949E-03 210 0.205E-01 0.134E+01
DAV: 91 -0.519525859389E+02 -0.81372E-01 -0.25414E-03 219 0.125E-01 0.137E+01
DAV: 92 -0.518896429880E+02 0.62943E-01 -0.52640E-02 228 0.171E-01 0.130E+01
DAV: 93 -0.518157370010E+02 0.73906E-01 -0.38862E-02 210 0.212E-01 0.129E+01
DAV: 94 -0.516723257856E+02 0.14341E+00 -0.20333E-02 237 0.175E-01 0.123E+01
DAV: 95 -0.515517178877E+02 0.12061E+00 -0.14699E-02 183 0.151E-01 0.122E+01
DAV: 96 -0.513784570257E+02 0.17326E+00 -0.30184E-02 225 0.168E-01 0.116E+01
DAV: 97 -0.509850798127E+02 0.39338E+00 -0.32103E+00 150 0.723E-01 0.951E+00
DAV: 98 -0.509478844330E+02 0.37195E-01 -0.12997E+00 180 0.114E+00 0.804E+00
DAV: 99 -0.509213009021E+02 0.26584E-01 -0.41346E-02 219 0.249E-01 0.726E+00
DAV: 100 -0.512103256998E+02 -0.28902E+00 -0.70957E-01 153 0.731E-01 0.660E+00
DAV: 101 -0.513712047625E+02 -0.16088E+00 -0.29618E-01 210 0.505E-01 0.706E+00
DAV: 102 -0.512864927641E+02 0.84712E-01 -0.15393E-01 216 0.501E-01 0.599E+00
DAV: 103 -0.512233539459E+02 0.63139E-01 -0.39584E-02 201 0.261E-01 0.557E+00
DAV: 104 -0.511771853356E+02 0.46169E-01 -0.28378E-02 210 0.201E-01 0.485E+00
DAV: 105 -0.511590625973E+02 0.18123E-01 -0.51751E-03 171 0.132E-01 0.439E+00
DAV: 106 -0.511661233213E+02 -0.70607E-02 -0.12759E-03 210 0.707E-02 0.418E+00
DAV: 107 -0.511721179485E+02 -0.59946E-02 -0.38533E-02 228 0.128E-01 0.360E+00
DAV: 108 -0.512038126368E+02 -0.31695E-01 -0.28858E-02 198 0.168E-01 0.345E+00
DAV: 109 -0.512134796149E+02 -0.96670E-02 -0.28814E-02 219 0.141E-01 0.416E+00
DAV: 110 -0.511911608340E+02 0.22319E-01 -0.27786E-02 189 0.126E-01 0.296E+00
DAV: 111 -0.512141565124E+02 -0.22996E-01 -0.11327E-02 156 0.101E-01 0.283E+00
DAV: 112 -0.512307422666E+02 -0.16586E-01 -0.36740E-03 192 0.758E-02 0.289E+00
DAV: 113 -0.512282689028E+02 0.24734E-02 -0.52487E-03 174 0.610E-02 0.289E+00
DAV: 114 -0.512202981084E+02 0.79708E-02 -0.10108E-02 189 0.545E-02 0.276E+00
DAV: 115 -0.512307855302E+02 -0.10487E-01 -0.18751E-03 165 0.588E-02 0.288E+00
DAV: 116 -0.512407066964E+02 -0.99212E-02 -0.39835E-03 153 0.586E-02 0.361E+00
DAV: 117 -0.512470689539E+02 -0.63623E-02 -0.87995E-04 183 0.682E-02 0.381E+00
DAV: 118 -0.512427097830E+02 0.43592E-02 -0.22437E-02 135 0.536E-02 0.299E+00
DAV: 119 -0.512372598824E+02 0.54499E-02 -0.67092E-04 156 0.639E-02 0.310E+00
DAV: 120 -0.512359873569E+02 0.12725E-02 -0.67140E-04 198 0.292E-02 0.313E+00
DAV: 121 -0.512370872809E+02 -0.10999E-02 -0.32992E-05 147 0.232E-02 0.312E+00
DAV: 122 -0.512375660449E+02 -0.47876E-03 -0.52268E-03 180 0.292E-02 0.318E+00
DAV: 123 -0.512293200806E+02 0.82460E-02 -0.18174E-03 183 0.443E-02 0.310E+00
DAV: 124 -0.512311267386E+02 -0.18067E-02 -0.23537E-03 144 0.327E-02 0.316E+00
DAV: 125 -0.512354797704E+02 -0.43530E-02 -0.22624E-04 156 0.259E-02 0.313E+00
DAV: 126 -0.512344608135E+02 0.10190E-02 -0.53949E-05 135 0.116E-02 0.314E+00
DAV: 127 -0.512358201956E+02 -0.13594E-02 -0.10627E-04 129 0.109E-02 0.323E+00
DAV: 128 -0.512363128258E+02 -0.49263E-03 -0.21936E-04 99 0.148E-02 0.324E+00
DAV: 129 -0.512374376067E+02 -0.11248E-02 -0.29674E-04 138 0.173E-02 0.313E+00
DAV: 130 -0.512356874664E+02 0.17501E-02 -0.95936E-05 108 0.145E-02 0.313E+00
DAV: 131 -0.512337099713E+02 0.19775E-02 -0.26324E-06 84 0.819E-03 0.313E+00
DAV: 132 -0.512365027246E+02 -0.27928E-02 -0.39742E-03 171 0.386E-02 0.350E+00
DAV: 133 -0.512421768068E+02 -0.56741E-02 -0.25015E-03 138 0.571E-02 0.319E+00
DAV: 134 -0.512402493311E+02 0.19275E-02 -0.62956E-04 153 0.333E-02 0.313E+00
DAV: 135 -0.512363662777E+02 0.38831E-02 -0.83918E-04 156 0.292E-02 0.305E+00
DAV: 136 -0.512326442062E+02 0.37221E-02 -0.36631E-05 117 0.196E-02 0.304E+00
DAV: 137 -0.512335018407E+02 -0.85763E-03 -0.62788E-03 192 0.429E-02 0.347E+00
DAV: 138 -0.512429870697E+02 -0.94852E-02 -0.11505E-03 171 0.562E-02 0.338E+00
DAV: 139 -0.512417145327E+02 0.12725E-02 -0.39345E-04 174 0.278E-02 0.327E+00
DAV: 140 -0.512402760678E+02 0.14385E-02 -0.12527E-04 156 0.206E-02 0.319E+00
DAV: 141 -0.512398171081E+02 0.45896E-03 -0.17884E-05 93 0.104E-02 0.315E+00
DAV: 142 -0.512433134534E+02 -0.34963E-02 -0.43229E-02 156 0.204E-01 0.248E+00
DAV: 143 -0.512590571152E+02 -0.15744E-01 -0.40252E-02 135 0.212E-01 0.184E+00
DAV: 144 -0.512692384830E+02 -0.10181E-01 -0.60695E-03 210 0.129E-01 0.290E+00
DAV: 145 -0.512613021861E+02 0.79363E-02 -0.42417E-03 192 0.968E-02 0.195E+00
DAV: 146 -0.512632732620E+02 -0.19711E-02 -0.64743E-04 192 0.420E-02 0.160E+00
DAV: 147 -0.512659769380E+02 -0.27037E-02 -0.29795E-03 198 0.458E-02 0.866E-01
DAV: 148 -0.512714365641E+02 -0.54596E-02 -0.95222E-04 174 0.568E-02 0.638E-01
DAV: 149 -0.512733912439E+02 -0.19547E-02 -0.62723E-04 198 0.343E-02 0.543E-01
DAV: 150 -0.512746995961E+02 -0.13084E-02 -0.58726E-04 174 0.410E-02 0.339E-01
DAV: 151 -0.512763848117E+02 -0.16852E-02 -0.35730E-04 210 0.357E-02 0.325E-01
DAV: 152 -0.512772396413E+02 -0.85483E-03 -0.40641E-04 189 0.320E-02 0.182E-01
DAV: 153 -0.512778337948E+02 -0.59415E-03 -0.15418E-04 174 0.317E-02 0.111E-01
DAV: 154 -0.512779286629E+02 -0.94868E-04 -0.28313E-05 99 0.114E-02 0.635E-02
DAV: 155 -0.512780199118E+02 -0.91249E-04 -0.11896E-05 75 0.723E-03 0.793E-02
DAV: 156 -0.512781283512E+02 -0.10844E-03 -0.56691E-05 135 0.827E-03 0.509E-02
DAV: 157 -0.512782039062E+02 -0.75555E-04 -0.17754E-05 84 0.903E-03 0.410E-02
DAV: 158 -0.512782320622E+02 -0.28156E-04 -0.17778E-05 72 0.672E-03 0.416E-02
DAV: 159 -0.512782781413E+02 -0.46079E-04 -0.11761E-05 75 0.562E-03 0.391E-02
DAV: 160 -0.512783095532E+02 -0.31412E-04 -0.77462E-06 72 0.489E-03 0.349E-02
DAV: 161 -0.512783461462E+02 -0.36593E-04 -0.78583E-06 75 0.453E-03 0.429E-02
DAV: 162 -0.512783280395E+02 0.18107E-04 -0.10280E-05 72 0.401E-03 0.382E-02
DAV: 163 -0.512783546508E+02 -0.26611E-04 -0.80228E-06 66 0.487E-03 0.192E-02
DAV: 164 -0.512784123735E+02 -0.57723E-04 -0.15423E-05 111 0.589E-03 0.193E-02
DAV: 165 -0.512784238902E+02 -0.11517E-04 -0.33594E-06 81 0.421E-03 0.147E-02
DAV: 166 -0.512784345204E+02 -0.10630E-04 -0.23137E-06 75 0.274E-03 0.803E-03
DAV: 167 -0.512784362177E+02 -0.16973E-05 -0.19032E-06 75 0.233E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
53 F= -.51278436E+02 E0= -.50843494E+02 d E =0.446061E+00
BRION: g(F)= 0.727E+02 g(S)= 0.000E+00 retain N= 15 mean eig=43.66
eig: 264.317264.317 47.560 47.560 12.946 7.288 2.066 2.066 2.094 0.545
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.452682411708E+02 0.60102E+01 -0.13159E+03 132 0.120E+02 0.305E+01
DAV: 2 -0.146622342739E+03 -0.10135E+03 -0.48500E+02 213 0.412E+01 0.577E+01
DAV: 3 -0.108181169478E+03 0.38441E+02 -0.22972E+02 171 0.206E+01 0.462E+01
DAV: 4 -0.804227554707E+02 0.27758E+02 -0.25263E+01 171 0.969E+00 0.353E+01
DAV: 5 -0.726080364984E+02 0.78147E+01 -0.24179E+01 180 0.494E+00 0.394E+01
DAV: 6 -0.704966138948E+02 0.21114E+01 -0.71824E+00 195 0.185E+00 0.301E+01
DAV: 7 -0.666909537411E+02 0.38057E+01 -0.34775E+00 192 0.193E+00 0.311E+01
DAV: 8 -0.642822117978E+02 0.24087E+01 -0.82775E+00 171 0.248E+00 0.290E+01
DAV: 9 -0.616800932976E+02 0.26021E+01 -0.59353E+00 183 0.195E+00 0.258E+01
DAV: 10 -0.603844207648E+02 0.12957E+01 -0.36120E+00 153 0.145E+00 0.249E+01
DAV: 11 -0.579041132547E+02 0.24803E+01 -0.19918E+00 165 0.114E+00 0.232E+01
DAV: 12 -0.567508447604E+02 0.11533E+01 -0.13234E+00 171 0.787E-01 0.204E+01
DAV: 13 -0.569891478398E+02 -0.23830E+00 -0.32186E+00 210 0.123E+00 0.282E+01
DAV: 14 -0.561337733140E+02 0.85537E+00 -0.16932E+00 180 0.874E-01 0.190E+01
DAV: 15 -0.557524373116E+02 0.38134E+00 -0.17966E+00 192 0.773E-01 0.217E+01
DAV: 16 -0.521132119289E+02 0.36392E+01 -0.33120E+00 168 0.175E+00 0.142E+01
DAV: 17 -0.519765485923E+02 0.13666E+00 -0.20777E+00 225 0.101E+00 0.211E+01
DAV: 18 -0.518019105701E+02 0.17464E+00 -0.28827E+00 219 0.113E+00 0.123E+01
DAV: 19 -0.517118269689E+02 0.90084E-01 -0.85908E-01 228 0.800E-01 0.144E+01
DAV: 20 -0.515614418162E+02 0.15039E+00 -0.11090E+00 192 0.962E-01 0.109E+01
DAV: 21 -0.517470001409E+02 -0.18556E+00 -0.20923E+00 228 0.795E-01 0.157E+01
DAV: 22 -0.520565966310E+02 -0.30960E+00 -0.42394E+00 165 0.238E+00 0.250E+01
DAV: 23 -0.516845704087E+02 0.37203E+00 -0.18635E+00 216 0.103E+00 0.178E+01
DAV: 24 -0.517852362065E+02 -0.10067E+00 -0.21786E+00 219 0.105E+00 0.133E+01
DAV: 25 -0.518145498914E+02 -0.29314E-01 -0.87849E-01 174 0.106E+00 0.144E+01
DAV: 26 -0.516153029908E+02 0.19925E+00 -0.75879E-01 228 0.669E-01 0.984E+00
DAV: 27 -0.519511157319E+02 -0.33581E+00 -0.10825E+00 189 0.856E-01 0.204E+01
DAV: 28 -0.518637928157E+02 0.87323E-01 -0.72362E-01 219 0.639E-01 0.170E+01
DAV: 29 -0.519528252026E+02 -0.89032E-01 -0.43501E-01 210 0.494E-01 0.226E+01
DAV: 30 -0.524325118101E+02 -0.47969E+00 -0.59188E-01 228 0.499E-01 0.313E+01
DAV: 31 -0.523926527730E+02 0.39859E-01 -0.61382E-02 192 0.439E-01 0.313E+01
DAV: 32 -0.523856962913E+02 0.69565E-02 -0.54602E-02 228 0.139E-01 0.313E+01
DAV: 33 -0.524719182498E+02 -0.86222E-01 -0.56854E-02 201 0.259E-01 0.322E+01
DAV: 34 -0.525376712161E+02 -0.65753E-01 -0.38677E-02 228 0.169E-01 0.328E+01
DAV: 35 -0.526289769772E+02 -0.91306E-01 -0.20225E-02 210 0.119E-01 0.335E+01
DAV: 36 -0.524061529078E+02 0.22282E+00 -0.45487E-02 219 0.151E-01 0.316E+01
DAV: 37 -0.521863338010E+02 0.21982E+00 -0.23316E-01 237 0.247E-01 0.298E+01
DAV: 38 -0.516473550779E+02 0.53898E+00 -0.51635E-01 219 0.490E-01 0.171E+01
DAV: 39 -0.515693497202E+02 0.78005E-01 -0.99223E-01 219 0.626E-01 0.838E+00
DAV: 40 -0.516756513817E+02 -0.10630E+00 -0.36889E-01 219 0.641E-01 0.917E+00
DAV: 41 -0.516936708012E+02 -0.18019E-01 -0.25856E-01 228 0.420E-01 0.914E+00
DAV: 42 -0.518076423551E+02 -0.11397E+00 -0.31259E-01 207 0.401E-01 0.125E+01
DAV: 43 -0.517798755004E+02 0.27767E-01 -0.37669E-02 192 0.290E-01 0.122E+01
DAV: 44 -0.516771483159E+02 0.10273E+00 -0.79738E-02 216 0.180E-01 0.922E+00
DAV: 45 -0.516278241725E+02 0.49324E-01 -0.56945E-02 219 0.208E-01 0.637E+00
DAV: 46 -0.516457289046E+02 -0.17905E-01 -0.28444E-01 216 0.280E-01 0.741E+00
DAV: 47 -0.516790116957E+02 -0.33283E-01 -0.45110E-02 219 0.280E-01 0.107E+01
DAV: 48 -0.515991164237E+02 0.79895E-01 -0.12276E-01 189 0.217E-01 0.509E+00
DAV: 49 -0.516070095301E+02 -0.78931E-02 -0.54478E-02 228 0.157E-01 0.330E+00
DAV: 50 -0.516279217188E+02 -0.20912E-01 -0.13812E-02 225 0.160E-01 0.358E+00
DAV: 51 -0.516493849661E+02 -0.21463E-01 -0.10131E-01 192 0.168E-01 0.593E+00
DAV: 52 -0.516392486287E+02 0.10136E-01 -0.75066E-02 210 0.158E-01 0.397E+00
DAV: 53 -0.516344991028E+02 0.47495E-02 -0.12238E-02 192 0.113E-01 0.264E+00
DAV: 54 -0.516522190471E+02 -0.17720E-01 -0.25636E-02 225 0.908E-02 0.482E+00
DAV: 55 -0.516355915061E+02 0.16628E-01 -0.14624E-02 210 0.109E-01 0.292E+00
DAV: 56 -0.516383600276E+02 -0.27685E-02 -0.67395E-02 225 0.133E-01 0.309E+00
DAV: 57 -0.516402112413E+02 -0.18512E-02 -0.44780E-03 183 0.143E-01 0.236E+00
DAV: 58 -0.516410411577E+02 -0.82992E-03 -0.10627E-03 201 0.540E-02 0.237E+00
DAV: 59 -0.516389968469E+02 0.20443E-02 -0.34465E-03 219 0.404E-02 0.169E+00
DAV: 60 -0.516400906441E+02 -0.10938E-02 -0.32954E-04 156 0.369E-02 0.157E+00
DAV: 61 -0.516405561796E+02 -0.46554E-03 -0.19211E-03 219 0.271E-02 0.140E+00
DAV: 62 -0.516407570933E+02 -0.20091E-03 -0.29727E-04 156 0.334E-02 0.136E+00
DAV: 63 -0.516409742359E+02 -0.21714E-03 -0.27679E-04 126 0.142E-02 0.135E+00
DAV: 64 -0.516410922826E+02 -0.11805E-03 -0.14225E-04 147 0.172E-02 0.133E+00
DAV: 65 -0.516412602351E+02 -0.16795E-03 -0.48703E-05 117 0.116E-02 0.131E+00
DAV: 66 -0.516414237306E+02 -0.16350E-03 -0.48625E-05 156 0.978E-03 0.128E+00
DAV: 67 -0.516415690923E+02 -0.14536E-03 -0.63217E-05 117 0.835E-03 0.125E+00
DAV: 68 -0.516416203594E+02 -0.51267E-04 -0.38782E-05 102 0.916E-03 0.122E+00
DAV: 69 -0.516416752623E+02 -0.54903E-04 -0.57843E-05 126 0.879E-03 0.117E+00
DAV: 70 -0.516418041056E+02 -0.12884E-03 -0.35350E-05 111 0.877E-03 0.113E+00
DAV: 71 -0.516419644785E+02 -0.16037E-03 -0.12613E-05 81 0.731E-03 0.109E+00
DAV: 72 -0.516421414641E+02 -0.17699E-03 -0.57245E-06 102 0.567E-03 0.107E+00
DAV: 73 -0.516422128442E+02 -0.71380E-04 -0.86904E-05 153 0.661E-03 0.103E+00
DAV: 74 -0.516422841257E+02 -0.71281E-04 -0.34170E-05 129 0.924E-03 0.985E-01
DAV: 75 -0.516425045640E+02 -0.22044E-03 -0.12330E-05 99 0.636E-03 0.969E-01
DAV: 76 -0.516424382324E+02 0.66332E-04 -0.37518E-05 93 0.784E-03 0.902E-01
DAV: 77 -0.516405564886E+02 0.18817E-02 -0.45668E-03 210 0.750E-02 0.179E-01
DAV: 78 -0.516429325831E+02 -0.23761E-02 -0.74465E-04 144 0.727E-02 0.213E-01
DAV: 79 -0.516431564418E+02 -0.22386E-03 -0.30142E-04 228 0.281E-02 0.176E-01
DAV: 80 -0.516432853548E+02 -0.12891E-03 -0.14787E-04 171 0.193E-02 0.822E-02
DAV: 81 -0.516434810515E+02 -0.19570E-03 -0.58789E-05 147 0.127E-02 0.751E-02
DAV: 82 -0.516436519137E+02 -0.17086E-03 -0.85275E-05 162 0.110E-02 0.759E-02
DAV: 83 -0.516438269317E+02 -0.17502E-03 -0.51109E-05 102 0.129E-02 0.568E-02
DAV: 84 -0.516439473393E+02 -0.12041E-03 -0.20692E-05 111 0.805E-03 0.376E-02
DAV: 85 -0.516440143828E+02 -0.67044E-04 -0.14485E-05 93 0.645E-03 0.388E-02
DAV: 86 -0.516440646176E+02 -0.50235E-04 -0.10603E-05 75 0.536E-03 0.381E-02
DAV: 87 -0.516441103693E+02 -0.45752E-04 -0.32632E-05 102 0.560E-03 0.428E-02
DAV: 88 -0.516441855789E+02 -0.75210E-04 -0.66784E-05 129 0.781E-03 0.246E-02
DAV: 89 -0.516442006777E+02 -0.15099E-04 -0.74182E-06 93 0.618E-03 0.238E-02
DAV: 90 -0.516442063016E+02 -0.56239E-05 -0.17168E-06 75 0.272E-03
54 F= -.51644206E+02 E0= -.51197648E+02 d E =-.365770E+00
BRION: g(F)= 0.714E+02 g(S)= 0.000E+00 retain N= 15 mean eig=38.02
eig: 248.504118.554118.554 32.602 25.306 11.956 6.567 2.388 1.548 1.163
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.505511151893E+02 0.10931E+01 -0.64066E+02 132 0.885E+01 0.172E+01
DAV: 2 -0.108688124445E+03 -0.58137E+02 -0.29899E+02 204 0.266E+01 0.548E+01
DAV: 3 -0.869740421200E+02 0.21714E+02 -0.69939E+01 156 0.131E+01 0.478E+01
DAV: 4 -0.670872688686E+02 0.19887E+02 -0.12058E+01 147 0.693E+00 0.330E+01
DAV: 5 -0.608092559290E+02 0.62780E+01 -0.25963E+01 153 0.655E+00 0.350E+01
DAV: 6 -0.582835714132E+02 0.25257E+01 -0.71852E+00 156 0.253E+00 0.327E+01
DAV: 7 -0.573195685533E+02 0.96400E+00 -0.94399E+00 183 0.191E+00 0.333E+01
DAV: 8 -0.553886708770E+02 0.19309E+01 -0.47262E+00 177 0.188E+00 0.261E+01
DAV: 9 -0.542530924213E+02 0.11356E+01 -0.16979E+00 198 0.849E-01 0.185E+01
DAV: 10 -0.539270172629E+02 0.32608E+00 -0.17087E+00 192 0.133E+00 0.190E+01
DAV: 11 -0.542738616284E+02 -0.34684E+00 -0.54149E+00 216 0.136E+00 0.204E+01
DAV: 12 -0.536004927194E+02 0.67337E+00 -0.42355E+00 171 0.178E+00 0.164E+01
DAV: 13 -0.533577652923E+02 0.24273E+00 -0.13486E+00 198 0.964E-01 0.134E+01
DAV: 14 -0.529903844538E+02 0.36738E+00 -0.81080E-01 201 0.960E-01 0.130E+01
DAV: 15 -0.529543800896E+02 0.36004E-01 -0.16989E+00 210 0.882E-01 0.206E+01
DAV: 16 -0.526120119795E+02 0.34237E+00 -0.24294E+00 198 0.120E+00 0.181E+01
DAV: 17 -0.526258846739E+02 -0.13873E-01 -0.26397E+00 201 0.154E+00 0.111E+01
DAV: 18 -0.527662169828E+02 -0.14033E+00 -0.20889E+00 162 0.215E+00 0.166E+01
DAV: 19 -0.525759212639E+02 0.19030E+00 -0.48219E-01 228 0.589E-01 0.752E+00
DAV: 20 -0.527016120170E+02 -0.12569E+00 -0.95464E-01 198 0.576E-01 0.670E+00
DAV: 21 -0.529556992918E+02 -0.25409E+00 -0.12586E+00 201 0.824E-01 0.168E+01
DAV: 22 -0.527246940764E+02 0.23101E+00 -0.94762E-01 162 0.860E-01 0.154E+01
DAV: 23 -0.527431909825E+02 -0.18497E-01 -0.10905E+00 228 0.692E-01 0.154E+01
DAV: 24 -0.527374209496E+02 0.57700E-02 -0.23114E-01 189 0.814E-01 0.152E+01
DAV: 25 -0.527256996862E+02 0.11721E-01 -0.16745E-01 228 0.288E-01 0.150E+01
DAV: 26 -0.526460066876E+02 0.79693E-01 -0.16977E-01 219 0.393E-01 0.114E+01
DAV: 27 -0.526461524782E+02 -0.14579E-03 -0.21070E-01 228 0.309E-01 0.905E+00
DAV: 28 -0.527323559300E+02 -0.86203E-01 -0.34609E-01 207 0.419E-01 0.129E+01
DAV: 29 -0.527571864774E+02 -0.24831E-01 -0.46774E-01 237 0.439E-01 0.147E+01
DAV: 30 -0.526700792168E+02 0.87107E-01 -0.21803E-01 207 0.341E-01 0.116E+01
DAV: 31 -0.526860746191E+02 -0.15995E-01 -0.24388E-01 237 0.302E-01 0.116E+01
DAV: 32 -0.527181539619E+02 -0.32079E-01 -0.68616E-02 198 0.268E-01 0.129E+01
DAV: 33 -0.526286323839E+02 0.89522E-01 -0.70276E-02 228 0.195E-01 0.847E+00
DAV: 34 -0.526043721306E+02 0.24260E-01 -0.71968E-02 237 0.203E-01 0.427E+00
DAV: 35 -0.526270487593E+02 -0.22677E-01 -0.37862E-02 201 0.219E-01 0.430E+00
DAV: 36 -0.526486872457E+02 -0.21638E-01 -0.51545E-02 210 0.173E-01 0.627E+00
DAV: 37 -0.526711603741E+02 -0.22473E-01 -0.31583E-02 219 0.161E-01 0.876E+00
DAV: 38 -0.526392740846E+02 0.31886E-01 -0.33253E-02 201 0.146E-01 0.727E+00
DAV: 39 -0.526079391845E+02 0.31335E-01 -0.66207E-02 228 0.162E-01 0.307E+00
DAV: 40 -0.526198127115E+02 -0.11874E-01 -0.54373E-02 201 0.207E-01 0.308E+00
DAV: 41 -0.526233602746E+02 -0.35476E-02 -0.79915E-03 192 0.144E-01 0.205E+00
DAV: 42 -0.526251246514E+02 -0.17644E-02 -0.72680E-03 219 0.941E-02 0.198E+00
DAV: 43 -0.526258132203E+02 -0.68857E-03 -0.96746E-03 219 0.805E-02 0.207E+00
DAV: 44 -0.526240669860E+02 0.17462E-02 -0.37896E-03 192 0.792E-02 0.146E+00
DAV: 45 -0.526244339454E+02 -0.36696E-03 -0.11691E-03 210 0.544E-02 0.120E+00
DAV: 46 -0.526254984491E+02 -0.10645E-02 -0.91310E-04 192 0.462E-02 0.127E+00
DAV: 47 -0.526245607694E+02 0.93768E-03 -0.41062E-03 228 0.478E-02 0.544E-01
DAV: 48 -0.526257602771E+02 -0.11995E-02 -0.13261E-03 156 0.662E-02 0.544E-01
DAV: 49 -0.526260087160E+02 -0.24844E-03 -0.54165E-04 192 0.398E-02 0.361E-01
DAV: 50 -0.526259366063E+02 0.72110E-04 -0.76589E-04 183 0.307E-02 0.194E-01
DAV: 51 -0.526261998201E+02 -0.26321E-03 -0.21904E-04 165 0.257E-02 0.179E-01
DAV: 52 -0.526262792922E+02 -0.79472E-04 -0.20938E-04 111 0.150E-02 0.105E-01
DAV: 53 -0.526263767981E+02 -0.97506E-04 -0.26417E-04 138 0.127E-02 0.137E-01
DAV: 54 -0.526264020217E+02 -0.25224E-04 -0.21554E-04 102 0.109E-02 0.108E-01
DAV: 55 -0.526264282808E+02 -0.26259E-04 -0.25148E-04 102 0.807E-03 0.358E-02
DAV: 56 -0.526264914142E+02 -0.63133E-04 -0.24847E-04 93 0.869E-03 0.452E-02
DAV: 57 -0.526265178067E+02 -0.26392E-04 -0.27414E-04 102 0.469E-03 0.743E-02
DAV: 58 -0.526265447360E+02 -0.26929E-04 -0.29657E-04 93 0.651E-03 0.560E-02
DAV: 59 -0.526265795636E+02 -0.34828E-04 -0.30588E-04 102 0.418E-03 0.568E-02
DAV: 60 -0.526266155854E+02 -0.36022E-04 -0.32382E-04 102 0.408E-03 0.359E-02
DAV: 61 -0.526266733760E+02 -0.57791E-04 -0.33328E-04 93 0.654E-03 0.426E-02
DAV: 62 -0.526267205729E+02 -0.47197E-04 -0.34612E-04 75 0.442E-03 0.467E-02
DAV: 63 -0.526267673936E+02 -0.46821E-04 -0.35784E-04 75 0.445E-03 0.507E-02
DAV: 64 -0.526268141216E+02 -0.46728E-04 -0.36698E-04 75 0.376E-03 0.519E-02
DAV: 65 -0.526268552778E+02 -0.41156E-04 -0.36878E-04 75 0.355E-03 0.567E-02
DAV: 66 -0.526268950102E+02 -0.39732E-04 -0.37249E-04 75 0.310E-03 0.622E-02
DAV: 67 -0.526269277272E+02 -0.32717E-04 -0.37620E-04 75 0.294E-03 0.651E-02
DAV: 68 -0.526269638586E+02 -0.36131E-04 -0.37367E-04 75 0.260E-03 0.691E-02
DAV: 69 -0.526269990965E+02 -0.35238E-04 -0.37291E-04 75 0.271E-03 0.731E-02
DAV: 70 -0.526270344170E+02 -0.35321E-04 -0.36647E-04 75 0.252E-03 0.773E-02
DAV: 71 -0.526270726422E+02 -0.38225E-04 -0.36093E-04 75 0.270E-03 0.811E-02
DAV: 72 -0.526271044142E+02 -0.31772E-04 -0.35488E-04 75 0.256E-03 0.859E-02
DAV: 73 -0.526271350033E+02 -0.30589E-04 -0.34572E-04 75 0.256E-03 0.895E-02
DAV: 74 -0.526271739273E+02 -0.38924E-04 -0.33609E-04 75 0.270E-03 0.943E-02
DAV: 75 -0.526272063101E+02 -0.32383E-04 -0.32358E-04 75 0.290E-03 0.995E-02
DAV: 76 -0.526272370156E+02 -0.30706E-04 -0.31197E-04 75 0.266E-03 0.105E-01
DAV: 77 -0.526272597538E+02 -0.22738E-04 -0.30290E-04 75 0.276E-03 0.108E-01
DAV: 78 -0.526272841277E+02 -0.24374E-04 -0.28866E-04 75 0.231E-03 0.111E-01
DAV: 79 -0.526273075443E+02 -0.23417E-04 -0.27623E-04 75 0.224E-03 0.114E-01
DAV: 80 -0.526273295917E+02 -0.22047E-04 -0.26180E-04 75 0.213E-03 0.116E-01
DAV: 81 -0.526273516610E+02 -0.22069E-04 -0.24850E-04 75 0.219E-03 0.119E-01
DAV: 82 -0.526273748387E+02 -0.23178E-04 -0.23461E-04 75 0.216E-03 0.124E-01
DAV: 83 -0.526273909333E+02 -0.16095E-04 -0.22355E-04 75 0.228E-03 0.127E-01
DAV: 84 -0.526274070771E+02 -0.16144E-04 -0.20986E-04 75 0.193E-03 0.129E-01
DAV: 85 -0.526274258281E+02 -0.18751E-04 -0.19677E-04 75 0.192E-03 0.132E-01
DAV: 86 -0.526274405369E+02 -0.14709E-04 -0.18449E-04 75 0.189E-03 0.134E-01
DAV: 87 -0.526274554617E+02 -0.14925E-04 -0.17388E-04 75 0.177E-03 0.137E-01
DAV: 88 -0.526274679023E+02 -0.12441E-04 -0.16239E-04 75 0.179E-03 0.139E-01
DAV: 89 -0.526274795314E+02 -0.11629E-04 -0.15260E-04 75 0.167E-03 0.139E-01
DAV: 90 -0.526274931483E+02 -0.13617E-04 -0.14192E-04 75 0.160E-03 0.142E-01
DAV: 91 -0.526275036570E+02 -0.10509E-04 -0.13294E-04 75 0.161E-03 0.143E-01
DAV: 92 -0.526275020351E+02 0.16219E-05 -0.12728E-04 75 0.247E-03 0.141E-01
DAV: 93 -0.526275213395E+02 -0.19304E-04 -0.11594E-04 75 0.230E-03 0.137E-01
DAV: 94 -0.526275310034E+02 -0.96639E-05 -0.10655E-04 75 0.183E-03 0.136E-01
DAV: 95 -0.526275409308E+02 -0.99274E-05 -0.98634E-05 75 0.153E-03
55 F= -.52627541E+02 E0= -.52191195E+02 d E =-.983335E+00
BRION: g(F)= 0.386E+02 g(S)= 0.000E+00 retain N= 15 mean eig=54.50
eig: 391.439163.146163.146 31.487 31.487 13.879 13.879 2.708 1.266 1.266
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.235579058643E+02 0.29070E+02 -0.36408E+03 132 0.191E+02 0.559E+01
DAV: 2 -0.236088489704E+03 -0.21253E+03 -0.15936E+03 213 0.583E+01 0.652E+01
DAV: 3 -0.132315086248E+03 0.10377E+03 -0.38526E+02 192 0.368E+01 0.490E+01
DAV: 4 -0.103251526011E+03 0.29064E+02 -0.13118E+02 189 0.198E+01 0.428E+01
DAV: 5 -0.885441839503E+02 0.14707E+02 -0.14680E+01 171 0.548E+00 0.443E+01
DAV: 6 -0.862165527439E+02 0.23276E+01 -0.22281E+01 192 0.288E+00 0.405E+01
DAV: 7 -0.755471264174E+02 0.10669E+02 -0.11393E+01 183 0.466E+00 0.367E+01
DAV: 8 -0.697094381936E+02 0.58377E+01 -0.16265E+01 156 0.361E+00 0.321E+01
DAV: 9 -0.656499284198E+02 0.40595E+01 -0.22422E+01 165 0.340E+00 0.361E+01
DAV: 10 -0.649239226409E+02 0.72601E+00 -0.44972E-01 201 0.185E+00 0.262E+01
DAV: 11 -0.646242987980E+02 0.29962E+00 -0.71159E+00 201 0.226E+00 0.338E+01
DAV: 12 -0.603405358082E+02 0.42838E+01 -0.71436E+00 156 0.342E+00 0.421E+01
DAV: 13 -0.608031267085E+02 -0.46259E+00 -0.56268E+00 171 0.303E+00 0.359E+01
DAV: 14 -0.588537511950E+02 0.19494E+01 -0.68503E+00 204 0.193E+00 0.267E+01
DAV: 15 -0.589067877230E+02 -0.53037E-01 -0.47468E+00 198 0.166E+00 0.219E+01
DAV: 16 -0.583410130747E+02 0.56577E+00 -0.27861E+00 171 0.105E+00 0.184E+01
DAV: 17 -0.581229637256E+02 0.21805E+00 -0.29425E+00 174 0.116E+00 0.293E+01
DAV: 18 -0.582237702125E+02 -0.10081E+00 -0.57933E+00 195 0.166E+00 0.358E+01
DAV: 19 -0.571755243086E+02 0.10482E+01 -0.46027E+00 186 0.205E+00 0.215E+01
DAV: 20 -0.570054362479E+02 0.17009E+00 -0.33679E+00 192 0.141E+00 0.207E+01
DAV: 21 -0.571838289686E+02 -0.17839E+00 -0.18576E+00 180 0.104E+00 0.240E+01
DAV: 22 -0.587018870487E+02 -0.15181E+01 -0.37440E+00 201 0.108E+00 0.302E+01
DAV: 23 -0.607754583217E+02 -0.20736E+01 -0.35571E+00 213 0.101E+00 0.391E+01
DAV: 24 -0.593148391216E+02 0.14606E+01 -0.44495E+00 213 0.182E+00 0.304E+01
DAV: 25 -0.589327240320E+02 0.38212E+00 -0.91924E-01 204 0.869E-01 0.294E+01
DAV: 26 -0.604962546136E+02 -0.15635E+01 -0.35940E+00 195 0.757E-01 0.352E+01
DAV: 27 -0.602578100922E+02 0.23844E+00 -0.14728E-01 180 0.573E-01 0.345E+01
DAV: 28 -0.602553882009E+02 0.24219E-02 -0.35358E-01 204 0.388E-01 0.370E+01
DAV: 29 -0.595519056791E+02 0.70348E+00 -0.31347E-01 195 0.351E-01 0.339E+01
DAV: 30 -0.590526768261E+02 0.49923E+00 -0.75739E-01 225 0.414E-01 0.331E+01
DAV: 31 -0.606533529917E+02 -0.16007E+01 -0.19985E+00 177 0.776E-01 0.373E+01
DAV: 32 -0.611896707593E+02 -0.53632E+00 -0.99107E-01 207 0.765E-01 0.413E+01
DAV: 33 -0.593113495324E+02 0.18783E+01 -0.65298E-01 204 0.656E-01 0.396E+01
DAV: 34 -0.575930284646E+02 0.17183E+01 -0.47771E-01 204 0.449E-01 0.357E+01
DAV: 35 -0.574483636342E+02 0.14466E+00 -0.75613E-01 198 0.554E-01 0.356E+01
DAV: 36 -0.578571468428E+02 -0.40878E+00 -0.23817E-01 210 0.346E-01 0.378E+01
DAV: 37 -0.584098639202E+02 -0.55272E+00 -0.45291E-02 210 0.246E-01 0.382E+01
DAV: 38 -0.585924907928E+02 -0.18263E+00 -0.10620E-02 204 0.145E-01 0.382E+01
DAV: 39 -0.584078252532E+02 0.18467E+00 -0.75152E-02 204 0.157E-01 0.380E+01
DAV: 40 -0.585946227231E+02 -0.18680E+00 -0.54310E-03 201 0.148E-01 0.379E+01
DAV: 41 -0.581737635254E+02 0.42086E+00 -0.14914E-02 225 0.919E-02 0.377E+01
DAV: 42 -0.571810666705E+02 0.99270E+00 -0.48162E-02 222 0.174E-01 0.321E+01
DAV: 43 -0.572071955072E+02 -0.26129E-01 -0.38274E-03 153 0.157E-01 0.315E+01
DAV: 44 -0.574130918425E+02 -0.20590E+00 -0.32234E+00 174 0.418E-01 0.279E+01
DAV: 45 -0.574764781512E+02 -0.63386E-01 -0.44051E-01 210 0.527E-01 0.213E+01
DAV: 46 -0.572362062111E+02 0.24027E+00 -0.19966E-01 219 0.463E-01 0.221E+01
DAV: 47 -0.578244771789E+02 -0.58827E+00 -0.92757E-01 210 0.681E-01 0.133E+01
DAV: 48 -0.575641589530E+02 0.26032E+00 -0.73889E-01 183 0.816E-01 0.183E+01
DAV: 49 -0.575334578445E+02 0.30701E-01 -0.27797E-01 228 0.391E-01 0.124E+01
DAV: 50 -0.572037102068E+02 0.32975E+00 -0.19440E-01 162 0.453E-01 0.166E+01
DAV: 51 -0.570529810857E+02 0.15073E+00 -0.25116E-02 165 0.269E-01 0.171E+01
DAV: 52 -0.568635517305E+02 0.18943E+00 -0.48015E-01 210 0.362E-01 0.117E+01
DAV: 53 -0.566932812035E+02 0.17027E+00 -0.52904E-02 147 0.383E-01 0.112E+01
DAV: 54 -0.563182413236E+02 0.37504E+00 0.11185E-02 210 0.235E-01 0.375E+00
DAV: 55 -0.563736004011E+02 -0.55359E-01 -0.22379E-01 210 0.226E-01 0.955E+00
DAV: 56 -0.563320268725E+02 0.41574E-01 -0.19879E-01 183 0.244E-01 0.431E+00
DAV: 57 -0.567759499407E+02 -0.44392E+00 -0.71614E-01 219 0.482E-01 0.116E+01
DAV: 58 -0.565030278888E+02 0.27292E+00 -0.19678E-02 156 0.245E-01 0.114E+01
DAV: 59 -0.563116506105E+02 0.19138E+00 -0.17695E-02 192 0.234E-01 0.292E+00
DAV: 60 -0.563280760319E+02 -0.16425E-01 -0.54388E-02 156 0.160E-01 0.196E+00
DAV: 61 -0.563413968089E+02 -0.13321E-01 -0.64719E-03 147 0.107E-01 0.328E+00
DAV: 62 -0.563312066050E+02 0.10190E-01 -0.34620E-02 156 0.890E-02 0.106E+00
DAV: 63 -0.563354844034E+02 -0.42778E-02 -0.19507E-03 147 0.762E-02 0.769E-01
DAV: 64 -0.563410595895E+02 -0.55752E-02 -0.27177E-02 201 0.571E-02 0.258E+00
DAV: 65 -0.563355963233E+02 0.54633E-02 -0.12705E-02 138 0.806E-02 0.614E-01
DAV: 66 -0.563405894840E+02 -0.49932E-02 -0.51968E-03 129 0.477E-02 0.216E+00
DAV: 67 -0.563365465650E+02 0.40429E-02 -0.38212E-03 165 0.383E-02 0.990E-01
DAV: 68 -0.563384656686E+02 -0.19191E-02 -0.37340E-04 147 0.264E-02 0.134E+00
DAV: 69 -0.563372310945E+02 0.12346E-02 -0.68959E-03 147 0.315E-02 0.612E-01
DAV: 70 -0.563384375964E+02 -0.12065E-02 -0.27728E-03 129 0.419E-02 0.541E-01
DAV: 71 -0.563385291867E+02 -0.91590E-04 -0.93498E-05 120 0.208E-02 0.629E-01
DAV: 72 -0.563383455105E+02 0.18368E-03 -0.19609E-04 111 0.127E-02 0.313E-01
DAV: 73 -0.563384766462E+02 -0.13114E-03 -0.28698E-04 120 0.143E-02 0.955E-02
DAV: 74 -0.563386818454E+02 -0.20520E-03 -0.60288E-05 111 0.140E-02 0.146E-01
DAV: 75 -0.563387227654E+02 -0.40920E-04 -0.59230E-05 84 0.748E-03 0.318E-02
DAV: 76 -0.563389044694E+02 -0.18170E-03 -0.18830E-04 93 0.985E-03 0.309E-01
DAV: 77 -0.563388702786E+02 0.34191E-04 -0.18863E-04 84 0.999E-03 0.676E-02
DAV: 78 -0.563389335262E+02 -0.63248E-04 -0.19574E-05 93 0.902E-03 0.632E-02
DAV: 79 -0.563389916361E+02 -0.58110E-04 -0.19539E-05 75 0.593E-03 0.191E-01
DAV: 80 -0.563389879279E+02 0.37083E-05 -0.93844E-06 84 0.672E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
56 F= -.56338988E+02 E0= -.55881527E+02 d E =-.371145E+01
BRION: g(F)= 0.460E+01 g(S)= 0.000E+00 retain N= 15 mean eig=48.78
eig: 210.268180.314180.314 78.794 28.939 28.939 13.044 3.761 2.899 1.198
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.572815057226E+02 -0.94251E+00 -0.62338E+02 132 0.872E+01 0.222E+01
DAV: 2 -0.177326170818E+03 -0.12004E+03 -0.39092E+02 204 0.259E+01 0.700E+01
DAV: 3 -0.706778731651E+02 0.10665E+03 -0.72686E+01 150 0.160E+01 0.518E+01
DAV: 4 -0.693663759793E+02 0.13115E+01 -0.86413E+01 207 0.560E+00 0.340E+01
DAV: 5 -0.682760874106E+02 0.10903E+01 -0.51805E+01 183 0.778E+00 0.439E+01
DAV: 6 -0.644016027687E+02 0.38745E+01 -0.18738E+01 213 0.363E+00 0.413E+01
DAV: 7 -0.622853712755E+02 0.21162E+01 -0.21362E+01 180 0.302E+00 0.248E+01
DAV: 8 -0.604542996643E+02 0.18311E+01 -0.68146E+00 180 0.282E+00 0.364E+01
DAV: 9 -0.596318774248E+02 0.82242E+00 -0.10707E+01 159 0.199E+00 0.373E+01
DAV: 10 -0.578343293768E+02 0.17975E+01 -0.39572E+00 168 0.148E+00 0.207E+01
DAV: 11 -0.577442161941E+02 0.90113E-01 -0.45497E+00 180 0.171E+00 0.277E+01
DAV: 12 -0.573068666562E+02 0.43735E+00 -0.42896E+00 210 0.128E+00 0.317E+01
DAV: 13 -0.569140458565E+02 0.39282E+00 -0.47187E+00 192 0.113E+00 0.299E+01
DAV: 14 -0.565592793989E+02 0.35477E+00 -0.29721E+00 207 0.970E-01 0.337E+01
DAV: 15 -0.560881492153E+02 0.47113E+00 -0.30049E+00 210 0.104E+00 0.302E+01
DAV: 16 -0.554680469043E+02 0.62010E+00 -0.31867E+00 171 0.182E+00 0.184E+01
DAV: 17 -0.557363580445E+02 -0.26831E+00 -0.22481E+00 210 0.119E+00 0.199E+01
DAV: 18 -0.558067477492E+02 -0.70390E-01 -0.25140E+00 165 0.159E+00 0.268E+01
DAV: 19 -0.560422444772E+02 -0.23550E+00 -0.16783E+00 201 0.884E-01 0.243E+01
DAV: 20 -0.558459949382E+02 0.19625E+00 -0.22284E+00 210 0.853E-01 0.204E+01
DAV: 21 -0.554053224255E+02 0.44067E+00 -0.14135E+00 210 0.829E-01 0.131E+01
DAV: 22 -0.556503340077E+02 -0.24501E+00 -0.17713E+00 216 0.759E-01 0.242E+01
DAV: 23 -0.557322134677E+02 -0.81879E-01 -0.12426E+00 228 0.759E-01 0.245E+01
DAV: 24 -0.557875946712E+02 -0.55381E-01 -0.23822E+00 219 0.921E-01 0.228E+01
DAV: 25 -0.553954220513E+02 0.39217E+00 -0.10785E+00 189 0.104E+00 0.121E+01
DAV: 26 -0.554527996095E+02 -0.57378E-01 -0.15208E+00 228 0.733E-01 0.113E+01
DAV: 27 -0.556346761753E+02 -0.18188E+00 -0.11247E+00 174 0.880E-01 0.161E+01
DAV: 28 -0.556778466006E+02 -0.43170E-01 -0.24998E-01 228 0.447E-01 0.169E+01
DAV: 29 -0.555294490673E+02 0.14840E+00 -0.28361E-01 219 0.397E-01 0.139E+01
DAV: 30 -0.555321798462E+02 -0.27308E-02 -0.25559E-01 237 0.375E-01 0.133E+01
DAV: 31 -0.555249916746E+02 0.71882E-02 -0.35517E-01 198 0.346E-01 0.136E+01
DAV: 32 -0.554383694559E+02 0.86622E-01 -0.25464E-01 210 0.311E-01 0.132E+01
DAV: 33 -0.554004726632E+02 0.37897E-01 -0.13941E-01 201 0.280E-01 0.126E+01
DAV: 34 -0.553563909800E+02 0.44082E-01 -0.26167E-02 192 0.167E-01 0.117E+01
DAV: 35 -0.552913349537E+02 0.65056E-01 -0.58614E-02 210 0.151E-01 0.946E+00
DAV: 36 -0.552993680616E+02 -0.80331E-02 -0.23518E-02 210 0.141E-01 0.899E+00
DAV: 37 -0.553103976133E+02 -0.11030E-01 -0.44640E-03 201 0.918E-02 0.914E+00
DAV: 38 -0.553964328889E+02 -0.86035E-01 -0.11062E-01 198 0.152E-01 0.971E+00
DAV: 39 -0.553970848110E+02 -0.65192E-03 -0.17219E-03 174 0.140E-01 0.970E+00
DAV: 40 -0.553958855245E+02 0.11993E-02 -0.47765E-04 207 0.426E-02 0.970E+00
DAV: 41 -0.553996335244E+02 -0.37480E-02 -0.63709E-03 228 0.590E-02 0.979E+00
DAV: 42 -0.554226787883E+02 -0.23045E-01 -0.28151E-03 201 0.678E-02 0.102E+01
DAV: 43 -0.554800499744E+02 -0.57371E-01 -0.10430E-02 210 0.727E-02 0.113E+01
DAV: 44 -0.553273688116E+02 0.15268E+00 -0.55174E-02 228 0.152E-01 0.908E+00
DAV: 45 -0.552398973240E+02 0.87471E-01 -0.15697E-01 237 0.276E-01 0.524E+00
DAV: 46 -0.552270167118E+02 0.12881E-01 -0.70860E-02 189 0.281E-01 0.379E+00
DAV: 47 -0.552210044196E+02 0.60123E-02 -0.61793E-02 228 0.207E-01 0.249E+00
DAV: 48 -0.552318392250E+02 -0.10835E-01 -0.76940E-02 171 0.365E-01 0.342E+00
DAV: 49 -0.552312165207E+02 0.62270E-03 -0.17386E-02 228 0.127E-01 0.354E+00
DAV: 50 -0.552330303417E+02 -0.18138E-02 -0.12374E-02 219 0.855E-02 0.386E+00
DAV: 51 -0.552321969558E+02 0.83339E-03 -0.71165E-03 210 0.646E-02 0.395E+00
DAV: 52 -0.552212625014E+02 0.10934E-01 -0.22920E-02 201 0.104E-01 0.244E+00
DAV: 53 -0.552208860521E+02 0.37645E-03 -0.62291E-03 219 0.106E-01 0.207E+00
DAV: 54 -0.552204278411E+02 0.45821E-03 -0.57721E-03 228 0.806E-02 0.174E+00
DAV: 55 -0.552191745777E+02 0.12533E-02 -0.81821E-03 219 0.927E-02 0.149E+00
DAV: 56 -0.552190712069E+02 0.10337E-03 -0.33575E-03 219 0.793E-02 0.126E+00
DAV: 57 -0.552193487569E+02 -0.27755E-03 -0.45344E-03 228 0.660E-02 0.129E+00
DAV: 58 -0.552208402768E+02 -0.14915E-02 -0.22360E-03 192 0.665E-02 0.126E+00
DAV: 59 -0.552214058186E+02 -0.56554E-03 -0.72912E-04 216 0.317E-02 0.134E+00
DAV: 60 -0.552215888120E+02 -0.18299E-03 -0.36816E-04 210 0.304E-02 0.137E+00
DAV: 61 -0.552222705447E+02 -0.68173E-03 -0.38197E-04 225 0.249E-02 0.148E+00
DAV: 62 -0.552216357797E+02 0.63476E-03 -0.33733E-04 210 0.244E-02 0.154E+00
DAV: 63 -0.552205803268E+02 0.10555E-02 -0.26884E-04 189 0.192E-02 0.144E+00
DAV: 64 -0.552208316320E+02 -0.25131E-03 -0.15505E-05 120 0.106E-02 0.143E+00
DAV: 65 -0.552207494979E+02 0.82134E-04 -0.38613E-06 99 0.599E-03 0.142E+00
DAV: 66 -0.552207445462E+02 0.49516E-05 0.33797E-07 75 0.382E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
57 F= -.55220745E+02 E0= -.54749158E+02 d E =0.111824E+01
BRION: g(F)= 0.263E+01 g(S)= 0.000E+00 retain N= 9 mean eig=68.24
eig: 461.486 73.131 73.131 1.805 1.805 0.510 0.401 0.426 1.473
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.545155004093E+02 0.70525E+00 -0.69499E+02 132 0.848E+01 0.280E+01
DAV: 2 -0.160925769970E+03 -0.10641E+03 -0.38566E+02 168 0.325E+01 0.573E+01
DAV: 3 -0.974073918258E+02 0.63518E+02 -0.63965E+01 153 0.174E+01 0.413E+01
DAV: 4 -0.899934529484E+02 0.74139E+01 -0.50693E+01 162 0.786E+00 0.513E+01
DAV: 5 -0.768855938908E+02 0.13108E+02 -0.23702E+01 138 0.393E+00 0.307E+01
DAV: 6 -0.735824577932E+02 0.33031E+01 -0.95781E+00 165 0.253E+00 0.325E+01
DAV: 7 -0.710703824096E+02 0.25121E+01 -0.55373E+00 183 0.147E+00 0.298E+01
DAV: 8 -0.687706578786E+02 0.22997E+01 -0.49105E+00 156 0.146E+00 0.282E+01
DAV: 9 -0.671791579012E+02 0.15915E+01 -0.20355E+00 156 0.106E+00 0.253E+01
DAV: 10 -0.654917332555E+02 0.16874E+01 -0.25223E+00 219 0.123E+00 0.252E+01
DAV: 11 -0.626943835872E+02 0.27973E+01 -0.14884E+00 192 0.119E+00 0.213E+01
DAV: 12 -0.618028297704E+02 0.89155E+00 -0.24840E+00 213 0.124E+00 0.281E+01
DAV: 13 -0.604208723482E+02 0.13820E+01 -0.23474E+00 156 0.105E+00 0.201E+01
DAV: 14 -0.593291205497E+02 0.10918E+01 -0.18127E+00 168 0.103E+00 0.220E+01
DAV: 15 -0.582827163742E+02 0.10464E+01 -0.17272E+00 201 0.781E-01 0.176E+01
DAV: 16 -0.577148919285E+02 0.56782E+00 -0.15796E+00 168 0.806E-01 0.229E+01
DAV: 17 -0.571987798914E+02 0.51611E+00 -0.15765E+00 159 0.969E-01 0.211E+01
DAV: 18 -0.571961691974E+02 0.26107E-02 -0.61952E-01 204 0.598E-01 0.167E+01
DAV: 19 -0.569330961303E+02 0.26307E+00 -0.18752E+00 153 0.675E-01 0.199E+01
DAV: 20 -0.566105423311E+02 0.32255E+00 -0.13186E+00 186 0.572E-01 0.103E+01
DAV: 21 -0.564623537525E+02 0.14819E+00 -0.11140E+00 189 0.563E-01 0.111E+01
DAV: 22 -0.563493193799E+02 0.11303E+00 -0.17718E+00 228 0.715E-01 0.136E+01
DAV: 23 -0.571699426142E+02 -0.82062E+00 -0.36851E+00 225 0.156E+00 0.242E+01
DAV: 24 -0.573548012883E+02 -0.18486E+00 -0.31169E+00 162 0.197E+00 0.287E+01
DAV: 25 -0.571215156605E+02 0.23329E+00 -0.66158E-01 222 0.790E-01 0.287E+01
DAV: 26 -0.571938028915E+02 -0.72287E-01 -0.76752E-01 171 0.982E-01 0.281E+01
DAV: 27 -0.567489985900E+02 0.44480E+00 -0.43342E-01 213 0.453E-01 0.252E+01
DAV: 28 -0.564221779230E+02 0.32682E+00 -0.87397E-01 228 0.513E-01 0.105E+01
DAV: 29 -0.575722772165E+02 -0.11501E+01 -0.25559E+00 228 0.859E-01 0.313E+01
DAV: 30 -0.577991195457E+02 -0.22684E+00 -0.10980E+00 216 0.950E-01 0.346E+01
DAV: 31 -0.576170049211E+02 0.18211E+00 -0.65386E-02 204 0.458E-01 0.334E+01
DAV: 32 -0.574394532177E+02 0.17755E+00 -0.18098E-01 219 0.240E-01 0.314E+01
DAV: 33 -0.576136041871E+02 -0.17415E+00 -0.25162E-01 234 0.316E-01 0.320E+01
DAV: 34 -0.568862900171E+02 0.72731E+00 -0.25564E-01 222 0.361E-01 0.223E+01
DAV: 35 -0.566075745492E+02 0.27872E+00 -0.64280E-01 216 0.427E-01 0.141E+01
DAV: 36 -0.566837236057E+02 -0.76149E-01 -0.27504E-01 183 0.439E-01 0.146E+01
DAV: 37 -0.566785737489E+02 0.51499E-02 -0.46589E-01 228 0.388E-01 0.156E+01
DAV: 38 -0.565226557116E+02 0.15592E+00 -0.13647E-01 207 0.383E-01 0.130E+01
DAV: 39 -0.564742521197E+02 0.48404E-01 -0.15059E-01 228 0.271E-01 0.125E+01
DAV: 40 -0.564944308135E+02 -0.20179E-01 -0.31334E-02 189 0.225E-01 0.133E+01
DAV: 41 -0.564869521604E+02 0.74787E-02 -0.25251E-03 210 0.996E-02 0.133E+01
DAV: 42 -0.564587455933E+02 0.28207E-01 -0.46585E-03 177 0.655E-02 0.126E+01
DAV: 43 -0.563949198766E+02 0.63826E-01 -0.28977E-02 228 0.859E-02 0.104E+01
DAV: 44 -0.563381937378E+02 0.56726E-01 -0.68611E-02 210 0.135E-01 0.751E+00
DAV: 45 -0.563688461708E+02 -0.30652E-01 -0.33508E-02 162 0.165E-01 0.857E+00
DAV: 46 -0.563746008780E+02 -0.57547E-02 -0.83916E-02 201 0.201E-01 0.109E+01
DAV: 47 -0.562874221665E+02 0.87179E-01 -0.27680E-01 189 0.273E-01 0.294E+00
DAV: 48 -0.564380377712E+02 -0.15062E+00 -0.37608E-01 237 0.334E-01 0.132E+01
DAV: 49 -0.563091417473E+02 0.12890E+00 -0.40809E-01 177 0.287E-01 0.247E+00
DAV: 50 -0.563773966847E+02 -0.68255E-01 -0.13194E-01 195 0.229E-01 0.618E+00
DAV: 51 -0.563665317652E+02 0.10865E-01 -0.82377E-02 228 0.206E-01 0.356E+00
DAV: 52 -0.563664235135E+02 0.10825E-03 -0.59245E-03 192 0.139E-01 0.331E+00
DAV: 53 -0.563620235169E+02 0.44000E-02 -0.49830E-02 228 0.941E-02 0.412E+00
DAV: 54 -0.563515473486E+02 0.10476E-01 -0.57587E-03 153 0.900E-02 0.328E+00
DAV: 55 -0.563544104604E+02 -0.28631E-02 -0.47780E-03 201 0.501E-02 0.279E+00
DAV: 56 -0.563626272633E+02 -0.82168E-02 -0.12735E-02 207 0.545E-02 0.391E+00
DAV: 57 -0.563489852715E+02 0.13642E-01 -0.13506E-02 156 0.650E-02 0.257E+00
DAV: 58 -0.563536530955E+02 -0.46678E-02 -0.39900E-04 171 0.467E-02 0.262E+00
DAV: 59 -0.563506672883E+02 0.29858E-02 -0.19805E-04 219 0.221E-02 0.244E+00
DAV: 60 -0.563477580039E+02 0.29093E-02 -0.34978E-04 159 0.210E-02 0.219E+00
DAV: 61 -0.563449243222E+02 0.28337E-02 -0.10398E-03 219 0.237E-02 0.174E+00
DAV: 62 -0.563448036364E+02 0.12069E-03 -0.41209E-04 210 0.274E-02 0.149E+00
DAV: 63 -0.563427815535E+02 0.20221E-02 -0.27213E-03 228 0.352E-02 0.896E-01
DAV: 64 -0.563442034344E+02 -0.14219E-02 -0.88572E-04 174 0.444E-02 0.783E-01
DAV: 65 -0.563448295941E+02 -0.62616E-03 -0.37576E-04 228 0.298E-02 0.596E-01
DAV: 66 -0.563451171672E+02 -0.28757E-03 -0.21736E-04 201 0.240E-02 0.360E-01
DAV: 67 -0.563455803036E+02 -0.46314E-03 -0.69079E-04 201 0.279E-02 0.326E-01
DAV: 68 -0.563458150773E+02 -0.23477E-03 -0.83682E-05 126 0.310E-02 0.177E-01
DAV: 69 -0.563458377275E+02 -0.22650E-04 -0.33738E-05 75 0.101E-02 0.151E-01
DAV: 70 -0.563458150577E+02 0.22670E-04 -0.25966E-05 72 0.872E-03 0.146E-01
DAV: 71 -0.563458468475E+02 -0.31790E-04 -0.40785E-05 129 0.596E-03 0.146E-01
DAV: 72 -0.563458550797E+02 -0.82322E-05 -0.74230E-06 72 0.660E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
58 F= -.56345855E+02 E0= -.55875046E+02 d E =-.112511E+01
BRION: g(F)= 0.175E+01 g(S)= 0.000E+00 retain N= 10 mean eig=64.13
eig: 478.324 79.428 70.577 7.187 2.427 1.091 1.091 0.354 0.558 0.278
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.561293601701E+02 0.21649E+00 -0.21795E+01 141 0.161E+01 0.524E+00
DAV: 2 -0.779917406279E+02 -0.21862E+02 -0.48770E+01 231 0.704E+00 0.548E+01
DAV: 3 -0.629384298108E+02 0.15053E+02 -0.61117E+00 183 0.483E+00 0.308E+01
DAV: 4 -0.578470528032E+02 0.50914E+01 -0.11657E+01 219 0.295E+00 0.250E+01
DAV: 5 -0.567771487462E+02 0.10699E+01 -0.24228E+00 210 0.151E+00 0.187E+01
DAV: 6 -0.565279954494E+02 0.24915E+00 -0.21973E+00 210 0.903E-01 0.176E+01
DAV: 7 -0.570229001843E+02 -0.49490E+00 -0.53170E+00 174 0.203E+00 0.202E+01
DAV: 8 -0.576447309374E+02 -0.62183E+00 -0.45173E+00 210 0.156E+00 0.307E+01
DAV: 9 -0.566425218540E+02 0.10022E+01 -0.24139E+00 174 0.880E-01 0.189E+01
DAV: 10 -0.561911874747E+02 0.45133E+00 -0.13260E+00 201 0.889E-01 0.847E+00
DAV: 11 -0.561599547869E+02 0.31233E-01 -0.39740E-01 219 0.575E-01 0.667E+00
DAV: 12 -0.561478650696E+02 0.12090E-01 -0.35035E-01 225 0.384E-01 0.735E+00
DAV: 13 -0.560646176772E+02 0.83247E-01 -0.17127E-01 237 0.354E-01 0.572E+00
DAV: 14 -0.560968145543E+02 -0.32197E-01 -0.58758E-01 216 0.561E-01 0.704E+00
DAV: 15 -0.560135861182E+02 0.83228E-01 -0.19125E-01 210 0.473E-01 0.458E+00
DAV: 16 -0.560192312235E+02 -0.56451E-02 -0.56322E-02 189 0.285E-01 0.421E+00
DAV: 17 -0.560372683513E+02 -0.18037E-01 -0.22250E-02 219 0.195E-01 0.391E+00
DAV: 18 -0.562207147421E+02 -0.18345E+00 -0.82079E-01 189 0.528E-01 0.698E+00
DAV: 19 -0.560833056495E+02 0.13741E+00 -0.70225E-01 201 0.485E-01 0.319E+00
DAV: 20 -0.560733828973E+02 0.99228E-02 -0.14141E-01 225 0.311E-01 0.198E+00
DAV: 21 -0.560888431284E+02 -0.15460E-01 -0.75200E-02 210 0.256E-01 0.256E+00
DAV: 22 -0.560930887711E+02 -0.42456E-02 -0.11835E-01 192 0.211E-01 0.254E+00
DAV: 23 -0.560893980372E+02 0.36907E-02 -0.92507E-02 219 0.257E-01 0.204E+00
DAV: 24 -0.560882673622E+02 0.11307E-02 -0.30352E-02 174 0.210E-01 0.191E+00
DAV: 25 -0.560926635094E+02 -0.43961E-02 -0.42096E-02 210 0.895E-02 0.214E+00
DAV: 26 -0.560939653118E+02 -0.13018E-02 -0.36631E-02 192 0.181E-01 0.221E+00
DAV: 27 -0.560966365884E+02 -0.26713E-02 -0.33498E-02 228 0.603E-02 0.246E+00
DAV: 28 -0.560967919098E+02 -0.15532E-03 -0.19057E-02 174 0.130E-01 0.251E+00
DAV: 29 -0.560987751434E+02 -0.19832E-02 -0.22715E-02 201 0.403E-02 0.265E+00
DAV: 30 -0.560972546650E+02 0.15205E-02 -0.11206E-02 174 0.947E-02 0.244E+00
DAV: 31 -0.560955412701E+02 0.17134E-02 -0.12398E-02 237 0.634E-02 0.210E+00
DAV: 32 -0.560985631801E+02 -0.30219E-02 -0.11609E-02 207 0.783E-02 0.218E+00
DAV: 33 -0.561059368252E+02 -0.73736E-02 -0.20531E-02 228 0.853E-02 0.281E+00
DAV: 34 -0.561047295907E+02 0.12072E-02 -0.13949E-02 228 0.105E-01 0.282E+00
DAV: 35 -0.560987589066E+02 0.59707E-02 -0.14519E-02 219 0.898E-02 0.228E+00
DAV: 36 -0.560980495915E+02 0.70932E-03 -0.82983E-03 234 0.715E-02 0.192E+00
DAV: 37 -0.560987395330E+02 -0.68994E-03 -0.36014E-03 228 0.650E-02 0.180E+00
DAV: 38 -0.560996417586E+02 -0.90223E-03 -0.13700E-03 207 0.478E-02 0.190E+00
DAV: 39 -0.561007561416E+02 -0.11144E-02 -0.15999E-03 228 0.326E-02 0.216E+00
DAV: 40 -0.561035481176E+02 -0.27920E-02 -0.29005E-03 207 0.355E-02 0.261E+00
DAV: 41 -0.561019557700E+02 0.15923E-02 -0.24094E-04 192 0.325E-02 0.269E+00
DAV: 42 -0.561009182939E+02 0.10375E-02 -0.28968E-05 138 0.129E-02 0.271E+00
DAV: 43 -0.561005397142E+02 0.37858E-03 -0.76196E-06 111 0.620E-03 0.271E+00
DAV: 44 -0.560998382444E+02 0.70147E-03 -0.39644E-05 102 0.438E-03 0.265E+00
DAV: 45 -0.560982150190E+02 0.16232E-02 -0.51624E-04 201 0.136E-02 0.244E+00
DAV: 46 -0.560928678734E+02 0.53471E-02 -0.11847E-02 228 0.563E-02 0.142E+00
DAV: 47 -0.560989252974E+02 -0.60574E-02 -0.58466E-04 198 0.540E-02 0.155E+00
DAV: 48 -0.560966120496E+02 0.23132E-02 -0.42469E-03 183 0.488E-02 0.892E-01
DAV: 49 -0.560989823183E+02 -0.23703E-02 -0.78573E-04 198 0.465E-02 0.711E-01
DAV: 50 -0.560996852808E+02 -0.70296E-03 -0.10052E-03 219 0.378E-02 0.463E-01
DAV: 51 -0.561005584204E+02 -0.87314E-03 -0.66202E-04 198 0.365E-02 0.290E-01
DAV: 52 -0.561014673064E+02 -0.90889E-03 -0.13330E-03 201 0.307E-02 0.482E-01
DAV: 53 -0.561013092579E+02 0.15805E-03 -0.88399E-04 219 0.319E-02 0.195E-01
DAV: 54 -0.561017984476E+02 -0.48919E-03 -0.42444E-04 210 0.334E-02 0.168E-01
DAV: 55 -0.561020207656E+02 -0.22232E-03 -0.43271E-04 210 0.290E-02 0.283E-01
DAV: 56 -0.561017673477E+02 0.25342E-03 -0.37872E-04 183 0.236E-02 0.104E-01
DAV: 57 -0.561019929205E+02 -0.22557E-03 -0.38227E-04 210 0.213E-02 0.143E-01
DAV: 58 -0.561019759392E+02 0.16981E-04 -0.58018E-05 129 0.182E-02 0.819E-02
DAV: 59 -0.561019937010E+02 -0.17762E-04 -0.95034E-06 75 0.766E-03 0.769E-02
DAV: 60 -0.561019955896E+02 -0.18887E-05 -0.49119E-05 75 0.612E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
59 F= -.56101996E+02 E0= -.55631093E+02 d E =0.243859E+00
BRION: g(F)= 0.164E+01 g(S)= 0.000E+00 retain N= 11 mean eig=61.53
eig: 500.594 86.102 67.189 15.302 2.565 1.566 1.566 0.628 0.465 0.558
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.448716698522E+02 0.11230E+02 -0.16176E+03 132 0.126E+02 0.324E+01
DAV: 2 -0.158357400488E+03 -0.11349E+03 -0.53460E+02 195 0.373E+01 0.632E+01
DAV: 3 -0.106085583504E+03 0.52272E+02 -0.12707E+02 144 0.228E+01 0.529E+01
DAV: 4 -0.986793177012E+02 0.74063E+01 -0.28511E+02 210 0.124E+01 0.385E+01
DAV: 5 -0.812278146105E+02 0.17452E+02 -0.53128E+01 168 0.964E+00 0.396E+01
DAV: 6 -0.751556778520E+02 0.60721E+01 -0.22421E+01 192 0.471E+00 0.312E+01
DAV: 7 -0.709820229066E+02 0.41737E+01 -0.46820E+00 168 0.182E+00 0.276E+01
DAV: 8 -0.697344496452E+02 0.12476E+01 -0.19667E+00 183 0.859E-01 0.243E+01
DAV: 9 -0.688734050844E+02 0.86104E+00 -0.80843E+00 183 0.144E+00 0.343E+01
DAV: 10 -0.674990457577E+02 0.13744E+01 -0.11826E+01 162 0.298E+00 0.383E+01
DAV: 11 -0.643713144285E+02 0.31277E+01 -0.34359E+00 228 0.207E+00 0.458E+01
DAV: 12 -0.613487348447E+02 0.30226E+01 -0.38852E+00 162 0.190E+00 0.320E+01
DAV: 13 -0.606669323721E+02 0.68180E+00 -0.91910E+00 219 0.157E+00 0.264E+01
DAV: 14 -0.597330428274E+02 0.93389E+00 -0.49056E+00 183 0.257E+00 0.236E+01
DAV: 15 -0.578119426393E+02 0.19211E+01 -0.51968E+00 219 0.197E+00 0.243E+01
DAV: 16 -0.564688533927E+02 0.13431E+01 -0.18392E+00 207 0.126E+00 0.195E+01
DAV: 17 -0.554754408470E+02 0.99341E+00 -0.17407E+00 183 0.136E+00 0.133E+01
DAV: 18 -0.560034771593E+02 -0.52804E+00 -0.35648E+00 207 0.125E+00 0.202E+01
DAV: 19 -0.566016756954E+02 -0.59820E+00 -0.72508E+00 174 0.139E+00 0.188E+01
DAV: 20 -0.567509022371E+02 -0.14923E+00 -0.12494E+00 228 0.814E-01 0.182E+01
DAV: 21 -0.555802594102E+02 0.11706E+01 -0.80192E-01 183 0.835E-01 0.177E+01
DAV: 22 -0.569343457446E+02 -0.13541E+01 -0.42503E+00 246 0.117E+00 0.374E+01
DAV: 23 -0.558915083468E+02 0.10428E+01 -0.12339E+00 198 0.950E-01 0.276E+01
DAV: 24 -0.552909188331E+02 0.60059E+00 -0.17964E+00 210 0.532E-01 0.128E+01
DAV: 25 -0.555990093593E+02 -0.30809E+00 -0.10688E+00 189 0.564E-01 0.216E+01
DAV: 26 -0.566576858964E+02 -0.10587E+01 -0.26186E+00 192 0.819E-01 0.315E+01
DAV: 27 -0.567890761201E+02 -0.13139E+00 -0.72732E-01 195 0.608E-01 0.305E+01
DAV: 28 -0.558322834737E+02 0.95679E+00 -0.65352E-01 222 0.506E-01 0.263E+01
DAV: 29 -0.561712056955E+02 -0.33892E+00 -0.25782E+00 204 0.813E-01 0.332E+01
DAV: 30 -0.554179513383E+02 0.75325E+00 -0.11545E+00 219 0.616E-01 0.205E+01
DAV: 31 -0.556969874685E+02 -0.27904E+00 -0.70820E-01 210 0.478E-01 0.253E+01
DAV: 32 -0.552330449380E+02 0.46394E+00 -0.87148E-01 180 0.347E-01 0.758E+00
DAV: 33 -0.554503132979E+02 -0.21727E+00 -0.54980E-01 201 0.377E-01 0.161E+01
DAV: 34 -0.555422347661E+02 -0.91921E-01 -0.51651E-01 228 0.402E-01 0.208E+01
DAV: 35 -0.556737595257E+02 -0.13152E+00 -0.34454E-01 198 0.372E-01 0.242E+01
DAV: 36 -0.552522592445E+02 0.42150E+00 -0.56924E-01 210 0.311E-01 0.112E+01
DAV: 37 -0.554954414494E+02 -0.24318E+00 -0.43158E-01 210 0.366E-01 0.204E+01
DAV: 38 -0.554002452351E+02 0.95196E-01 -0.65647E-02 210 0.275E-01 0.171E+01
DAV: 39 -0.552989435129E+02 0.10130E+00 -0.90132E-02 207 0.174E-01 0.115E+01
DAV: 40 -0.552659430066E+02 0.33001E-01 -0.74604E-02 192 0.159E-01 0.650E+00
DAV: 41 -0.552636383570E+02 0.23046E-02 -0.11807E-01 183 0.178E-01 0.129E+00
DAV: 42 -0.552818055514E+02 -0.18167E-01 -0.24519E-02 171 0.122E-01 0.238E+00
DAV: 43 -0.552797362334E+02 0.20693E-02 -0.19575E-03 192 0.688E-02 0.189E+00
DAV: 44 -0.552794413211E+02 0.29491E-03 -0.10302E-02 198 0.539E-02 0.104E+00
DAV: 45 -0.552807023819E+02 -0.12611E-02 -0.42944E-03 156 0.665E-02 0.771E-01
DAV: 46 -0.552811589807E+02 -0.45660E-03 -0.26034E-03 180 0.561E-02 0.834E-01
DAV: 47 -0.552810806612E+02 0.78320E-04 -0.18778E-03 156 0.394E-02 0.587E-01
DAV: 48 -0.552813978945E+02 -0.31723E-03 -0.14724E-04 129 0.336E-02 0.542E-01
DAV: 49 -0.552815476799E+02 -0.14979E-03 -0.84366E-04 165 0.202E-02 0.470E-01
DAV: 50 -0.552816096859E+02 -0.62006E-04 -0.40016E-04 129 0.224E-02 0.160E-01
DAV: 51 -0.552818573421E+02 -0.24766E-03 -0.61360E-05 135 0.179E-02 0.263E-01
DAV: 52 -0.552818381068E+02 0.19235E-04 -0.54425E-05 93 0.961E-03 0.151E-01
DAV: 53 -0.552820113720E+02 -0.17327E-03 -0.20473E-05 93 0.827E-03 0.232E-01
DAV: 54 -0.552821193842E+02 -0.10801E-03 -0.14439E-04 102 0.895E-03 0.196E-01
DAV: 55 -0.552821903163E+02 -0.70932E-04 -0.36430E-05 102 0.106E-02 0.338E-02
DAV: 56 -0.552822335528E+02 -0.43236E-04 -0.82833E-06 66 0.506E-03 0.375E-02
DAV: 57 -0.552822693439E+02 -0.35791E-04 -0.11201E-05 66 0.404E-03 0.403E-02
DAV: 58 -0.552823121827E+02 -0.42839E-04 -0.15133E-05 75 0.478E-03 0.829E-02
DAV: 59 -0.552823300205E+02 -0.17838E-04 -0.64335E-06 66 0.434E-03 0.132E-02
DAV: 60 -0.552823477535E+02 -0.17733E-04 -0.27396E-06 66 0.317E-03 0.800E-03
DAV: 61 -0.552823539373E+02 -0.61838E-05 -0.13737E-06 66 0.213E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
60 F= -.55282354E+02 E0= -.54817388E+02 d E =0.819642E+00
BRION: g(F)= 0.258E+01 g(S)= 0.000E+00 retain N= 10 mean eig=73.44
eig: 652.494 39.178 26.082 6.853 6.853 0.525 0.104 0.104 0.615 1.641
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.514575378658E+02 0.38248E+01 -0.81488E+02 132 0.839E+01 0.287E+01
DAV: 2 -0.142705364352E+03 -0.91248E+02 -0.37826E+02 195 0.288E+01 0.509E+01
DAV: 3 -0.101478514700E+03 0.41227E+02 -0.66180E+01 162 0.157E+01 0.533E+01
DAV: 4 -0.881335804421E+02 0.13345E+02 -0.53701E+01 156 0.696E+00 0.363E+01
DAV: 5 -0.773504014706E+02 0.10783E+02 -0.29265E+01 171 0.477E+00 0.420E+01
DAV: 6 -0.725192908312E+02 0.48311E+01 -0.25498E+01 165 0.311E+00 0.259E+01
DAV: 7 -0.713982512040E+02 0.11210E+01 -0.63080E+00 219 0.271E+00 0.356E+01
DAV: 8 -0.698526789583E+02 0.15456E+01 -0.72201E+00 168 0.182E+00 0.340E+01
DAV: 9 -0.674264557317E+02 0.24262E+01 -0.25821E+00 162 0.136E+00 0.280E+01
DAV: 10 -0.644352390145E+02 0.29912E+01 -0.28520E+00 192 0.158E+00 0.233E+01
DAV: 11 -0.636738105968E+02 0.76143E+00 -0.16807E+00 171 0.130E+00 0.209E+01
DAV: 12 -0.622357220855E+02 0.14381E+01 -0.22417E+00 177 0.105E+00 0.204E+01
DAV: 13 -0.604680927704E+02 0.17676E+01 -0.34741E+00 210 0.116E+00 0.195E+01
DAV: 14 -0.596317201296E+02 0.83637E+00 -0.17299E+00 219 0.123E+00 0.185E+01
DAV: 15 -0.584734857418E+02 0.11582E+01 -0.23956E+00 165 0.115E+00 0.208E+01
DAV: 16 -0.578479278382E+02 0.62556E+00 -0.10993E+00 210 0.833E-01 0.202E+01
DAV: 17 -0.567560791939E+02 0.10918E+01 -0.94506E-01 201 0.855E-01 0.170E+01
DAV: 18 -0.564651518562E+02 0.29093E+00 -0.54563E-01 225 0.543E-01 0.128E+01
DAV: 19 -0.564432285032E+02 0.21923E-01 -0.41518E-01 210 0.448E-01 0.133E+01
DAV: 20 -0.558256736772E+02 0.61755E+00 -0.54064E-01 207 0.462E-01 0.132E+01
DAV: 21 -0.557205881283E+02 0.10509E+00 -0.34526E-01 183 0.496E-01 0.168E+01
DAV: 22 -0.569202519052E+02 -0.11997E+01 -0.33789E+00 228 0.640E-01 0.310E+01
DAV: 23 -0.562416643231E+02 0.67859E+00 -0.13730E+00 216 0.110E+00 0.287E+01
DAV: 24 -0.558613694852E+02 0.38029E+00 -0.14187E+00 219 0.816E-01 0.247E+01
DAV: 25 -0.554719172812E+02 0.38945E+00 -0.17684E+00 183 0.134E+00 0.597E+00
DAV: 26 -0.557019458189E+02 -0.23003E+00 -0.81802E-01 219 0.608E-01 0.152E+01
DAV: 27 -0.560607774961E+02 -0.35883E+00 -0.26912E+00 210 0.808E-01 0.133E+01
DAV: 28 -0.564020438467E+02 -0.34127E+00 -0.56923E-01 228 0.667E-01 0.139E+01
DAV: 29 -0.565346035916E+02 -0.13256E+00 -0.46735E-01 225 0.388E-01 0.138E+01
DAV: 30 -0.562153172005E+02 0.31929E+00 -0.28701E-01 210 0.380E-01 0.125E+01
DAV: 31 -0.558763973855E+02 0.33892E+00 -0.17228E-01 189 0.363E-01 0.130E+01
DAV: 32 -0.555961144998E+02 0.28028E+00 -0.19094E-01 210 0.341E-01 0.973E+00
DAV: 33 -0.555531406528E+02 0.42974E-01 -0.61001E-02 147 0.248E-01 0.648E+00
DAV: 34 -0.555576870135E+02 -0.45464E-02 -0.34260E-03 192 0.127E-01 0.574E+00
DAV: 35 -0.555605619433E+02 -0.28749E-02 0.24489E-03 198 0.604E-02 0.573E+00
DAV: 36 -0.555601528053E+02 0.40914E-03 0.20953E-02 228 0.551E-02 0.588E+00
DAV: 37 -0.555592686046E+02 0.88420E-03 -0.19848E-03 186 0.819E-02 0.592E+00
DAV: 38 -0.555603600629E+02 -0.10915E-02 -0.18750E-02 228 0.628E-02 0.572E+00
DAV: 39 -0.555624135441E+02 -0.20535E-02 -0.15567E-02 207 0.938E-02 0.572E+00
DAV: 40 -0.555496610872E+02 0.12752E-01 -0.14942E-02 228 0.991E-02 0.415E+00
DAV: 41 -0.555474887927E+02 0.21723E-02 -0.29021E-02 201 0.121E-01 0.232E+00
DAV: 42 -0.555549454954E+02 -0.74567E-02 -0.63041E-03 192 0.116E-01 0.242E+00
DAV: 43 -0.555527462501E+02 0.21992E-02 -0.20096E-02 201 0.851E-02 0.960E-01
DAV: 44 -0.555549613508E+02 -0.22151E-02 -0.32825E-03 174 0.712E-02 0.621E-01
DAV: 45 -0.555551715957E+02 -0.21024E-03 -0.11721E-03 219 0.477E-02 0.353E-01
DAV: 46 -0.555558310130E+02 -0.65942E-03 -0.13353E-03 228 0.398E-02 0.469E-01
DAV: 47 -0.555558376421E+02 -0.66291E-05 -0.53107E-04 192 0.349E-02 0.708E-01
DAV: 48 -0.555563213748E+02 -0.48373E-03 -0.36392E-03 228 0.371E-02 0.105E+00
DAV: 49 -0.555556241160E+02 0.69726E-03 -0.15924E-03 210 0.417E-02 0.383E-01
DAV: 50 -0.555561398967E+02 -0.51578E-03 -0.60418E-04 219 0.278E-02 0.628E-01
DAV: 51 -0.555560080522E+02 0.13184E-03 -0.83221E-04 228 0.236E-02 0.235E-01
DAV: 52 -0.555572495673E+02 -0.12415E-02 -0.19494E-03 219 0.287E-02 0.117E+00
DAV: 53 -0.555565197259E+02 0.72984E-03 -0.49556E-03 183 0.395E-02 0.809E-01
DAV: 54 -0.555565749197E+02 -0.55194E-04 -0.66220E-04 165 0.368E-02 0.128E-01
DAV: 55 -0.555567354912E+02 -0.16057E-03 -0.96274E-05 183 0.185E-02 0.146E-01
DAV: 56 -0.555568107529E+02 -0.75262E-04 -0.10763E-04 183 0.125E-02 0.203E-01
DAV: 57 -0.555568964077E+02 -0.85655E-04 -0.67378E-05 201 0.121E-02 0.308E-01
DAV: 58 -0.555568738724E+02 0.22535E-04 -0.20356E-05 93 0.924E-03 0.243E-01
DAV: 59 -0.555569931626E+02 -0.11929E-03 -0.19658E-05 84 0.622E-03 0.355E-01
DAV: 60 -0.555569632977E+02 0.29865E-04 -0.82029E-05 156 0.823E-03 0.117E-01
DAV: 61 -0.555570669459E+02 -0.10365E-03 -0.14465E-05 102 0.864E-03 0.775E-02
DAV: 62 -0.555570857467E+02 -0.18801E-04 -0.35728E-06 72 0.461E-03 0.443E-02
DAV: 63 -0.555570999376E+02 -0.14191E-04 -0.20044E-06 66 0.312E-03 0.263E-02
DAV: 64 -0.555571171786E+02 -0.17241E-04 -0.31605E-06 66 0.241E-03 0.636E-02
DAV: 65 -0.555571375759E+02 -0.20397E-04 -0.62279E-06 66 0.379E-03 0.206E-02
DAV: 66 -0.555571525874E+02 -0.15011E-04 -0.35997E-05 93 0.361E-03 0.251E-02
DAV: 67 -0.555571469017E+02 0.56856E-05 -0.44323E-06 66 0.328E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
61 F= -.55557147E+02 E0= -.55077143E+02 d E =-.274793E+00
BRION: g(F)= 0.964E+00 g(S)= 0.000E+00 retain N= 10 mean eig=16.88
eig: 91.649 50.750 13.911 6.360 2.199 2.199 0.821 0.230 0.349 0.349
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.539540781219E+02 0.16031E+01 -0.51878E+02 132 0.705E+01 0.191E+01
DAV: 2 -0.109045162696E+03 -0.55091E+02 -0.31219E+02 195 0.263E+01 0.465E+01
DAV: 3 -0.908972513555E+02 0.18148E+02 -0.65568E+01 141 0.129E+01 0.522E+01
DAV: 4 -0.779620146259E+02 0.12935E+02 -0.59376E+01 132 0.607E+00 0.330E+01
DAV: 5 -0.674174118016E+02 0.10545E+02 -0.98360E+00 159 0.398E+00 0.322E+01
DAV: 6 -0.643254757594E+02 0.30919E+01 -0.30332E+00 186 0.166E+00 0.260E+01
DAV: 7 -0.630744746155E+02 0.12510E+01 -0.22202E+00 183 0.111E+00 0.240E+01
DAV: 8 -0.618475919207E+02 0.12269E+01 -0.29191E+00 180 0.146E+00 0.329E+01
DAV: 9 -0.604283965990E+02 0.14192E+01 -0.25485E+00 219 0.113E+00 0.306E+01
DAV: 10 -0.596601158573E+02 0.76828E+00 -0.17439E+00 219 0.742E-01 0.233E+01
DAV: 11 -0.587473971330E+02 0.91272E+00 -0.11226E+00 219 0.692E-01 0.198E+01
DAV: 12 -0.579535913540E+02 0.79381E+00 -0.64458E-01 183 0.606E-01 0.177E+01
DAV: 13 -0.574407284709E+02 0.51286E+00 -0.10308E+00 210 0.499E-01 0.141E+01
DAV: 14 -0.564543029057E+02 0.98643E+00 -0.76847E-01 237 0.765E-01 0.179E+01
DAV: 15 -0.561476126506E+02 0.30669E+00 -0.13979E+00 210 0.674E-01 0.144E+01
DAV: 16 -0.566593917371E+02 -0.51178E+00 -0.26764E+00 210 0.103E+00 0.265E+01
DAV: 17 -0.562249308646E+02 0.43446E+00 -0.20466E+00 198 0.139E+00 0.159E+01
DAV: 18 -0.562737373508E+02 -0.48806E-01 -0.20837E+00 228 0.978E-01 0.137E+01
DAV: 19 -0.562330350406E+02 0.40702E-01 -0.11974E+00 174 0.776E-01 0.140E+01
DAV: 20 -0.562536816578E+02 -0.20647E-01 -0.52250E-01 237 0.443E-01 0.142E+01
DAV: 21 -0.562950536374E+02 -0.41372E-01 -0.21482E+00 201 0.587E-01 0.167E+01
DAV: 22 -0.561271738519E+02 0.16788E+00 -0.60648E-01 225 0.605E-01 0.157E+01
DAV: 23 -0.560278081251E+02 0.99366E-01 -0.11056E+00 228 0.627E-01 0.784E+00
DAV: 24 -0.566361249514E+02 -0.60832E+00 -0.19551E+00 207 0.828E-01 0.196E+01
DAV: 25 -0.567702107160E+02 -0.13409E+00 -0.13909E+00 165 0.667E-01 0.260E+01
DAV: 26 -0.563476964859E+02 0.42251E+00 -0.31162E-01 210 0.394E-01 0.188E+01
DAV: 27 -0.567453212069E+02 -0.39762E+00 -0.38898E-01 192 0.296E-01 0.271E+01
DAV: 28 -0.563712619598E+02 0.37406E+00 -0.13878E-01 171 0.268E-01 0.226E+01
DAV: 29 -0.561988325517E+02 0.17243E+00 -0.67895E-01 228 0.321E-01 0.185E+01
DAV: 30 -0.560077123405E+02 0.19112E+00 -0.10977E+00 198 0.404E-01 0.979E+00
DAV: 31 -0.560166268605E+02 -0.89145E-02 -0.15016E-01 156 0.328E-01 0.621E+00
DAV: 32 -0.559938641862E+02 0.22763E-01 -0.68146E-02 228 0.203E-01 0.337E+00
DAV: 33 -0.560075373944E+02 -0.13673E-01 -0.12823E-01 237 0.197E-01 0.355E+00
DAV: 34 -0.560233962712E+02 -0.15859E-01 -0.40377E-02 189 0.220E-01 0.520E+00
DAV: 35 -0.560125056669E+02 0.10891E-01 -0.18536E-02 219 0.138E-01 0.442E+00
DAV: 36 -0.560093632669E+02 0.31424E-02 -0.34155E-02 213 0.116E-01 0.364E+00
DAV: 37 -0.560033327181E+02 0.60305E-02 -0.79128E-03 201 0.117E-01 0.198E+00
DAV: 38 -0.560086674274E+02 -0.53347E-02 -0.18506E-02 216 0.101E-01 0.260E+00
DAV: 39 -0.560068723542E+02 0.17951E-02 -0.13984E-02 156 0.114E-01 0.177E+00
DAV: 40 -0.560190412713E+02 -0.12169E-01 -0.32163E-02 192 0.116E-01 0.344E+00
DAV: 41 -0.560070149841E+02 0.12026E-01 -0.19582E-02 183 0.986E-02 0.114E+00
DAV: 42 -0.560088325735E+02 -0.18176E-02 -0.11495E-02 225 0.698E-02 0.384E-01
DAV: 43 -0.560115251961E+02 -0.26926E-02 -0.88726E-04 156 0.714E-02 0.744E-01
DAV: 44 -0.560108855516E+02 0.63964E-03 -0.49720E-04 189 0.386E-02 0.706E-01
DAV: 45 -0.560106070687E+02 0.27848E-03 -0.23086E-03 174 0.276E-02 0.482E-01
DAV: 46 -0.560111774549E+02 -0.57039E-03 -0.47471E-04 153 0.413E-02 0.396E-01
DAV: 47 -0.560112199499E+02 -0.42495E-04 -0.96472E-05 138 0.224E-02 0.430E-01
DAV: 48 -0.560110504726E+02 0.16948E-03 -0.65630E-04 147 0.152E-02 0.128E-01
DAV: 49 -0.560113022730E+02 -0.25180E-03 -0.22021E-04 132 0.206E-02 0.241E-01
DAV: 50 -0.560112574310E+02 0.44842E-04 -0.22289E-04 75 0.110E-02 0.986E-02
DAV: 51 -0.560113114899E+02 -0.54059E-04 -0.31906E-05 102 0.111E-02 0.349E-02
DAV: 52 -0.560113179159E+02 -0.64259E-05 -0.49842E-06 66 0.367E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
62 F= -.56011318E+02 E0= -.55536395E+02 d E =-.454171E+00
BRION: g(F)= 0.784E+00 g(S)= 0.000E+00 retain N= 11 mean eig=19.49
eig: 119.508 55.485 15.345 15.345 3.408 1.728 1.728 0.837 0.267 0.381
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.560595044255E+02 -0.48193E-01 -0.15649E+00 132 0.421E+00 0.212E+00
DAV: 2 -0.630461569483E+02 -0.69867E+01 -0.90276E+00 198 0.255E+00 0.500E+01
DAV: 3 -0.580450586651E+02 0.50011E+01 -0.59842E+00 192 0.212E+00 0.265E+01
DAV: 4 -0.567292016402E+02 0.13159E+01 -0.22371E+00 171 0.154E+00 0.210E+01
DAV: 5 -0.563926218044E+02 0.33658E+00 -0.36548E+00 198 0.138E+00 0.156E+01
DAV: 6 -0.563023374575E+02 0.90284E-01 -0.13745E+00 201 0.106E+00 0.110E+01
DAV: 7 -0.562309283186E+02 0.71409E-01 -0.86178E-01 204 0.766E-01 0.128E+01
DAV: 8 -0.560552937510E+02 0.17563E+00 -0.69320E-01 204 0.672E-01 0.809E+00
DAV: 9 -0.560581035405E+02 -0.28098E-02 -0.68275E-01 237 0.502E-01 0.949E+00
DAV: 10 -0.560252376031E+02 0.32866E-01 -0.32540E-01 198 0.435E-01 0.681E+00
DAV: 11 -0.559973658922E+02 0.27872E-01 -0.19281E-01 228 0.342E-01 0.313E+00
DAV: 12 -0.560218253538E+02 -0.24459E-01 -0.10371E-01 219 0.250E-01 0.306E+00
DAV: 13 -0.560140846125E+02 0.77407E-02 -0.10975E-01 228 0.232E-01 0.333E+00
DAV: 14 -0.560433449792E+02 -0.29260E-01 -0.15467E-01 219 0.258E-01 0.467E+00
DAV: 15 -0.560302630551E+02 0.13082E-01 -0.23079E-01 219 0.324E-01 0.432E+00
DAV: 16 -0.560218844661E+02 0.83786E-02 -0.17812E-01 219 0.300E-01 0.357E+00
DAV: 17 -0.560363749773E+02 -0.14491E-01 -0.12653E-01 228 0.265E-01 0.393E+00
DAV: 18 -0.560308725577E+02 0.55024E-02 -0.16794E-01 207 0.452E-01 0.381E+00
DAV: 19 -0.561117108213E+02 -0.80838E-01 -0.51656E-01 228 0.342E-01 0.717E+00
DAV: 20 -0.560582268803E+02 0.53484E-01 -0.62105E-01 198 0.110E+00 0.493E+00
DAV: 21 -0.560339487327E+02 0.24278E-01 -0.13882E-01 228 0.426E-01 0.309E+00
DAV: 22 -0.560378318651E+02 -0.38831E-02 -0.41709E-02 219 0.223E-01 0.249E+00
DAV: 23 -0.560387231630E+02 -0.89130E-03 -0.22717E-02 192 0.141E-01 0.195E+00
DAV: 24 -0.560435928983E+02 -0.48697E-02 -0.23408E-02 228 0.103E-01 0.189E+00
DAV: 25 -0.560432772233E+02 0.31567E-03 -0.16649E-02 189 0.102E-01 0.143E+00
DAV: 26 -0.560456824475E+02 -0.24052E-02 -0.65375E-03 192 0.730E-02 0.124E+00
DAV: 27 -0.560463858324E+02 -0.70338E-03 -0.62771E-03 216 0.576E-02 0.900E-01
DAV: 28 -0.560476054195E+02 -0.12196E-02 -0.27436E-03 201 0.457E-02 0.642E-01
DAV: 29 -0.560482858496E+02 -0.68043E-03 -0.53955E-03 210 0.524E-02 0.413E-01
DAV: 30 -0.560489161647E+02 -0.63032E-03 -0.15680E-03 183 0.476E-02 0.434E-01
DAV: 31 -0.560484685405E+02 0.44762E-03 -0.12916E-03 183 0.276E-02 0.298E-01
DAV: 32 -0.560486917421E+02 -0.22320E-03 -0.59037E-04 162 0.187E-02 0.284E-01
DAV: 33 -0.560487357787E+02 -0.44037E-04 -0.83220E-04 174 0.206E-02 0.215E-01
DAV: 34 -0.560487950074E+02 -0.59229E-04 -0.51730E-04 108 0.192E-02 0.164E-01
DAV: 35 -0.560487991409E+02 -0.41334E-05 -0.20366E-04 102 0.154E-02 0.133E-01
DAV: 36 -0.560487847332E+02 0.14408E-04 -0.44832E-05 87 0.104E-02 0.112E-01
DAV: 37 -0.560487782485E+02 0.64847E-05 -0.71751E-05 93 0.762E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
63 F= -.56048778E+02 E0= -.55574645E+02 d E =-.374603E-01
BRION: g(F)= 0.798E+00 g(S)= 0.000E+00 retain N= 12 mean eig=26.59
eig: 203.921 58.674 31.967 13.013 5.319 1.813 1.813 1.227 0.263 0.263
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.559008262609E+02 0.14796E+00 -0.13321E+01 132 0.126E+01 0.562E+00
DAV: 2 -0.704531731391E+02 -0.14552E+02 -0.54682E+01 246 0.519E+00 0.316E+01
DAV: 3 -0.681213435791E+02 0.23318E+01 -0.32510E+01 165 0.556E+00 0.567E+01
DAV: 4 -0.582208166718E+02 0.99005E+01 -0.10793E+01 186 0.281E+00 0.217E+01
DAV: 5 -0.573610692962E+02 0.85975E+00 -0.55988E+00 210 0.184E+00 0.278E+01
DAV: 6 -0.569875542485E+02 0.37352E+00 -0.39980E+00 201 0.149E+00 0.273E+01
DAV: 7 -0.566257916332E+02 0.36176E+00 -0.31620E+00 228 0.120E+00 0.258E+01
DAV: 8 -0.561188790261E+02 0.50691E+00 -0.19996E+00 192 0.945E-01 0.156E+01
DAV: 9 -0.559457475701E+02 0.17313E+00 -0.20607E+00 219 0.717E-01 0.129E+01
DAV: 10 -0.559802299996E+02 -0.34482E-01 -0.17085E+00 189 0.714E-01 0.140E+01
DAV: 11 -0.559792046326E+02 0.10254E-02 -0.15565E+00 210 0.603E-01 0.105E+01
DAV: 12 -0.558159374062E+02 0.16327E+00 -0.14994E+00 207 0.887E-01 0.568E+00
DAV: 13 -0.558968576953E+02 -0.80920E-01 -0.88518E-01 165 0.754E-01 0.687E+00
DAV: 14 -0.558957695620E+02 0.10881E-02 -0.60906E-01 228 0.476E-01 0.551E+00
DAV: 15 -0.558180610596E+02 0.77709E-01 -0.29043E-01 192 0.432E-01 0.200E+00
DAV: 16 -0.558467991986E+02 -0.28738E-01 -0.19693E-01 228 0.276E-01 0.252E+00
DAV: 17 -0.558482222921E+02 -0.14231E-02 -0.22079E-01 201 0.267E-01 0.265E+00
DAV: 18 -0.558279326109E+02 0.20290E-01 -0.11817E-01 219 0.224E-01 0.129E+00
DAV: 19 -0.558291248054E+02 -0.11922E-02 -0.48681E-03 219 0.171E-01 0.157E+00
DAV: 20 -0.558250657551E+02 0.40591E-02 -0.25740E-02 213 0.148E-01 0.783E-01
DAV: 21 -0.558292426909E+02 -0.41769E-02 -0.19831E-02 210 0.964E-02 0.108E+00
DAV: 22 -0.558281744522E+02 0.10682E-02 -0.14797E-02 210 0.833E-02 0.783E-01
DAV: 23 -0.558291881798E+02 -0.10137E-02 -0.64713E-03 210 0.608E-02 0.886E-01
DAV: 24 -0.558291807116E+02 0.74682E-05 -0.57384E-03 228 0.561E-02 0.762E-01
DAV: 25 -0.558291202783E+02 0.60433E-04 -0.53156E-03 228 0.544E-02 0.664E-01
DAV: 26 -0.558307462123E+02 -0.16259E-02 -0.92187E-03 228 0.551E-02 0.922E-01
DAV: 27 -0.558298896652E+02 0.85655E-03 -0.78066E-03 192 0.779E-02 0.697E-01
DAV: 28 -0.558307323538E+02 -0.84269E-03 -0.68789E-03 201 0.737E-02 0.683E-01
DAV: 29 -0.558300158297E+02 0.71652E-03 -0.39136E-03 183 0.529E-02 0.461E-01
DAV: 30 -0.558299926994E+02 0.23130E-04 -0.62097E-04 165 0.303E-02 0.388E-01
DAV: 31 -0.558300128548E+02 -0.20155E-04 -0.43673E-04 165 0.214E-02 0.342E-01
DAV: 32 -0.558301118068E+02 -0.98952E-04 -0.33866E-04 210 0.183E-02 0.330E-01
DAV: 33 -0.558300855904E+02 0.26216E-04 -0.27067E-04 156 0.192E-02 0.253E-01
DAV: 34 -0.558301843828E+02 -0.98792E-04 -0.13737E-04 138 0.152E-02 0.238E-01
DAV: 35 -0.558302096374E+02 -0.25255E-04 -0.11602E-04 129 0.140E-02 0.209E-01
DAV: 36 -0.558301961669E+02 0.13471E-04 -0.13024E-04 111 0.120E-02 0.134E-01
DAV: 37 -0.558302423090E+02 -0.46142E-04 -0.79521E-05 84 0.920E-03 0.970E-02
DAV: 38 -0.558302719830E+02 -0.29674E-04 -0.95871E-05 108 0.997E-03 0.701E-02
DAV: 39 -0.558302909331E+02 -0.18950E-04 -0.35848E-05 93 0.959E-03 0.349E-02
DAV: 40 -0.558303050165E+02 -0.14083E-04 -0.65694E-06 66 0.601E-03 0.188E-02
DAV: 41 -0.558303112759E+02 -0.62594E-05 -0.28407E-06 66 0.287E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
64 F= -.55830311E+02 E0= -.55356240E+02 d E =0.218467E+00
BRION: g(F)= 0.882E+00 g(S)= 0.000E+00 retain N= 13 mean eig=26.51
eig: 217.733 58.511 26.831 25.141 7.895 2.444 1.959 1.959 0.594 0.527
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.553870213392E+02 0.44328E+00 -0.57813E+01 132 0.266E+01 0.779E+00
DAV: 2 -0.794142624280E+02 -0.24027E+02 -0.10100E+02 243 0.716E+00 0.448E+01
DAV: 3 -0.711947813746E+02 0.82195E+01 -0.44248E+01 192 0.700E+00 0.444E+01
DAV: 4 -0.646313075827E+02 0.65635E+01 -0.12938E+01 201 0.395E+00 0.349E+01
DAV: 5 -0.599171082874E+02 0.47142E+01 -0.81882E+00 180 0.316E+00 0.267E+01
DAV: 6 -0.570902540114E+02 0.28269E+01 -0.23652E+00 192 0.230E+00 0.285E+01
DAV: 7 -0.576182280208E+02 -0.52797E+00 -0.57998E+00 201 0.175E+00 0.354E+01
DAV: 8 -0.566796711633E+02 0.93856E+00 -0.74486E+00 210 0.138E+00 0.208E+01
DAV: 9 -0.557233376850E+02 0.95633E+00 -0.25185E+00 210 0.129E+00 0.139E+01
DAV: 10 -0.556847711600E+02 0.38567E-01 -0.18629E+00 189 0.106E+00 0.164E+01
DAV: 11 -0.554267762534E+02 0.25799E+00 -0.70252E-01 228 0.647E-01 0.845E+00
DAV: 12 -0.553901887032E+02 0.36588E-01 -0.57982E-01 207 0.590E-01 0.944E+00
DAV: 13 -0.552684287840E+02 0.12176E+00 -0.10280E+00 210 0.581E-01 0.117E+01
DAV: 14 -0.553408893812E+02 -0.72461E-01 -0.16112E+00 213 0.934E-01 0.121E+01
DAV: 15 -0.558291997736E+02 -0.48831E+00 -0.38714E+00 219 0.156E+00 0.173E+01
DAV: 16 -0.555906923365E+02 0.23851E+00 -0.29128E+00 192 0.253E+00 0.157E+01
DAV: 17 -0.554294020288E+02 0.16129E+00 -0.81305E-01 228 0.757E-01 0.145E+01
DAV: 18 -0.552651498508E+02 0.16425E+00 -0.11513E+00 210 0.797E-01 0.123E+01
DAV: 19 -0.552338767161E+02 0.31273E-01 -0.41571E-01 210 0.563E-01 0.848E+00
DAV: 20 -0.552322042020E+02 0.16725E-02 -0.54777E-01 219 0.557E-01 0.489E+00
DAV: 21 -0.552486548894E+02 -0.16451E-01 -0.28456E-01 201 0.498E-01 0.361E+00
DAV: 22 -0.552706088902E+02 -0.21954E-01 -0.20045E-01 237 0.403E-01 0.290E+00
DAV: 23 -0.553016952752E+02 -0.31086E-01 -0.27620E-01 228 0.354E-01 0.420E+00
DAV: 24 -0.552840759726E+02 0.17619E-01 -0.82498E-02 201 0.315E-01 0.414E+00
DAV: 25 -0.552861782790E+02 -0.21023E-02 -0.35622E-02 228 0.191E-01 0.458E+00
DAV: 26 -0.552972454975E+02 -0.11067E-01 -0.56806E-02 228 0.208E-01 0.494E+00
DAV: 27 -0.552819196183E+02 0.15326E-01 -0.19775E-02 174 0.196E-01 0.445E+00
DAV: 28 -0.552837835482E+02 -0.18639E-02 0.50147E-03 198 0.108E-01 0.448E+00
DAV: 29 -0.552833698362E+02 0.41371E-03 0.75250E-03 210 0.650E-02 0.450E+00
DAV: 30 -0.552783414313E+02 0.50284E-02 -0.99319E-04 216 0.703E-02 0.462E+00
DAV: 31 -0.552681587183E+02 0.10183E-01 0.69205E-03 228 0.614E-02 0.454E+00
DAV: 32 -0.552661233005E+02 0.20354E-02 0.88864E-03 162 0.418E-02 0.445E+00
DAV: 33 -0.552714534876E+02 -0.53302E-02 0.44065E-03 201 0.166E-02 0.456E+00
DAV: 34 -0.552664432525E+02 0.50102E-02 -0.20925E-04 198 0.373E-02 0.430E+00
DAV: 35 -0.552516608184E+02 0.14782E-01 -0.64359E-03 237 0.624E-02 0.340E+00
DAV: 36 -0.552465960075E+02 0.50648E-02 -0.10807E-02 228 0.811E-02 0.273E+00
DAV: 37 -0.552435250359E+02 0.30710E-02 -0.33820E-02 237 0.103E-01 0.169E+00
DAV: 38 -0.552496664571E+02 -0.61414E-02 -0.11008E-02 180 0.154E-01 0.148E+00
DAV: 39 -0.552492005256E+02 0.46593E-03 -0.14519E-02 210 0.103E-01 0.121E+00
DAV: 40 -0.552496416250E+02 -0.44110E-03 -0.91930E-03 189 0.107E-01 0.124E+00
DAV: 41 -0.552495588486E+02 0.82776E-04 -0.36978E-03 210 0.818E-02 0.104E+00
DAV: 42 -0.552500883385E+02 -0.52949E-03 -0.14511E-03 207 0.661E-02 0.109E+00
DAV: 43 -0.552495930788E+02 0.49526E-03 -0.36352E-04 192 0.300E-02 0.110E+00
DAV: 44 -0.552496706942E+02 -0.77615E-04 -0.18458E-04 117 0.162E-02 0.114E+00
DAV: 45 -0.552488941021E+02 0.77659E-03 -0.11184E-03 237 0.238E-02 0.106E+00
DAV: 46 -0.552501534672E+02 -0.12594E-02 -0.77712E-03 228 0.583E-02 0.120E+00
DAV: 47 -0.552493643747E+02 0.78909E-03 -0.17190E-03 162 0.678E-02 0.907E-01
DAV: 48 -0.552492448671E+02 0.11951E-03 -0.27758E-03 228 0.404E-02 0.760E-01
DAV: 49 -0.552492114423E+02 0.33425E-04 -0.25499E-03 210 0.629E-02 0.419E-01
DAV: 50 -0.552499308796E+02 -0.71944E-03 -0.36465E-03 201 0.551E-02 0.205E-01
DAV: 51 -0.552504116413E+02 -0.48076E-03 -0.44859E-04 189 0.468E-02 0.142E-01
DAV: 52 -0.552503878078E+02 0.23833E-04 -0.15997E-04 192 0.220E-02 0.124E-01
DAV: 53 -0.552504117080E+02 -0.23900E-04 -0.11710E-04 132 0.145E-02 0.852E-02
DAV: 54 -0.552504581709E+02 -0.46463E-04 -0.15588E-05 84 0.103E-02 0.701E-02
DAV: 55 -0.552504902247E+02 -0.32054E-04 -0.37675E-05 102 0.576E-03 0.431E-02
DAV: 56 -0.552505438265E+02 -0.53602E-04 -0.87839E-05 93 0.742E-03 0.737E-02
DAV: 57 -0.552505481261E+02 -0.42996E-05 -0.75542E-05 75 0.100E-02
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
65 F= -.55250548E+02 E0= -.54780306E+02 d E =0.579763E+00
BRION: g(F)= 0.116E+01 g(S)= 0.000E+00 retain N= 14 mean eig=30.05
eig: 230.241 95.712 50.474 22.028 9.996 3.114 3.114 1.930 1.930 0.680
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.531461849917E+02 0.21044E+01 -0.54101E+02 141 0.806E+01 0.135E+01
DAV: 2 -0.919434343605E+02 -0.38797E+02 -0.17003E+02 189 0.203E+01 0.382E+01
DAV: 3 -0.707992166507E+02 0.21144E+02 -0.37346E+01 141 0.104E+01 0.490E+01
DAV: 4 -0.606641048141E+02 0.10135E+02 -0.82863E+00 201 0.383E+00 0.287E+01
DAV: 5 -0.588385639549E+02 0.18255E+01 -0.12003E+01 174 0.252E+00 0.317E+01
DAV: 6 -0.574694493856E+02 0.13691E+01 -0.83202E+00 228 0.229E+00 0.329E+01
DAV: 7 -0.568722340674E+02 0.59722E+00 -0.56413E+00 198 0.153E+00 0.238E+01
DAV: 8 -0.562986542253E+02 0.57358E+00 -0.70662E+00 204 0.194E+00 0.268E+01
DAV: 9 -0.555709112197E+02 0.72774E+00 -0.24176E+00 198 0.162E+00 0.218E+01
DAV: 10 -0.550894175008E+02 0.48149E+00 -0.27756E+00 213 0.139E+00 0.198E+01
DAV: 11 -0.552458211310E+02 -0.15640E+00 -0.70188E+00 171 0.259E+00 0.196E+01
DAV: 12 -0.550353480537E+02 0.21047E+00 -0.49214E+00 186 0.133E+00 0.188E+01
DAV: 13 -0.550775829050E+02 -0.42235E-01 -0.34247E+00 204 0.163E+00 0.169E+01
DAV: 14 -0.552035162722E+02 -0.12593E+00 -0.33425E+00 228 0.974E-01 0.167E+01
DAV: 15 -0.551540026965E+02 0.49514E-01 -0.14724E+00 198 0.103E+00 0.170E+01
DAV: 16 -0.549004094033E+02 0.25359E+00 -0.97660E-01 201 0.843E-01 0.136E+01
DAV: 17 -0.548097437332E+02 0.90666E-01 -0.10663E+00 228 0.773E-01 0.104E+01
DAV: 18 -0.548062319683E+02 0.35118E-02 -0.95591E-01 225 0.760E-01 0.120E+01
DAV: 19 -0.547407310466E+02 0.65501E-01 -0.44632E-01 228 0.523E-01 0.896E+00
DAV: 20 -0.547323312985E+02 0.83997E-02 -0.60731E-01 216 0.568E-01 0.938E+00
DAV: 21 -0.546851362549E+02 0.47195E-01 -0.33120E-01 183 0.421E-01 0.372E+00
DAV: 22 -0.547666404445E+02 -0.81504E-01 -0.40096E-01 234 0.354E-01 0.749E+00
DAV: 23 -0.547263808063E+02 0.40260E-01 -0.21080E-01 192 0.405E-01 0.644E+00
DAV: 24 -0.547828170368E+02 -0.56436E-01 -0.25954E-01 228 0.304E-01 0.957E+00
DAV: 25 -0.546927968496E+02 0.90020E-01 -0.32714E-01 228 0.365E-01 0.405E+00
DAV: 26 -0.547137686299E+02 -0.20972E-01 -0.21601E-01 192 0.386E-01 0.454E+00
DAV: 27 -0.547106910920E+02 0.30775E-02 -0.59345E-02 228 0.231E-01 0.507E+00
DAV: 28 -0.547385592251E+02 -0.27868E-01 -0.63848E-02 225 0.216E-01 0.824E+00
DAV: 29 -0.547147718886E+02 0.23787E-01 -0.22533E-02 210 0.175E-01 0.734E+00
DAV: 30 -0.546860731947E+02 0.28699E-01 -0.51355E-02 213 0.137E-01 0.394E+00
DAV: 31 -0.546917015406E+02 -0.56283E-02 -0.29279E-02 228 0.160E-01 0.163E+00
DAV: 32 -0.546968895007E+02 -0.51880E-02 -0.21121E-02 219 0.140E-01 0.123E+00
DAV: 33 -0.546989673058E+02 -0.20778E-02 -0.75649E-03 201 0.109E-01 0.802E-01
DAV: 34 -0.547007556061E+02 -0.17883E-02 -0.87971E-03 219 0.896E-02 0.137E+00
DAV: 35 -0.547006702634E+02 0.85343E-04 -0.33701E-03 219 0.697E-02 0.144E+00
DAV: 36 -0.546990118570E+02 0.16584E-02 -0.17967E-03 183 0.492E-02 0.102E+00
DAV: 37 -0.546995175474E+02 -0.50569E-03 -0.14607E-03 201 0.352E-02 0.824E-01
DAV: 38 -0.546996828217E+02 -0.16527E-03 -0.93935E-04 156 0.289E-02 0.714E-01
DAV: 39 -0.547001944339E+02 -0.51161E-03 -0.24992E-04 165 0.171E-02 0.901E-01
DAV: 40 -0.546994669665E+02 0.72747E-03 -0.11420E-03 201 0.235E-02 0.213E-01
DAV: 41 -0.547002677987E+02 -0.80083E-03 -0.15388E-04 183 0.351E-02 0.923E-02
DAV: 42 -0.547004293566E+02 -0.16156E-03 -0.79465E-05 156 0.198E-02 0.133E-01
DAV: 43 -0.547004987754E+02 -0.69419E-04 -0.52462E-05 102 0.116E-02 0.182E-01
DAV: 44 -0.547004783088E+02 0.20467E-04 -0.21570E-05 93 0.893E-03 0.120E-01
DAV: 45 -0.547005376794E+02 -0.59371E-04 -0.33697E-05 75 0.673E-03 0.507E-02
DAV: 46 -0.547006122366E+02 -0.74557E-04 -0.18695E-05 75 0.872E-03 0.796E-02
DAV: 47 -0.547006292912E+02 -0.17055E-04 -0.84510E-06 75 0.528E-03 0.242E-02
DAV: 48 -0.547006549508E+02 -0.25660E-04 -0.48884E-06 75 0.395E-03 0.279E-02
DAV: 49 -0.547006718098E+02 -0.16859E-04 -0.39060E-06 75 0.345E-03 0.161E-02
DAV: 50 -0.547006859562E+02 -0.14146E-04 -0.55249E-07 75 0.371E-03 0.122E-02
DAV: 51 -0.547006932274E+02 -0.72711E-05 0.15922E-06 75 0.271E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
66 F= -.54700693E+02 E0= -.54228918E+02 d E =0.549855E+00
BRION: g(F)= 0.135E+01 g(S)= 0.000E+00 retain N= 15 mean eig=37.12
eig: 266.971169.596 65.348 19.820 11.251 11.251 3.351 3.351 1.791 1.791
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.543230587099E+02 0.37763E+00 -0.99739E+01 132 0.329E+01 0.642E+00
DAV: 2 -0.703014891828E+02 -0.15978E+02 -0.72082E+01 228 0.841E+00 0.401E+01
DAV: 3 -0.637448750630E+02 0.65566E+01 -0.87330E+00 198 0.448E+00 0.271E+01
DAV: 4 -0.588094257268E+02 0.49354E+01 -0.89171E+00 165 0.330E+00 0.379E+01
DAV: 5 -0.563527984109E+02 0.24566E+01 -0.47988E+00 228 0.178E+00 0.238E+01
DAV: 6 -0.559917334260E+02 0.36106E+00 -0.71923E+00 198 0.265E+00 0.178E+01
DAV: 7 -0.552490336006E+02 0.74270E+00 -0.37491E+00 183 0.189E+00 0.180E+01
DAV: 8 -0.548511279594E+02 0.39791E+00 -0.86634E-01 219 0.830E-01 0.121E+01
DAV: 9 -0.549329965865E+02 -0.81869E-01 -0.15000E+00 201 0.924E-01 0.158E+01
DAV: 10 -0.544675029433E+02 0.46549E+00 -0.79728E-01 210 0.708E-01 0.943E+00
DAV: 11 -0.545205791962E+02 -0.53076E-01 -0.98137E-01 228 0.759E-01 0.126E+01
DAV: 12 -0.545153484099E+02 0.52308E-02 -0.14369E+00 216 0.825E-01 0.126E+01
DAV: 13 -0.544056442034E+02 0.10970E+00 -0.67372E-01 228 0.688E-01 0.718E+00
DAV: 14 -0.544333400131E+02 -0.27696E-01 -0.65629E-01 171 0.682E-01 0.896E+00
DAV: 15 -0.544141086184E+02 0.19231E-01 -0.47489E-01 210 0.422E-01 0.792E+00
DAV: 16 -0.545643949241E+02 -0.15029E+00 -0.97757E-01 198 0.933E-01 0.112E+01
DAV: 17 -0.544878348934E+02 0.76560E-01 -0.10322E+00 210 0.511E-01 0.114E+01
DAV: 18 -0.544246794130E+02 0.63155E-01 -0.62331E-01 189 0.495E-01 0.790E+00
DAV: 19 -0.544294684340E+02 -0.47890E-02 -0.60717E-01 228 0.447E-01 0.709E+00
DAV: 20 -0.544366247478E+02 -0.71563E-02 -0.29965E-01 198 0.542E-01 0.715E+00
DAV: 21 -0.544168623882E+02 0.19762E-01 -0.34108E-01 237 0.331E-01 0.516E+00
DAV: 22 -0.544210181683E+02 -0.41558E-02 -0.24793E-01 201 0.464E-01 0.613E+00
DAV: 23 -0.544225986290E+02 -0.15805E-02 -0.22694E-01 246 0.258E-01 0.559E+00
DAV: 24 -0.544096444211E+02 0.12954E-01 -0.11939E-01 228 0.304E-01 0.461E+00
DAV: 25 -0.544117457412E+02 -0.21013E-02 -0.10710E-01 219 0.207E-01 0.484E+00
DAV: 26 -0.544041287193E+02 0.76170E-02 -0.12692E-01 228 0.224E-01 0.324E+00
DAV: 27 -0.544024577849E+02 0.16709E-02 -0.62440E-02 219 0.254E-01 0.261E+00
DAV: 28 -0.544007754523E+02 0.16823E-02 -0.12165E-02 201 0.156E-01 0.282E+00
DAV: 29 -0.543994573140E+02 0.13181E-02 -0.79111E-03 237 0.102E-01 0.232E+00
DAV: 30 -0.543964832031E+02 0.29741E-02 -0.30556E-02 219 0.131E-01 0.684E-01
DAV: 31 -0.544025019099E+02 -0.60187E-02 -0.28418E-02 219 0.154E-01 0.109E+00
DAV: 32 -0.544027365512E+02 -0.23464E-03 -0.18371E-02 228 0.121E-01 0.103E+00
DAV: 33 -0.544019325624E+02 0.80399E-03 -0.88090E-03 228 0.117E-01 0.872E-01
DAV: 34 -0.544013538767E+02 0.57869E-03 -0.35464E-03 219 0.717E-02 0.961E-01
DAV: 35 -0.544010307877E+02 0.32309E-03 -0.10634E-03 201 0.551E-02 0.100E+00
DAV: 36 -0.544007591559E+02 0.27163E-03 -0.22784E-04 192 0.328E-02 0.981E-01
DAV: 37 -0.544002941838E+02 0.46497E-03 -0.15376E-03 210 0.357E-02 0.911E-01
DAV: 38 -0.544001003775E+02 0.19381E-03 -0.57366E-04 219 0.341E-02 0.849E-01
DAV: 39 -0.543994529901E+02 0.64739E-03 -0.82012E-04 228 0.343E-02 0.471E-01
DAV: 40 -0.543997696353E+02 -0.31665E-03 -0.92754E-04 219 0.478E-02 0.244E-01
DAV: 41 -0.544001161570E+02 -0.34652E-03 -0.48732E-04 219 0.423E-02 0.132E-01
DAV: 42 -0.544002314864E+02 -0.11533E-03 -0.11583E-05 171 0.412E-02 0.271E-01
DAV: 43 -0.544000035147E+02 0.22797E-03 0.19642E-03 219 0.202E-02 0.137E-01
DAV: 44 -0.543998638627E+02 0.13965E-03 0.18013E-03 150 0.171E-02 0.191E-01
DAV: 45 -0.543998015205E+02 0.62342E-04 0.34093E-04 102 0.933E-03 0.141E-01
DAV: 46 -0.543998105354E+02 -0.90149E-05 0.28776E-04 156 0.990E-03 0.194E-01
DAV: 47 -0.543998415929E+02 -0.31058E-04 0.26241E-04 228 0.188E-02 0.126E-01
DAV: 48 -0.543997538487E+02 0.87744E-04 0.41979E-04 192 0.166E-02 0.856E-02
DAV: 49 -0.543997216824E+02 0.32166E-04 0.32282E-04 138 0.111E-02 0.583E-02
DAV: 50 -0.543997107141E+02 0.10968E-04 0.26829E-04 111 0.823E-03 0.382E-02
DAV: 51 -0.543997007205E+02 0.99936E-05 0.28391E-04 102 0.818E-03 0.392E-02
DAV: 52 -0.543996864331E+02 0.14287E-04 0.25817E-04 84 0.488E-03 0.433E-02
DAV: 53 -0.543996632622E+02 0.23171E-04 0.24552E-04 75 0.537E-03 0.150E-02
DAV: 54 -0.543996491195E+02 0.14143E-04 0.23252E-04 75 0.356E-03 0.152E-02
DAV: 55 -0.543996318364E+02 0.17283E-04 0.21932E-04 75 0.247E-03 0.120E-02
DAV: 56 -0.543996178713E+02 0.13965E-04 0.20686E-04 75 0.264E-03 0.150E-02
DAV: 57 -0.543995982996E+02 0.19572E-04 0.19431E-04 75 0.205E-03 0.998E-03
DAV: 58 -0.543995834726E+02 0.14827E-04 0.17911E-04 75 0.172E-03 0.122E-02
DAV: 59 -0.543995703706E+02 0.13102E-04 0.16019E-04 75 0.179E-03 0.842E-03
DAV: 60 -0.543995577801E+02 0.12590E-04 0.14805E-04 75 0.170E-03 0.827E-03
DAV: 61 -0.543995449051E+02 0.12875E-04 0.13530E-04 75 0.140E-03 0.650E-03
DAV: 62 -0.543995339456E+02 0.10959E-04 0.12458E-04 75 0.154E-03 0.430E-03
DAV: 63 -0.543995225718E+02 0.11374E-04 0.11485E-04 75 0.120E-03 0.364E-03
DAV: 64 -0.543995124699E+02 0.10102E-04 0.10558E-04 75 0.114E-03 0.323E-03
DAV: 65 -0.543995030049E+02 0.94651E-05 0.97248E-05 75 0.994E-04
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
67 F= -.54399503E+02 E0= -.53928899E+02 d E =0.301190E+00
BRION: g(F)= 0.219E+01 g(S)= 0.000E+00 retain N= 15 mean eig=34.04
eig: 229.139199.330 24.039 24.039 9.094 9.094 7.072 3.387 1.706 1.706
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.543115205314E+02 0.87992E-01 -0.40607E+01 132 0.221E+01 0.213E+00
DAV: 2 -0.576517164847E+02 -0.33402E+01 -0.89867E+00 237 0.381E+00 0.338E+01
DAV: 3 -0.560488392873E+02 0.16029E+01 -0.52009E+00 156 0.162E+00 0.211E+01
DAV: 4 -0.556204658288E+02 0.42837E+00 -0.70090E+00 219 0.152E+00 0.298E+01
DAV: 5 -0.546469754084E+02 0.97349E+00 -0.23672E+00 216 0.101E+00 0.153E+01
DAV: 6 -0.546500448566E+02 -0.30694E-02 -0.24681E+00 216 0.109E+00 0.200E+01
DAV: 7 -0.543507359159E+02 0.29931E+00 -0.10343E+00 237 0.811E-01 0.895E+00
DAV: 8 -0.544180584873E+02 -0.67323E-01 -0.92970E-01 219 0.798E-01 0.754E+00
DAV: 9 -0.547082279222E+02 -0.29017E+00 -0.12573E+00 237 0.654E-01 0.188E+01
DAV: 10 -0.544301408254E+02 0.27809E+00 -0.12819E+00 216 0.869E-01 0.788E+00
DAV: 11 -0.544090547188E+02 0.21086E-01 -0.58327E-01 228 0.527E-01 0.599E+00
DAV: 12 -0.543739310205E+02 0.35124E-01 -0.45307E-01 216 0.474E-01 0.329E+00
DAV: 13 -0.543835749469E+02 -0.96439E-02 -0.31763E-01 201 0.423E-01 0.335E+00
DAV: 14 -0.543787021111E+02 0.48728E-02 -0.21334E-01 219 0.280E-01 0.331E+00
DAV: 15 -0.543715453471E+02 0.71568E-02 -0.85796E-02 192 0.262E-01 0.253E+00
DAV: 16 -0.543707386776E+02 0.80667E-03 -0.53155E-02 228 0.169E-01 0.214E+00
DAV: 17 -0.543689910990E+02 0.17476E-02 -0.58666E-02 207 0.166E-01 0.163E+00
DAV: 18 -0.543687851200E+02 0.20598E-03 -0.56507E-02 228 0.139E-01 0.137E+00
DAV: 19 -0.543778751890E+02 -0.90901E-02 -0.65181E-02 213 0.173E-01 0.218E+00
DAV: 20 -0.543686930887E+02 0.91821E-02 -0.66210E-02 201 0.170E-01 0.169E+00
DAV: 21 -0.543654388247E+02 0.32543E-02 -0.12202E-02 171 0.113E-01 0.928E-01
DAV: 22 -0.543670645229E+02 -0.16257E-02 -0.98447E-03 201 0.866E-02 0.754E-01
DAV: 23 -0.543664809454E+02 0.58358E-03 -0.97583E-03 207 0.879E-02 0.471E-01
DAV: 24 -0.543676730129E+02 -0.11921E-02 -0.57446E-03 201 0.747E-02 0.573E-01
DAV: 25 -0.543668195051E+02 0.85351E-03 -0.42073E-03 228 0.566E-02 0.274E-01
DAV: 26 -0.543669338710E+02 -0.11437E-03 -0.12670E-03 183 0.383E-02 0.193E-01
DAV: 27 -0.543670648546E+02 -0.13098E-03 -0.10696E-03 192 0.256E-02 0.256E-01
DAV: 28 -0.543668886252E+02 0.17623E-03 -0.65081E-04 192 0.231E-02 0.162E-01
DAV: 29 -0.543669204876E+02 -0.31862E-04 -0.17318E-04 126 0.170E-02 0.140E-01
DAV: 30 -0.543668979051E+02 0.22582E-04 -0.15642E-04 102 0.113E-02 0.838E-02
DAV: 31 -0.543669260875E+02 -0.28182E-04 -0.67774E-05 96 0.986E-03 0.126E-01
DAV: 32 -0.543669346328E+02 -0.85453E-05 -0.15438E-04 111 0.927E-03 0.146E-01
DAV: 33 -0.543669166108E+02 0.18022E-04 -0.68033E-05 84 0.944E-03 0.113E-01
DAV: 34 -0.543669372184E+02 -0.20608E-04 -0.78307E-05 75 0.855E-03 0.861E-02
DAV: 35 -0.543669337006E+02 0.35178E-05 -0.44135E-05 75 0.104E-02
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
68 F= -.54366934E+02 E0= -.53895928E+02 d E =0.325693E-01
BRION: g(F)= 0.251E+01 g(S)= 0.000E+00 retain N= 15 mean eig=60.55
eig: 606.906187.855 68.746 13.626 13.626 5.523 5.523 0.442 1.314 1.314
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.544995873725E+02 -0.13265E+00 -0.10545E+01 132 0.973E+00 0.181E+00
DAV: 2 -0.576543650716E+02 -0.31548E+01 -0.57431E+00 201 0.231E+00 0.246E+01
DAV: 3 -0.553687500067E+02 0.22856E+01 -0.49986E+00 219 0.161E+00 0.191E+01
DAV: 4 -0.554231363999E+02 -0.54386E-01 -0.31896E+00 198 0.138E+00 0.258E+01
DAV: 5 -0.549072414832E+02 0.51589E+00 -0.18015E+00 210 0.839E-01 0.144E+01
DAV: 6 -0.545885052572E+02 0.31874E+00 -0.17236E+00 210 0.754E-01 0.966E+00
DAV: 7 -0.545241933199E+02 0.64312E-01 -0.65382E-01 228 0.487E-01 0.623E+00
DAV: 8 -0.545397506881E+02 -0.15557E-01 -0.28518E-01 192 0.445E-01 0.696E+00
DAV: 9 -0.545304576584E+02 0.92930E-02 -0.33630E-01 228 0.375E-01 0.687E+00
DAV: 10 -0.545223238276E+02 0.81338E-02 -0.42545E-01 228 0.565E-01 0.825E+00
DAV: 11 -0.544845418284E+02 0.37782E-01 -0.29760E-01 219 0.468E-01 0.463E+00
DAV: 12 -0.544961071170E+02 -0.11565E-01 -0.16442E-01 201 0.448E-01 0.335E+00
DAV: 13 -0.545135706344E+02 -0.17464E-01 -0.12978E-01 201 0.287E-01 0.347E+00
DAV: 14 -0.545924331777E+02 -0.78863E-01 -0.31314E-01 234 0.328E-01 0.680E+00
DAV: 15 -0.545063707173E+02 0.86062E-01 -0.44439E-01 210 0.412E-01 0.333E+00
DAV: 16 -0.544982006224E+02 0.81701E-02 -0.11240E-01 198 0.307E-01 0.176E+00
DAV: 17 -0.545000582987E+02 -0.18577E-02 -0.33497E-02 210 0.192E-01 0.111E+00
DAV: 18 -0.545058246332E+02 -0.57663E-02 -0.45409E-02 222 0.186E-01 0.126E+00
DAV: 19 -0.545056815507E+02 0.14308E-03 -0.31791E-02 228 0.161E-01 0.107E+00
DAV: 20 -0.545073400233E+02 -0.16585E-02 -0.24875E-02 219 0.134E-01 0.125E+00
DAV: 21 -0.545067086227E+02 0.63140E-03 -0.25340E-02 201 0.113E-01 0.966E-01
DAV: 22 -0.545067290338E+02 -0.20411E-04 -0.11749E-02 180 0.867E-02 0.696E-01
DAV: 23 -0.545075327514E+02 -0.80372E-03 -0.81577E-03 219 0.565E-02 0.727E-01
DAV: 24 -0.545092000344E+02 -0.16673E-02 -0.91855E-03 228 0.580E-02 0.103E+00
DAV: 25 -0.545082073891E+02 0.99265E-03 -0.52688E-03 219 0.539E-02 0.912E-01
DAV: 26 -0.545077297691E+02 0.47762E-03 -0.35936E-03 216 0.488E-02 0.618E-01
DAV: 27 -0.545078880315E+02 -0.15826E-03 -0.28875E-03 219 0.458E-02 0.485E-01
DAV: 28 -0.545082239704E+02 -0.33594E-03 -0.25119E-03 207 0.396E-02 0.475E-01
DAV: 29 -0.545079820577E+02 0.24191E-03 -0.18817E-03 210 0.335E-02 0.230E-01
DAV: 30 -0.545083327493E+02 -0.35069E-03 -0.73218E-04 198 0.309E-02 0.220E-01
DAV: 31 -0.545083604456E+02 -0.27696E-04 -0.64293E-04 201 0.242E-02 0.120E-01
DAV: 32 -0.545084311927E+02 -0.70747E-04 -0.16997E-04 201 0.172E-02 0.119E-01
DAV: 33 -0.545084679831E+02 -0.36790E-04 -0.24266E-04 156 0.130E-02 0.147E-01
DAV: 34 -0.545084505284E+02 0.17455E-04 -0.15160E-04 111 0.135E-02 0.127E-01
DAV: 35 -0.545084454517E+02 0.50767E-05 -0.92573E-05 93 0.111E-02
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
69 F= -.54508445E+02 E0= -.54036179E+02 d E =-.141512E+00
BRION: g(F)= 0.232E+01 g(S)= 0.000E+00 retain N= 15 mean eig=52.00
eig: 443.071252.155 32.569 16.617 16.617 5.905 5.905 1.920 1.920 0.662
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.538952920900E+02 0.61316E+00 -0.39756E+02 132 0.645E+01 0.123E+01
DAV: 2 -0.936563196080E+02 -0.39761E+02 -0.12220E+02 174 0.185E+01 0.537E+01
DAV: 3 -0.722372069802E+02 0.21419E+02 -0.66284E+01 183 0.922E+00 0.314E+01
DAV: 4 -0.671942217374E+02 0.50430E+01 -0.30218E+01 171 0.864E+00 0.398E+01
DAV: 5 -0.591877688214E+02 0.80065E+01 -0.69561E+00 186 0.282E+00 0.277E+01
DAV: 6 -0.586193783249E+02 0.56839E+00 -0.71111E+00 183 0.169E+00 0.260E+01
DAV: 7 -0.575345607476E+02 0.10848E+01 -0.13759E+00 144 0.110E+00 0.192E+01
DAV: 8 -0.567846133867E+02 0.74995E+00 -0.17586E+00 192 0.891E-01 0.176E+01
DAV: 9 -0.562780407856E+02 0.50657E+00 -0.33925E+00 183 0.189E+00 0.182E+01
DAV: 10 -0.560494157181E+02 0.22863E+00 -0.28745E+00 174 0.137E+00 0.273E+01
DAV: 11 -0.555440069367E+02 0.50541E+00 -0.49090E+00 210 0.112E+00 0.185E+01
DAV: 12 -0.559377650911E+02 -0.39376E+00 -0.30356E+00 210 0.114E+00 0.146E+01
DAV: 13 -0.560287822061E+02 -0.91017E-01 -0.14682E+00 210 0.850E-01 0.174E+01
DAV: 14 -0.557110601897E+02 0.31772E+00 -0.41653E+00 210 0.115E+00 0.205E+01
DAV: 15 -0.557113418399E+02 -0.28165E-03 -0.62323E+00 201 0.270E+00 0.142E+01
DAV: 16 -0.552001971270E+02 0.51114E+00 -0.12236E+00 210 0.115E+00 0.114E+01
DAV: 17 -0.550871289369E+02 0.11307E+00 -0.79691E-01 192 0.842E-01 0.104E+01
DAV: 18 -0.550743406787E+02 0.12788E-01 -0.51792E-01 228 0.474E-01 0.984E+00
DAV: 19 -0.550480233710E+02 0.26317E-01 -0.31714E-01 189 0.553E-01 0.655E+00
DAV: 20 -0.550271550999E+02 0.20868E-01 -0.28320E-01 228 0.328E-01 0.460E+00
DAV: 21 -0.551086249708E+02 -0.81470E-01 -0.45805E-01 216 0.501E-01 0.633E+00
DAV: 22 -0.550669913924E+02 0.41634E-01 -0.67847E-01 210 0.462E-01 0.464E+00
DAV: 23 -0.551210515865E+02 -0.54060E-01 -0.47808E-01 243 0.458E-01 0.631E+00
DAV: 24 -0.552403554616E+02 -0.11930E+00 -0.55941E-01 183 0.489E-01 0.106E+01
DAV: 25 -0.551981589162E+02 0.42197E-01 -0.66811E-01 180 0.597E-01 0.100E+01
DAV: 26 -0.552222186094E+02 -0.24060E-01 -0.40508E-01 246 0.384E-01 0.954E+00
DAV: 27 -0.551326044270E+02 0.89614E-01 -0.16343E-01 207 0.366E-01 0.831E+00
DAV: 28 -0.550961918126E+02 0.36413E-01 -0.14519E-01 192 0.271E-01 0.653E+00
DAV: 29 -0.550837431563E+02 0.12449E-01 -0.72577E-02 225 0.192E-01 0.526E+00
DAV: 30 -0.550749848214E+02 0.87583E-02 -0.14583E-02 174 0.149E-01 0.466E+00
DAV: 31 -0.550732907153E+02 0.16941E-02 -0.10939E-02 234 0.948E-02 0.473E+00
DAV: 32 -0.550603609119E+02 0.12930E-01 -0.80336E-02 192 0.165E-01 0.452E+00
DAV: 33 -0.551413310467E+02 -0.80970E-01 -0.38700E-01 198 0.373E-01 0.996E+00
DAV: 34 -0.551655727436E+02 -0.24242E-01 -0.15156E-01 228 0.305E-01 0.127E+01
DAV: 35 -0.550902603651E+02 0.75312E-01 -0.82709E-02 216 0.279E-01 0.864E+00
DAV: 36 -0.550550308928E+02 0.35229E-01 -0.16038E-01 228 0.191E-01 0.376E+00
DAV: 37 -0.550883629431E+02 -0.33332E-01 -0.26721E-02 201 0.181E-01 0.583E+00
DAV: 38 -0.551114964587E+02 -0.23134E-01 -0.53091E-02 228 0.137E-01 0.861E+00
DAV: 39 -0.550632460804E+02 0.48250E-01 -0.65899E-02 198 0.129E-01 0.422E+00
DAV: 40 -0.550728894421E+02 -0.96434E-02 -0.10478E-02 228 0.942E-02 0.361E+00
DAV: 41 -0.550805218431E+02 -0.76324E-02 -0.88405E-03 171 0.965E-02 0.463E+00
DAV: 42 -0.550758860194E+02 0.46358E-02 -0.33926E-03 210 0.636E-02 0.395E+00
DAV: 43 -0.550668648999E+02 0.90211E-02 -0.35231E-02 219 0.725E-02 0.124E+00
DAV: 44 -0.550737494939E+02 -0.68846E-02 -0.37044E-03 189 0.960E-02 0.121E+00
DAV: 45 -0.550737639413E+02 -0.14447E-04 -0.30088E-03 219 0.684E-02 0.667E-01
DAV: 46 -0.550755729035E+02 -0.18090E-02 -0.90385E-03 210 0.515E-02 0.714E-01
DAV: 47 -0.550753292480E+02 0.24366E-03 -0.48405E-04 147 0.634E-02 0.578E-01
DAV: 48 -0.550751754651E+02 0.15378E-03 -0.23635E-04 189 0.173E-02 0.543E-01
DAV: 49 -0.550751057742E+02 0.69691E-04 -0.25104E-04 165 0.199E-02 0.310E-01
DAV: 50 -0.550755993880E+02 -0.49361E-03 -0.26038E-04 153 0.204E-02 0.482E-01
DAV: 51 -0.550754278643E+02 0.17152E-03 -0.15920E-04 120 0.171E-02 0.260E-01
DAV: 52 -0.550755658937E+02 -0.13803E-03 0.17471E-06 138 0.134E-02 0.165E-01
DAV: 53 -0.550756268595E+02 -0.60966E-04 -0.15336E-05 75 0.102E-02 0.121E-01
DAV: 54 -0.550757053323E+02 -0.78473E-04 -0.10252E-05 108 0.113E-02 0.664E-02
DAV: 55 -0.550757895489E+02 -0.84217E-04 0.45689E-05 75 0.100E-02 0.852E-02
DAV: 56 -0.550758346522E+02 -0.45103E-04 0.17241E-05 99 0.856E-03 0.235E-02
DAV: 57 -0.550758512404E+02 -0.16588E-04 0.20733E-05 111 0.678E-03 0.350E-02
DAV: 58 -0.550758621635E+02 -0.10923E-04 0.35138E-05 75 0.537E-03 0.337E-02
DAV: 59 -0.550758798319E+02 -0.17668E-04 0.23725E-05 75 0.369E-03 0.222E-02
DAV: 60 -0.550759104291E+02 -0.30597E-04 0.88561E-06 99 0.379E-03 0.154E-02
DAV: 61 -0.550759161281E+02 -0.56990E-05 0.28618E-05 75 0.313E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
70 F= -.55075916E+02 E0= -.54598885E+02 d E =-.567471E+00
BRION: g(F)= 0.704E+00 g(S)= 0.000E+00 retain N= 15 mean eig=63.78
eig: 427.254267.100191.000 29.602 17.051 8.961 4.780 4.780 2.594 0.750
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.533362024687E+02 0.17397E+01 -0.68467E+02 141 0.899E+01 0.167E+01
DAV: 2 -0.119862838727E+03 -0.66527E+02 -0.22849E+02 183 0.209E+01 0.577E+01
DAV: 3 -0.861988689319E+02 0.33664E+02 -0.12762E+02 177 0.120E+01 0.457E+01
DAV: 4 -0.664351797576E+02 0.19764E+02 -0.42883E+01 201 0.969E+00 0.337E+01
DAV: 5 -0.625978072289E+02 0.38374E+01 -0.45714E+01 204 0.618E+00 0.374E+01
DAV: 6 -0.634626659002E+02 -0.86486E+00 -0.37602E+01 189 0.467E+00 0.333E+01
DAV: 7 -0.604939174972E+02 0.29687E+01 -0.14324E+01 198 0.407E+00 0.388E+01
DAV: 8 -0.570873719425E+02 0.34065E+01 -0.11457E+01 180 0.431E+00 0.303E+01
DAV: 9 -0.555129719720E+02 0.15744E+01 -0.28078E+00 201 0.165E+00 0.267E+01
DAV: 10 -0.551195182107E+02 0.39345E+00 -0.14485E+00 192 0.779E-01 0.210E+01
DAV: 11 -0.561769373671E+02 -0.10574E+01 -0.63991E+00 219 0.236E+00 0.220E+01
DAV: 12 -0.563678511406E+02 -0.19091E+00 -0.51122E+00 225 0.218E+00 0.194E+01
DAV: 13 -0.561153209418E+02 0.25253E+00 -0.15710E+00 192 0.162E+00 0.158E+01
DAV: 14 -0.561924727828E+02 -0.77152E-01 -0.42499E-01 219 0.676E-01 0.161E+01
DAV: 15 -0.561927134599E+02 -0.24068E-03 -0.16274E-01 210 0.508E-01 0.156E+01
DAV: 16 -0.562358046530E+02 -0.43091E-01 -0.26125E-01 210 0.319E-01 0.151E+01
DAV: 17 -0.564403392814E+02 -0.20453E+00 -0.14951E+00 219 0.921E-01 0.170E+01
DAV: 18 -0.569488354332E+02 -0.50850E+00 -0.34755E+00 198 0.144E+00 0.275E+01
DAV: 19 -0.556205623195E+02 0.13283E+01 -0.14251E+00 201 0.119E+00 0.163E+01
DAV: 20 -0.552985597300E+02 0.32200E+00 -0.13252E+00 237 0.882E-01 0.134E+01
DAV: 21 -0.550390295326E+02 0.25953E+00 -0.84903E-01 192 0.100E+00 0.108E+01
DAV: 22 -0.550752639324E+02 -0.36234E-01 -0.14606E+00 198 0.780E-01 0.165E+01
DAV: 23 -0.550832540864E+02 -0.79902E-02 -0.24580E+00 228 0.923E-01 0.157E+01
DAV: 24 -0.547010074441E+02 0.38225E+00 -0.14907E+00 228 0.111E+00 0.854E+00
DAV: 25 -0.547980867624E+02 -0.97079E-01 -0.16508E+00 228 0.104E+00 0.666E+00
DAV: 26 -0.549381627341E+02 -0.14008E+00 -0.91569E-01 198 0.923E-01 0.116E+01
DAV: 27 -0.549084668036E+02 0.29696E-01 -0.92811E-01 237 0.601E-01 0.132E+01
DAV: 28 -0.548218942064E+02 0.86573E-01 -0.86654E-01 180 0.627E-01 0.116E+01
DAV: 29 -0.549212680883E+02 -0.99374E-01 -0.13525E+00 228 0.590E-01 0.100E+01
DAV: 30 -0.548790685057E+02 0.42200E-01 -0.30512E-01 234 0.598E-01 0.106E+01
DAV: 31 -0.548005677013E+02 0.78501E-01 -0.23349E-01 183 0.414E-01 0.895E+00
DAV: 32 -0.547871861705E+02 0.13382E-01 -0.53288E-01 216 0.381E-01 0.743E+00
DAV: 33 -0.548017298347E+02 -0.14544E-01 -0.73090E-01 228 0.399E-01 0.644E+00
DAV: 34 -0.549107004231E+02 -0.10897E+00 -0.32335E-01 207 0.378E-01 0.924E+00
DAV: 35 -0.547802290596E+02 0.13047E+00 -0.10282E-01 201 0.280E-01 0.708E+00
DAV: 36 -0.547252191541E+02 0.55010E-01 -0.29736E-01 225 0.259E-01 0.381E+00
DAV: 37 -0.547344667973E+02 -0.92476E-02 -0.11721E-01 192 0.305E-01 0.508E+00
DAV: 38 -0.547133963812E+02 0.21070E-01 -0.85983E-02 237 0.193E-01 0.558E+00
DAV: 39 -0.547009151480E+02 0.12481E-01 -0.11947E-02 201 0.152E-01 0.565E+00
DAV: 40 -0.547003788433E+02 0.53630E-03 -0.22470E-02 237 0.970E-02 0.636E+00
DAV: 41 -0.547075927910E+02 -0.72139E-02 -0.37552E-02 210 0.154E-01 0.706E+00
DAV: 42 -0.547026146580E+02 0.49781E-02 -0.44756E-02 228 0.153E-01 0.901E+00
DAV: 43 -0.546812334750E+02 0.21381E-01 -0.21155E-03 183 0.126E-01 0.895E+00
DAV: 44 -0.546783041634E+02 0.29293E-02 -0.15206E-03 228 0.397E-02 0.882E+00
DAV: 45 -0.546814920506E+02 -0.31879E-02 -0.47402E-04 201 0.409E-02 0.862E+00
DAV: 46 -0.546710639459E+02 0.10428E-01 -0.54122E-03 228 0.411E-02 0.763E+00
DAV: 47 -0.546803432099E+02 -0.92793E-02 -0.11490E-01 228 0.222E-01 0.524E+00
DAV: 48 -0.547047356331E+02 -0.24392E-01 -0.10277E-01 210 0.256E-01 0.231E+00
DAV: 49 -0.547446023254E+02 -0.39867E-01 -0.38883E-02 237 0.206E-01 0.205E+00
DAV: 50 -0.547673708768E+02 -0.22769E-01 -0.41245E-03 183 0.183E-01 0.218E+00
DAV: 51 -0.547674233829E+02 -0.52506E-04 -0.43790E-03 228 0.747E-02 0.237E+00
DAV: 52 -0.547627731422E+02 0.46502E-02 -0.74117E-02 228 0.184E-01 0.162E+00
DAV: 53 -0.547645350812E+02 -0.17619E-02 -0.88636E-03 192 0.184E-01 0.157E+00
DAV: 54 -0.547600587868E+02 0.44763E-02 -0.42381E-03 219 0.881E-02 0.818E-01
DAV: 55 -0.547669695417E+02 -0.69108E-02 -0.42857E-03 165 0.823E-02 0.515E-01
DAV: 56 -0.547709125287E+02 -0.39430E-02 -0.10590E-03 174 0.775E-02 0.557E-01
DAV: 57 -0.547730143288E+02 -0.21018E-02 -0.11044E-02 228 0.692E-02 0.972E-01
DAV: 58 -0.547715450598E+02 0.14693E-02 -0.74629E-03 183 0.105E-01 0.484E-01
DAV: 59 -0.547721031215E+02 -0.55806E-03 -0.10074E-03 210 0.641E-02 0.336E-01
DAV: 60 -0.547722560893E+02 -0.15297E-03 -0.46176E-04 183 0.375E-02 0.233E-01
DAV: 61 -0.547725181884E+02 -0.26210E-03 -0.28659E-04 219 0.218E-02 0.140E-01
DAV: 62 -0.547729073883E+02 -0.38920E-03 -0.23722E-04 147 0.245E-02 0.175E-01
DAV: 63 -0.547729080035E+02 -0.61527E-06 -0.21470E-04 138 0.190E-02 0.106E-01
DAV: 64 -0.547729820325E+02 -0.74029E-04 -0.46653E-05 93 0.129E-02 0.543E-02
DAV: 65 -0.547730690154E+02 -0.86983E-04 -0.30400E-05 75 0.732E-03 0.274E-02
DAV: 66 -0.547731522703E+02 -0.83255E-04 -0.26027E-05 75 0.646E-03 0.231E-02
DAV: 67 -0.547732091114E+02 -0.56841E-04 -0.25509E-05 75 0.565E-03 0.324E-02
DAV: 68 -0.547732218282E+02 -0.12717E-04 -0.20649E-05 75 0.487E-03 0.253E-02
DAV: 69 -0.547732537170E+02 -0.31889E-04 -0.17619E-05 75 0.422E-03 0.187E-02
DAV: 70 -0.547733057780E+02 -0.52061E-04 -0.17994E-05 75 0.469E-03 0.139E-02
DAV: 71 -0.547733202659E+02 -0.14488E-04 -0.14316E-05 75 0.373E-03 0.156E-02
DAV: 72 -0.547733405181E+02 -0.20252E-04 -0.14106E-05 75 0.340E-03 0.133E-02
DAV: 73 -0.547733540834E+02 -0.13565E-04 -0.13043E-05 75 0.311E-03 0.989E-03
DAV: 74 -0.547733698678E+02 -0.15784E-04 -0.12484E-05 75 0.318E-03 0.681E-03
DAV: 75 -0.547733746019E+02 -0.47341E-05 -0.10265E-05 75 0.279E-03
71 F= -.54773375E+02 E0= -.54295404E+02 d E =0.302542E+00
BRION: g(F)= 0.523E+00 g(S)= 0.000E+00 retain N= 15 mean eig=49.25
eig: 432.441205.568 38.198 21.694 21.694 5.632 3.501 3.501 2.565 0.563
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.547982303201E+02 -0.24860E-01 -0.54590E+01 132 0.264E+01 0.582E+00
DAV: 2 -0.752898634878E+02 -0.20492E+02 -0.55169E+01 228 0.716E+00 0.531E+01
DAV: 3 -0.584456463675E+02 0.16844E+02 -0.96994E+00 180 0.504E+00 0.248E+01
DAV: 4 -0.615277690756E+02 -0.30821E+01 -0.46591E+01 228 0.341E+00 0.438E+01
DAV: 5 -0.559862449889E+02 0.55415E+01 -0.19261E+01 198 0.591E+00 0.283E+01
DAV: 6 -0.554425929009E+02 0.54365E+00 -0.67240E+00 183 0.328E+00 0.247E+01
DAV: 7 -0.556400549624E+02 -0.19746E+00 -0.49997E+00 228 0.147E+00 0.227E+01
DAV: 8 -0.557242987685E+02 -0.84244E-01 -0.10516E+01 189 0.407E+00 0.143E+01
DAV: 9 -0.559316979041E+02 -0.20740E+00 -0.81220E+00 201 0.354E+00 0.229E+01
DAV: 10 -0.554964392936E+02 0.43526E+00 -0.28058E+00 210 0.222E+00 0.129E+01
DAV: 11 -0.554059984717E+02 0.90441E-01 -0.20569E+00 228 0.112E+00 0.960E+00
DAV: 12 -0.551752126296E+02 0.23079E+00 -0.88691E-01 180 0.116E+00 0.900E+00
DAV: 13 -0.550342743476E+02 0.14094E+00 -0.55134E-01 228 0.472E-01 0.637E+00
DAV: 14 -0.549887280974E+02 0.45546E-01 -0.57776E-01 210 0.804E-01 0.802E+00
DAV: 15 -0.547999377363E+02 0.18879E+00 -0.71911E-01 246 0.624E-01 0.449E+00
DAV: 16 -0.550504313677E+02 -0.25049E+00 -0.17723E+00 207 0.781E-01 0.130E+01
DAV: 17 -0.547913824130E+02 0.25905E+00 -0.10846E+00 228 0.688E-01 0.591E+00
DAV: 18 -0.547882091122E+02 0.31733E-02 -0.70787E-01 198 0.584E-01 0.530E+00
DAV: 19 -0.547902897990E+02 -0.20807E-02 -0.24891E-01 192 0.396E-01 0.425E+00
DAV: 20 -0.547844478734E+02 0.58419E-02 -0.23537E-01 207 0.372E-01 0.323E+00
DAV: 21 -0.547767002451E+02 0.77476E-02 -0.14552E-01 183 0.332E-01 0.277E+00
DAV: 22 -0.547735858661E+02 0.31144E-02 -0.99312E-02 207 0.281E-01 0.284E+00
DAV: 23 -0.547745084940E+02 -0.92263E-03 -0.13645E-01 228 0.250E-01 0.215E+00
DAV: 24 -0.547786172719E+02 -0.41088E-02 -0.90124E-02 219 0.235E-01 0.219E+00
DAV: 25 -0.547712571535E+02 0.73601E-02 -0.68808E-02 228 0.209E-01 0.146E+00
DAV: 26 -0.547691718553E+02 0.20853E-02 -0.32574E-02 210 0.172E-01 0.141E+00
DAV: 27 -0.547728515619E+02 -0.36797E-02 -0.25326E-02 228 0.145E-01 0.142E+00
DAV: 28 -0.547726686329E+02 0.18293E-03 -0.21028E-02 192 0.140E-01 0.141E+00
DAV: 29 -0.547694540134E+02 0.32146E-02 -0.15164E-02 210 0.104E-01 0.127E+00
DAV: 30 -0.547682486500E+02 0.12054E-02 -0.10429E-02 219 0.930E-02 0.105E+00
DAV: 31 -0.547679958582E+02 0.25279E-03 -0.85152E-03 192 0.809E-02 0.721E-01
DAV: 32 -0.547685364503E+02 -0.54059E-03 -0.31586E-03 201 0.590E-02 0.657E-01
DAV: 33 -0.547681693784E+02 0.36707E-03 -0.17479E-03 192 0.502E-02 0.410E-01
DAV: 34 -0.547686274162E+02 -0.45804E-03 -0.14605E-03 210 0.379E-02 0.512E-01
DAV: 35 -0.547682311236E+02 0.39629E-03 -0.92074E-04 192 0.353E-02 0.341E-01
DAV: 36 -0.547684001909E+02 -0.16907E-03 -0.60594E-04 183 0.280E-02 0.300E-01
DAV: 37 -0.547683464078E+02 0.53783E-04 -0.48200E-04 174 0.234E-02 0.261E-01
DAV: 38 -0.547683699660E+02 -0.23558E-04 -0.25800E-04 138 0.191E-02 0.247E-01
DAV: 39 -0.547682807359E+02 0.89230E-04 -0.28440E-04 147 0.160E-02 0.158E-01
DAV: 40 -0.547683304590E+02 -0.49723E-04 -0.91990E-05 120 0.137E-02 0.597E-02
DAV: 41 -0.547683841066E+02 -0.53648E-04 -0.11298E-04 111 0.121E-02 0.630E-02
DAV: 42 -0.547684176261E+02 -0.33520E-04 -0.97254E-05 93 0.928E-03 0.117E-01
DAV: 43 -0.547683902961E+02 0.27330E-04 -0.19487E-05 75 0.916E-03 0.953E-02
DAV: 44 -0.547684166916E+02 -0.26395E-04 -0.70391E-05 129 0.549E-03 0.716E-02
DAV: 45 -0.547684353133E+02 -0.18622E-04 -0.19944E-05 84 0.729E-03 0.271E-02
DAV: 46 -0.547684528074E+02 -0.17494E-04 -0.10773E-05 75 0.446E-03 0.356E-02
DAV: 47 -0.547684715637E+02 -0.18756E-04 -0.34913E-05 102 0.405E-03 0.329E-02
DAV: 48 -0.547684763913E+02 -0.48276E-05 -0.88880E-06 75 0.404E-03
72 F= -.54768476E+02 E0= -.54289382E+02 d E =0.489821E-02
BRION: g(F)= 0.617E+00 g(S)= 0.000E+00 retain N= 15 mean eig=39.12
eig: 403.204 97.468 28.962 28.962 7.027 5.720 5.720 3.453 1.411 1.411
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.490105705888E+02 0.57579E+01 -0.96616E+02 132 0.933E+01 0.218E+01
DAV: 2 -0.126005044740E+03 -0.76994E+02 -0.26724E+02 195 0.307E+01 0.585E+01
DAV: 3 -0.812814453664E+02 0.44724E+02 -0.61055E+01 168 0.136E+01 0.392E+01
DAV: 4 -0.775614507956E+02 0.37200E+01 -0.12270E+02 186 0.918E+00 0.407E+01
DAV: 5 -0.699262220282E+02 0.76352E+01 -0.29336E+01 180 0.556E+00 0.455E+01
DAV: 6 -0.655100576085E+02 0.44162E+01 -0.17752E+01 174 0.307E+00 0.268E+01
DAV: 7 -0.610955358697E+02 0.44145E+01 -0.43910E+00 192 0.247E+00 0.274E+01
DAV: 8 -0.602722952269E+02 0.82324E+00 -0.24448E+00 237 0.122E+00 0.251E+01
DAV: 9 -0.595850751984E+02 0.68722E+00 -0.12329E+00 228 0.889E-01 0.221E+01
DAV: 10 -0.590495342821E+02 0.53554E+00 -0.23675E+00 201 0.973E-01 0.221E+01
DAV: 11 -0.586996895791E+02 0.34984E+00 -0.31476E+00 207 0.133E+00 0.218E+01
DAV: 12 -0.580991262512E+02 0.60056E+00 -0.35942E+00 210 0.148E+00 0.217E+01
DAV: 13 -0.571775943738E+02 0.92153E+00 -0.18837E+00 189 0.133E+00 0.175E+01
DAV: 14 -0.563214136583E+02 0.85618E+00 -0.30815E+00 210 0.132E+00 0.191E+01
DAV: 15 -0.558125551918E+02 0.50886E+00 -0.16813E+00 171 0.145E+00 0.201E+01
DAV: 16 -0.574733595690E+02 -0.16608E+01 -0.66324E+00 210 0.171E+00 0.335E+01
DAV: 17 -0.555268821037E+02 0.19465E+01 -0.31655E+00 171 0.161E+00 0.230E+01
DAV: 18 -0.553226674248E+02 0.20421E+00 -0.10119E+01 219 0.107E+00 0.172E+01
DAV: 19 -0.557525101129E+02 -0.42984E+00 -0.44989E+00 189 0.216E+00 0.176E+01
DAV: 20 -0.552037495979E+02 0.54876E+00 -0.14214E+00 210 0.110E+00 0.172E+01
DAV: 21 -0.551014195050E+02 0.10233E+00 -0.13426E+00 198 0.765E-01 0.104E+01
DAV: 22 -0.551262979434E+02 -0.24878E-01 -0.56546E-01 210 0.634E-01 0.110E+01
DAV: 23 -0.555788900349E+02 -0.45259E+00 -0.19841E+00 219 0.803E-01 0.248E+01
DAV: 24 -0.561886356080E+02 -0.60975E+00 -0.96107E-01 174 0.111E+00 0.282E+01
DAV: 25 -0.553178541781E+02 0.87078E+00 -0.69445E-01 228 0.521E-01 0.209E+01
DAV: 26 -0.555272437908E+02 -0.20939E+00 -0.77147E-01 198 0.675E-01 0.232E+01
DAV: 27 -0.559819066017E+02 -0.45466E+00 -0.13926E+00 228 0.565E-01 0.291E+01
DAV: 28 -0.554092277306E+02 0.57268E+00 -0.61286E-01 201 0.596E-01 0.231E+01
DAV: 29 -0.551973074391E+02 0.21192E+00 -0.37358E-01 228 0.361E-01 0.154E+01
DAV: 30 -0.555552866437E+02 -0.35798E+00 -0.25777E-01 201 0.477E-01 0.254E+01
DAV: 31 -0.554569811142E+02 0.98306E-01 -0.74935E-02 228 0.250E-01 0.239E+01
DAV: 32 -0.552382587155E+02 0.21872E+00 -0.32060E-01 210 0.259E-01 0.170E+01
DAV: 33 -0.551831933496E+02 0.55065E-01 -0.69000E-01 228 0.432E-01 0.133E+01
DAV: 34 -0.551675759287E+02 0.15617E-01 -0.27202E-01 198 0.449E-01 0.946E+00
DAV: 35 -0.551786485099E+02 -0.11073E-01 -0.78274E-02 201 0.298E-01 0.900E+00
DAV: 36 -0.552731272255E+02 -0.94479E-01 -0.99271E-02 216 0.245E-01 0.109E+01
DAV: 37 -0.553263866393E+02 -0.53259E-01 -0.13181E-01 219 0.236E-01 0.117E+01
DAV: 38 -0.552873661952E+02 0.39020E-01 -0.18701E-02 171 0.189E-01 0.113E+01
DAV: 39 -0.552114014542E+02 0.75965E-01 -0.27542E-02 228 0.147E-01 0.982E+00
DAV: 40 -0.552074534374E+02 0.39480E-02 -0.22138E-02 207 0.165E-01 0.940E+00
DAV: 41 -0.552003599879E+02 0.70934E-02 -0.14175E-02 228 0.124E-01 0.904E+00
DAV: 42 -0.551486149555E+02 0.51745E-01 -0.36877E-02 189 0.120E-01 0.528E+00
DAV: 43 -0.551442490422E+02 0.43659E-02 -0.21148E-02 201 0.943E-02 0.329E+00
DAV: 44 -0.551479793384E+02 -0.37303E-02 -0.22215E-03 219 0.792E-02 0.263E+00
DAV: 45 -0.551526787478E+02 -0.46994E-02 -0.15370E-03 228 0.538E-02 0.311E+00
DAV: 46 -0.551461044280E+02 0.65743E-02 -0.13022E-02 219 0.600E-02 0.984E-01
DAV: 47 -0.551498831716E+02 -0.37787E-02 -0.77992E-03 201 0.743E-02 0.140E+00
DAV: 48 -0.551506552328E+02 -0.77206E-03 -0.11928E-02 189 0.689E-02 0.123E+00
DAV: 49 -0.551535904679E+02 -0.29352E-02 -0.98824E-04 192 0.559E-02 0.211E+00
DAV: 50 -0.551506054808E+02 0.29850E-02 -0.86713E-04 198 0.412E-02 0.121E+00
DAV: 51 -0.551506182887E+02 -0.12808E-04 -0.14693E-03 219 0.304E-02 0.492E-01
DAV: 52 -0.551513047018E+02 -0.68641E-03 -0.13429E-03 189 0.312E-02 0.621E-01
DAV: 53 -0.551513437324E+02 -0.39031E-04 -0.34881E-04 174 0.356E-02 0.480E-02
DAV: 54 -0.551514877426E+02 -0.14401E-03 -0.34618E-05 147 0.154E-02 0.112E-01
DAV: 55 -0.551515168072E+02 -0.29065E-04 -0.40415E-05 129 0.847E-03 0.912E-02
DAV: 56 -0.551515582670E+02 -0.41460E-04 0.66878E-06 102 0.785E-03 0.330E-02
DAV: 57 -0.551516313397E+02 -0.73073E-04 -0.64467E-06 156 0.556E-03 0.403E-02
DAV: 58 -0.551516803999E+02 -0.49060E-04 0.11116E-05 102 0.506E-03 0.717E-02
DAV: 59 -0.551517071874E+02 -0.26788E-04 0.50922E-06 138 0.411E-03 0.364E-02
DAV: 60 -0.551517324316E+02 -0.25244E-04 0.18664E-05 84 0.405E-03 0.414E-02
DAV: 61 -0.551517587016E+02 -0.26270E-04 0.18378E-05 75 0.286E-03 0.846E-02
DAV: 62 -0.551517539294E+02 0.47722E-05 0.13879E-05 75 0.254E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
73 F= -.55151754E+02 E0= -.54677405E+02 d E =-.383278E+00
BRION: g(F)= 0.480E+00 g(S)= 0.000E+00 retain N= 15 mean eig=18.60
eig: 132.294 47.700 47.700 21.126 7.158 7.158 6.231 3.805 0.844 0.844
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.545585022290E+02 0.59326E+00 -0.22436E+02 132 0.497E+01 0.628E+00
DAV: 2 -0.716499752721E+02 -0.17091E+02 -0.53700E+01 192 0.105E+01 0.548E+01
DAV: 3 -0.649441867317E+02 0.67058E+01 -0.31040E+01 189 0.511E+00 0.320E+01
DAV: 4 -0.587150950814E+02 0.62291E+01 -0.37191E+01 198 0.444E+00 0.215E+01
DAV: 5 -0.587223284582E+02 -0.72334E-02 -0.63025E+00 216 0.235E+00 0.402E+01
DAV: 6 -0.569782018826E+02 0.17441E+01 -0.44982E+00 198 0.190E+00 0.318E+01
DAV: 7 -0.563600947538E+02 0.61811E+00 -0.56892E+00 192 0.152E+00 0.245E+01
DAV: 8 -0.562807380132E+02 0.79357E-01 -0.46239E+00 192 0.142E+00 0.246E+01
DAV: 9 -0.556449589490E+02 0.63578E+00 -0.25851E+00 180 0.133E+00 0.137E+01
DAV: 10 -0.555602658272E+02 0.84693E-01 -0.16970E+00 222 0.840E-01 0.139E+01
DAV: 11 -0.553002372513E+02 0.26003E+00 -0.16674E+00 219 0.833E-01 0.141E+01
DAV: 12 -0.550467698756E+02 0.25347E+00 -0.84760E-01 225 0.698E-01 0.755E+00
DAV: 13 -0.551947925719E+02 -0.14802E+00 -0.15569E+00 228 0.644E-01 0.162E+01
DAV: 14 -0.554181341608E+02 -0.22334E+00 -0.28413E+00 195 0.199E+00 0.125E+01
DAV: 15 -0.553476902832E+02 0.70444E-01 -0.24394E+00 210 0.142E+00 0.119E+01
DAV: 16 -0.551256138954E+02 0.22208E+00 -0.88294E-01 192 0.105E+00 0.725E+00
DAV: 17 -0.551041202102E+02 0.21494E-01 -0.35453E-01 228 0.512E-01 0.530E+00
DAV: 18 -0.551030080912E+02 0.11121E-02 -0.50181E-01 201 0.507E-01 0.345E+00
DAV: 19 -0.551131091051E+02 -0.10101E-01 -0.34428E-01 219 0.460E-01 0.307E+00
DAV: 20 -0.551281650371E+02 -0.15056E-01 -0.22752E-01 210 0.393E-01 0.339E+00
DAV: 21 -0.551328609155E+02 -0.46959E-02 -0.22904E-01 237 0.312E-01 0.372E+00
DAV: 22 -0.551197308226E+02 0.13130E-01 -0.18264E-01 201 0.423E-01 0.290E+00
DAV: 23 -0.551183024194E+02 0.14284E-02 -0.16462E-01 219 0.273E-01 0.245E+00
DAV: 24 -0.551217933364E+02 -0.34909E-02 -0.86183E-02 228 0.254E-01 0.223E+00
DAV: 25 -0.551186938664E+02 0.30995E-02 -0.52537E-02 192 0.217E-01 0.189E+00
DAV: 26 -0.551184220582E+02 0.27181E-03 -0.47753E-02 210 0.155E-01 0.136E+00
DAV: 27 -0.551198420376E+02 -0.14200E-02 -0.33479E-02 210 0.153E-01 0.129E+00
DAV: 28 -0.551224499476E+02 -0.26079E-02 -0.33591E-02 228 0.126E-01 0.182E+00
DAV: 29 -0.551187346549E+02 0.37153E-02 -0.13392E-02 183 0.125E-01 0.155E+00
DAV: 30 -0.551183077532E+02 0.42690E-03 -0.74065E-03 228 0.820E-02 0.128E+00
DAV: 31 -0.551194846666E+02 -0.11769E-02 -0.99715E-03 219 0.821E-02 0.107E+00
DAV: 32 -0.551195631198E+02 -0.78453E-04 -0.52156E-03 219 0.813E-02 0.947E-01
DAV: 33 -0.551187351876E+02 0.82793E-03 -0.68307E-03 219 0.668E-02 0.643E-01
DAV: 34 -0.551205881015E+02 -0.18529E-02 -0.10743E-02 228 0.731E-02 0.952E-01
DAV: 35 -0.551196964271E+02 0.89167E-03 -0.59973E-03 228 0.945E-02 0.774E-01
DAV: 36 -0.551190464248E+02 0.65000E-03 -0.50336E-03 192 0.672E-02 0.265E-01
DAV: 37 -0.551199057783E+02 -0.85935E-03 -0.13176E-03 210 0.455E-02 0.221E-01
DAV: 38 -0.551201235553E+02 -0.21778E-03 -0.12675E-03 201 0.274E-02 0.228E-01
DAV: 39 -0.551203526611E+02 -0.22911E-03 -0.12739E-03 174 0.178E-02 0.407E-01
DAV: 40 -0.551202134843E+02 0.13918E-03 -0.14246E-03 219 0.265E-02 0.179E-01
DAV: 41 -0.551205365812E+02 -0.32310E-03 -0.82971E-04 174 0.303E-02 0.122E-01
DAV: 42 -0.551206601479E+02 -0.12357E-03 -0.70355E-04 192 0.194E-02 0.988E-02
DAV: 43 -0.551207826179E+02 -0.12247E-03 -0.72346E-04 210 0.168E-02 0.935E-02
DAV: 44 -0.551208823842E+02 -0.99766E-04 -0.62690E-04 183 0.173E-02 0.142E-01
DAV: 45 -0.551209395062E+02 -0.57122E-04 -0.51572E-04 120 0.115E-02 0.792E-02
DAV: 46 -0.551210330776E+02 -0.93571E-04 -0.46429E-04 102 0.107E-02 0.866E-02
DAV: 47 -0.551210871786E+02 -0.54101E-04 -0.41771E-04 102 0.749E-03 0.248E-02
DAV: 48 -0.551211542234E+02 -0.67045E-04 -0.33009E-04 102 0.895E-03 0.315E-02
DAV: 49 -0.551212012402E+02 -0.47017E-04 -0.29926E-04 102 0.650E-03 0.489E-02
DAV: 50 -0.551212309354E+02 -0.29695E-04 -0.27143E-04 102 0.659E-03 0.381E-02
DAV: 51 -0.551212659341E+02 -0.34999E-04 -0.28265E-04 102 0.495E-03 0.267E-02
DAV: 52 -0.551212979207E+02 -0.31987E-04 -0.27767E-04 102 0.588E-03 0.165E-02
DAV: 53 -0.551213260464E+02 -0.28126E-04 -0.25269E-04 129 0.567E-03 0.184E-02
DAV: 54 -0.551213431670E+02 -0.17121E-04 -0.17369E-04 102 0.585E-03 0.184E-02
DAV: 55 -0.551213570152E+02 -0.13848E-04 -0.14732E-04 102 0.385E-03 0.191E-02
DAV: 56 -0.551213698648E+02 -0.12850E-04 -0.13300E-04 102 0.365E-03 0.207E-02
DAV: 57 -0.551213780288E+02 -0.81641E-05 -0.13687E-04 102 0.390E-03 0.292E-02
DAV: 58 -0.551213950201E+02 -0.16991E-04 -0.15445E-04 102 0.417E-03 0.247E-02
DAV: 59 -0.551214070369E+02 -0.12017E-04 -0.11415E-04 93 0.412E-03 0.269E-02
DAV: 60 -0.551214171253E+02 -0.10088E-04 -0.11096E-04 102 0.262E-03 0.306E-02
DAV: 61 -0.551214265670E+02 -0.94417E-05 -0.91660E-05 93 0.367E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
74 F= -.55121427E+02 E0= -.54647706E+02 d E =0.303274E-01
BRION: g(F)= 0.286E+00 g(S)= 0.000E+00 retain N= 15 mean eig=35.41
eig: 327.005 74.952 40.806 40.806 20.659 6.149 6.149 6.184 4.078 1.089
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.549794101395E+02 0.14201E+00 -0.32356E+01 132 0.200E+01 0.545E+00
DAV: 2 -0.721832038181E+02 -0.17204E+02 -0.36524E+01 210 0.643E+00 0.536E+01
DAV: 3 -0.624073463540E+02 0.97759E+01 -0.79601E+00 174 0.453E+00 0.253E+01
DAV: 4 -0.604979060346E+02 0.19094E+01 -0.14322E+01 189 0.376E+00 0.383E+01
DAV: 5 -0.581349519048E+02 0.23630E+01 -0.82174E+00 201 0.229E+00 0.255E+01
DAV: 6 -0.579862094779E+02 0.14874E+00 -0.82756E+00 228 0.194E+00 0.322E+01
DAV: 7 -0.559141136012E+02 0.20721E+01 -0.38207E+00 198 0.229E+00 0.184E+01
DAV: 8 -0.559547815387E+02 -0.40668E-01 -0.35749E+00 246 0.194E+00 0.173E+01
DAV: 9 -0.560343522785E+02 -0.79571E-01 -0.28082E+00 183 0.162E+00 0.245E+01
DAV: 10 -0.553215800493E+02 0.71277E+00 -0.25881E+00 210 0.986E-01 0.133E+01
DAV: 11 -0.552139027704E+02 0.10768E+00 -0.20694E+00 201 0.114E+00 0.102E+01
DAV: 12 -0.550827566117E+02 0.13115E+00 -0.10297E+00 228 0.622E-01 0.951E+00
DAV: 13 -0.549519901234E+02 0.13077E+00 -0.53271E-01 201 0.743E-01 0.688E+00
DAV: 14 -0.550916215217E+02 -0.13963E+00 -0.12310E+00 219 0.708E-01 0.102E+01
DAV: 15 -0.550372744621E+02 0.54347E-01 -0.19620E+00 228 0.795E-01 0.102E+01
DAV: 16 -0.548697099968E+02 0.16756E+00 -0.11019E+00 174 0.144E+00 0.528E+00
DAV: 17 -0.548936756648E+02 -0.23966E-01 -0.48361E-01 228 0.504E-01 0.459E+00
DAV: 18 -0.548833111497E+02 0.10365E-01 -0.28886E-01 165 0.598E-01 0.359E+00
DAV: 19 -0.548781822686E+02 0.51289E-02 -0.13506E-01 228 0.282E-01 0.284E+00
DAV: 20 -0.548802359676E+02 -0.20537E-02 -0.86868E-02 201 0.375E-01 0.252E+00
DAV: 21 -0.548857909404E+02 -0.55550E-02 -0.88747E-02 228 0.147E-01 0.221E+00
DAV: 22 -0.549095521008E+02 -0.23761E-01 -0.10603E-01 198 0.349E-01 0.305E+00
DAV: 23 -0.549198077709E+02 -0.10256E-01 -0.12794E-01 219 0.240E-01 0.288E+00
DAV: 24 -0.549289268527E+02 -0.91191E-02 -0.12142E-01 207 0.295E-01 0.262E+00
DAV: 25 -0.549227897807E+02 0.61371E-02 -0.11160E-01 228 0.243E-01 0.154E+00
DAV: 26 -0.549387728099E+02 -0.15983E-01 -0.10174E-01 198 0.267E-01 0.210E+00
DAV: 27 -0.549359574365E+02 0.28154E-02 -0.63588E-02 219 0.211E-01 0.196E+00
DAV: 28 -0.549340255853E+02 0.19319E-02 -0.42195E-02 216 0.186E-01 0.178E+00
DAV: 29 -0.549303647089E+02 0.36609E-02 -0.19627E-02 219 0.137E-01 0.138E+00
DAV: 30 -0.549309560633E+02 -0.59135E-03 -0.26052E-02 216 0.132E-01 0.136E+00
DAV: 31 -0.549281494027E+02 0.28067E-02 -0.14040E-02 237 0.112E-01 0.102E+00
DAV: 32 -0.549287301560E+02 -0.58075E-03 -0.47846E-03 216 0.103E-01 0.101E+00
DAV: 33 -0.549286633079E+02 0.66848E-04 -0.29269E-03 219 0.604E-02 0.954E-01
DAV: 34 -0.549290653596E+02 -0.40205E-03 -0.31305E-03 216 0.580E-02 0.939E-01
DAV: 35 -0.549294852365E+02 -0.41988E-03 -0.27590E-03 219 0.552E-02 0.943E-01
DAV: 36 -0.549299056014E+02 -0.42036E-03 -0.27273E-03 216 0.512E-02 0.923E-01
DAV: 37 -0.549317533236E+02 -0.18477E-02 -0.11881E-02 228 0.748E-02 0.713E-01
DAV: 38 -0.549356889373E+02 -0.39356E-02 -0.16966E-02 228 0.129E-01 0.940E-01
DAV: 39 -0.549351795827E+02 0.50935E-03 -0.12810E-02 216 0.138E-01 0.103E+00
DAV: 40 -0.549322368303E+02 0.29428E-02 -0.41213E-03 210 0.902E-02 0.996E-01
DAV: 41 -0.549290221064E+02 0.32147E-02 -0.51962E-03 207 0.605E-02 0.674E-01
DAV: 42 -0.549292492886E+02 -0.22718E-03 -0.24819E-03 228 0.607E-02 0.509E-01
DAV: 43 -0.549295491030E+02 -0.29981E-03 -0.43155E-03 219 0.634E-02 0.236E-01
DAV: 44 -0.549304387938E+02 -0.88969E-03 -0.31753E-03 210 0.720E-02 0.231E-01
DAV: 45 -0.549305982258E+02 -0.15943E-03 -0.14052E-03 219 0.466E-02 0.113E-01
DAV: 46 -0.549306660449E+02 -0.67819E-04 -0.53353E-04 183 0.351E-02 0.853E-02
DAV: 47 -0.549306901671E+02 -0.24122E-04 -0.17130E-04 174 0.177E-02 0.879E-02
DAV: 48 -0.549306975302E+02 -0.73631E-05 -0.13395E-04 183 0.999E-03 0.996E-02
DAV: 49 -0.549306903803E+02 0.71499E-05 -0.64445E-05 165 0.102E-02
75 F= -.54930690E+02 E0= -.54454071E+02 d E =0.190736E+00
BRION: g(F)= 0.559E+00 g(S)= 0.000E+00 retain N= 15 mean eig=29.63
eig: 215.728 88.229 45.348 45.348 22.494 5.661 5.661 6.000 6.000 1.099
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.550978587451E+02 -0.16716E+00 -0.13228E+01 141 0.125E+01 0.427E+00
DAV: 2 -0.678050104804E+02 -0.12707E+02 -0.42393E+01 225 0.556E+00 0.329E+01
DAV: 3 -0.607190742913E+02 0.70859E+01 -0.17089E+01 162 0.352E+00 0.374E+01
DAV: 4 -0.575463790230E+02 0.31727E+01 -0.86848E+00 192 0.232E+00 0.243E+01
DAV: 5 -0.559790215203E+02 0.15674E+01 -0.55929E+00 201 0.153E+00 0.234E+01
DAV: 6 -0.553393393778E+02 0.63968E+00 -0.25333E+00 207 0.130E+00 0.165E+01
DAV: 7 -0.551538054213E+02 0.18553E+00 -0.10365E+00 228 0.694E-01 0.117E+01
DAV: 8 -0.550978438600E+02 0.55962E-01 -0.84270E-01 210 0.835E-01 0.121E+01
DAV: 9 -0.549367411581E+02 0.16110E+00 -0.77829E-01 225 0.642E-01 0.881E+00
DAV: 10 -0.549501361467E+02 -0.13395E-01 -0.22371E-01 219 0.550E-01 0.727E+00
DAV: 11 -0.549559254464E+02 -0.57893E-02 -0.21068E-01 228 0.400E-01 0.735E+00
DAV: 12 -0.549470622684E+02 0.88632E-02 -0.16088E-01 228 0.370E-01 0.678E+00
DAV: 13 -0.549637656220E+02 -0.16703E-01 -0.17348E-01 228 0.344E-01 0.575E+00
DAV: 14 -0.549887680686E+02 -0.25002E-01 -0.32833E-01 219 0.412E-01 0.571E+00
DAV: 15 -0.549879408545E+02 0.82721E-03 -0.45020E-01 210 0.492E-01 0.412E+00
DAV: 16 -0.550076251334E+02 -0.19684E-01 -0.28292E-01 183 0.555E-01 0.450E+00
DAV: 17 -0.550216894744E+02 -0.14064E-01 -0.25337E-01 228 0.300E-01 0.307E+00
DAV: 18 -0.550919114544E+02 -0.70222E-01 -0.70289E-01 216 0.651E-01 0.506E+00
DAV: 19 -0.551703820876E+02 -0.78471E-01 -0.73382E-01 219 0.506E-01 0.932E+00
DAV: 20 -0.550365063812E+02 0.13388E+00 -0.30554E-01 195 0.561E-01 0.476E+00
DAV: 21 -0.550525464446E+02 -0.16040E-01 -0.12522E-01 210 0.305E-01 0.411E+00
DAV: 22 -0.550450572023E+02 0.74892E-02 -0.84488E-02 210 0.253E-01 0.324E+00
DAV: 23 -0.550415245455E+02 0.35327E-02 -0.31600E-02 219 0.161E-01 0.224E+00
DAV: 24 -0.550424765704E+02 -0.95202E-03 -0.25455E-02 219 0.156E-01 0.148E+00
DAV: 25 -0.550468090551E+02 -0.43325E-02 -0.43048E-02 246 0.133E-01 0.141E+00
DAV: 26 -0.550456058555E+02 0.12032E-02 -0.20875E-02 201 0.152E-01 0.113E+00
DAV: 27 -0.550478400076E+02 -0.22342E-02 -0.20139E-02 225 0.982E-02 0.114E+00
DAV: 28 -0.550486925039E+02 -0.85250E-03 -0.16513E-02 192 0.112E-01 0.107E+00
DAV: 29 -0.550502766671E+02 -0.15842E-02 -0.65193E-03 219 0.981E-02 0.105E+00
DAV: 30 -0.550516095777E+02 -0.13329E-02 -0.58802E-03 219 0.665E-02 0.127E+00
DAV: 31 -0.550531713531E+02 -0.15618E-02 -0.60548E-03 228 0.662E-02 0.154E+00
DAV: 32 -0.550546614630E+02 -0.14901E-02 -0.45597E-03 219 0.606E-02 0.174E+00
DAV: 33 -0.550541454242E+02 0.51604E-03 -0.22821E-03 210 0.475E-02 0.178E+00
DAV: 34 -0.550536088567E+02 0.53657E-03 -0.25771E-03 201 0.338E-02 0.174E+00
DAV: 35 -0.550531513970E+02 0.45746E-03 -0.21306E-03 183 0.356E-02 0.173E+00
DAV: 36 -0.550527870520E+02 0.36434E-03 -0.20067E-03 228 0.281E-02 0.174E+00
DAV: 37 -0.550519185755E+02 0.86848E-03 -0.34272E-03 228 0.475E-02 0.179E+00
DAV: 38 -0.550480187314E+02 0.38998E-02 -0.56058E-03 201 0.526E-02 0.106E+00
DAV: 39 -0.550493236364E+02 -0.13049E-02 -0.26340E-03 183 0.517E-02 0.703E-01
DAV: 40 -0.550503257617E+02 -0.10021E-02 -0.16411E-03 192 0.393E-02 0.435E-01
DAV: 41 -0.550512281090E+02 -0.90235E-03 -0.87894E-04 165 0.384E-02 0.336E-01
DAV: 42 -0.550517555469E+02 -0.52744E-03 -0.83528E-04 174 0.236E-02 0.270E-01
DAV: 43 -0.550519923604E+02 -0.23681E-03 -0.71057E-04 174 0.290E-02 0.964E-02
DAV: 44 -0.550522242422E+02 -0.23188E-03 -0.31360E-04 192 0.189E-02 0.734E-02
DAV: 45 -0.550522910271E+02 -0.66785E-04 -0.22145E-04 147 0.142E-02 0.634E-02
DAV: 46 -0.550523158027E+02 -0.24776E-04 -0.17863E-04 129 0.623E-03 0.680E-02
DAV: 47 -0.550523233517E+02 -0.75490E-05 -0.16199E-04 120 0.491E-03 0.406E-02
DAV: 48 -0.550523402000E+02 -0.16848E-04 -0.13060E-04 102 0.480E-03 0.352E-02
DAV: 49 -0.550523537471E+02 -0.13547E-04 -0.11478E-04 102 0.482E-03 0.306E-02
DAV: 50 -0.550523728246E+02 -0.19078E-04 -0.10209E-04 102 0.526E-03 0.183E-02
DAV: 51 -0.550523856885E+02 -0.12864E-04 -0.86294E-05 102 0.465E-03 0.120E-02
DAV: 52 -0.550523940484E+02 -0.83600E-05 -0.78078E-05 102 0.347E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
76 F= -.55052394E+02 E0= -.54576735E+02 d E =-.121704E+00
BRION: g(F)= 0.279E+00 g(S)= 0.000E+00 retain N= 15 mean eig=36.85
eig: 237.590174.037 69.804 20.826 20.826 6.339 6.339 7.161 5.413 1.277
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.548834683821E+02 0.16892E+00 -0.66661E+01 132 0.281E+01 0.247E+00
DAV: 2 -0.609470868464E+02 -0.60636E+01 -0.14460E+01 225 0.401E+00 0.446E+01
DAV: 3 -0.569479213296E+02 0.39992E+01 -0.83729E+00 180 0.244E+00 0.233E+01
DAV: 4 -0.552042808874E+02 0.17436E+01 -0.41102E+00 219 0.162E+00 0.213E+01
DAV: 5 -0.550010015845E+02 0.20328E+00 -0.33905E+00 207 0.166E+00 0.104E+01
DAV: 6 -0.555818254610E+02 -0.58082E+00 -0.20177E+00 234 0.105E+00 0.272E+01
DAV: 7 -0.553646871549E+02 0.21714E+00 -0.16234E+00 201 0.118E+00 0.194E+01
DAV: 8 -0.550294484140E+02 0.33524E+00 -0.25885E+00 225 0.926E-01 0.763E+00
DAV: 9 -0.551553852086E+02 -0.12594E+00 -0.87142E-01 207 0.752E-01 0.154E+01
DAV: 10 -0.550940524030E+02 0.61333E-01 -0.11073E+00 210 0.645E-01 0.106E+01
DAV: 11 -0.549962017134E+02 0.97851E-01 -0.11076E+00 225 0.600E-01 0.525E+00
DAV: 12 -0.550043260509E+02 -0.81243E-02 -0.37891E-01 228 0.484E-01 0.427E+00
DAV: 13 -0.550261710251E+02 -0.21845E-01 -0.26571E-01 210 0.418E-01 0.442E+00
DAV: 14 -0.549988383160E+02 0.27333E-01 -0.27641E-01 207 0.332E-01 0.344E+00
DAV: 15 -0.549946103816E+02 0.42279E-02 -0.14041E-01 237 0.275E-01 0.267E+00
DAV: 16 -0.549937604313E+02 0.84995E-03 -0.79270E-02 228 0.294E-01 0.192E+00
DAV: 17 -0.549929978532E+02 0.76258E-03 -0.48962E-02 207 0.228E-01 0.172E+00
DAV: 18 -0.549899260469E+02 0.30718E-02 -0.38762E-02 207 0.145E-01 0.130E+00
DAV: 19 -0.549936924809E+02 -0.37664E-02 -0.41998E-02 228 0.120E-01 0.146E+00
DAV: 20 -0.549927819715E+02 0.91051E-03 -0.42043E-02 228 0.145E-01 0.129E+00
DAV: 21 -0.549925001632E+02 0.28181E-03 -0.33463E-02 219 0.146E-01 0.127E+00
DAV: 22 -0.549895037616E+02 0.29964E-02 -0.20642E-02 192 0.121E-01 0.102E+00
DAV: 23 -0.549897508923E+02 -0.24713E-03 -0.83936E-03 219 0.859E-02 0.631E-01
DAV: 24 -0.549901936347E+02 -0.44274E-03 -0.57755E-03 228 0.702E-02 0.616E-01
DAV: 25 -0.549902476184E+02 -0.53984E-04 -0.74438E-03 198 0.719E-02 0.583E-01
DAV: 26 -0.549904169110E+02 -0.16929E-03 -0.51334E-03 210 0.627E-02 0.571E-01
DAV: 27 -0.549897718980E+02 0.64501E-03 -0.24856E-03 213 0.606E-02 0.327E-01
DAV: 28 -0.549899378867E+02 -0.16599E-03 -0.12578E-03 192 0.413E-02 0.247E-01
DAV: 29 -0.549900534167E+02 -0.11553E-03 -0.10234E-03 210 0.332E-02 0.279E-01
DAV: 30 -0.549900516673E+02 0.17494E-05 -0.57058E-04 210 0.301E-02 0.227E-01
DAV: 31 -0.549899950641E+02 0.56603E-04 -0.40512E-04 210 0.221E-02 0.125E-01
DAV: 32 -0.549900596449E+02 -0.64581E-04 -0.13740E-04 165 0.182E-02 0.124E-01
DAV: 33 -0.549900564586E+02 0.31862E-05 -0.16039E-04 120 0.132E-02 0.102E-01
DAV: 34 -0.549900441472E+02 0.12311E-04 -0.60854E-05 75 0.110E-02 0.506E-02
DAV: 35 -0.549900740124E+02 -0.29865E-04 -0.47744E-05 75 0.770E-03 0.808E-02
DAV: 36 -0.549900573305E+02 0.16682E-04 -0.45282E-05 75 0.604E-03 0.332E-02
DAV: 37 -0.549900787581E+02 -0.21428E-04 -0.43505E-06 75 0.514E-03 0.221E-02
DAV: 38 -0.549900828208E+02 -0.40626E-05 -0.81210E-06 75 0.371E-03
77 F= -.54990083E+02 E0= -.54513278E+02 d E =0.623112E-01
BRION: g(F)= 0.274E+00 g(S)= 0.000E+00 retain N= 15 mean eig=29.65
eig: 187.195 75.281 75.281 57.867 18.235 8.419 4.915 4.915 4.979 4.979
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.551035330420E+02 -0.11345E+00 -0.89815E+01 132 0.320E+01 0.599E+00
DAV: 2 -0.699287534921E+02 -0.14825E+02 -0.59277E+01 228 0.838E+00 0.304E+01
DAV: 3 -0.622292416551E+02 0.76995E+01 -0.11775E+01 198 0.484E+00 0.461E+01
DAV: 4 -0.594048933830E+02 0.28243E+01 -0.11937E+01 189 0.271E+00 0.342E+01
DAV: 5 -0.576759236026E+02 0.17290E+01 -0.61989E+00 192 0.201E+00 0.219E+01
DAV: 6 -0.559078822206E+02 0.17680E+01 -0.21806E+00 210 0.135E+00 0.183E+01
DAV: 7 -0.556521569813E+02 0.25573E+00 -0.11056E+00 210 0.900E-01 0.166E+01
DAV: 8 -0.553954098795E+02 0.25675E+00 -0.19419E+00 228 0.634E-01 0.130E+01
DAV: 9 -0.553434877802E+02 0.51922E-01 -0.27335E+00 153 0.159E+00 0.137E+01
DAV: 10 -0.550782277471E+02 0.26526E+00 -0.12704E+00 228 0.934E-01 0.620E+00
DAV: 11 -0.551992122785E+02 -0.12098E+00 -0.59805E-01 186 0.832E-01 0.116E+01
DAV: 12 -0.551713366042E+02 0.27876E-01 -0.88208E-01 228 0.551E-01 0.677E+00
DAV: 13 -0.551991899484E+02 -0.27853E-01 -0.76418E-01 201 0.834E-01 0.496E+00
DAV: 14 -0.552223636621E+02 -0.23174E-01 -0.60006E-01 216 0.553E-01 0.485E+00
DAV: 15 -0.553061313165E+02 -0.83768E-01 -0.80116E-01 228 0.599E-01 0.746E+00
DAV: 16 -0.552105270652E+02 0.95604E-01 -0.91251E-01 210 0.696E-01 0.484E+00
DAV: 17 -0.552081794115E+02 0.23477E-02 -0.76485E-01 228 0.489E-01 0.407E+00
DAV: 18 -0.552175532919E+02 -0.93739E-02 -0.23075E-01 189 0.452E-01 0.368E+00
DAV: 19 -0.551953699206E+02 0.22183E-01 -0.24059E-01 219 0.300E-01 0.276E+00
DAV: 20 -0.551868154766E+02 0.85544E-02 -0.79855E-02 216 0.196E-01 0.162E+00
DAV: 21 -0.551947021955E+02 -0.78867E-02 -0.52658E-02 228 0.161E-01 0.197E+00
DAV: 22 -0.551980336027E+02 -0.33314E-02 -0.62156E-02 225 0.181E-01 0.249E+00
DAV: 23 -0.551861010130E+02 0.11933E-01 -0.44229E-02 219 0.182E-01 0.148E+00
DAV: 24 -0.551959622463E+02 -0.98612E-02 -0.49150E-02 225 0.154E-01 0.182E+00
DAV: 25 -0.551952485664E+02 0.71368E-03 -0.51794E-02 219 0.153E-01 0.169E+00
DAV: 26 -0.551934879905E+02 0.17606E-02 -0.43195E-02 198 0.164E-01 0.119E+00
DAV: 27 -0.551934398708E+02 0.48120E-04 -0.21982E-02 228 0.127E-01 0.915E-01
DAV: 28 -0.551934733455E+02 -0.33475E-04 -0.11119E-02 198 0.113E-01 0.628E-01
DAV: 29 -0.551937314382E+02 -0.25809E-03 -0.89199E-03 228 0.695E-02 0.445E-01
DAV: 30 -0.551942833635E+02 -0.55193E-03 -0.51323E-03 207 0.680E-02 0.553E-01
DAV: 31 -0.551944692840E+02 -0.18592E-03 -0.34593E-03 210 0.430E-02 0.499E-01
DAV: 32 -0.551942944998E+02 0.17478E-03 -0.21309E-03 183 0.460E-02 0.374E-01
DAV: 33 -0.551947982376E+02 -0.50374E-03 -0.25686E-03 228 0.350E-02 0.428E-01
DAV: 34 -0.551954924178E+02 -0.69418E-03 -0.58002E-03 216 0.584E-02 0.968E-01
DAV: 35 -0.551942264119E+02 0.12660E-02 -0.26936E-03 219 0.595E-02 0.392E-01
DAV: 36 -0.551946093358E+02 -0.38292E-03 -0.13462E-03 198 0.423E-02 0.184E-01
DAV: 37 -0.551948355575E+02 -0.22622E-03 -0.54452E-04 183 0.319E-02 0.192E-01
DAV: 38 -0.551949301087E+02 -0.94551E-04 -0.53038E-04 129 0.175E-02 0.229E-01
DAV: 39 -0.551948943189E+02 0.35790E-04 -0.40556E-04 111 0.147E-02 0.213E-01
DAV: 40 -0.551948677545E+02 0.26564E-04 -0.18263E-04 102 0.133E-02 0.103E-01
DAV: 41 -0.551949512269E+02 -0.83472E-04 -0.23969E-04 138 0.142E-02 0.170E-01
DAV: 42 -0.551949246233E+02 0.26604E-04 -0.15130E-04 129 0.155E-02 0.694E-02
DAV: 43 -0.551949554720E+02 -0.30849E-04 -0.39586E-05 120 0.105E-02 0.595E-02
DAV: 44 -0.551949668292E+02 -0.11357E-04 -0.22091E-05 93 0.619E-03 0.521E-02
DAV: 45 -0.551949827412E+02 -0.15912E-04 -0.46882E-05 129 0.464E-03 0.750E-02
DAV: 46 -0.551949777095E+02 0.50317E-05 -0.12080E-05 93 0.610E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
78 F= -.55194978E+02 E0= -.54720832E+02 d E =-.204895E+00
BRION: g(F)= 0.105E+00 g(S)= 0.000E+00 retain N= 15 mean eig=85.41
eig: 968.200126.415 61.670 42.593 42.593 13.388 6.253 6.253 4.208 3.620
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.552611137161E+02 -0.66131E-01 -0.30796E+01 132 0.194E+01 0.472E+00
DAV: 2 -0.712491252463E+02 -0.15988E+02 -0.30498E+01 210 0.571E+00 0.504E+01
DAV: 3 -0.612834931612E+02 0.99656E+01 -0.55551E+00 186 0.335E+00 0.276E+01
DAV: 4 -0.593095919035E+02 0.19739E+01 -0.84920E+00 210 0.317E+00 0.303E+01
DAV: 5 -0.582360044902E+02 0.10736E+01 -0.51914E+00 180 0.212E+00 0.215E+01
DAV: 6 -0.560214952952E+02 0.22145E+01 -0.41320E+00 186 0.172E+00 0.118E+01
DAV: 7 -0.562922195330E+02 -0.27072E+00 -0.38540E+00 180 0.208E+00 0.196E+01
DAV: 8 -0.559256076822E+02 0.36661E+00 -0.33635E+00 228 0.112E+00 0.219E+01
DAV: 9 -0.553134950257E+02 0.61211E+00 -0.14243E+00 162 0.910E-01 0.802E+00
DAV: 10 -0.553597494158E+02 -0.46254E-01 -0.94440E-01 228 0.640E-01 0.986E+00
DAV: 11 -0.553100476006E+02 0.49702E-01 -0.10596E+00 228 0.610E-01 0.894E+00
DAV: 12 -0.554223445708E+02 -0.11230E+00 -0.12897E+00 225 0.677E-01 0.132E+01
DAV: 13 -0.552648567183E+02 0.15749E+00 -0.11320E+00 228 0.731E-01 0.604E+00
DAV: 14 -0.552954488466E+02 -0.30592E-01 -0.37774E-01 216 0.639E-01 0.591E+00
DAV: 15 -0.552444360418E+02 0.51013E-01 -0.52540E-01 210 0.499E-01 0.451E+00
DAV: 16 -0.552317564485E+02 0.12680E-01 -0.27193E-01 228 0.361E-01 0.252E+00
DAV: 17 -0.552735723075E+02 -0.41816E-01 -0.28059E-01 201 0.422E-01 0.379E+00
DAV: 18 -0.552515615000E+02 0.22011E-01 -0.23829E-01 228 0.299E-01 0.369E+00
DAV: 19 -0.552334130374E+02 0.18148E-01 -0.10436E-01 201 0.287E-01 0.261E+00
DAV: 20 -0.552336959650E+02 -0.28293E-03 -0.95674E-02 219 0.226E-01 0.211E+00
DAV: 21 -0.552347414253E+02 -0.10455E-02 -0.69792E-02 219 0.192E-01 0.205E+00
DAV: 22 -0.552385690561E+02 -0.38276E-02 -0.27912E-02 192 0.160E-01 0.228E+00
DAV: 23 -0.552356242907E+02 0.29448E-02 -0.31406E-02 219 0.123E-01 0.209E+00
DAV: 24 -0.552333880777E+02 0.22362E-02 -0.23911E-02 219 0.114E-01 0.209E+00
DAV: 25 -0.552293523490E+02 0.40357E-02 -0.17971E-02 210 0.110E-01 0.125E+00
DAV: 26 -0.552310270086E+02 -0.16747E-02 -0.10200E-02 228 0.876E-02 0.920E-01
DAV: 27 -0.552312802389E+02 -0.25323E-03 -0.13330E-02 210 0.103E-01 0.868E-01
DAV: 28 -0.552314301903E+02 -0.14995E-03 -0.53012E-03 228 0.782E-02 0.905E-01
DAV: 29 -0.552310149802E+02 0.41521E-03 -0.68578E-03 219 0.657E-02 0.741E-01
DAV: 30 -0.552303852089E+02 0.62977E-03 -0.26503E-03 210 0.576E-02 0.374E-01
DAV: 31 -0.552310025518E+02 -0.61734E-03 -0.12317E-03 183 0.392E-02 0.384E-01
DAV: 32 -0.552309558979E+02 0.46654E-04 -0.75070E-04 183 0.314E-02 0.215E-01
DAV: 33 -0.552311481658E+02 -0.19227E-03 -0.62370E-04 210 0.225E-02 0.278E-01
DAV: 34 -0.552312310866E+02 -0.82921E-04 -0.30663E-04 201 0.201E-02 0.304E-01
DAV: 35 -0.552311189816E+02 0.11210E-03 -0.92329E-05 183 0.174E-02 0.172E-01
DAV: 36 -0.552311246351E+02 -0.56535E-05 0.95004E-05 165 0.146E-02
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
79 F= -.55231125E+02 E0= -.54760648E+02 d E =-.361469E-01
BRION: g(F)= 0.209E+00 g(S)= 0.000E+00 retain N= 15 mean eig=77.25
eig: 613.243333.740 72.326 48.882 27.585 27.585 13.482 5.485 5.485 5.570
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.549054998647E+02 0.32562E+00 -0.20743E+02 132 0.508E+01 0.101E+01
DAV: 2 -0.933409426026E+02 -0.38435E+02 -0.11554E+02 219 0.117E+01 0.577E+01
DAV: 3 -0.678576158656E+02 0.25483E+02 -0.24828E+01 180 0.829E+00 0.395E+01
DAV: 4 -0.667644824217E+02 0.10931E+01 -0.90941E+01 216 0.694E+00 0.270E+01
DAV: 5 -0.645772437308E+02 0.21872E+01 -0.22160E+01 192 0.720E+00 0.462E+01
DAV: 6 -0.589696650906E+02 0.56076E+01 -0.12799E+01 195 0.290E+00 0.221E+01
DAV: 7 -0.584484620735E+02 0.52120E+00 -0.70609E+00 171 0.181E+00 0.263E+01
DAV: 8 -0.576115337058E+02 0.83693E+00 -0.29175E+00 210 0.131E+00 0.182E+01
DAV: 9 -0.569358142007E+02 0.67572E+00 -0.31276E+00 228 0.134E+00 0.159E+01
DAV: 10 -0.565993869741E+02 0.33643E+00 -0.14451E+00 210 0.121E+00 0.139E+01
DAV: 11 -0.568523739439E+02 -0.25299E+00 -0.27147E+00 201 0.123E+00 0.255E+01
DAV: 12 -0.557008550015E+02 0.11515E+01 -0.23073E+00 192 0.107E+00 0.151E+01
DAV: 13 -0.554415192097E+02 0.25934E+00 -0.10885E+00 201 0.966E-01 0.842E+00
DAV: 14 -0.553339625542E+02 0.10756E+00 -0.63725E-01 225 0.507E-01 0.917E+00
DAV: 15 -0.551401720724E+02 0.19379E+00 -0.48904E-01 219 0.632E-01 0.951E+00
DAV: 16 -0.550911860758E+02 0.48986E-01 -0.85148E-01 216 0.560E-01 0.965E+00
DAV: 17 -0.549799705096E+02 0.11122E+00 -0.12679E+00 192 0.665E-01 0.912E+00
DAV: 18 -0.550527308701E+02 -0.72760E-01 -0.13394E+00 228 0.665E-01 0.104E+01
DAV: 19 -0.549435085199E+02 0.10922E+00 -0.96125E-01 216 0.825E-01 0.757E+00
DAV: 20 -0.549735407297E+02 -0.30032E-01 -0.53712E-01 201 0.513E-01 0.671E+00
DAV: 21 -0.549473873426E+02 0.26153E-01 -0.37669E-01 225 0.433E-01 0.524E+00
DAV: 22 -0.549183780503E+02 0.29009E-01 -0.30318E-01 219 0.405E-01 0.530E+00
DAV: 23 -0.549190487752E+02 -0.67072E-03 -0.20680E-01 228 0.368E-01 0.482E+00
DAV: 24 -0.549071857066E+02 0.11863E-01 -0.24995E-01 201 0.471E-01 0.443E+00
DAV: 25 -0.549229618148E+02 -0.15776E-01 -0.32320E-01 228 0.382E-01 0.480E+00
DAV: 26 -0.549209984148E+02 0.19634E-02 -0.29651E-01 189 0.569E-01 0.377E+00
DAV: 27 -0.549139004813E+02 0.70979E-02 -0.65538E-02 228 0.293E-01 0.312E+00
DAV: 28 -0.549117647684E+02 0.21357E-02 -0.26547E-02 189 0.213E-01 0.285E+00
DAV: 29 -0.549125185459E+02 -0.75378E-03 -0.29207E-02 228 0.873E-02 0.266E+00
DAV: 30 -0.549094961107E+02 0.30224E-02 -0.26307E-02 186 0.150E-01 0.228E+00
DAV: 31 -0.549076673059E+02 0.18288E-02 -0.21331E-02 225 0.951E-02 0.203E+00
DAV: 32 -0.549043583476E+02 0.33090E-02 -0.23960E-02 198 0.137E-01 0.156E+00
DAV: 33 -0.549070118910E+02 -0.26535E-02 -0.37235E-02 228 0.147E-01 0.167E+00
DAV: 34 -0.549130859457E+02 -0.60741E-02 -0.28612E-02 216 0.171E-01 0.217E+00
DAV: 35 -0.549075573072E+02 0.55286E-02 -0.19863E-02 210 0.153E-01 0.156E+00
DAV: 36 -0.549106050319E+02 -0.30477E-02 -0.95223E-03 219 0.131E-01 0.151E+00
DAV: 37 -0.549106380220E+02 -0.32990E-04 -0.74945E-03 201 0.851E-02 0.172E+00
DAV: 38 -0.549082724378E+02 0.23656E-02 -0.45785E-03 228 0.704E-02 0.141E+00
DAV: 39 -0.549073507817E+02 0.92166E-03 -0.27673E-03 189 0.608E-02 0.984E-01
DAV: 40 -0.549066854597E+02 0.66532E-03 -0.63800E-03 219 0.534E-02 0.590E-01
DAV: 41 -0.549082338809E+02 -0.15484E-02 -0.18427E-03 201 0.529E-02 0.813E-01
DAV: 42 -0.549075139733E+02 0.71991E-03 -0.56833E-03 219 0.498E-02 0.372E-01
DAV: 43 -0.549082061810E+02 -0.69221E-03 -0.10122E-03 156 0.509E-02 0.247E-01
DAV: 44 -0.549083868512E+02 -0.18067E-03 -0.45972E-04 165 0.255E-02 0.119E-01
DAV: 45 -0.549084818216E+02 -0.94970E-04 -0.16217E-04 138 0.159E-02 0.739E-02
DAV: 46 -0.549085911772E+02 -0.10936E-03 -0.33326E-04 156 0.125E-02 0.912E-02
DAV: 47 -0.549086822084E+02 -0.91031E-04 -0.12526E-04 171 0.126E-02 0.762E-02
DAV: 48 -0.549087399695E+02 -0.57761E-04 -0.92212E-05 165 0.935E-03 0.783E-02
DAV: 49 -0.549087553583E+02 -0.15389E-04 -0.67826E-05 117 0.658E-03 0.693E-02
DAV: 50 -0.549087896051E+02 -0.34247E-04 -0.72224E-05 102 0.536E-03 0.459E-02
DAV: 51 -0.549088494776E+02 -0.59873E-04 -0.90084E-05 126 0.667E-03 0.217E-02
DAV: 52 -0.549088585631E+02 -0.90855E-05 -0.52384E-05 102 0.617E-03
80 F= -.54908859E+02 E0= -.54432855E+02 d E =0.322266E+00
BRION: g(F)= 0.110E+01 g(S)= 0.000E+00 retain N= 15 mean eig=89.06
eig: 753.494336.046 64.610 64.610 39.329 31.122 17.275 12.931 5.510 5.510
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.548069577975E+02 0.10189E+00 -0.41331E+01 132 0.231E+01 0.253E+00
DAV: 2 -0.594188429867E+02 -0.46119E+01 -0.81090E+00 210 0.381E+00 0.363E+01
DAV: 3 -0.569393905778E+02 0.24795E+01 -0.90530E+00 207 0.231E+00 0.246E+01
DAV: 4 -0.560286497810E+02 0.91074E+00 -0.92581E+00 210 0.187E+00 0.315E+01
DAV: 5 -0.552732153842E+02 0.75543E+00 -0.49994E+00 219 0.135E+00 0.222E+01
DAV: 6 -0.549638555247E+02 0.30936E+00 -0.13997E+00 225 0.103E+00 0.147E+01
DAV: 7 -0.551712293424E+02 -0.20737E+00 -0.17130E+00 219 0.905E-01 0.198E+01
DAV: 8 -0.548794297107E+02 0.29180E+00 -0.18148E+00 228 0.894E-01 0.846E+00
DAV: 9 -0.552046714837E+02 -0.32524E+00 -0.14321E+00 210 0.871E-01 0.211E+01
DAV: 10 -0.549043664281E+02 0.30031E+00 -0.55928E-01 219 0.587E-01 0.827E+00
DAV: 11 -0.548097020272E+02 0.94664E-01 -0.54289E-01 216 0.530E-01 0.397E+00
DAV: 12 -0.548399920000E+02 -0.30290E-01 -0.43572E-01 192 0.368E-01 0.470E+00
DAV: 13 -0.548546915445E+02 -0.14700E-01 -0.58941E-01 228 0.356E-01 0.457E+00
DAV: 14 -0.548096709834E+02 0.45021E-01 -0.24734E-01 216 0.381E-01 0.217E+00
DAV: 15 -0.548107306526E+02 -0.10597E-02 -0.11469E-01 201 0.318E-01 0.177E+00
DAV: 16 -0.548187405672E+02 -0.80099E-02 -0.12164E-01 228 0.226E-01 0.176E+00
DAV: 17 -0.548145324023E+02 0.42082E-02 -0.59602E-02 207 0.279E-01 0.162E+00
DAV: 18 -0.548142575356E+02 0.27487E-03 -0.56141E-02 228 0.169E-01 0.119E+00
DAV: 19 -0.548183655642E+02 -0.41080E-02 -0.48830E-02 210 0.189E-01 0.162E+00
DAV: 20 -0.548133305012E+02 0.50351E-02 -0.42618E-02 228 0.147E-01 0.113E+00
DAV: 21 -0.548131608082E+02 0.16969E-03 -0.22013E-02 228 0.118E-01 0.849E-01
DAV: 22 -0.548123826898E+02 0.77812E-03 -0.12265E-02 219 0.953E-02 0.551E-01
DAV: 23 -0.548127595364E+02 -0.37685E-03 -0.41976E-03 201 0.715E-02 0.439E-01
DAV: 24 -0.548127472867E+02 0.12250E-04 -0.27998E-03 183 0.488E-02 0.306E-01
DAV: 25 -0.548129888391E+02 -0.24155E-03 -0.22901E-03 210 0.400E-02 0.319E-01
DAV: 26 -0.548130094312E+02 -0.20592E-04 -0.22596E-03 228 0.369E-02 0.308E-01
DAV: 27 -0.548128864167E+02 0.12301E-03 -0.10759E-03 192 0.388E-02 0.196E-01
DAV: 28 -0.548130260315E+02 -0.13961E-03 -0.79986E-04 192 0.261E-02 0.235E-01
DAV: 29 -0.548129756901E+02 0.50341E-04 -0.64921E-04 207 0.255E-02 0.128E-01
DAV: 30 -0.548130597054E+02 -0.84015E-04 -0.33936E-04 210 0.194E-02 0.129E-01
DAV: 31 -0.548130580870E+02 0.16184E-05 -0.32825E-04 219 0.195E-02 0.910E-02
DAV: 32 -0.548130857619E+02 -0.27675E-04 -0.17958E-04 180 0.145E-02 0.808E-02
DAV: 33 -0.548131160089E+02 -0.30247E-04 -0.14395E-04 138 0.105E-02 0.546E-02
DAV: 34 -0.548131689337E+02 -0.52925E-04 -0.86030E-05 114 0.107E-02 0.507E-02
DAV: 35 -0.548131779770E+02 -0.90433E-05 -0.50456E-05 111 0.640E-03
81 F= -.54813178E+02 E0= -.54335908E+02 d E =0.956806E-01
BRION: g(F)= 0.918E+00 g(S)= 0.000E+00 retain N= 15 mean eig=94.68
eig: 646.240325.813273.018 60.727 31.645 31.645 19.828 12.331 7.536 4.947
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.547923132199E+02 0.20856E-01 -0.48635E+01 132 0.237E+01 0.212E+00
DAV: 2 -0.576528538967E+02 -0.28605E+01 -0.74145E+00 192 0.385E+00 0.256E+01
DAV: 3 -0.562276656387E+02 0.14252E+01 -0.31639E+00 207 0.183E+00 0.218E+01
DAV: 4 -0.556831833481E+02 0.54448E+00 -0.37691E+00 192 0.130E+00 0.210E+01
DAV: 5 -0.551099943136E+02 0.57319E+00 -0.20188E+00 201 0.101E+00 0.176E+01
DAV: 6 -0.549026777869E+02 0.20732E+00 -0.15648E+00 201 0.712E-01 0.115E+01
DAV: 7 -0.548379217923E+02 0.64756E-01 -0.71634E-01 210 0.513E-01 0.599E+00
DAV: 8 -0.548931214029E+02 -0.55200E-01 -0.48335E-01 174 0.535E-01 0.554E+00
DAV: 9 -0.548300099798E+02 0.63111E-01 -0.33182E-01 210 0.331E-01 0.248E+00
DAV: 10 -0.548919965897E+02 -0.61987E-01 -0.32631E-01 219 0.345E-01 0.594E+00
DAV: 11 -0.549876964844E+02 -0.95700E-01 -0.78913E-01 228 0.461E-01 0.966E+00
DAV: 12 -0.549395102828E+02 0.48186E-01 -0.66685E-01 216 0.640E-01 0.562E+00
DAV: 13 -0.548848974764E+02 0.54613E-01 -0.53917E-01 219 0.492E-01 0.456E+00
DAV: 14 -0.548872897806E+02 -0.23923E-02 -0.28921E-01 228 0.380E-01 0.357E+00
DAV: 15 -0.548812348190E+02 0.60550E-02 -0.16616E-01 210 0.332E-01 0.233E+00
DAV: 16 -0.548832084280E+02 -0.19736E-02 -0.66053E-02 228 0.217E-01 0.207E+00
DAV: 17 -0.548811079646E+02 0.21005E-02 -0.28171E-02 201 0.174E-01 0.184E+00
DAV: 18 -0.548810099508E+02 0.98014E-04 -0.21792E-02 228 0.109E-01 0.175E+00
DAV: 19 -0.548810296835E+02 -0.19733E-04 -0.18213E-02 210 0.101E-01 0.164E+00
DAV: 20 -0.548796669987E+02 0.13627E-02 -0.13662E-02 228 0.763E-02 0.144E+00
DAV: 21 -0.548807635734E+02 -0.10966E-02 -0.10538E-02 201 0.939E-02 0.140E+00
DAV: 22 -0.548802294852E+02 0.53409E-03 -0.13867E-02 228 0.903E-02 0.142E+00
DAV: 23 -0.548799422907E+02 0.28719E-03 -0.16412E-02 228 0.104E-01 0.115E+00
DAV: 24 -0.548812097605E+02 -0.12675E-02 -0.15069E-02 210 0.111E-01 0.119E+00
DAV: 25 -0.548819113465E+02 -0.70159E-03 -0.21822E-02 228 0.116E-01 0.107E+00
DAV: 26 -0.548819063553E+02 0.49912E-05 -0.15426E-02 201 0.137E-01 0.713E-01
DAV: 27 -0.548816252022E+02 0.28115E-03 -0.68537E-03 228 0.782E-02 0.497E-01
DAV: 28 -0.548816556442E+02 -0.30442E-04 -0.25721E-03 192 0.722E-02 0.611E-01
DAV: 29 -0.548812822143E+02 0.37343E-03 -0.10286E-03 210 0.347E-02 0.586E-01
DAV: 30 -0.548811352393E+02 0.14698E-03 -0.71478E-04 201 0.280E-02 0.445E-01
DAV: 31 -0.548811684324E+02 -0.33193E-04 -0.86076E-04 210 0.243E-02 0.373E-01
DAV: 32 -0.548815520625E+02 -0.38363E-03 -0.24078E-03 201 0.314E-02 0.731E-01
DAV: 33 -0.548813301965E+02 0.22187E-03 -0.31271E-03 228 0.506E-02 0.963E-01
DAV: 34 -0.548801329807E+02 0.11972E-02 -0.31657E-03 210 0.541E-02 0.642E-01
DAV: 35 -0.548805985943E+02 -0.46561E-03 -0.18035E-03 219 0.414E-02 0.291E-01
DAV: 36 -0.548811432378E+02 -0.54464E-03 -0.82741E-04 183 0.370E-02 0.143E-01
DAV: 37 -0.548814033192E+02 -0.26008E-03 -0.58488E-04 174 0.276E-02 0.235E-01
DAV: 38 -0.548814556261E+02 -0.52307E-04 -0.39982E-04 147 0.219E-02 0.177E-01
DAV: 39 -0.548814982610E+02 -0.42635E-04 -0.72754E-04 147 0.199E-02 0.210E-01
DAV: 40 -0.548814980883E+02 0.17272E-06 -0.45530E-04 156 0.230E-02 0.128E-01
DAV: 41 -0.548815663935E+02 -0.68305E-04 -0.36035E-04 84 0.130E-02 0.484E-02
DAV: 42 -0.548816278884E+02 -0.61495E-04 -0.42011E-04 129 0.902E-03 0.668E-02
DAV: 43 -0.548816734580E+02 -0.45570E-04 -0.43500E-04 93 0.758E-03 0.338E-02
DAV: 44 -0.548817227880E+02 -0.49330E-04 -0.42663E-04 84 0.419E-03 0.396E-02
DAV: 45 -0.548817664127E+02 -0.43625E-04 -0.37709E-04 75 0.366E-03 0.405E-02
DAV: 46 -0.548818210877E+02 -0.54675E-04 -0.53096E-04 102 0.495E-03 0.208E-02
DAV: 47 -0.548818684757E+02 -0.47388E-04 -0.46981E-04 93 0.496E-03 0.159E-02
DAV: 48 -0.548819133480E+02 -0.44872E-04 -0.44317E-04 102 0.337E-03 0.159E-02
DAV: 49 -0.548819688866E+02 -0.55539E-04 -0.54071E-04 84 0.316E-03 0.236E-02
DAV: 50 -0.548820222579E+02 -0.53371E-04 -0.53718E-04 75 0.322E-03 0.277E-02
DAV: 51 -0.548820610079E+02 -0.38750E-04 -0.40667E-04 75 0.305E-03 0.306E-02
DAV: 52 -0.548820992213E+02 -0.38213E-04 -0.39933E-04 102 0.311E-03 0.386E-02
DAV: 53 -0.548821341726E+02 -0.34951E-04 -0.37616E-04 120 0.466E-03 0.345E-02
DAV: 54 -0.548821710822E+02 -0.36910E-04 -0.37102E-04 75 0.339E-03 0.332E-02
DAV: 55 -0.548822155434E+02 -0.44461E-04 -0.43077E-04 75 0.260E-03 0.391E-02
DAV: 56 -0.548822515693E+02 -0.36026E-04 -0.37077E-04 75 0.238E-03 0.431E-02
DAV: 57 -0.548822852393E+02 -0.33670E-04 -0.35239E-04 75 0.234E-03 0.478E-02
DAV: 58 -0.548823197624E+02 -0.34523E-04 -0.34071E-04 75 0.262E-03 0.523E-02
DAV: 59 -0.548823474233E+02 -0.27661E-04 -0.29179E-04 75 0.228E-03 0.558E-02
DAV: 60 -0.548823733484E+02 -0.25925E-04 -0.27838E-04 75 0.222E-03 0.589E-02
DAV: 61 -0.548824010205E+02 -0.27672E-04 -0.27287E-04 75 0.226E-03 0.644E-02
DAV: 62 -0.548824238377E+02 -0.22817E-04 -0.26879E-04 75 0.251E-03 0.704E-02
DAV: 63 -0.548824478224E+02 -0.23985E-04 -0.26042E-04 75 0.263E-03 0.748E-02
DAV: 64 -0.548824699403E+02 -0.22118E-04 -0.24255E-04 75 0.224E-03 0.786E-02
DAV: 65 -0.548824925329E+02 -0.22593E-04 -0.23172E-04 75 0.205E-03 0.825E-02
DAV: 66 -0.548825132557E+02 -0.20723E-04 -0.23880E-04 75 0.201E-03 0.851E-02
DAV: 67 -0.548825381383E+02 -0.24883E-04 -0.25020E-04 75 0.214E-03 0.906E-02
DAV: 68 -0.548825611593E+02 -0.23021E-04 -0.26235E-04 75 0.216E-03 0.947E-02
DAV: 69 -0.548825807801E+02 -0.19621E-04 -0.22509E-04 75 0.226E-03 0.984E-02
DAV: 70 -0.548825985382E+02 -0.17758E-04 -0.18685E-04 75 0.193E-03 0.103E-01
DAV: 71 -0.548826154055E+02 -0.16867E-04 -0.17547E-04 75 0.193E-03 0.108E-01
DAV: 72 -0.548826237171E+02 -0.83116E-05 -0.25073E-04 75 0.227E-03 0.106E-01
DAV: 73 -0.548826356423E+02 -0.11925E-04 -0.15306E-04 69 0.274E-03 0.107E-01
DAV: 74 -0.548826748885E+02 -0.39246E-04 -0.42178E-04 75 0.158E-03 0.122E-01
DAV: 75 -0.548826979997E+02 -0.23111E-04 -0.34636E-04 72 0.363E-03 0.125E-01
DAV: 76 -0.548827345097E+02 -0.36510E-04 -0.39848E-04 75 0.161E-03 0.143E-01
DAV: 77 -0.548827385474E+02 -0.40376E-05 -0.30221E-04 72 0.430E-03 0.144E-01
DAV: 78 -0.548827489015E+02 -0.10354E-04 -0.10647E-04 75 0.210E-03 0.151E-01
DAV: 79 -0.548827482535E+02 0.64808E-06 -0.94939E-05 75 0.221E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
82 F= -.54882748E+02 E0= -.54405685E+02 d E =-.695703E-01
BRION: g(F)= 0.999E+00 g(S)= 0.000E+00 retain N= 15 mean eig=85.82
eig: 650.356352.862 89.224 78.568 43.160 33.982 12.918 12.918 5.824 4.042
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.548203287110E+02 0.62420E-01 -0.24767E+01 132 0.166E+01 0.219E+00
DAV: 2 -0.601932151999E+02 -0.53729E+01 -0.83285E+00 228 0.329E+00 0.379E+01
DAV: 3 -0.575020084654E+02 0.26912E+01 -0.44432E+00 195 0.190E+00 0.329E+01
DAV: 4 -0.556811073796E+02 0.18209E+01 -0.29727E+00 192 0.142E+00 0.185E+01
DAV: 5 -0.550702025553E+02 0.61090E+00 -0.20037E+00 210 0.108E+00 0.169E+01
DAV: 6 -0.548768601307E+02 0.19334E+00 -0.10617E+00 225 0.913E-01 0.774E+00
DAV: 7 -0.553843805190E+02 -0.50752E+00 -0.13070E+00 207 0.990E-01 0.226E+01
DAV: 8 -0.549557298752E+02 0.42865E+00 -0.19284E+00 210 0.711E-01 0.122E+01
DAV: 9 -0.549026236640E+02 0.53106E-01 -0.82548E-01 207 0.704E-01 0.112E+01
DAV: 10 -0.548426021632E+02 0.60022E-01 -0.54506E-01 228 0.586E-01 0.530E+00
DAV: 11 -0.548989493256E+02 -0.56347E-01 -0.36507E-01 213 0.467E-01 0.507E+00
DAV: 12 -0.548541195464E+02 0.44830E-01 -0.39087E-01 210 0.396E-01 0.313E+00
DAV: 13 -0.548550021167E+02 -0.88257E-03 -0.19539E-01 228 0.293E-01 0.260E+00
DAV: 14 -0.548509179718E+02 0.40841E-02 -0.10244E-01 198 0.249E-01 0.210E+00
DAV: 15 -0.548464048302E+02 0.45131E-02 -0.54323E-02 183 0.192E-01 0.157E+00
DAV: 16 -0.548489198865E+02 -0.25151E-02 -0.31724E-02 228 0.129E-01 0.141E+00
DAV: 17 -0.548480870967E+02 0.83279E-03 -0.40191E-02 210 0.135E-01 0.115E+00
DAV: 18 -0.548463041721E+02 0.17829E-02 -0.21183E-02 228 0.997E-02 0.772E-01
DAV: 19 -0.548477651465E+02 -0.14610E-02 -0.16447E-02 225 0.991E-02 0.876E-01
DAV: 20 -0.548491292438E+02 -0.13641E-02 -0.25957E-02 228 0.102E-01 0.934E-01
DAV: 21 -0.548484137610E+02 0.71548E-03 -0.24343E-02 228 0.115E-01 0.851E-01
DAV: 22 -0.548471765984E+02 0.12372E-02 -0.12736E-02 189 0.132E-01 0.667E-01
DAV: 23 -0.548473084611E+02 -0.13186E-03 -0.12017E-02 228 0.788E-02 0.719E-01
DAV: 24 -0.548472322960E+02 0.76165E-04 -0.10759E-02 189 0.888E-02 0.544E-01
DAV: 25 -0.548467432976E+02 0.48900E-03 -0.51199E-03 219 0.765E-02 0.297E-01
DAV: 26 -0.548468853626E+02 -0.14206E-03 -0.19231E-03 198 0.470E-02 0.272E-01
DAV: 27 -0.548468404267E+02 0.44936E-04 -0.87863E-04 201 0.357E-02 0.230E-01
DAV: 28 -0.548468767801E+02 -0.36353E-04 -0.37779E-04 180 0.188E-02 0.204E-01
DAV: 29 -0.548469022525E+02 -0.25472E-04 -0.38008E-04 210 0.170E-02 0.120E-01
DAV: 30 -0.548469531058E+02 -0.50853E-04 -0.32110E-04 207 0.189E-02 0.109E-01
DAV: 31 -0.548469933034E+02 -0.40198E-04 -0.18237E-04 183 0.160E-02 0.113E-01
DAV: 32 -0.548469767283E+02 0.16575E-04 -0.12204E-04 99 0.130E-02 0.635E-02
DAV: 33 -0.548470030913E+02 -0.26363E-04 -0.11743E-04 129 0.954E-03 0.650E-02
DAV: 34 -0.548470142557E+02 -0.11164E-04 -0.11174E-04 99 0.829E-03 0.634E-02
DAV: 35 -0.548470128710E+02 0.13847E-05 -0.87232E-05 102 0.734E-03
83 F= -.54847013E+02 E0= -.54369029E+02 d E =0.357354E-01
BRION: g(F)= 0.916E+00 g(S)= 0.000E+00 retain N= 15 mean eig=86.11
eig: 813.709178.399 86.827 78.142 68.314 25.750 17.263 9.417 5.150 3.081
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.542800495276E+02 0.56696E+00 -0.39267E+02 132 0.689E+01 0.113E+01
DAV: 2 -0.860399114952E+02 -0.31760E+02 -0.18996E+02 216 0.173E+01 0.429E+01
DAV: 3 -0.727430451019E+02 0.13297E+02 -0.52407E+01 165 0.752E+00 0.479E+01
DAV: 4 -0.654274919219E+02 0.73156E+01 -0.14940E+01 162 0.444E+00 0.424E+01
DAV: 5 -0.624595235571E+02 0.29680E+01 -0.30263E+01 180 0.266E+00 0.297E+01
DAV: 6 -0.580831404698E+02 0.43764E+01 -0.60004E+00 159 0.291E+00 0.258E+01
DAV: 7 -0.576048044862E+02 0.47834E+00 -0.11363E+01 222 0.203E+00 0.279E+01
DAV: 8 -0.582007897380E+02 -0.59599E+00 -0.77967E+00 150 0.240E+00 0.339E+01
DAV: 9 -0.569201054657E+02 0.12807E+01 -0.31355E+00 222 0.121E+00 0.232E+01
DAV: 10 -0.562763202503E+02 0.64379E+00 -0.18451E+00 198 0.947E-01 0.174E+01
DAV: 11 -0.560965573783E+02 0.17976E+00 -0.91085E-01 192 0.744E-01 0.164E+01
DAV: 12 -0.561709622061E+02 -0.74405E-01 -0.10779E+00 198 0.695E-01 0.179E+01
DAV: 13 -0.559855478452E+02 0.18541E+00 -0.25398E+00 228 0.786E-01 0.150E+01
DAV: 14 -0.556102168144E+02 0.37533E+00 -0.15855E+00 210 0.778E-01 0.135E+01
DAV: 15 -0.555438261087E+02 0.66391E-01 -0.11147E+00 180 0.734E-01 0.120E+01
DAV: 16 -0.554120942090E+02 0.13173E+00 -0.66973E-01 210 0.647E-01 0.142E+01
DAV: 17 -0.552626801240E+02 0.14941E+00 -0.94992E-01 192 0.618E-01 0.906E+00
DAV: 18 -0.551092398177E+02 0.15344E+00 -0.77406E-01 228 0.585E-01 0.936E+00
DAV: 19 -0.550546480162E+02 0.54592E-01 -0.14325E+00 192 0.838E-01 0.997E+00
DAV: 20 -0.561275670665E+02 -0.10729E+01 -0.68410E+00 228 0.997E-01 0.182E+01
DAV: 21 -0.554595336013E+02 0.66803E+00 -0.30558E+00 177 0.260E+00 0.155E+01
DAV: 22 -0.551212218137E+02 0.33831E+00 -0.28731E-01 210 0.571E-01 0.103E+01
DAV: 23 -0.550655621233E+02 0.55660E-01 -0.71490E-01 219 0.493E-01 0.712E+00
DAV: 24 -0.551178452519E+02 -0.52283E-01 -0.40154E-01 219 0.464E-01 0.792E+00
DAV: 25 -0.550611197099E+02 0.56726E-01 -0.29741E-01 201 0.481E-01 0.515E+00
DAV: 26 -0.551163810017E+02 -0.55261E-01 -0.34801E-01 219 0.408E-01 0.589E+00
DAV: 27 -0.551452415462E+02 -0.28861E-01 -0.35598E-01 192 0.495E-01 0.794E+00
DAV: 28 -0.550802101954E+02 0.65031E-01 -0.20222E-01 228 0.311E-01 0.508E+00
DAV: 29 -0.550696328025E+02 0.10577E-01 -0.14974E-01 228 0.330E-01 0.199E+00
DAV: 30 -0.550855914375E+02 -0.15959E-01 -0.50987E-02 183 0.285E-01 0.200E+00
DAV: 31 -0.550908879235E+02 -0.52965E-02 -0.34524E-02 228 0.132E-01 0.277E+00
DAV: 32 -0.550912551616E+02 -0.36724E-03 -0.53269E-02 219 0.194E-01 0.351E+00
DAV: 33 -0.550925565619E+02 -0.13014E-02 -0.52812E-02 228 0.175E-01 0.386E+00
DAV: 34 -0.550850646921E+02 0.74919E-02 -0.38802E-02 210 0.192E-01 0.260E+00
DAV: 35 -0.550901478716E+02 -0.50832E-02 -0.14444E-02 210 0.124E-01 0.293E+00
DAV: 36 -0.550883143408E+02 0.18335E-02 -0.68937E-03 183 0.104E-01 0.278E+00
DAV: 37 -0.550896079703E+02 -0.12936E-02 -0.25814E-03 237 0.469E-02 0.290E+00
DAV: 38 -0.550886405581E+02 0.96741E-03 -0.37232E-03 219 0.589E-02 0.294E+00
DAV: 39 -0.550839769987E+02 0.46636E-02 -0.72586E-03 201 0.630E-02 0.206E+00
DAV: 40 -0.550837943057E+02 0.18269E-03 -0.16585E-02 228 0.718E-02 0.109E+00
DAV: 41 -0.550864286152E+02 -0.26343E-02 -0.30222E-03 192 0.968E-02 0.854E-01
DAV: 42 -0.550872862827E+02 -0.85767E-03 -0.28908E-03 210 0.454E-02 0.748E-01
DAV: 43 -0.550875925969E+02 -0.30631E-03 -0.20994E-03 183 0.497E-02 0.600E-01
DAV: 44 -0.550877751403E+02 -0.18254E-03 -0.22266E-03 201 0.289E-02 0.235E-01
DAV: 45 -0.550885531614E+02 -0.77802E-03 -0.20692E-03 174 0.382E-02 0.339E-01
DAV: 46 -0.550885429873E+02 0.10174E-04 -0.30971E-03 165 0.277E-02 0.159E-01
DAV: 47 -0.550889152282E+02 -0.37224E-03 -0.17280E-03 192 0.318E-02 0.177E-01
DAV: 48 -0.550891799187E+02 -0.26469E-03 -0.18067E-03 165 0.163E-02 0.279E-01
DAV: 49 -0.550893065092E+02 -0.12659E-03 -0.16856E-03 156 0.191E-02 0.297E-01
DAV: 50 -0.550893295841E+02 -0.23075E-04 -0.16812E-03 138 0.104E-02 0.236E-01
DAV: 51 -0.550895283716E+02 -0.19879E-03 -0.15534E-03 111 0.127E-02 0.228E-01
DAV: 52 -0.550896409598E+02 -0.11259E-03 -0.17669E-03 129 0.863E-03 0.155E-01
DAV: 53 -0.550898467813E+02 -0.20582E-03 -0.15582E-03 138 0.190E-02 0.197E-01
DAV: 54 -0.550899683793E+02 -0.12160E-03 -0.13464E-03 120 0.126E-02 0.208E-01
DAV: 55 -0.550900511761E+02 -0.82797E-04 -0.11024E-03 120 0.107E-02 0.226E-01
DAV: 56 -0.550901097538E+02 -0.58578E-04 -0.90516E-04 120 0.820E-03 0.230E-01
DAV: 57 -0.550901364213E+02 -0.26668E-04 -0.67271E-04 129 0.116E-02 0.241E-01
DAV: 58 -0.550901623260E+02 -0.25905E-04 -0.32577E-04 102 0.106E-02 0.256E-01
DAV: 59 -0.550901687579E+02 -0.64319E-05 -0.51154E-04 102 0.102E-02 0.258E-01
DAV: 60 -0.550901612968E+02 0.74611E-05 -0.21187E-04 102 0.815E-03 0.271E-01
DAV: 61 -0.550901355533E+02 0.25743E-04 0.82451E-05 102 0.687E-03 0.285E-01
DAV: 62 -0.550901570031E+02 -0.21450E-04 -0.12693E-04 102 0.672E-03 0.331E-01
DAV: 63 -0.550900578671E+02 0.99136E-04 0.16370E-04 102 0.108E-02 0.336E-01
DAV: 64 -0.550899918927E+02 0.65974E-04 0.43305E-04 102 0.633E-03 0.346E-01
DAV: 65 -0.550899224422E+02 0.69450E-04 0.43346E-04 102 0.444E-03 0.347E-01
DAV: 66 -0.550898761241E+02 0.46318E-04 0.28622E-04 102 0.490E-03 0.345E-01
DAV: 67 -0.550899073680E+02 -0.31244E-04 0.18054E-04 102 0.980E-03 0.382E-01
DAV: 68 -0.550897614274E+02 0.14594E-03 0.46503E-04 102 0.982E-03 0.356E-01
DAV: 69 -0.550897007539E+02 0.60674E-04 0.54807E-04 102 0.671E-03 0.348E-01
DAV: 70 -0.550896310085E+02 0.69745E-04 0.57565E-04 129 0.533E-03 0.334E-01
DAV: 71 -0.550896024006E+02 0.28608E-04 0.55103E-04 102 0.377E-03 0.333E-01
DAV: 72 -0.550896753200E+02 -0.72919E-04 0.22151E-04 102 0.778E-03 0.385E-01
DAV: 73 -0.550894955109E+02 0.17981E-03 0.24663E-04 93 0.845E-03 0.345E-01
DAV: 74 -0.550894788874E+02 0.16624E-04 0.25727E-04 102 0.595E-03 0.331E-01
DAV: 75 -0.550894759210E+02 0.29664E-05 0.23719E-04 93 0.410E-03 0.326E-01
DAV: 76 -0.550894668633E+02 0.90578E-05 0.22396E-04 102 0.260E-03 0.325E-01
DAV: 77 -0.550894916419E+02 -0.24779E-04 0.18878E-04 102 0.397E-03 0.336E-01
DAV: 78 -0.550894295716E+02 0.62070E-04 0.20439E-04 93 0.433E-03 0.323E-01
DAV: 79 -0.550894125115E+02 0.17060E-04 0.18739E-04 84 0.277E-03 0.320E-01
DAV: 80 -0.550894016575E+02 0.10854E-04 0.14696E-04 75 0.230E-03 0.317E-01
DAV: 81 -0.550893991861E+02 0.24714E-05 0.13292E-04 75 0.194E-03 0.318E-01
DAV: 82 -0.550894114602E+02 -0.12274E-04 0.92608E-05 75 0.425E-03 0.336E-01
DAV: 83 -0.550893584322E+02 0.53028E-04 0.85472E-05 75 0.449E-03 0.332E-01
DAV: 84 -0.550893256473E+02 0.32785E-04 0.78843E-05 75 0.357E-03 0.316E-01
DAV: 85 -0.550893371346E+02 -0.11487E-04 0.79916E-05 75 0.277E-03 0.315E-01
DAV: 86 -0.550893044937E+02 0.32641E-04 0.58466E-05 102 0.344E-03 0.298E-01
DAV: 87 -0.550894269065E+02 -0.12241E-03 -0.37954E-05 102 0.768E-03 0.354E-01
DAV: 88 -0.550892094879E+02 0.21742E-03 -0.75618E-05 156 0.985E-03 0.287E-01
DAV: 89 -0.550892520313E+02 -0.42543E-04 0.39835E-05 102 0.997E-03 0.268E-01
DAV: 90 -0.550892678472E+02 -0.15816E-04 0.42045E-05 75 0.491E-03 0.256E-01
DAV: 91 -0.550892436725E+02 0.24175E-04 -0.47307E-06 102 0.587E-03 0.224E-01
DAV: 92 -0.550891813224E+02 0.62350E-04 -0.46283E-04 219 0.172E-02 0.115E-01
DAV: 93 -0.550892806259E+02 -0.99304E-04 -0.66520E-06 147 0.180E-02 0.121E-01
DAV: 94 -0.550892726494E+02 0.79764E-05 0.31744E-05 75 0.451E-03
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
84 F= -.55089273E+02 E0= -.54611511E+02 d E =-.242260E+00
BRION: g(F)= 0.142E+00 g(S)= 0.000E+00 retain N= 14 mean eig=79.78
eig: 777.928120.845 79.621 52.737 29.378 21.337 13.378 10.803 5.963 3.633
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.550385274592E+02 0.50753E-01 -0.81554E+01 132 0.325E+01 0.505E+00
DAV: 2 -0.692416493414E+02 -0.14203E+02 -0.27786E+01 204 0.657E+00 0.517E+01
DAV: 3 -0.626404533502E+02 0.66012E+01 -0.25155E+01 195 0.319E+00 0.291E+01
DAV: 4 -0.577446961894E+02 0.48958E+01 -0.12314E+01 171 0.451E+00 0.407E+01
DAV: 5 -0.558292466934E+02 0.19154E+01 -0.34993E+00 174 0.248E+00 0.257E+01
DAV: 6 -0.552197859041E+02 0.60946E+00 -0.35287E+00 216 0.136E+00 0.154E+01
DAV: 7 -0.555647254679E+02 -0.34494E+00 -0.20637E+00 219 0.106E+00 0.221E+01
DAV: 8 -0.555054142676E+02 0.59311E-01 -0.31160E+00 228 0.115E+00 0.186E+01
DAV: 9 -0.553490864117E+02 0.15633E+00 -0.28396E+00 192 0.123E+00 0.182E+01
DAV: 10 -0.552101206685E+02 0.13897E+00 -0.13212E+00 207 0.825E-01 0.138E+01
DAV: 11 -0.551110026013E+02 0.99118E-01 -0.10819E+00 228 0.900E-01 0.652E+00
DAV: 12 -0.551799335929E+02 -0.68931E-01 -0.10985E+00 180 0.769E-01 0.718E+00
DAV: 13 -0.550794430121E+02 0.10049E+00 -0.75680E-01 219 0.573E-01 0.521E+00
DAV: 14 -0.550659523939E+02 0.13491E-01 -0.36066E-01 189 0.449E-01 0.399E+00
DAV: 15 -0.550735692737E+02 -0.76169E-02 -0.23723E-01 210 0.436E-01 0.379E+00
DAV: 16 -0.550890524527E+02 -0.15483E-01 -0.18929E-01 228 0.344E-01 0.494E+00
DAV: 17 -0.550535471848E+02 0.35505E-01 -0.16907E-01 228 0.353E-01 0.284E+00
DAV: 18 -0.550655059143E+02 -0.11959E-01 -0.14131E-01 189 0.359E-01 0.350E+00
DAV: 19 -0.550593600795E+02 0.61458E-02 -0.13832E-01 219 0.279E-01 0.313E+00
DAV: 20 -0.550552216741E+02 0.41384E-02 -0.10436E-01 207 0.219E-01 0.206E+00
DAV: 21 -0.550533743198E+02 0.18474E-02 -0.49344E-02 219 0.192E-01 0.146E+00
DAV: 22 -0.550548892003E+02 -0.15149E-02 -0.29385E-02 207 0.138E-01 0.113E+00
DAV: 23 -0.550560109514E+02 -0.11218E-02 -0.20521E-02 210 0.103E-01 0.102E+00
DAV: 24 -0.550539764244E+02 0.20345E-02 -0.13278E-02 198 0.906E-02 0.438E-01
DAV: 25 -0.550563369051E+02 -0.23605E-02 -0.10613E-02 228 0.729E-02 0.914E-01
DAV: 26 -0.550554308631E+02 0.90604E-03 -0.59966E-03 207 0.764E-02 0.873E-01
DAV: 27 -0.550544031119E+02 0.10278E-02 -0.44230E-03 201 0.545E-02 0.570E-01
DAV: 28 -0.550551071188E+02 -0.70401E-03 -0.32936E-03 225 0.491E-02 0.446E-01
DAV: 29 -0.550551657175E+02 -0.58599E-04 -0.29554E-03 210 0.563E-02 0.359E-01
DAV: 30 -0.550552668512E+02 -0.10113E-03 -0.12678E-03 210 0.438E-02 0.358E-01
DAV: 31 -0.550551555408E+02 0.11131E-03 -0.73929E-04 183 0.293E-02 0.238E-01
DAV: 32 -0.550551447981E+02 0.10743E-04 -0.54069E-04 165 0.201E-02 0.122E-01
DAV: 33 -0.550553436394E+02 -0.19884E-03 -0.74457E-04 156 0.211E-02 0.273E-01
DAV: 34 -0.550552075517E+02 0.13609E-03 -0.45566E-04 129 0.235E-02 0.114E-01
DAV: 35 -0.550552713221E+02 -0.63770E-04 -0.17230E-04 120 0.172E-02 0.680E-02
DAV: 36 -0.550553776888E+02 -0.10637E-03 -0.13665E-04 129 0.139E-02 0.785E-02
DAV: 37 -0.550554191761E+02 -0.41487E-04 -0.70690E-05 93 0.111E-02 0.972E-02
DAV: 38 -0.550554386537E+02 -0.19478E-04 -0.58030E-05 75 0.748E-03 0.721E-02
DAV: 39 -0.550554654842E+02 -0.26830E-04 -0.39061E-05 75 0.638E-03 0.284E-02
DAV: 40 -0.550555305531E+02 -0.65069E-04 -0.13249E-05 75 0.761E-03 0.358E-02
DAV: 41 -0.550555782404E+02 -0.47687E-04 -0.10679E-05 75 0.661E-03 0.382E-02
DAV: 42 -0.550555995994E+02 -0.21359E-04 -0.84415E-06 75 0.469E-03 0.926E-03
DAV: 43 -0.550556145729E+02 -0.14974E-04 -0.53478E-06 75 0.394E-03 0.756E-03
DAV: 44 -0.550556208156E+02 -0.62426E-05 -0.33803E-06 75 0.310E-03
85 F= -.55055621E+02 E0= -.54579645E+02 d E =0.336518E-01
BRION: g(F)= 0.148E+00 g(S)= 0.000E+00 retain N= 14 mean eig=99.26
eig: 997.441152.410 80.080 80.080 26.570 20.540 13.041 6.106 6.106 5.026
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.549730749402E+02 0.82540E-01 -0.48392E+01 132 0.243E+01 0.297E+00
DAV: 2 -0.622224986387E+02 -0.72494E+01 -0.13717E+01 228 0.477E+00 0.513E+01
DAV: 3 -0.577983895727E+02 0.44241E+01 -0.54274E+00 171 0.220E+00 0.251E+01
DAV: 4 -0.559142770060E+02 0.18841E+01 -0.61989E+00 210 0.216E+00 0.233E+01
DAV: 5 -0.552338032569E+02 0.68047E+00 -0.34107E+00 207 0.158E+00 0.215E+01
DAV: 6 -0.551395400662E+02 0.94263E-01 -0.30902E+00 219 0.107E+00 0.166E+01
DAV: 7 -0.551033148645E+02 0.36225E-01 -0.18745E+00 210 0.801E-01 0.135E+01
DAV: 8 -0.550388742658E+02 0.64441E-01 -0.17903E+00 219 0.837E-01 0.113E+01
DAV: 9 -0.550988986942E+02 -0.60024E-01 -0.13912E+00 216 0.716E-01 0.139E+01
DAV: 10 -0.550505099561E+02 0.48389E-01 -0.83309E-01 228 0.640E-01 0.113E+01
DAV: 11 -0.549921045812E+02 0.58405E-01 -0.10072E+00 207 0.859E-01 0.687E+00
DAV: 12 -0.550974981141E+02 -0.10539E+00 -0.10368E+00 162 0.840E-01 0.738E+00
DAV: 13 -0.551073357397E+02 -0.98376E-02 -0.67044E-01 228 0.606E-01 0.761E+00
DAV: 14 -0.549585885745E+02 0.14875E+00 -0.68504E-01 228 0.632E-01 0.297E+00
DAV: 15 -0.549702117436E+02 -0.11623E-01 -0.15420E-01 207 0.519E-01 0.155E+00
DAV: 16 -0.549917883215E+02 -0.21577E-01 -0.13074E-01 219 0.263E-01 0.282E+00
DAV: 17 -0.549840879766E+02 0.77003E-02 -0.11962E-01 216 0.289E-01 0.239E+00
DAV: 18 -0.549817651808E+02 0.23228E-02 -0.98489E-02 219 0.239E-01 0.207E+00
DAV: 19 -0.549819666592E+02 -0.20148E-03 -0.76294E-02 228 0.199E-01 0.174E+00
DAV: 20 -0.549801485541E+02 0.18181E-02 -0.29997E-02 210 0.154E-01 0.153E+00
DAV: 21 -0.549852684072E+02 -0.51199E-02 -0.37955E-02 237 0.127E-01 0.193E+00
DAV: 22 -0.549898028863E+02 -0.45345E-02 -0.10450E-01 228 0.168E-01 0.242E+00
DAV: 23 -0.549784096433E+02 0.11393E-01 -0.53477E-02 228 0.175E-01 0.108E+00
DAV: 24 -0.549800171803E+02 -0.16075E-02 -0.14520E-02 183 0.141E-01 0.645E-01
DAV: 25 -0.549807694691E+02 -0.75229E-03 -0.54765E-03 228 0.709E-02 0.581E-01
DAV: 26 -0.549806743881E+02 0.95081E-04 -0.45715E-03 201 0.684E-02 0.438E-01
DAV: 27 -0.549805719168E+02 0.10247E-03 -0.25620E-03 201 0.456E-02 0.277E-01
DAV: 28 -0.549807594949E+02 -0.18758E-03 -0.13944E-03 201 0.397E-02 0.285E-01
DAV: 29 -0.549807080957E+02 0.51399E-04 -0.50371E-04 192 0.283E-02 0.215E-01
DAV: 30 -0.549809203791E+02 -0.21228E-03 -0.72521E-04 219 0.242E-02 0.237E-01
DAV: 31 -0.549808560397E+02 0.64339E-04 -0.45946E-04 192 0.279E-02 0.110E-01
DAV: 32 -0.549809869284E+02 -0.13089E-03 -0.38320E-04 174 0.179E-02 0.161E-01
DAV: 33 -0.549809882955E+02 -0.13671E-05 -0.27150E-04 165 0.164E-02 0.960E-02
DAV: 34 -0.549810810003E+02 -0.92705E-04 -0.14599E-04 147 0.119E-02 0.110E-01
DAV: 35 -0.549811261080E+02 -0.45108E-04 -0.23815E-04 156 0.110E-02 0.793E-02
DAV: 36 -0.549811418664E+02 -0.15758E-04 -0.83802E-05 111 0.907E-03 0.632E-02
DAV: 37 -0.549812075571E+02 -0.65691E-04 -0.73050E-05 102 0.738E-03 0.718E-02
DAV: 38 -0.549812226698E+02 -0.15113E-04 -0.58555E-05 93 0.718E-03 0.318E-02
DAV: 39 -0.549813114751E+02 -0.88805E-04 -0.53073E-05 129 0.816E-03 0.250E-02
DAV: 40 -0.549813582104E+02 -0.46735E-04 -0.21147E-05 93 0.719E-03 0.152E-02
DAV: 41 -0.549813887761E+02 -0.30566E-04 -0.15319E-05 102 0.440E-03 0.110E-02
DAV: 42 -0.549814293111E+02 -0.40535E-04 -0.14347E-05 93 0.456E-03 0.116E-02
DAV: 43 -0.549814481455E+02 -0.18834E-04 -0.11709E-05 102 0.363E-03 0.689E-03
DAV: 44 -0.549814646665E+02 -0.16521E-04 -0.11083E-05 102 0.354E-03 0.959E-03
DAV: 45 -0.549814719609E+02 -0.72943E-05 -0.93437E-06 102 0.295E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
86 F= -.54981472E+02 E0= -.54506249E+02 d E =0.741489E-01
BRION: g(F)= 0.271E+00 g(S)= 0.000E+00 retain N= 15 mean eig=95.71
eig: 996.983158.383 91.109 91.109 27.513 27.513 12.580 12.580 6.555 4.772
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.540374761684E+02 0.94399E+00 -0.36346E+02 132 0.668E+01 0.589E+00
DAV: 2 -0.687839605845E+02 -0.14746E+02 -0.45857E+01 186 0.107E+01 0.476E+01
DAV: 3 -0.573227714594E+02 0.11461E+02 -0.91857E+00 180 0.472E+00 0.362E+01
DAV: 4 -0.564364316668E+02 0.88634E+00 -0.12951E+01 207 0.356E+00 0.219E+01
DAV: 5 -0.567088846314E+02 -0.27245E+00 -0.12003E+01 183 0.305E+00 0.316E+01
DAV: 6 -0.555354059901E+02 0.11735E+01 -0.33568E+00 198 0.183E+00 0.325E+01
DAV: 7 -0.551813311056E+02 0.35407E+00 -0.44258E+00 219 0.195E+00 0.291E+01
DAV: 8 -0.546245151055E+02 0.55682E+00 -0.36237E+00 207 0.147E+00 0.164E+01
DAV: 9 -0.543348611578E+02 0.28965E+00 -0.10330E+00 189 0.107E+00 0.118E+01
DAV: 10 -0.543563033399E+02 -0.21442E-01 -0.70509E-01 219 0.603E-01 0.119E+01
DAV: 11 -0.543584249665E+02 -0.21216E-02 -0.30016E-01 198 0.516E-01 0.115E+01
DAV: 12 -0.545392163562E+02 -0.18079E+00 -0.69288E-01 228 0.435E-01 0.103E+01
DAV: 13 -0.552279795369E+02 -0.68876E+00 -0.54029E+00 225 0.179E+00 0.138E+01
DAV: 14 -0.552944261412E+02 -0.66447E-01 -0.62195E+00 207 0.176E+00 0.133E+01
DAV: 15 -0.552390090977E+02 0.55417E-01 -0.29089E+00 186 0.151E+00 0.171E+01
DAV: 16 -0.549839752886E+02 0.25503E+00 -0.22895E+00 228 0.101E+00 0.117E+01
DAV: 17 -0.549064459079E+02 0.77529E-01 -0.11503E+00 198 0.105E+00 0.907E+00
DAV: 18 -0.550360077292E+02 -0.12956E+00 -0.92084E-01 228 0.698E-01 0.102E+01
DAV: 19 -0.549717368040E+02 0.64271E-01 -0.47827E-01 189 0.737E-01 0.986E+00
DAV: 20 -0.549323322353E+02 0.39405E-01 -0.85608E-01 228 0.443E-01 0.966E+00
DAV: 21 -0.549019666338E+02 0.30366E-01 -0.56922E-01 216 0.501E-01 0.863E+00
DAV: 22 -0.548419942673E+02 0.59972E-01 -0.26435E-01 228 0.396E-01 0.709E+00
DAV: 23 -0.548418288066E+02 0.16546E-03 -0.11786E-01 198 0.345E-01 0.615E+00
DAV: 24 -0.548470009812E+02 -0.51722E-02 -0.10203E-01 210 0.225E-01 0.540E+00
DAV: 25 -0.548517330461E+02 -0.47321E-02 -0.10342E-01 216 0.199E-01 0.516E+00
DAV: 26 -0.548544277569E+02 -0.26947E-02 -0.89429E-02 201 0.207E-01 0.463E+00
DAV: 27 -0.548617494281E+02 -0.73217E-02 -0.83705E-02 210 0.212E-01 0.402E+00
DAV: 28 -0.548627338659E+02 -0.98444E-03 -0.49853E-02 219 0.177E-01 0.340E+00
DAV: 29 -0.548722757079E+02 -0.95418E-02 -0.26346E-02 219 0.138E-01 0.323E+00
DAV: 30 -0.548741830828E+02 -0.19074E-02 -0.11776E-02 219 0.115E-01 0.285E+00
DAV: 31 -0.548828552042E+02 -0.86721E-02 -0.46718E-02 228 0.122E-01 0.310E+00
DAV: 32 -0.548742976213E+02 0.85576E-02 -0.53468E-02 210 0.171E-01 0.393E+00
DAV: 33 -0.548570049444E+02 0.17293E-01 -0.23114E-02 228 0.154E-01 0.407E+00
DAV: 34 -0.548467709375E+02 0.10234E-01 -0.12127E-02 219 0.132E-01 0.384E+00
DAV: 35 -0.548415317499E+02 0.52392E-02 -0.10146E-02 219 0.887E-02 0.268E+00
DAV: 36 -0.548539428977E+02 -0.12411E-01 -0.58217E-03 201 0.754E-02 0.237E+00
DAV: 37 -0.548575161237E+02 -0.35732E-02 -0.92940E-03 228 0.688E-02 0.157E+00
DAV: 38 -0.548707707609E+02 -0.13255E-01 -0.35424E-03 201 0.860E-02 0.983E-01
DAV: 39 -0.548785532084E+02 -0.77824E-02 -0.15262E-03 201 0.641E-02 0.804E-01
DAV: 40 -0.548812035935E+02 -0.26504E-02 -0.10359E-03 219 0.429E-02 0.647E-01
DAV: 41 -0.548829229960E+02 -0.17194E-02 -0.64990E-04 219 0.348E-02 0.555E-01
DAV: 42 -0.548843163343E+02 -0.13933E-02 -0.23834E-04 192 0.298E-02 0.417E-01
DAV: 43 -0.548855404997E+02 -0.12242E-02 -0.46627E-04 228 0.270E-02 0.133E-01
DAV: 44 -0.548866278385E+02 -0.10873E-02 -0.22652E-04 165 0.327E-02 0.160E-01
DAV: 45 -0.548867373686E+02 -0.10953E-03 -0.14473E-04 165 0.216E-02 0.166E-01
DAV: 46 -0.548868941523E+02 -0.15678E-03 -0.71354E-05 183 0.139E-02 0.980E-02
DAV: 47 -0.548871268490E+02 -0.23270E-03 -0.37037E-05 147 0.110E-02 0.793E-02
DAV: 48 -0.548872359479E+02 -0.10910E-03 -0.17027E-05 93 0.699E-03 0.713E-02
DAV: 49 -0.548873286645E+02 -0.92717E-04 -0.24326E-05 84 0.693E-03 0.302E-02
DAV: 50 -0.548874012061E+02 -0.72542E-04 -0.16939E-05 111 0.659E-03 0.940E-03
DAV: 51 -0.548874228558E+02 -0.21650E-04 -0.11059E-05 93 0.452E-03 0.116E-02
DAV: 52 -0.548874342749E+02 -0.11419E-04 -0.78669E-06 75 0.312E-03 0.484E-03
DAV: 53 -0.548874424081E+02 -0.81332E-05 -0.72627E-06 75 0.235E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
87 F= -.54887442E+02 E0= -.54411973E+02 d E =0.940296E-01
BRION: g(F)= 0.397E+00 g(S)= 0.000E+00 retain N= 15 mean eig=83.55
eig: 721.275184.837184.837 83.057 13.553 17.605 14.004 14.004 6.474 5.829
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.545388015000E+02 0.34863E+00 -0.13982E+02 132 0.417E+01 0.412E+00
DAV: 2 -0.631168030914E+02 -0.85780E+01 -0.11531E+01 162 0.676E+00 0.409E+01
DAV: 3 -0.596328873778E+02 0.34839E+01 -0.11183E+01 189 0.303E+00 0.291E+01
DAV: 4 -0.568422757901E+02 0.27906E+01 -0.60116E+00 183 0.227E+00 0.316E+01
DAV: 5 -0.552442402883E+02 0.15980E+01 -0.40687E+00 201 0.128E+00 0.157E+01
DAV: 6 -0.552965703719E+02 -0.52330E-01 -0.26890E+00 207 0.115E+00 0.269E+01
DAV: 7 -0.550921635769E+02 0.20441E+00 -0.23771E+00 222 0.911E-01 0.164E+01
DAV: 8 -0.552917171926E+02 -0.19955E+00 -0.45468E+00 201 0.184E+00 0.235E+01
DAV: 9 -0.549618355869E+02 0.32988E+00 -0.13550E+00 237 0.107E+00 0.147E+01
DAV: 10 -0.548985373777E+02 0.63298E-01 -0.11934E+00 219 0.102E+00 0.108E+01
DAV: 11 -0.547820330220E+02 0.11650E+00 -0.87247E-01 201 0.660E-01 0.564E+00
DAV: 12 -0.548440400566E+02 -0.62007E-01 -0.70581E-01 225 0.542E-01 0.679E+00
DAV: 13 -0.547711167909E+02 0.72923E-01 -0.62595E-01 219 0.571E-01 0.437E+00
DAV: 14 -0.547652456440E+02 0.58711E-02 -0.40948E-01 225 0.433E-01 0.382E+00
DAV: 15 -0.547777239906E+02 -0.12478E-01 -0.20521E-01 219 0.346E-01 0.413E+00
DAV: 16 -0.547830711722E+02 -0.53472E-02 -0.27733E-01 219 0.347E-01 0.388E+00
DAV: 17 -0.547924111003E+02 -0.93399E-02 -0.27002E-01 210 0.412E-01 0.410E+00
DAV: 18 -0.547759174857E+02 0.16494E-01 -0.19313E-01 225 0.342E-01 0.339E+00
DAV: 19 -0.547619642618E+02 0.13953E-01 -0.11638E-01 210 0.272E-01 0.170E+00
DAV: 20 -0.547760146961E+02 -0.14050E-01 -0.12474E-01 228 0.209E-01 0.228E+00
DAV: 21 -0.547698767346E+02 0.61380E-02 -0.98051E-02 228 0.260E-01 0.222E+00
DAV: 22 -0.547671060706E+02 0.27707E-02 -0.53726E-02 183 0.236E-01 0.131E+00
DAV: 23 -0.547659859964E+02 0.11201E-02 -0.17655E-02 219 0.130E-01 0.745E-01
DAV: 24 -0.547666928593E+02 -0.70686E-03 -0.71861E-03 210 0.921E-02 0.691E-01
DAV: 25 -0.547667883136E+02 -0.95454E-04 -0.41498E-03 219 0.662E-02 0.568E-01
DAV: 26 -0.547671810224E+02 -0.39271E-03 -0.39563E-03 219 0.550E-02 0.638E-01
DAV: 27 -0.547673684190E+02 -0.18740E-03 -0.44709E-03 219 0.546E-02 0.738E-01
DAV: 28 -0.547699101882E+02 -0.25418E-02 -0.10389E-02 219 0.738E-02 0.995E-01
DAV: 29 -0.547683325302E+02 0.15777E-02 -0.14591E-02 228 0.929E-02 0.681E-01
DAV: 30 -0.547690602840E+02 -0.72775E-03 -0.89475E-03 219 0.866E-02 0.830E-01
DAV: 31 -0.547681551056E+02 0.90518E-03 -0.61541E-03 228 0.672E-02 0.660E-01
DAV: 32 -0.547683456317E+02 -0.19053E-03 -0.26516E-03 210 0.583E-02 0.541E-01
DAV: 33 -0.547681557743E+02 0.18986E-03 -0.23170E-03 210 0.448E-02 0.326E-01
DAV: 34 -0.547685144822E+02 -0.35871E-03 -0.15671E-03 183 0.444E-02 0.408E-01
DAV: 35 -0.547685017731E+02 0.12709E-04 -0.17793E-03 228 0.351E-02 0.333E-01
DAV: 36 -0.547686598669E+02 -0.15809E-03 -0.11079E-03 153 0.315E-02 0.212E-01
DAV: 37 -0.547689697113E+02 -0.30984E-03 -0.24686E-03 165 0.200E-02 0.164E-01
DAV: 38 -0.547698369730E+02 -0.86726E-03 -0.70641E-03 144 0.280E-02 0.179E-01
DAV: 39 -0.547702194373E+02 -0.38246E-03 -0.38576E-03 138 0.159E-02 0.233E-01
DAV: 40 -0.547706019303E+02 -0.38249E-03 -0.44549E-03 102 0.197E-02 0.223E-01
DAV: 41 -0.547709293297E+02 -0.32740E-03 -0.34859E-03 102 0.123E-02 0.260E-01
DAV: 42 -0.547711669442E+02 -0.23761E-03 -0.33520E-03 93 0.215E-02 0.289E-01
DAV: 43 -0.547714900213E+02 -0.32308E-03 -0.37722E-03 102 0.103E-02 0.331E-01
DAV: 44 -0.547720741013E+02 -0.58408E-03 -0.58416E-03 147 0.220E-02 0.425E-01
DAV: 45 -0.547723728038E+02 -0.29870E-03 -0.44560E-03 174 0.247E-02 0.463E-01
DAV: 46 -0.547729434994E+02 -0.57070E-03 -0.72586E-03 156 0.242E-02 0.483E-01
DAV: 47 -0.547734672573E+02 -0.52376E-03 -0.71679E-03 189 0.293E-02 0.447E-01
DAV: 48 -0.547740796223E+02 -0.61237E-03 -0.54496E-03 219 0.322E-02 0.456E-01
DAV: 49 -0.547741116506E+02 -0.32028E-04 -0.21352E-03 117 0.379E-02 0.420E-01
DAV: 50 -0.547743457116E+02 -0.23406E-03 -0.30352E-03 138 0.124E-02 0.396E-01
DAV: 51 -0.547743941145E+02 -0.48403E-04 -0.16500E-03 129 0.208E-02 0.301E-01
DAV: 52 -0.547745899753E+02 -0.19586E-03 -0.76599E-04 165 0.137E-02 0.271E-01
DAV: 53 -0.547746929110E+02 -0.10294E-03 -0.47649E-04 117 0.161E-02 0.229E-01
DAV: 54 -0.547747688615E+02 -0.75950E-04 -0.26746E-04 102 0.965E-03 0.179E-01
DAV: 55 -0.547748558233E+02 -0.86962E-04 -0.32121E-04 174 0.131E-02 0.955E-02
DAV: 56 -0.547749546524E+02 -0.98829E-04 -0.10952E-04 120 0.120E-02 0.950E-02
DAV: 57 -0.547749932957E+02 -0.38643E-04 -0.13929E-04 99 0.951E-03 0.599E-02
DAV: 58 -0.547750370760E+02 -0.43780E-04 -0.88111E-05 93 0.923E-03 0.617E-02
DAV: 59 -0.547750738297E+02 -0.36754E-04 -0.95275E-05 99 0.873E-03 0.919E-02
DAV: 60 -0.547750760617E+02 -0.22320E-05 -0.69750E-05 93 0.846E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
88 F= -.54775076E+02 E0= -.54300820E+02 d E =0.112366E+00
BRION: g(F)= 0.736E+00 g(S)= 0.000E+00 retain N= 15 mean eig=84.89
eig: 870.194210.278 93.238 17.802 17.802 14.476 14.476 13.970 7.230 5.267
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.544752764382E+02 0.29980E+00 -0.13731E+02 132 0.411E+01 0.473E+00
DAV: 2 -0.657063921737E+02 -0.11231E+02 -0.32415E+01 228 0.781E+00 0.468E+01
DAV: 3 -0.595525589390E+02 0.61538E+01 -0.91201E+00 189 0.502E+00 0.304E+01
DAV: 4 -0.570904537737E+02 0.24621E+01 -0.12206E+01 228 0.307E+00 0.249E+01
DAV: 5 -0.562687832038E+02 0.82167E+00 -0.12505E+01 189 0.399E+00 0.348E+01
DAV: 6 -0.551173927847E+02 0.11514E+01 -0.56887E+00 192 0.216E+00 0.259E+01
DAV: 7 -0.547292428602E+02 0.38815E+00 -0.36949E+00 216 0.133E+00 0.199E+01
DAV: 8 -0.546619774749E+02 0.67265E-01 -0.26024E+00 228 0.115E+00 0.149E+01
DAV: 9 -0.548490583064E+02 -0.18708E+00 -0.33136E+00 228 0.125E+00 0.185E+01
DAV: 10 -0.546589937365E+02 0.19006E+00 -0.29467E+00 177 0.213E+00 0.183E+01
DAV: 11 -0.546890660320E+02 -0.30072E-01 -0.23148E+00 228 0.117E+00 0.172E+01
DAV: 12 -0.544011094477E+02 0.28796E+00 -0.99528E-01 189 0.115E+00 0.608E+00
DAV: 13 -0.545055007821E+02 -0.10439E+00 -0.73255E-01 219 0.610E-01 0.719E+00
DAV: 14 -0.545657859420E+02 -0.60285E-01 -0.89140E-01 225 0.603E-01 0.748E+00
DAV: 15 -0.545924961473E+02 -0.26710E-01 -0.12265E+00 210 0.709E-01 0.767E+00
DAV: 16 -0.544756218112E+02 0.11687E+00 -0.63518E-01 219 0.614E-01 0.464E+00
DAV: 17 -0.544771708913E+02 -0.15491E-02 -0.42626E-01 216 0.543E-01 0.371E+00
DAV: 18 -0.544737023635E+02 0.34685E-02 -0.31871E-01 201 0.406E-01 0.353E+00
DAV: 19 -0.544712778708E+02 0.24245E-02 -0.24682E-01 216 0.296E-01 0.289E+00
DAV: 20 -0.544724459760E+02 -0.11681E-02 -0.13453E-01 219 0.285E-01 0.270E+00
DAV: 21 -0.544724524715E+02 -0.64955E-05 -0.92218E-02 228 0.231E-01 0.282E+00
DAV: 22 -0.544665643505E+02 0.58881E-02 -0.76726E-02 219 0.215E-01 0.215E+00
DAV: 23 -0.544729589315E+02 -0.63946E-02 -0.71168E-02 228 0.204E-01 0.280E+00
DAV: 24 -0.544695322325E+02 0.34267E-02 -0.65891E-02 219 0.237E-01 0.188E+00
DAV: 25 -0.544705575246E+02 -0.10253E-02 -0.76076E-02 237 0.193E-01 0.187E+00
DAV: 26 -0.544679705797E+02 0.25869E-02 -0.36889E-02 219 0.184E-01 0.152E+00
DAV: 27 -0.544708868956E+02 -0.29163E-02 -0.23525E-02 219 0.142E-01 0.127E+00
DAV: 28 -0.544694987418E+02 0.13882E-02 -0.17785E-02 219 0.117E-01 0.698E-01
DAV: 29 -0.544701433253E+02 -0.64458E-03 -0.93539E-03 219 0.975E-02 0.598E-01
DAV: 30 -0.544704165889E+02 -0.27326E-03 -0.63429E-03 210 0.670E-02 0.463E-01
DAV: 31 -0.544710100531E+02 -0.59346E-03 -0.50299E-03 225 0.609E-02 0.426E-01
DAV: 32 -0.544716931918E+02 -0.68314E-03 -0.66979E-03 228 0.536E-02 0.494E-01
DAV: 33 -0.544722549394E+02 -0.56175E-03 -0.58999E-03 222 0.583E-02 0.555E-01
DAV: 34 -0.544725366618E+02 -0.28172E-03 -0.31833E-03 228 0.446E-02 0.685E-01
DAV: 35 -0.544725839737E+02 -0.47312E-04 -0.28063E-03 201 0.402E-02 0.643E-01
DAV: 36 -0.544726689669E+02 -0.84993E-04 -0.18683E-03 210 0.380E-02 0.441E-01
DAV: 37 -0.544729665560E+02 -0.29759E-03 -0.20718E-03 219 0.359E-02 0.276E-01
DAV: 38 -0.544734264696E+02 -0.45991E-03 -0.16541E-03 219 0.350E-02 0.287E-01
DAV: 39 -0.544734827397E+02 -0.56270E-04 -0.12417E-03 174 0.256E-02 0.192E-01
DAV: 40 -0.544739285811E+02 -0.44584E-03 -0.84170E-04 201 0.307E-02 0.136E-01
DAV: 41 -0.544741121650E+02 -0.18358E-03 -0.10551E-03 156 0.205E-02 0.938E-02
DAV: 42 -0.544743973810E+02 -0.28522E-03 -0.98333E-04 165 0.235E-02 0.126E-01
DAV: 43 -0.544745286437E+02 -0.13126E-03 -0.69746E-04 111 0.143E-02 0.682E-02
DAV: 44 -0.544746854492E+02 -0.15681E-03 -0.63760E-04 120 0.136E-02 0.568E-02
DAV: 45 -0.544748048722E+02 -0.11942E-03 -0.64863E-04 120 0.102E-02 0.630E-02
DAV: 46 -0.544748998268E+02 -0.94955E-04 -0.55767E-04 93 0.112E-02 0.529E-02
DAV: 47 -0.544749896273E+02 -0.89801E-04 -0.56214E-04 102 0.702E-03 0.194E-02
DAV: 48 -0.544750590266E+02 -0.69399E-04 -0.48543E-04 93 0.871E-03 0.202E-02
DAV: 49 -0.544751162309E+02 -0.57204E-04 -0.48779E-04 102 0.518E-03 0.257E-02
DAV: 50 -0.544751551887E+02 -0.38958E-04 -0.42136E-04 93 0.687E-03 0.327E-02
DAV: 51 -0.544751976249E+02 -0.42436E-04 -0.32072E-04 102 0.517E-03 0.287E-02
DAV: 52 -0.544752293685E+02 -0.31744E-04 -0.31805E-04 102 0.484E-03 0.318E-02
DAV: 53 -0.544752643320E+02 -0.34963E-04 -0.30909E-04 102 0.494E-03 0.323E-02
DAV: 54 -0.544752956779E+02 -0.31346E-04 -0.30487E-04 102 0.410E-03 0.344E-02
DAV: 55 -0.544753278914E+02 -0.32214E-04 -0.31048E-04 102 0.440E-03 0.343E-02
DAV: 56 -0.544753591630E+02 -0.31272E-04 -0.31065E-04 102 0.395E-03 0.368E-02
DAV: 57 -0.544753841234E+02 -0.24960E-04 -0.26750E-04 93 0.434E-03 0.387E-02
DAV: 58 -0.544754143586E+02 -0.30235E-04 -0.29925E-04 102 0.345E-03 0.437E-02
DAV: 59 -0.544754385485E+02 -0.24190E-04 -0.27245E-04 84 0.529E-03 0.463E-02
DAV: 60 -0.544754730238E+02 -0.34475E-04 -0.34855E-04 102 0.341E-03 0.646E-02
DAV: 61 -0.544754952579E+02 -0.22234E-04 -0.31338E-04 93 0.552E-03 0.576E-02
DAV: 62 -0.544755192858E+02 -0.24028E-04 -0.26623E-04 102 0.419E-03 0.790E-02
DAV: 63 -0.544755402144E+02 -0.20929E-04 -0.29255E-04 102 0.512E-03 0.616E-02
DAV: 64 -0.544755675699E+02 -0.27356E-04 -0.24316E-04 93 0.413E-03 0.603E-02
DAV: 65 -0.544755927954E+02 -0.25225E-04 -0.24630E-04 102 0.305E-03 0.635E-02
DAV: 66 -0.544756142881E+02 -0.21493E-04 -0.23743E-04 93 0.379E-03 0.642E-02
DAV: 67 -0.544756386988E+02 -0.24411E-04 -0.24270E-04 102 0.331E-03 0.809E-02
DAV: 68 -0.544756543398E+02 -0.15641E-04 -0.22948E-04 93 0.443E-03 0.819E-02
DAV: 69 -0.544756724156E+02 -0.18076E-04 -0.20839E-04 102 0.331E-03 0.878E-02
DAV: 70 -0.544756883867E+02 -0.15971E-04 -0.20859E-04 102 0.319E-03 0.889E-02
DAV: 71 -0.544757062053E+02 -0.17819E-04 -0.20111E-04 93 0.295E-03 0.903E-02
DAV: 72 -0.544757283059E+02 -0.22101E-04 -0.23080E-04 102 0.312E-03 0.103E-01
DAV: 73 -0.544757407236E+02 -0.12418E-04 -0.21619E-04 93 0.394E-03 0.103E-01
DAV: 74 -0.544757586719E+02 -0.17948E-04 -0.19876E-04 102 0.291E-03 0.104E-01
DAV: 75 -0.544757762962E+02 -0.17624E-04 -0.19538E-04 93 0.282E-03 0.106E-01
DAV: 76 -0.544757943713E+02 -0.18075E-04 -0.20480E-04 102 0.254E-03 0.106E-01
DAV: 77 -0.544758159885E+02 -0.21617E-04 -0.21200E-04 102 0.312E-03 0.117E-01
DAV: 78 -0.544758276362E+02 -0.11648E-04 -0.19733E-04 93 0.321E-03 0.117E-01
DAV: 79 -0.544758441386E+02 -0.16502E-04 -0.18955E-04 102 0.251E-03 0.118E-01
DAV: 80 -0.544758608798E+02 -0.16741E-04 -0.18754E-04 102 0.274E-03 0.119E-01
DAV: 81 -0.544758799448E+02 -0.19065E-04 -0.19499E-04 102 0.252E-03 0.124E-01
DAV: 82 -0.544758945297E+02 -0.14585E-04 -0.20399E-04 93 0.302E-03 0.125E-01
DAV: 83 -0.544759128720E+02 -0.18342E-04 -0.20412E-04 102 0.272E-03 0.125E-01
DAV: 84 -0.544759294451E+02 -0.16573E-04 -0.19508E-04 93 0.301E-03 0.126E-01
DAV: 85 -0.544759470356E+02 -0.17590E-04 -0.18869E-04 102 0.238E-03 0.126E-01
DAV: 86 -0.544759638961E+02 -0.16860E-04 -0.18837E-04 102 0.252E-03 0.127E-01
DAV: 87 -0.544759830842E+02 -0.19188E-04 -0.21457E-04 102 0.264E-03 0.129E-01
DAV: 88 -0.544760032771E+02 -0.20193E-04 -0.22864E-04 102 0.287E-03 0.128E-01
DAV: 89 -0.544760253015E+02 -0.22024E-04 -0.22079E-04 102 0.264E-03 0.129E-01
DAV: 90 -0.544760446551E+02 -0.19354E-04 -0.20297E-04 102 0.244E-03 0.131E-01
DAV: 91 -0.544760632003E+02 -0.18545E-04 -0.20091E-04 102 0.248E-03 0.132E-01
DAV: 92 -0.544760880588E+02 -0.24858E-04 -0.34931E-04 102 0.323E-03 0.124E-01
DAV: 93 -0.544761232179E+02 -0.35159E-04 -0.30447E-04 93 0.424E-03 0.123E-01
DAV: 94 -0.544761713316E+02 -0.48114E-04 -0.51191E-04 102 0.336E-03 0.114E-01
DAV: 95 -0.544762140183E+02 -0.42687E-04 -0.36196E-04 90 0.471E-03 0.117E-01
DAV: 96 -0.544762356634E+02 -0.21645E-04 -0.22769E-04 75 0.222E-03 0.119E-01
DAV: 97 -0.544762820135E+02 -0.46350E-04 -0.56171E-04 75 0.432E-03 0.959E-02
DAV: 98 -0.544763460974E+02 -0.64084E-04 -0.47581E-04 75 0.558E-03 0.109E-01
DAV: 99 -0.544763597022E+02 -0.13605E-04 -0.20667E-04 75 0.393E-03 0.111E-01
DAV: 100 -0.544763735251E+02 -0.13823E-04 -0.17283E-04 75 0.249E-03 0.112E-01
DAV: 101 -0.544763889547E+02 -0.15430E-04 -0.17946E-04 75 0.290E-03 0.114E-01
DAV: 102 -0.544764356716E+02 -0.46717E-04 -0.48230E-04 75 0.325E-03 0.120E-01
DAV: 103 -0.544764652193E+02 -0.29548E-04 -0.42769E-04 72 0.554E-03 0.116E-01
DAV: 104 -0.544764752522E+02 -0.10033E-04 -0.17155E-04 75 0.347E-03 0.112E-01
DAV: 105 -0.544764927217E+02 -0.17470E-04 -0.14761E-04 75 0.316E-03 0.114E-01
DAV: 106 -0.544765045492E+02 -0.11827E-04 -0.13054E-04 75 0.207E-03 0.115E-01
DAV: 107 -0.544765116048E+02 -0.70556E-05 -0.12578E-04 75 0.342E-03 0.105E-01
DAV: 108 -0.544765431741E+02 -0.31569E-04 -0.25421E-04 75 0.316E-03 0.111E-01
DAV: 109 -0.544765579693E+02 -0.14795E-04 -0.20142E-04 72 0.465E-03 0.108E-01
DAV: 110 -0.544765955238E+02 -0.37555E-04 -0.38019E-04 75 0.253E-03 0.117E-01
DAV: 111 -0.544766117272E+02 -0.16203E-04 -0.27288E-04 72 0.456E-03 0.118E-01
DAV: 112 -0.544766200280E+02 -0.83008E-05 -0.12595E-04 75 0.282E-03 0.118E-01
DAV: 113 -0.544766311635E+02 -0.11135E-04 -0.12223E-04 75 0.325E-03 0.121E-01
DAV: 114 -0.544766385016E+02 -0.73381E-05 -0.10869E-04 75 0.246E-03 0.124E-01
DAV: 115 -0.544766437261E+02 -0.52245E-05 -0.95960E-05 75 0.268E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
89 F= -.54476644E+02 E0= -.54001546E+02 d E =0.298432E+00
BRION: g(F)= 0.931E+00 g(S)= 0.000E+00 retain N= 15 mean eig=75.81
eig: 771.649131.170105.886 32.773 32.773 18.785 18.785 8.195 8.195 5.190
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.544662528403E+02 0.10386E-01 -0.58569E+01 132 0.255E+01 0.343E+00
DAV: 2 -0.618161222672E+02 -0.73499E+01 -0.22421E+01 228 0.508E+00 0.272E+01
DAV: 3 -0.567217962772E+02 0.50943E+01 -0.59943E+00 180 0.285E+00 0.327E+01
DAV: 4 -0.559079159609E+02 0.81388E+00 -0.51047E+00 207 0.168E+00 0.221E+01
DAV: 5 -0.550983264716E+02 0.80959E+00 -0.16142E+00 219 0.126E+00 0.176E+01
DAV: 6 -0.545050502143E+02 0.59328E+00 -0.16342E+00 219 0.985E-01 0.152E+01
DAV: 7 -0.543783460724E+02 0.12670E+00 -0.63273E-01 234 0.801E-01 0.693E+00
DAV: 8 -0.546078080290E+02 -0.22946E+00 -0.16010E+00 237 0.702E-01 0.120E+01
DAV: 9 -0.545113261267E+02 0.96482E-01 -0.18395E+00 162 0.178E+00 0.947E+00
DAV: 10 -0.545504881335E+02 -0.39162E-01 -0.76500E-01 228 0.900E-01 0.100E+01
DAV: 11 -0.545740712731E+02 -0.23583E-01 -0.76118E-01 228 0.737E-01 0.807E+00
DAV: 12 -0.546387920681E+02 -0.64721E-01 -0.59451E-01 228 0.694E-01 0.809E+00
DAV: 13 -0.545834266995E+02 0.55365E-01 -0.67822E-01 225 0.748E-01 0.537E+00
DAV: 14 -0.545748751558E+02 0.85515E-02 -0.59068E-01 228 0.591E-01 0.459E+00
DAV: 15 -0.545674302301E+02 0.74449E-02 -0.41337E-01 219 0.425E-01 0.428E+00
DAV: 16 -0.545446345918E+02 0.22796E-01 -0.19428E-01 216 0.341E-01 0.278E+00
DAV: 17 -0.545482536041E+02 -0.36190E-02 -0.83787E-02 228 0.277E-01 0.265E+00
DAV: 18 -0.545597414745E+02 -0.11488E-01 -0.13944E-01 219 0.250E-01 0.318E+00
DAV: 19 -0.545454430843E+02 0.14298E-01 -0.11977E-01 219 0.250E-01 0.283E+00
DAV: 20 -0.545426478820E+02 0.27952E-02 -0.74027E-02 225 0.193E-01 0.205E+00
DAV: 21 -0.545425777002E+02 0.70182E-04 -0.37426E-02 210 0.176E-01 0.157E+00
DAV: 22 -0.545470278891E+02 -0.44502E-02 -0.60618E-02 219 0.141E-01 0.185E+00
DAV: 23 -0.545437321868E+02 0.32957E-02 -0.50181E-02 228 0.176E-01 0.144E+00
DAV: 24 -0.545441712979E+02 -0.43911E-03 -0.33494E-02 216 0.138E-01 0.135E+00
DAV: 25 -0.545454055349E+02 -0.12342E-02 -0.14209E-02 210 0.127E-01 0.170E+00
DAV: 26 -0.545441769984E+02 0.12285E-02 -0.11329E-02 210 0.107E-01 0.167E+00
DAV: 27 -0.545415463343E+02 0.26307E-02 -0.10297E-02 210 0.935E-02 0.113E+00
DAV: 28 -0.545420043410E+02 -0.45801E-03 -0.45428E-03 219 0.826E-02 0.892E-01
DAV: 29 -0.545421569959E+02 -0.15265E-03 -0.38516E-03 210 0.589E-02 0.617E-01
DAV: 30 -0.545422061393E+02 -0.49143E-04 -0.28668E-03 225 0.515E-02 0.492E-01
DAV: 31 -0.545422166641E+02 -0.10525E-04 -0.87939E-04 192 0.435E-02 0.474E-01
DAV: 32 -0.545422229959E+02 -0.63318E-05 -0.18685E-04 162 0.220E-02 0.471E-01
DAV: 33 -0.545421860203E+02 0.36976E-04 -0.24396E-04 183 0.142E-02 0.419E-01
DAV: 34 -0.545423020614E+02 -0.11604E-03 -0.14764E-03 234 0.238E-02 0.339E-01
DAV: 35 -0.545423439202E+02 -0.41859E-04 -0.60506E-04 174 0.353E-02 0.305E-01
DAV: 36 -0.545424451437E+02 -0.10122E-03 -0.57363E-04 210 0.170E-02 0.339E-01
DAV: 37 -0.545424831198E+02 -0.37976E-04 -0.42729E-04 165 0.203E-02 0.324E-01
DAV: 38 -0.545425877986E+02 -0.10468E-03 -0.93544E-05 126 0.136E-02 0.303E-01
DAV: 39 -0.545426887891E+02 -0.10099E-03 -0.13390E-04 129 0.942E-03 0.289E-01
DAV: 40 -0.545427386963E+02 -0.49907E-04 -0.24832E-04 162 0.138E-02 0.204E-01
DAV: 41 -0.545428680733E+02 -0.12938E-03 -0.74831E-05 138 0.145E-02 0.173E-01
DAV: 42 -0.545429034593E+02 -0.35386E-04 -0.84930E-05 120 0.102E-02 0.916E-02
DAV: 43 -0.545429795901E+02 -0.76131E-04 -0.13066E-04 156 0.975E-03 0.829E-02
DAV: 44 -0.545430129878E+02 -0.33398E-04 -0.22565E-05 111 0.109E-02 0.471E-02
DAV: 45 -0.545430286417E+02 -0.15654E-04 -0.12079E-05 102 0.511E-03 0.513E-02
DAV: 46 -0.545430448771E+02 -0.16235E-04 -0.96503E-06 93 0.485E-03 0.645E-02
DAV: 47 -0.545430586240E+02 -0.13747E-04 -0.23459E-05 75 0.455E-03 0.146E-02
DAV: 48 -0.545430723646E+02 -0.13741E-04 -0.47542E-06 75 0.489E-03 0.157E-02
DAV: 49 -0.545430749156E+02 -0.25510E-05 -0.31866E-06 75 0.277E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
90 F= -.54543075E+02 E0= -.54068670E+02 d E =-.664312E-01
BRION: g(F)= 0.846E+00 g(S)= 0.000E+00 retain N= 15 mean eig=40.79
eig: 313.928133.632 39.434 39.434 25.972 25.972 10.650 10.650 5.103 4.120
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.542615259475E+02 0.28155E+00 -0.58405E+01 132 0.264E+01 0.486E+00
DAV: 2 -0.649945500185E+02 -0.10733E+02 -0.48705E+01 237 0.669E+00 0.390E+01
DAV: 3 -0.611003111540E+02 0.38942E+01 -0.91853E+00 219 0.322E+00 0.376E+01
DAV: 4 -0.601499854726E+02 0.95033E+00 -0.95023E+00 162 0.265E+00 0.237E+01
DAV: 5 -0.570626684827E+02 0.30873E+01 -0.68440E+00 183 0.240E+00 0.330E+01
DAV: 6 -0.553722700077E+02 0.16904E+01 -0.19795E+00 192 0.113E+00 0.161E+01
DAV: 7 -0.550649972977E+02 0.30727E+00 -0.18679E+00 228 0.751E-01 0.131E+01
DAV: 8 -0.550293702627E+02 0.35627E-01 -0.12364E+00 237 0.710E-01 0.157E+01
DAV: 9 -0.546218616438E+02 0.40751E+00 -0.69364E-01 237 0.542E-01 0.112E+01
DAV: 10 -0.543272293433E+02 0.29463E+00 -0.44300E-01 237 0.524E-01 0.105E+01
DAV: 11 -0.541242707920E+02 0.20296E+00 -0.72851E-01 219 0.662E-01 0.111E+01
DAV: 12 -0.542803576108E+02 -0.15609E+00 -0.19967E+00 237 0.984E-01 0.131E+01
DAV: 13 -0.542782427861E+02 0.21148E-02 -0.21410E+00 180 0.207E+00 0.993E+00
DAV: 14 -0.543155348378E+02 -0.37292E-01 -0.71317E-01 237 0.714E-01 0.102E+01
DAV: 15 -0.543391638417E+02 -0.23629E-01 -0.14586E+00 168 0.153E+00 0.839E+00
DAV: 16 -0.544244868537E+02 -0.85323E-01 -0.75958E-01 237 0.792E-01 0.814E+00
DAV: 17 -0.544148462036E+02 0.96407E-02 -0.32242E-01 201 0.626E-01 0.705E+00
DAV: 18 -0.543329620034E+02 0.81884E-01 -0.36823E-01 210 0.429E-01 0.605E+00
DAV: 19 -0.544148289824E+02 -0.81867E-01 -0.52568E-01 225 0.480E-01 0.741E+00
DAV: 20 -0.543479810777E+02 0.66848E-01 -0.48554E-01 219 0.507E-01 0.765E+00
DAV: 21 -0.543920864425E+02 -0.44105E-01 -0.33380E-01 210 0.552E-01 0.694E+00
DAV: 22 -0.543681014716E+02 0.23985E-01 -0.31081E-01 228 0.345E-01 0.546E+00
DAV: 23 -0.544019785151E+02 -0.33877E-01 -0.10779E-01 189 0.351E-01 0.660E+00
DAV: 24 -0.543575202061E+02 0.44458E-01 -0.54218E-02 201 0.212E-01 0.515E+00
DAV: 25 -0.543467184135E+02 0.10802E-01 -0.42942E-02 237 0.175E-01 0.420E+00
DAV: 26 -0.543445875212E+02 0.21309E-02 -0.18631E-02 228 0.152E-01 0.411E+00
DAV: 27 -0.543407159523E+02 0.38716E-02 -0.13517E-02 210 0.110E-01 0.394E+00
DAV: 28 -0.543357626502E+02 0.49533E-02 -0.11190E-02 228 0.976E-02 0.366E+00
DAV: 29 -0.543359695362E+02 -0.20689E-03 -0.63382E-03 228 0.885E-02 0.377E+00
DAV: 30 -0.543351180791E+02 0.85146E-03 -0.82937E-03 237 0.750E-02 0.378E+00
DAV: 31 -0.543187051790E+02 0.16413E-01 -0.61377E-02 228 0.972E-02 0.247E+00
DAV: 32 -0.543174603737E+02 0.12448E-02 -0.84857E-03 198 0.139E-01 0.224E+00
DAV: 33 -0.543188339596E+02 -0.13736E-02 -0.50630E-03 228 0.503E-02 0.223E+00
DAV: 34 -0.543208337521E+02 -0.19998E-02 -0.34056E-03 171 0.717E-02 0.237E+00
DAV: 35 -0.543207270973E+02 0.10665E-03 -0.11449E-03 219 0.329E-02 0.232E+00
DAV: 36 -0.543210167500E+02 -0.28965E-03 -0.63455E-03 216 0.451E-02 0.255E+00
DAV: 37 -0.543186853624E+02 0.23314E-02 -0.29500E-02 228 0.912E-02 0.209E+00
DAV: 38 -0.543256080015E+02 -0.69226E-02 -0.29403E-02 219 0.129E-01 0.244E+00
DAV: 39 -0.543273436721E+02 -0.17357E-02 -0.10720E-02 228 0.127E-01 0.254E+00
DAV: 40 -0.543283471335E+02 -0.10035E-02 -0.60966E-03 201 0.833E-02 0.267E+00
DAV: 41 -0.543277925994E+02 0.55453E-03 -0.40036E-03 210 0.549E-02 0.264E+00
DAV: 42 -0.543285408134E+02 -0.74821E-03 -0.28906E-03 210 0.435E-02 0.268E+00
DAV: 43 -0.543270305632E+02 0.15103E-02 -0.21130E-03 228 0.363E-02 0.255E+00
DAV: 44 -0.543291481006E+02 -0.21175E-02 -0.53411E-03 228 0.557E-02 0.295E+00
DAV: 45 -0.543364431742E+02 -0.72951E-02 -0.10194E-02 228 0.730E-02 0.343E+00
DAV: 46 -0.543268601584E+02 0.95830E-02 -0.84202E-03 174 0.810E-02 0.256E+00
DAV: 47 -0.543267582998E+02 0.10186E-03 -0.19872E-03 192 0.484E-02 0.206E+00
DAV: 48 -0.543295681035E+02 -0.28098E-02 -0.36045E-04 201 0.423E-02 0.219E+00
DAV: 49 -0.543248881345E+02 0.46800E-02 -0.31715E-03 219 0.247E-02 0.150E+00
DAV: 50 -0.543247819367E+02 0.10620E-03 -0.70674E-04 228 0.402E-02 0.135E+00
DAV: 51 -0.543220910350E+02 0.26909E-02 -0.63047E-03 219 0.378E-02 0.720E-01
DAV: 52 -0.543213524798E+02 0.73856E-03 -0.60832E-03 219 0.687E-02 0.399E-01
DAV: 53 -0.543218455277E+02 -0.49305E-03 -0.38218E-03 228 0.656E-02 0.303E-01
DAV: 54 -0.543222462610E+02 -0.40073E-03 -0.25123E-03 219 0.456E-02 0.291E-01
DAV: 55 -0.543224689352E+02 -0.22267E-03 -0.16925E-03 210 0.364E-02 0.282E-01
DAV: 56 -0.543225289582E+02 -0.60023E-04 -0.25742E-03 219 0.370E-02 0.101E-01
DAV: 57 -0.543228558877E+02 -0.32693E-03 -0.26867E-03 219 0.424E-02 0.105E-01
DAV: 58 -0.543229951463E+02 -0.13926E-03 -0.12167E-03 192 0.369E-02 0.121E-01
DAV: 59 -0.543231593173E+02 -0.16417E-03 -0.17002E-03 183 0.182E-02 0.200E-01
DAV: 60 -0.543231261674E+02 0.33150E-04 -0.65751E-04 192 0.289E-02 0.204E-01
DAV: 61 -0.543230100980E+02 0.11607E-03 -0.13429E-04 174 0.118E-02 0.203E-01
DAV: 62 -0.543229515701E+02 0.58528E-04 -0.13160E-04 138 0.102E-02 0.218E-01
DAV: 63 -0.543229609989E+02 -0.94288E-05 -0.11398E-04 129 0.111E-02 0.209E-01
DAV: 64 -0.543229466926E+02 0.14306E-04 -0.34964E-05 111 0.812E-03 0.197E-01
DAV: 65 -0.543228950581E+02 0.51635E-04 -0.36058E-05 102 0.518E-03 0.181E-01
DAV: 66 -0.543228603822E+02 0.34676E-04 -0.36687E-05 111 0.565E-03 0.165E-01
DAV: 67 -0.543228248130E+02 0.35569E-04 -0.18455E-04 192 0.719E-03 0.135E-01
DAV: 68 -0.543228276063E+02 -0.27933E-05 -0.83236E-05 129 0.120E-02
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
91 F= -.54322828E+02 E0= -.53843476E+02 d E =0.220247E+00
BRION: g(F)= 0.104E+01 g(S)= 0.000E+00 retain N= 15 mean eig=40.72
eig: 305.615133.969 44.511 44.511 20.910 20.910 20.547 6.487 6.487 3.947
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.543667259184E+02 -0.43901E-01 -0.10646E+01 132 0.112E+01 0.196E+00
DAV: 2 -0.584663909321E+02 -0.40997E+01 -0.98382E+00 237 0.260E+00 0.318E+01
DAV: 3 -0.562751750191E+02 0.21912E+01 -0.63900E+00 189 0.269E+00 0.233E+01
DAV: 4 -0.547406198144E+02 0.15346E+01 -0.35658E+00 219 0.147E+00 0.232E+01
DAV: 5 -0.544062683183E+02 0.33435E+00 -0.10812E+00 216 0.107E+00 0.104E+01
DAV: 6 -0.544238170502E+02 -0.17549E-01 -0.11803E+00 228 0.742E-01 0.101E+01
DAV: 7 -0.545983127071E+02 -0.17450E+00 -0.18849E+00 198 0.115E+00 0.174E+01
DAV: 8 -0.543450422189E+02 0.25327E+00 -0.10961E+00 228 0.691E-01 0.804E+00
DAV: 9 -0.544425025856E+02 -0.97460E-01 -0.78394E-01 225 0.628E-01 0.945E+00
DAV: 10 -0.543728794625E+02 0.69623E-01 -0.31123E-01 228 0.503E-01 0.460E+00
DAV: 11 -0.543661636824E+02 0.67158E-02 -0.28921E-01 219 0.425E-01 0.294E+00
DAV: 12 -0.543813807571E+02 -0.15217E-01 -0.30067E-01 225 0.316E-01 0.317E+00
DAV: 13 -0.543750929620E+02 0.62878E-02 -0.16307E-01 225 0.298E-01 0.267E+00
DAV: 14 -0.543656538060E+02 0.94392E-02 -0.10970E-01 228 0.316E-01 0.189E+00
DAV: 15 -0.543610812279E+02 0.45726E-02 -0.57580E-02 198 0.264E-01 0.100E+00
DAV: 16 -0.543732384995E+02 -0.12157E-01 -0.60471E-02 237 0.177E-01 0.226E+00
DAV: 17 -0.543629567155E+02 0.10282E-01 -0.64089E-02 201 0.211E-01 0.129E+00
DAV: 18 -0.543611921113E+02 0.17646E-02 -0.21635E-02 210 0.152E-01 0.614E-01
DAV: 19 -0.543635288958E+02 -0.23368E-02 -0.13807E-02 234 0.111E-01 0.737E-01
DAV: 20 -0.543625805560E+02 0.94834E-03 -0.82298E-03 192 0.977E-02 0.454E-01
DAV: 21 -0.543626502030E+02 -0.69647E-04 -0.36151E-03 225 0.602E-02 0.318E-01
DAV: 22 -0.543630883747E+02 -0.43817E-03 -0.32995E-03 219 0.627E-02 0.388E-01
DAV: 23 -0.543628644658E+02 0.22391E-03 -0.31225E-03 210 0.492E-02 0.314E-01
DAV: 24 -0.543628225974E+02 0.41868E-04 -0.18497E-03 210 0.380E-02 0.266E-01
DAV: 25 -0.543629004229E+02 -0.77826E-04 -0.16342E-03 192 0.350E-02 0.273E-01
DAV: 26 -0.543629082239E+02 -0.78010E-05 -0.15870E-03 228 0.320E-02 0.229E-01
DAV: 27 -0.543628469605E+02 0.61263E-04 -0.99153E-04 201 0.333E-02 0.135E-01
DAV: 28 -0.543628720233E+02 -0.25063E-04 -0.52190E-04 210 0.227E-02 0.117E-01
DAV: 29 -0.543628779514E+02 -0.59281E-05 -0.31865E-04 201 0.195E-02 0.726E-02
DAV: 30 -0.543629135854E+02 -0.35634E-04 -0.21679E-04 129 0.141E-02 0.897E-02
DAV: 31 -0.543629033059E+02 0.10280E-04 -0.16052E-04 120 0.122E-02 0.428E-02
DAV: 32 -0.543629370812E+02 -0.33775E-04 -0.13190E-04 129 0.807E-03 0.706E-02
DAV: 33 -0.543629462906E+02 -0.92094E-05 -0.11488E-04 84 0.966E-03 0.419E-02
DAV: 34 -0.543629551997E+02 -0.89091E-05 -0.61366E-05 102 0.757E-03
92 F= -.54362955E+02 E0= -.53890745E+02 d E =-.401276E-01
BRION: g(F)= 0.101E+01 g(S)= 0.000E+00 retain N= 15 mean eig=36.62
eig: 201.879120.306120.306 50.275 20.096 8.111 5.362 5.362 6.891 5.147
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.543470879972E+02 0.15858E-01 -0.75249E+01 132 0.300E+01 0.494E+00
DAV: 2 -0.663644921152E+02 -0.12017E+02 -0.42205E+01 225 0.801E+00 0.453E+01
DAV: 3 -0.601243790552E+02 0.62401E+01 -0.15912E+01 201 0.386E+00 0.274E+01
DAV: 4 -0.584772862001E+02 0.16471E+01 -0.11367E+01 198 0.383E+00 0.356E+01
DAV: 5 -0.569549663038E+02 0.15223E+01 -0.10479E+01 201 0.262E+00 0.196E+01
DAV: 6 -0.560240489135E+02 0.93092E+00 -0.35699E+00 216 0.190E+00 0.278E+01
DAV: 7 -0.557789076964E+02 0.24514E+00 -0.49934E+00 210 0.173E+00 0.279E+01
DAV: 8 -0.551032753773E+02 0.67563E+00 -0.19453E+00 201 0.124E+00 0.154E+01
DAV: 9 -0.549543079694E+02 0.14897E+00 -0.13106E+00 228 0.759E-01 0.155E+01
DAV: 10 -0.546757005116E+02 0.27861E+00 -0.38304E-01 225 0.540E-01 0.103E+01
DAV: 11 -0.546032579879E+02 0.72443E-01 -0.21094E-01 210 0.393E-01 0.983E+00
DAV: 12 -0.545591547226E+02 0.44103E-01 -0.73236E-01 210 0.449E-01 0.113E+01
DAV: 13 -0.543520519509E+02 0.20710E+00 -0.78257E-01 225 0.678E-01 0.115E+01
DAV: 14 -0.543743666720E+02 -0.22315E-01 -0.10964E+00 225 0.915E-01 0.128E+01
DAV: 15 -0.548560206576E+02 -0.48165E+00 -0.30439E+00 228 0.115E+00 0.191E+01
DAV: 16 -0.543406617713E+02 0.51536E+00 -0.38994E+00 180 0.257E+00 0.783E+00
DAV: 17 -0.543630823215E+02 -0.22421E-01 -0.57970E-01 219 0.679E-01 0.419E+00
DAV: 18 -0.544184312024E+02 -0.55349E-01 -0.33619E-01 228 0.482E-01 0.536E+00
DAV: 19 -0.544049337226E+02 0.13497E-01 -0.31926E-01 228 0.435E-01 0.397E+00
DAV: 20 -0.544144727424E+02 -0.95390E-02 -0.20591E-01 207 0.441E-01 0.508E+00
DAV: 21 -0.543836120801E+02 0.30861E-01 -0.98384E-02 192 0.309E-01 0.351E+00
DAV: 22 -0.543928602542E+02 -0.92482E-02 -0.12803E-01 234 0.242E-01 0.195E+00
DAV: 23 -0.544058180122E+02 -0.12958E-01 -0.88621E-02 192 0.265E-01 0.338E+00
DAV: 24 -0.544108768333E+02 -0.50588E-02 -0.38052E-02 216 0.214E-01 0.460E+00
DAV: 25 -0.543896342153E+02 0.21243E-01 -0.21082E-02 201 0.185E-01 0.303E+00
DAV: 26 -0.543856364584E+02 0.39978E-02 -0.48103E-02 201 0.136E-01 0.123E+00
DAV: 27 -0.543925227665E+02 -0.68863E-02 -0.28546E-02 210 0.149E-01 0.125E+00
DAV: 28 -0.543931184061E+02 -0.59564E-03 -0.16442E-02 198 0.118E-01 0.116E+00
DAV: 29 -0.543935990983E+02 -0.48069E-03 -0.90799E-03 237 0.983E-02 0.110E+00
DAV: 30 -0.543933912707E+02 0.20783E-03 -0.10584E-02 210 0.925E-02 0.671E-01
DAV: 31 -0.543931674851E+02 0.22379E-03 -0.49521E-03 228 0.708E-02 0.663E-01
DAV: 32 -0.543941595481E+02 -0.99206E-03 -0.40307E-03 216 0.723E-02 0.102E+00
DAV: 33 -0.543933683847E+02 0.79116E-03 0.14901E-04 201 0.670E-02 0.790E-01
DAV: 34 -0.543928369979E+02 0.53139E-03 0.16976E-03 198 0.278E-02 0.569E-01
DAV: 35 -0.543928532796E+02 -0.16282E-04 0.89987E-04 183 0.287E-02 0.475E-01
DAV: 36 -0.543928374544E+02 0.15825E-04 0.86562E-04 135 0.209E-02 0.440E-01
DAV: 37 -0.543930020501E+02 -0.16460E-03 -0.19002E-05 129 0.135E-02 0.516E-01
DAV: 38 -0.543930233587E+02 -0.21309E-04 -0.21459E-04 117 0.165E-02 0.571E-01
DAV: 39 -0.543931517062E+02 -0.12835E-03 -0.70145E-04 183 0.141E-02 0.666E-01
DAV: 40 -0.543933624699E+02 -0.21076E-03 -0.10042E-03 198 0.270E-02 0.823E-01
DAV: 41 -0.543932796273E+02 0.82843E-04 -0.17794E-03 228 0.354E-02 0.607E-01
DAV: 42 -0.543935127743E+02 -0.23315E-03 -0.13788E-03 174 0.445E-02 0.749E-01
DAV: 43 -0.543925606997E+02 0.95207E-03 -0.56191E-03 228 0.512E-02 0.618E-01
DAV: 44 -0.543934250350E+02 -0.86434E-03 -0.19105E-03 162 0.683E-02 0.228E-01
DAV: 45 -0.543937118224E+02 -0.28679E-03 -0.13515E-03 219 0.325E-02 0.227E-01
DAV: 46 -0.543938329585E+02 -0.12114E-03 -0.11465E-03 174 0.247E-02 0.210E-01
DAV: 47 -0.543940434252E+02 -0.21047E-03 -0.76803E-04 192 0.231E-02 0.119E-01
DAV: 48 -0.543941506140E+02 -0.10719E-03 -0.51346E-04 171 0.264E-02 0.787E-02
DAV: 49 -0.543942589528E+02 -0.10834E-03 -0.60847E-04 120 0.155E-02 0.509E-02
DAV: 50 -0.543943498776E+02 -0.90925E-04 -0.50003E-04 126 0.109E-02 0.536E-02
DAV: 51 -0.543944242581E+02 -0.74380E-04 -0.45036E-04 120 0.816E-03 0.328E-02
DAV: 52 -0.543944726772E+02 -0.48419E-04 -0.42399E-04 126 0.886E-03 0.245E-02
DAV: 53 -0.543945049022E+02 -0.32225E-04 -0.28764E-04 120 0.616E-03 0.267E-02
DAV: 54 -0.543945498624E+02 -0.44960E-04 -0.27731E-04 102 0.580E-03 0.324E-02
DAV: 55 -0.543945837868E+02 -0.33924E-04 -0.25380E-04 102 0.473E-03 0.406E-02
DAV: 56 -0.543946333581E+02 -0.49571E-04 -0.27699E-04 102 0.752E-03 0.640E-02
DAV: 57 -0.543946440537E+02 -0.10696E-04 -0.28774E-04 102 0.695E-03 0.812E-02
DAV: 58 -0.543946643820E+02 -0.20328E-04 -0.30163E-04 102 0.722E-03 0.893E-02
DAV: 59 -0.543946975902E+02 -0.33208E-04 -0.32072E-04 93 0.526E-03 0.878E-02
DAV: 60 -0.543947533902E+02 -0.55800E-04 -0.43962E-04 102 0.736E-03 0.579E-02
DAV: 61 -0.543948054924E+02 -0.52102E-04 -0.37368E-04 93 0.650E-03 0.575E-02
DAV: 62 -0.543948423170E+02 -0.36825E-04 -0.36082E-04 102 0.393E-03 0.618E-02
DAV: 63 -0.543948779250E+02 -0.35608E-04 -0.38026E-04 93 0.416E-03 0.685E-02
DAV: 64 -0.543949168217E+02 -0.38897E-04 -0.41569E-04 102 0.378E-03 0.736E-02
DAV: 65 -0.543949588667E+02 -0.42045E-04 -0.43508E-04 102 0.479E-03 0.649E-02
DAV: 66 -0.543950053817E+02 -0.46515E-04 -0.43525E-04 102 0.446E-03 0.621E-02
DAV: 67 -0.543950508272E+02 -0.45446E-04 -0.45704E-04 102 0.407E-03 0.603E-02
DAV: 68 -0.543951026882E+02 -0.51861E-04 -0.52239E-04 102 0.388E-03 0.715E-02
DAV: 69 -0.543951511090E+02 -0.48421E-04 -0.54231E-04 102 0.443E-03 0.752E-02
DAV: 70 -0.543952022577E+02 -0.51149E-04 -0.52462E-04 102 0.407E-03 0.742E-02
DAV: 71 -0.543952603976E+02 -0.58140E-04 -0.54134E-04 102 0.397E-03 0.804E-02
DAV: 72 -0.543953097007E+02 -0.49303E-04 -0.53642E-04 102 0.408E-03 0.866E-02
DAV: 73 -0.543953603682E+02 -0.50668E-04 -0.56495E-04 84 0.409E-03 0.906E-02
DAV: 74 -0.543954131790E+02 -0.52811E-04 -0.57647E-04 75 0.382E-03 0.938E-02
DAV: 75 -0.543954690237E+02 -0.55845E-04 -0.60072E-04 75 0.364E-03 0.993E-02
DAV: 76 -0.543955215260E+02 -0.52502E-04 -0.59679E-04 75 0.387E-03 0.105E-01
DAV: 77 -0.543955889030E+02 -0.67377E-04 -0.78182E-04 75 0.430E-03 0.116E-01
DAV: 78 -0.543956584678E+02 -0.69565E-04 -0.82226E-04 75 0.509E-03 0.123E-01
DAV: 79 -0.543957128445E+02 -0.54377E-04 -0.64641E-04 75 0.419E-03 0.130E-01
DAV: 80 -0.543957654569E+02 -0.52612E-04 -0.62021E-04 75 0.374E-03 0.135E-01
DAV: 81 -0.543958182629E+02 -0.52806E-04 -0.60279E-04 75 0.347E-03 0.141E-01
DAV: 82 -0.543958614560E+02 -0.43193E-04 -0.58793E-04 75 0.445E-03 0.149E-01
DAV: 83 -0.543959146913E+02 -0.53235E-04 -0.57456E-04 75 0.452E-03 0.152E-01
DAV: 84 -0.543959627640E+02 -0.48073E-04 -0.55086E-04 75 0.399E-03 0.158E-01
DAV: 85 -0.543960089385E+02 -0.46174E-04 -0.54239E-04 75 0.346E-03 0.164E-01
DAV: 86 -0.543960543372E+02 -0.45399E-04 -0.52690E-04 75 0.333E-03 0.170E-01
DAV: 87 -0.543960970827E+02 -0.42745E-04 -0.50281E-04 75 0.330E-03 0.175E-01
DAV: 88 -0.543961355256E+02 -0.38443E-04 -0.49108E-04 75 0.350E-03 0.180E-01
DAV: 89 -0.543961733112E+02 -0.37786E-04 -0.47196E-04 75 0.311E-03 0.185E-01
DAV: 90 -0.543962106533E+02 -0.37342E-04 -0.45362E-04 75 0.305E-03 0.190E-01
DAV: 91 -0.543962459938E+02 -0.35340E-04 -0.43629E-04 75 0.292E-03 0.195E-01
DAV: 92 -0.543962898031E+02 -0.43809E-04 -0.45556E-04 75 0.422E-03 0.197E-01
DAV: 93 -0.543963276764E+02 -0.37873E-04 -0.42693E-04 75 0.399E-03 0.206E-01
DAV: 94 -0.543963579461E+02 -0.30270E-04 -0.40419E-04 75 0.352E-03 0.213E-01
DAV: 95 -0.543963832382E+02 -0.25292E-04 -0.38076E-04 75 0.360E-03 0.218E-01
DAV: 96 -0.543964099286E+02 -0.26690E-04 -0.35978E-04 75 0.270E-03 0.222E-01
DAV: 97 -0.543964387129E+02 -0.28784E-04 -0.34656E-04 75 0.339E-03 0.231E-01
DAV: 98 -0.543964557190E+02 -0.17006E-04 -0.33718E-04 75 0.317E-03 0.232E-01
DAV: 99 -0.543964810430E+02 -0.25324E-04 -0.31171E-04 75 0.308E-03 0.236E-01
DAV: 100 -0.543965049397E+02 -0.23897E-04 -0.29852E-04 75 0.316E-03 0.241E-01
DAV: 101 -0.543965260372E+02 -0.21097E-04 -0.28111E-04 75 0.341E-03 0.246E-01
DAV: 102 -0.543965515106E+02 -0.25473E-04 -0.26801E-04 75 0.326E-03 0.252E-01
DAV: 103 -0.543965660229E+02 -0.14512E-04 -0.25687E-04 75 0.494E-03 0.258E-01
DAV: 104 -0.543965836456E+02 -0.17623E-04 -0.23635E-04 75 0.369E-03 0.261E-01
DAV: 105 -0.543965996665E+02 -0.16021E-04 -0.22201E-04 75 0.293E-03 0.264E-01
DAV: 106 -0.543966142179E+02 -0.14551E-04 -0.20802E-04 75 0.256E-03 0.267E-01
DAV: 107 -0.543966430469E+02 -0.28829E-04 -0.27057E-04 102 0.513E-03 0.282E-01
DAV: 108 -0.543966417372E+02 0.13097E-05 -0.23277E-04 93 0.547E-03 0.283E-01
DAV: 109 -0.543966520224E+02 -0.10285E-04 -0.20375E-04 75 0.351E-03 0.286E-01
DAV: 110 -0.543966639556E+02 -0.11933E-04 -0.18527E-04 75 0.261E-03 0.289E-01
DAV: 111 -0.543966763091E+02 -0.12353E-04 -0.16584E-04 75 0.251E-03 0.292E-01
DAV: 112 -0.543966966329E+02 -0.20324E-04 -0.15788E-04 75 0.418E-03 0.298E-01
DAV: 113 -0.543966928532E+02 0.37796E-05 -0.14383E-04 75 0.437E-03 0.298E-01
DAV: 114 -0.543967136609E+02 -0.20808E-04 -0.12503E-04 75 0.377E-03 0.303E-01
DAV: 115 -0.543967266536E+02 -0.12993E-04 -0.11385E-04 75 0.312E-03 0.309E-01
DAV: 116 -0.543967378476E+02 -0.11194E-04 -0.10682E-04 75 0.299E-03 0.312E-01
DAV: 117 -0.543967384614E+02 -0.61387E-06 -0.13363E-04 75 0.768E-03 0.319E-01
DAV: 118 -0.543967785706E+02 -0.40109E-04 -0.12200E-04 75 0.610E-03 0.333E-01
DAV: 119 -0.543968020184E+02 -0.23448E-04 -0.10702E-04 75 0.563E-03 0.346E-01
DAV: 120 -0.543967936097E+02 0.84087E-05 -0.12939E-04 102 0.465E-03 0.356E-01
DAV: 121 -0.543967612008E+02 0.32409E-04 -0.87282E-05 84 0.552E-03 0.353E-01
DAV: 122 -0.543968081182E+02 -0.46917E-04 -0.10885E-04 75 0.547E-03 0.359E-01
DAV: 123 -0.543968044407E+02 0.36775E-05 -0.99451E-05 75 0.739E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
93 F= -.54396804E+02 E0= -.53916346E+02 d E =-.338492E-01
BRION: g(F)= 0.940E+00 g(S)= 0.000E+00 retain N= 15 mean eig=36.57
eig: 204.004132.906132.906 19.347 19.347 10.476 10.476 5.037 5.037 4.174
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.544621431728E+02 -0.65335E-01 -0.20970E+01 132 0.166E+01 0.222E+00
DAV: 2 -0.596091905212E+02 -0.51470E+01 -0.10973E+01 237 0.322E+00 0.389E+01
DAV: 3 -0.558922435299E+02 0.37169E+01 -0.42183E+00 210 0.235E+00 0.249E+01
DAV: 4 -0.551575103187E+02 0.73473E+00 -0.45185E+00 192 0.165E+00 0.237E+01
DAV: 5 -0.545517119451E+02 0.60580E+00 -0.31708E+00 237 0.110E+00 0.149E+01
DAV: 6 -0.546077919496E+02 -0.56080E-01 -0.18772E+00 189 0.149E+00 0.140E+01
DAV: 7 -0.546420044672E+02 -0.34213E-01 -0.18169E+00 228 0.829E-01 0.126E+01
DAV: 8 -0.545518988074E+02 0.90106E-01 -0.10958E+00 189 0.873E-01 0.137E+01
DAV: 9 -0.545200817163E+02 0.31817E-01 -0.80196E-01 228 0.570E-01 0.888E+00
DAV: 10 -0.545913809000E+02 -0.71299E-01 -0.10381E+00 228 0.684E-01 0.950E+00
DAV: 11 -0.544947704004E+02 0.96610E-01 -0.56431E-01 228 0.633E-01 0.609E+00
DAV: 12 -0.544493311374E+02 0.45439E-01 -0.40775E-01 198 0.567E-01 0.349E+00
DAV: 13 -0.544929093390E+02 -0.43578E-01 -0.36247E-01 237 0.403E-01 0.472E+00
DAV: 14 -0.544923157409E+02 0.59360E-03 -0.40207E-01 219 0.443E-01 0.473E+00
DAV: 15 -0.544490919995E+02 0.43224E-01 -0.20590E-01 228 0.434E-01 0.213E+00
DAV: 16 -0.544634966656E+02 -0.14405E-01 -0.13567E-01 219 0.328E-01 0.197E+00
DAV: 17 -0.544624277066E+02 0.10690E-02 -0.11365E-01 210 0.278E-01 0.159E+00
DAV: 18 -0.544577180826E+02 0.47096E-02 -0.44639E-02 234 0.173E-01 0.947E-01
DAV: 19 -0.544598452011E+02 -0.21271E-02 -0.20256E-02 219 0.142E-01 0.111E+00
DAV: 20 -0.544596574647E+02 0.18774E-03 -0.27283E-02 207 0.125E-01 0.955E-01
DAV: 21 -0.544605916038E+02 -0.93414E-03 -0.23179E-02 228 0.109E-01 0.106E+00
DAV: 22 -0.544583128588E+02 0.22787E-02 -0.13256E-02 210 0.108E-01 0.556E-01
DAV: 23 -0.544589979758E+02 -0.68512E-03 -0.83085E-03 219 0.785E-02 0.525E-01
DAV: 24 -0.544587257294E+02 0.27225E-03 -0.43309E-03 225 0.624E-02 0.320E-01
DAV: 25 -0.544594059924E+02 -0.68026E-03 -0.31194E-03 219 0.527E-02 0.377E-01
DAV: 26 -0.544592441793E+02 0.16181E-03 -0.26027E-03 219 0.495E-02 0.217E-01
DAV: 27 -0.544593901407E+02 -0.14596E-03 -0.14160E-03 210 0.349E-02 0.205E-01
DAV: 28 -0.544595110975E+02 -0.12096E-03 -0.10821E-03 201 0.337E-02 0.155E-01
DAV: 29 -0.544595396804E+02 -0.28583E-04 -0.86407E-04 201 0.231E-02 0.999E-02
DAV: 30 -0.544597405249E+02 -0.20084E-03 -0.63261E-04 174 0.210E-02 0.133E-01
DAV: 31 -0.544597584224E+02 -0.17898E-04 -0.53367E-04 138 0.139E-02 0.567E-02
DAV: 32 -0.544598192557E+02 -0.60833E-04 -0.33462E-04 129 0.116E-02 0.412E-02
DAV: 33 -0.544599776255E+02 -0.15837E-03 -0.34022E-04 129 0.983E-03 0.682E-02
DAV: 34 -0.544600219409E+02 -0.44315E-04 -0.32695E-04 102 0.810E-03 0.301E-02
DAV: 35 -0.544601570769E+02 -0.13514E-03 -0.32913E-04 138 0.891E-03 0.621E-02
DAV: 36 -0.544602266775E+02 -0.69601E-04 -0.34616E-04 120 0.949E-03 0.280E-02
DAV: 37 -0.544603041053E+02 -0.77428E-04 -0.31867E-04 102 0.788E-03 0.317E-02
DAV: 38 -0.544603421602E+02 -0.38055E-04 -0.31795E-04 102 0.528E-03 0.153E-02
DAV: 39 -0.544604078313E+02 -0.65671E-04 -0.32181E-04 102 0.522E-03 0.141E-02
DAV: 40 -0.544604862581E+02 -0.78427E-04 -0.32802E-04 120 0.605E-03 0.130E-02
DAV: 41 -0.544605411055E+02 -0.54847E-04 -0.32294E-04 102 0.471E-03 0.627E-03
DAV: 42 -0.544605818890E+02 -0.40784E-04 -0.33016E-04 102 0.417E-03 0.706E-03
DAV: 43 -0.544606207169E+02 -0.38828E-04 -0.33596E-04 102 0.335E-03 0.753E-03
DAV: 44 -0.544606567904E+02 -0.36074E-04 -0.34555E-04 102 0.340E-03 0.988E-03
DAV: 45 -0.544606925707E+02 -0.35780E-04 -0.36008E-04 102 0.291E-03 0.178E-02
DAV: 46 -0.544607336950E+02 -0.41124E-04 -0.36890E-04 102 0.360E-03 0.180E-02
DAV: 47 -0.544607777233E+02 -0.44028E-04 -0.39689E-04 102 0.305E-03 0.171E-02
DAV: 48 -0.544608169843E+02 -0.39261E-04 -0.39047E-04 93 0.325E-03 0.198E-02
DAV: 49 -0.544608553455E+02 -0.38361E-04 -0.38576E-04 75 0.239E-03 0.242E-02
DAV: 50 -0.544608938421E+02 -0.38497E-04 -0.39013E-04 75 0.300E-03 0.294E-02
DAV: 51 -0.544609325958E+02 -0.38754E-04 -0.40093E-04 75 0.256E-03 0.367E-02
DAV: 52 -0.544609732111E+02 -0.40615E-04 -0.42621E-04 75 0.311E-03 0.364E-02
DAV: 53 -0.544610187525E+02 -0.45541E-04 -0.46088E-04 75 0.258E-03 0.409E-02
DAV: 54 -0.544610604545E+02 -0.41702E-04 -0.43572E-04 75 0.304E-03 0.462E-02
DAV: 55 -0.544611014577E+02 -0.41003E-04 -0.42735E-04 75 0.252E-03 0.522E-02
DAV: 56 -0.544611398504E+02 -0.38393E-04 -0.41580E-04 75 0.303E-03 0.571E-02
DAV: 57 -0.544611822525E+02 -0.42402E-04 -0.41806E-04 75 0.370E-03 0.849E-02
DAV: 58 -0.544612088232E+02 -0.26571E-04 -0.40321E-04 75 0.484E-03 0.923E-02
DAV: 59 -0.544612387520E+02 -0.29929E-04 -0.38357E-04 75 0.290E-03 0.101E-01
DAV: 60 -0.544612664907E+02 -0.27739E-04 -0.37501E-04 75 0.314E-03 0.103E-01
DAV: 61 -0.544612980128E+02 -0.31522E-04 -0.35912E-04 75 0.217E-03 0.110E-01
DAV: 62 -0.544613262845E+02 -0.28272E-04 -0.34984E-04 75 0.301E-03 0.117E-01
DAV: 63 -0.544613532939E+02 -0.27009E-04 -0.34229E-04 75 0.250E-03 0.124E-01
DAV: 64 -0.544613782310E+02 -0.24937E-04 -0.33172E-04 75 0.314E-03 0.128E-01
DAV: 65 -0.544614011904E+02 -0.22959E-04 -0.30625E-04 75 0.214E-03 0.129E-01
DAV: 66 -0.544614267915E+02 -0.25601E-04 -0.29529E-04 75 0.276E-03 0.129E-01
DAV: 67 -0.544614543326E+02 -0.27541E-04 -0.28975E-04 75 0.203E-03 0.135E-01
DAV: 68 -0.544614747628E+02 -0.20430E-04 -0.28321E-04 75 0.280E-03 0.137E-01
DAV: 69 -0.544614976259E+02 -0.22863E-04 -0.26778E-04 75 0.212E-03 0.141E-01
DAV: 70 -0.544615177824E+02 -0.20156E-04 -0.25322E-04 75 0.258E-03 0.144E-01
DAV: 71 -0.544615360228E+02 -0.18240E-04 -0.23918E-04 75 0.190E-03 0.148E-01
DAV: 72 -0.544615528203E+02 -0.16797E-04 -0.22959E-04 75 0.247E-03 0.149E-01
DAV: 73 -0.544615717574E+02 -0.18937E-04 -0.21713E-04 75 0.177E-03 0.153E-01
DAV: 74 -0.544615875503E+02 -0.15793E-04 -0.20751E-04 75 0.249E-03 0.157E-01
DAV: 75 -0.544616046816E+02 -0.17131E-04 -0.20832E-04 75 0.186E-03 0.163E-01
DAV: 76 -0.544616160969E+02 -0.11415E-04 -0.19705E-04 75 0.246E-03 0.165E-01
DAV: 77 -0.544616320296E+02 -0.15933E-04 -0.18928E-04 75 0.176E-03 0.170E-01
DAV: 78 -0.544616417323E+02 -0.97028E-05 -0.17981E-04 75 0.234E-03 0.169E-01
DAV: 79 -0.544616574558E+02 -0.15723E-04 -0.17530E-04 75 0.167E-03 0.173E-01
DAV: 80 -0.544616691450E+02 -0.11689E-04 -0.16676E-04 75 0.220E-03 0.176E-01
DAV: 81 -0.544616808689E+02 -0.11724E-04 -0.18695E-04 75 0.174E-03 0.175E-01
DAV: 82 -0.544617020687E+02 -0.21200E-04 -0.17893E-04 75 0.296E-03 0.187E-01
DAV: 83 -0.544617009119E+02 0.11568E-05 -0.14169E-04 75 0.207E-03 0.185E-01
DAV: 84 -0.544617113135E+02 -0.10402E-04 -0.13023E-04 75 0.244E-03 0.185E-01
DAV: 85 -0.544617202890E+02 -0.89756E-05 -0.11735E-04 75 0.161E-03 0.184E-01
DAV: 86 -0.544617304397E+02 -0.10151E-04 -0.11055E-04 75 0.200E-03 0.185E-01
DAV: 87 -0.544617419840E+02 -0.11544E-04 -0.10443E-04 75 0.145E-03 0.190E-01
DAV: 88 -0.544617456578E+02 -0.36738E-05 -0.10062E-04 75 0.202E-03 0.191E-01
DAV: 89 -0.544617524243E+02 -0.67666E-05 -0.93071E-05 75 0.145E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
94 F= -.54461752E+02 E0= -.53981594E+02 d E =-.649480E-01
BRION: g(F)= 0.849E+00 g(S)= 0.000E+00 retain N= 15 mean eig=35.36
eig: 148.702148.702141.368 23.230 23.230 14.711 14.711 4.469 4.469 2.280
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.541220386729E+02 0.33971E+00 -0.32874E+02 132 0.637E+01 0.679E+00
DAV: 2 -0.738730050145E+02 -0.19751E+02 -0.44272E+01 222 0.115E+01 0.454E+01
DAV: 3 -0.648097660482E+02 0.90632E+01 -0.12842E+01 189 0.479E+00 0.448E+01
DAV: 4 -0.598604981427E+02 0.49493E+01 -0.20803E+01 192 0.279E+00 0.285E+01
DAV: 5 -0.554375278013E+02 0.44230E+01 -0.43562E+00 189 0.253E+00 0.214E+01
DAV: 6 -0.554631521870E+02 -0.25624E-01 -0.62476E+00 219 0.176E+00 0.243E+01
DAV: 7 -0.556866847098E+02 -0.22353E+00 -0.58436E+00 237 0.170E+00 0.311E+01
DAV: 8 -0.562752037468E+02 -0.58852E+00 -0.74261E+00 225 0.266E+00 0.362E+01
DAV: 9 -0.548012488418E+02 0.14740E+01 -0.44730E+00 198 0.283E+00 0.164E+01
DAV: 10 -0.548010228572E+02 0.22598E-03 -0.27590E+00 219 0.144E+00 0.164E+01
DAV: 11 -0.549745863289E+02 -0.17356E+00 -0.23342E+00 207 0.111E+00 0.166E+01
DAV: 12 -0.546335246863E+02 0.34106E+00 -0.15395E+00 228 0.100E+00 0.961E+00
DAV: 13 -0.547006404945E+02 -0.67116E-01 -0.14896E+00 216 0.935E-01 0.923E+00
DAV: 14 -0.548622074672E+02 -0.16157E+00 -0.19832E+00 228 0.897E-01 0.110E+01
DAV: 15 -0.546565535348E+02 0.20565E+00 -0.14708E+00 207 0.783E-01 0.774E+00
DAV: 16 -0.546027273416E+02 0.53826E-01 -0.71012E-01 237 0.549E-01 0.659E+00
DAV: 17 -0.546045294810E+02 -0.18021E-02 -0.76961E-01 210 0.473E-01 0.488E+00
DAV: 18 -0.545774898484E+02 0.27040E-01 -0.46846E-01 207 0.375E-01 0.385E+00
DAV: 19 -0.545768418081E+02 0.64804E-03 -0.10620E-01 225 0.359E-01 0.352E+00
DAV: 20 -0.545840505865E+02 -0.72088E-02 -0.19804E-01 228 0.258E-01 0.389E+00
DAV: 21 -0.545745654201E+02 0.94852E-02 -0.21289E-01 201 0.306E-01 0.327E+00
DAV: 22 -0.545799676236E+02 -0.54022E-02 -0.18211E-01 234 0.260E-01 0.275E+00
DAV: 23 -0.545714731772E+02 0.84944E-02 -0.14838E-01 228 0.254E-01 0.218E+00
DAV: 24 -0.545719492628E+02 -0.47609E-03 -0.75501E-02 219 0.204E-01 0.171E+00
DAV: 25 -0.545686308643E+02 0.33184E-02 -0.27788E-02 234 0.158E-01 0.138E+00
DAV: 26 -0.545676070763E+02 0.10238E-02 -0.14199E-02 228 0.115E-01 0.844E-01
DAV: 27 -0.545710178239E+02 -0.34107E-02 -0.16623E-02 225 0.991E-02 0.108E+00
DAV: 28 -0.545722749265E+02 -0.12571E-02 -0.13741E-02 228 0.106E-01 0.164E+00
DAV: 29 -0.545702191416E+02 0.20558E-02 -0.64458E-03 219 0.999E-02 0.110E+00
DAV: 30 -0.545716461492E+02 -0.14270E-02 -0.45551E-03 228 0.781E-02 0.830E-01
DAV: 31 -0.545729407695E+02 -0.12946E-02 -0.51669E-03 219 0.726E-02 0.662E-01
DAV: 32 -0.545733312007E+02 -0.39043E-03 -0.66497E-03 201 0.722E-02 0.733E-01
DAV: 33 -0.545739691390E+02 -0.63794E-03 -0.25095E-03 189 0.605E-02 0.755E-01
DAV: 34 -0.545739879537E+02 -0.18815E-04 -0.27496E-03 210 0.489E-02 0.301E-01
DAV: 35 -0.545746045432E+02 -0.61659E-03 -0.51667E-04 189 0.415E-02 0.262E-01
DAV: 36 -0.545748309808E+02 -0.22644E-03 -0.47890E-04 219 0.233E-02 0.198E-01
DAV: 37 -0.545752058958E+02 -0.37492E-03 -0.34269E-04 144 0.254E-02 0.247E-01
DAV: 38 -0.545756333768E+02 -0.42748E-03 -0.67662E-04 201 0.225E-02 0.209E-01
DAV: 39 -0.545760228160E+02 -0.38944E-03 -0.78272E-04 198 0.235E-02 0.318E-01
DAV: 40 -0.545766814223E+02 -0.65861E-03 -0.10121E-03 168 0.362E-02 0.151E-01
DAV: 41 -0.545772889128E+02 -0.60749E-03 -0.27326E-04 192 0.312E-02 0.122E-01
DAV: 42 -0.545775735740E+02 -0.28466E-03 -0.15542E-04 162 0.175E-02 0.132E-01
DAV: 43 -0.545778522686E+02 -0.27869E-03 -0.18297E-04 150 0.189E-02 0.130E-01
DAV: 44 -0.545780458948E+02 -0.19363E-03 -0.94221E-05 174 0.159E-02 0.482E-02
DAV: 45 -0.545781614648E+02 -0.11557E-03 -0.40385E-05 123 0.113E-02 0.250E-02
DAV: 46 -0.545782264412E+02 -0.64976E-04 -0.15340E-05 84 0.746E-03 0.308E-02
DAV: 47 -0.545782736747E+02 -0.47234E-04 -0.76133E-06 84 0.489E-03 0.114E-02
DAV: 48 -0.545783147693E+02 -0.41095E-04 -0.62259E-06 84 0.437E-03 0.119E-02
DAV: 49 -0.545783377613E+02 -0.22992E-04 -0.37968E-06 75 0.327E-03 0.748E-03
DAV: 50 -0.545783539571E+02 -0.16196E-04 -0.33396E-06 66 0.306E-03 0.711E-03
DAV: 51 -0.545783614861E+02 -0.75291E-05 -0.18731E-06 66 0.234E-03
95 F= -.54578361E+02 E0= -.54104745E+02 d E =-.116609E+00
BRION: g(F)= 0.944E+00 g(S)= 0.000E+00 retain N= 15 mean eig=31.33
eig: 181.166181.166 21.966 21.966 15.246 15.246 11.254 5.782 5.782 3.622
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.545915709902E+02 -0.13217E-01 -0.49207E+00 132 0.755E+00 0.120E+00
DAV: 2 -0.556972140082E+02 -0.11056E+01 -0.48186E+00 237 0.140E+00 0.160E+01
DAV: 3 -0.552334351176E+02 0.46378E+00 -0.24768E+00 198 0.124E+00 0.174E+01
DAV: 4 -0.547592529998E+02 0.47418E+00 -0.18303E+00 219 0.995E-01 0.167E+01
DAV: 5 -0.545282916990E+02 0.23096E+00 -0.91166E-01 228 0.724E-01 0.932E+00
DAV: 6 -0.545132445094E+02 0.15047E-01 -0.61103E-01 228 0.601E-01 0.753E+00
DAV: 7 -0.545120758912E+02 0.11686E-02 -0.32338E-01 201 0.582E-01 0.529E+00
DAV: 8 -0.545217482328E+02 -0.96723E-02 -0.22570E-01 219 0.311E-01 0.269E+00
DAV: 9 -0.547241755145E+02 -0.20243E+00 -0.61171E-01 201 0.712E-01 0.143E+01
DAV: 10 -0.546218553197E+02 0.10232E+00 -0.10537E+00 228 0.514E-01 0.745E+00
DAV: 11 -0.545751587214E+02 0.46697E-01 -0.22041E-01 210 0.426E-01 0.306E+00
DAV: 12 -0.545975994338E+02 -0.22441E-01 -0.13701E-01 219 0.326E-01 0.289E+00
DAV: 13 -0.545980760986E+02 -0.47666E-03 -0.16801E-01 225 0.306E-01 0.228E+00
DAV: 14 -0.545981254921E+02 -0.49393E-04 -0.10847E-01 219 0.289E-01 0.232E+00
DAV: 15 -0.545916490165E+02 0.64765E-02 -0.84114E-02 207 0.233E-01 0.187E+00
DAV: 16 -0.545883835068E+02 0.32655E-02 -0.18135E-02 183 0.150E-01 0.135E+00
DAV: 17 -0.545894012029E+02 -0.10177E-02 -0.73022E-03 210 0.101E-01 0.125E+00
DAV: 18 -0.545907346640E+02 -0.13335E-02 -0.97854E-03 228 0.746E-02 0.126E+00
DAV: 19 -0.545895354466E+02 0.11992E-02 -0.87609E-03 183 0.808E-02 0.106E+00
DAV: 20 -0.545899593171E+02 -0.42387E-03 -0.38329E-03 210 0.560E-02 0.934E-01
DAV: 21 -0.545895304686E+02 0.42885E-03 -0.43237E-03 219 0.511E-02 0.687E-01
DAV: 22 -0.545903451994E+02 -0.81473E-03 -0.40465E-03 228 0.544E-02 0.670E-01
DAV: 23 -0.545905639194E+02 -0.21872E-03 -0.68942E-03 228 0.586E-02 0.679E-01
DAV: 24 -0.545902576904E+02 0.30623E-03 -0.40285E-03 225 0.552E-02 0.524E-01
DAV: 25 -0.545903902248E+02 -0.13253E-03 -0.16199E-03 201 0.494E-02 0.395E-01
DAV: 26 -0.545906202693E+02 -0.23004E-03 -0.16605E-03 225 0.360E-02 0.380E-01
DAV: 27 -0.545905692408E+02 0.51028E-04 -0.55588E-04 192 0.324E-02 0.310E-01
DAV: 28 -0.545906976055E+02 -0.12836E-03 -0.45228E-04 210 0.180E-02 0.325E-01
DAV: 29 -0.545906712037E+02 0.26402E-04 -0.20295E-04 192 0.186E-02 0.280E-01
DAV: 30 -0.545907123103E+02 -0.41107E-04 -0.17404E-04 156 0.116E-02 0.263E-01
DAV: 31 -0.545906843865E+02 0.27924E-04 -0.41012E-04 156 0.159E-02 0.140E-01
DAV: 32 -0.545907953312E+02 -0.11094E-03 -0.18902E-04 165 0.162E-02 0.116E-01
DAV: 33 -0.545908488757E+02 -0.53544E-04 -0.19496E-04 120 0.134E-02 0.978E-02
DAV: 34 -0.545908587090E+02 -0.98333E-05 -0.73622E-05 84 0.122E-02
96 F= -.54590859E+02 E0= -.54117464E+02 d E =-.124972E-01
BRION: g(F)= 0.935E+00 g(S)= 0.000E+00 retain N= 15 mean eig=25.78
eig: 146.356146.356 20.849 20.849 14.774 14.774 5.712 5.712 3.721 3.721
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.541523871077E+02 0.43846E+00 -0.24493E+02 132 0.545E+01 0.767E+00
DAV: 2 -0.827014085297E+02 -0.28549E+02 -0.10976E+02 201 0.124E+01 0.509E+01
DAV: 3 -0.634689673041E+02 0.19232E+02 -0.32155E+01 195 0.663E+00 0.410E+01
DAV: 4 -0.606370750545E+02 0.28319E+01 -0.44902E+01 192 0.569E+00 0.296E+01
DAV: 5 -0.561506880152E+02 0.44864E+01 -0.20366E+01 165 0.580E+00 0.319E+01
DAV: 6 -0.546616486269E+02 0.14890E+01 -0.11779E+01 201 0.367E+00 0.212E+01
DAV: 7 -0.540996697385E+02 0.56198E+00 -0.26297E+00 210 0.166E+00 0.168E+01
DAV: 8 -0.540175318315E+02 0.82138E-01 -0.29747E+00 201 0.220E+00 0.127E+01
DAV: 9 -0.544183096673E+02 -0.40078E+00 -0.25180E+00 219 0.120E+00 0.177E+01
DAV: 10 -0.549039468374E+02 -0.48564E+00 -0.45342E+00 192 0.265E+00 0.188E+01
DAV: 11 -0.547296533235E+02 0.17429E+00 -0.32940E+00 228 0.149E+00 0.197E+01
DAV: 12 -0.544077608192E+02 0.32189E+00 -0.29202E+00 198 0.144E+00 0.129E+01
DAV: 13 -0.543261918685E+02 0.81569E-01 -0.14529E+00 228 0.964E-01 0.797E+00
DAV: 14 -0.544309131635E+02 -0.10472E+00 -0.14136E+00 216 0.891E-01 0.816E+00
DAV: 15 -0.543860867940E+02 0.44826E-01 -0.15337E+00 219 0.698E-01 0.722E+00
DAV: 16 -0.544806600254E+02 -0.94573E-01 -0.13688E+00 195 0.101E+00 0.936E+00
DAV: 17 -0.543667067094E+02 0.11395E+00 -0.14263E+00 219 0.729E-01 0.657E+00
DAV: 18 -0.543298101002E+02 0.36897E-01 -0.57479E-01 192 0.727E-01 0.449E+00
DAV: 19 -0.543293673595E+02 0.44274E-03 -0.43670E-01 228 0.380E-01 0.347E+00
DAV: 20 -0.543544656292E+02 -0.25098E-01 -0.24577E-01 201 0.429E-01 0.498E+00
DAV: 21 -0.543585737006E+02 -0.41081E-02 -0.31088E-01 237 0.320E-01 0.535E+00
DAV: 22 -0.543448155263E+02 0.13758E-01 -0.22939E-01 210 0.384E-01 0.413E+00
DAV: 23 -0.543592633788E+02 -0.14448E-01 -0.26667E-01 228 0.320E-01 0.490E+00
DAV: 24 -0.543328986023E+02 0.26365E-01 -0.19034E-01 201 0.361E-01 0.399E+00
DAV: 25 -0.543412089254E+02 -0.83103E-02 -0.16137E-01 219 0.307E-01 0.342E+00
DAV: 26 -0.543351356746E+02 0.60733E-02 -0.74241E-02 210 0.282E-01 0.159E+00
DAV: 27 -0.543460962206E+02 -0.10961E-01 -0.72077E-02 228 0.194E-01 0.216E+00
DAV: 28 -0.543407369078E+02 0.53593E-02 -0.74112E-02 210 0.247E-01 0.121E+00
DAV: 29 -0.543440864167E+02 -0.33495E-02 -0.42360E-02 228 0.153E-01 0.137E+00
DAV: 30 -0.543444392683E+02 -0.35285E-03 -0.27453E-02 210 0.165E-01 0.998E-01
DAV: 31 -0.543452284236E+02 -0.78916E-03 -0.14083E-02 219 0.999E-02 0.909E-01
DAV: 32 -0.543467428854E+02 -0.15145E-02 -0.14418E-02 219 0.774E-02 0.859E-01
DAV: 33 -0.543477810548E+02 -0.10382E-02 -0.12894E-02 228 0.727E-02 0.910E-01
DAV: 34 -0.543495261355E+02 -0.17451E-02 -0.11256E-02 228 0.667E-02 0.101E+00
DAV: 35 -0.543501345615E+02 -0.60843E-03 -0.10816E-02 210 0.831E-02 0.843E-01
DAV: 36 -0.543523069651E+02 -0.21724E-02 -0.11696E-02 228 0.770E-02 0.871E-01
DAV: 37 -0.543539464556E+02 -0.16395E-02 -0.18126E-02 210 0.106E-01 0.855E-01
DAV: 38 -0.543534979944E+02 0.44846E-03 -0.14934E-02 237 0.106E-01 0.734E-01
DAV: 39 -0.543538034379E+02 -0.30544E-03 -0.62358E-03 162 0.860E-02 0.617E-01
DAV: 40 -0.543545010913E+02 -0.69765E-03 -0.48421E-03 210 0.307E-02 0.559E-01
DAV: 41 -0.543548152481E+02 -0.31416E-03 -0.27734E-03 189 0.409E-02 0.530E-01
DAV: 42 -0.543551051235E+02 -0.28988E-03 -0.15579E-03 183 0.158E-02 0.517E-01
DAV: 43 -0.543554334677E+02 -0.32834E-03 -0.15889E-03 219 0.308E-02 0.342E-01
DAV: 44 -0.543564544213E+02 -0.10210E-02 -0.19018E-03 228 0.456E-02 0.286E-01
DAV: 45 -0.543569393368E+02 -0.48492E-03 -0.98929E-04 192 0.493E-02 0.343E-01
DAV: 46 -0.543569549732E+02 -0.15636E-04 -0.86954E-04 192 0.244E-02 0.241E-01
DAV: 47 -0.543571097270E+02 -0.15475E-03 -0.43207E-04 165 0.283E-02 0.155E-01
DAV: 48 -0.543572767892E+02 -0.16706E-03 -0.26679E-04 129 0.146E-02 0.179E-01
DAV: 49 -0.543573315066E+02 -0.54717E-04 -0.19435E-04 102 0.125E-02 0.120E-01
DAV: 50 -0.543575264092E+02 -0.19490E-03 -0.22422E-04 165 0.110E-02 0.874E-02
DAV: 51 -0.543576458371E+02 -0.11943E-03 -0.14576E-04 120 0.134E-02 0.102E-01
DAV: 52 -0.543576696532E+02 -0.23816E-04 -0.16987E-04 129 0.889E-03 0.390E-02
DAV: 53 -0.543577391247E+02 -0.69472E-04 -0.99213E-05 93 0.969E-03 0.503E-02
DAV: 54 -0.543577894403E+02 -0.50316E-04 -0.10202E-04 102 0.580E-03 0.355E-02
DAV: 55 -0.543578358415E+02 -0.46401E-04 -0.85061E-05 93 0.706E-03 0.214E-02
DAV: 56 -0.543578889980E+02 -0.53157E-04 -0.87894E-05 129 0.597E-03 0.177E-02
DAV: 57 -0.543578911181E+02 -0.21201E-05 -0.71420E-05 102 0.564E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
97 F= -.54357891E+02 E0= -.53886071E+02 d E =0.232968E+00
BRION: g(F)= 0.120E+01 g(S)= 0.000E+00 retain N= 15 mean eig=21.86
eig: 106.592106.592 28.675 28.675 17.310 17.310 7.695 6.337 2.750 2.637
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.542610222592E+02 0.96867E-01 -0.49709E+01 132 0.250E+01 0.213E+00
DAV: 2 -0.574345277795E+02 -0.31735E+01 -0.53557E+00 186 0.435E+00 0.213E+01
DAV: 3 -0.559911372939E+02 0.14434E+01 -0.35943E+00 207 0.199E+00 0.320E+01
DAV: 4 -0.542114235817E+02 0.17797E+01 -0.10328E+00 219 0.106E+00 0.478E+00
DAV: 5 -0.544624820534E+02 -0.25106E+00 -0.82053E-01 219 0.847E-01 0.144E+01
DAV: 6 -0.544196840785E+02 0.42798E-01 -0.92098E-01 198 0.727E-01 0.108E+01
DAV: 7 -0.544112777403E+02 0.84063E-02 -0.78713E-01 228 0.658E-01 0.969E+00
DAV: 8 -0.544734752058E+02 -0.62197E-01 -0.12952E+00 180 0.749E-01 0.149E+01
DAV: 9 -0.543346700451E+02 0.13881E+00 -0.77923E-01 228 0.471E-01 0.565E+00
DAV: 10 -0.543835099441E+02 -0.48840E-01 -0.41385E-01 228 0.462E-01 0.553E+00
DAV: 11 -0.543650273562E+02 0.18483E-01 -0.34463E-01 225 0.501E-01 0.419E+00
DAV: 12 -0.543489704415E+02 0.16057E-01 -0.20641E-01 192 0.394E-01 0.352E+00
DAV: 13 -0.543538192868E+02 -0.48488E-02 -0.17296E-01 228 0.315E-01 0.330E+00
DAV: 14 -0.543568179335E+02 -0.29986E-02 -0.13518E-01 225 0.321E-01 0.336E+00
DAV: 15 -0.543455803987E+02 0.11238E-01 -0.13163E-01 228 0.289E-01 0.241E+00
DAV: 16 -0.543473618489E+02 -0.17815E-02 -0.12007E-01 219 0.225E-01 0.232E+00
DAV: 17 -0.543495337092E+02 -0.21719E-02 -0.13186E-01 228 0.202E-01 0.216E+00
DAV: 18 -0.543391845642E+02 0.10349E-01 -0.69258E-02 198 0.208E-01 0.870E-01
DAV: 19 -0.543433012068E+02 -0.41166E-02 -0.26417E-02 246 0.151E-01 0.111E+00
DAV: 20 -0.543435082764E+02 -0.20707E-03 -0.32581E-02 225 0.152E-01 0.114E+00
DAV: 21 -0.543411493159E+02 0.23590E-02 -0.16344E-02 192 0.135E-01 0.755E-01
DAV: 22 -0.543424146024E+02 -0.12653E-02 -0.11404E-02 225 0.934E-02 0.761E-01
DAV: 23 -0.543430658521E+02 -0.65125E-03 -0.11315E-02 219 0.917E-02 0.789E-01
DAV: 24 -0.543415625841E+02 0.15033E-02 -0.82064E-03 201 0.749E-02 0.374E-01
DAV: 25 -0.543417795698E+02 -0.21699E-03 -0.30699E-03 228 0.539E-02 0.244E-01
DAV: 26 -0.543420513623E+02 -0.27179E-03 -0.19318E-03 189 0.452E-02 0.311E-01
DAV: 27 -0.543418720951E+02 0.17927E-03 -0.14685E-03 228 0.269E-02 0.258E-01
DAV: 28 -0.543418931475E+02 -0.21052E-04 -0.72687E-04 189 0.286E-02 0.148E-01
DAV: 29 -0.543419565912E+02 -0.63444E-04 -0.61470E-04 183 0.208E-02 0.140E-01
DAV: 30 -0.543419645891E+02 -0.79978E-05 -0.31614E-04 165 0.193E-02 0.110E-01
DAV: 31 -0.543419963986E+02 -0.31810E-04 -0.19022E-04 147 0.131E-02 0.975E-02
DAV: 32 -0.543420087821E+02 -0.12383E-04 -0.21952E-04 147 0.118E-02 0.890E-02
DAV: 33 -0.543420113321E+02 -0.25500E-05 -0.10449E-04 93 0.994E-03 0.676E-02
DAV: 34 -0.543420368720E+02 -0.25540E-04 -0.78210E-05 75 0.663E-03 0.500E-02
DAV: 35 -0.543420463331E+02 -0.94611E-05 -0.72695E-05 75 0.694E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
98 F= -.54342046E+02 E0= -.53863382E+02 d E =0.158448E-01
BRION: g(F)= 0.109E+01 g(S)= 0.000E+00 retain N= 15 mean eig=17.87
eig: 70.680 70.680 32.421 32.421 21.344 21.344 4.681 4.681 1.179 1.179
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.544601257286E+02 -0.11809E+00 -0.71371E+01 132 0.303E+01 0.399E+00
DAV: 2 -0.669570460593E+02 -0.12497E+02 -0.18613E+01 228 0.621E+00 0.486E+01
DAV: 3 -0.590501465608E+02 0.79069E+01 -0.60346E+00 180 0.332E+00 0.279E+01
DAV: 4 -0.560097736430E+02 0.30404E+01 -0.76282E+00 228 0.253E+00 0.306E+01
DAV: 5 -0.549965847652E+02 0.10132E+01 -0.41575E+00 225 0.165E+00 0.200E+01
DAV: 6 -0.550173736595E+02 -0.20789E-01 -0.38305E+00 234 0.175E+00 0.188E+01
DAV: 7 -0.551852808802E+02 -0.16791E+00 -0.25400E+00 219 0.155E+00 0.239E+01
DAV: 8 -0.549365278717E+02 0.24875E+00 -0.20976E+00 210 0.152E+00 0.202E+01
DAV: 9 -0.546281022053E+02 0.30843E+00 -0.11415E+00 204 0.107E+00 0.136E+01
DAV: 10 -0.546209130293E+02 0.71892E-02 -0.10406E+00 228 0.773E-01 0.105E+01
DAV: 11 -0.545564110873E+02 0.64502E-01 -0.99041E-01 225 0.753E-01 0.802E+00
DAV: 12 -0.544835999790E+02 0.72811E-01 -0.47065E-01 216 0.550E-01 0.410E+00
DAV: 13 -0.546283170308E+02 -0.14472E+00 -0.70571E-01 228 0.478E-01 0.804E+00
DAV: 14 -0.545272413141E+02 0.10108E+00 -0.71611E-01 225 0.588E-01 0.520E+00
DAV: 15 -0.545163911841E+02 0.10850E-01 -0.47126E-01 186 0.576E-01 0.541E+00
DAV: 16 -0.544978225411E+02 0.18569E-01 -0.28657E-01 237 0.378E-01 0.381E+00
DAV: 17 -0.544994600026E+02 -0.16375E-02 -0.22399E-01 210 0.368E-01 0.354E+00
DAV: 18 -0.544856637485E+02 0.13796E-01 -0.22032E-01 237 0.277E-01 0.258E+00
DAV: 19 -0.544870741927E+02 -0.14104E-02 -0.55604E-02 198 0.256E-01 0.197E+00
DAV: 20 -0.544894080538E+02 -0.23339E-02 -0.88274E-02 228 0.189E-01 0.188E+00
DAV: 21 -0.544866856698E+02 0.27224E-02 -0.62075E-02 234 0.216E-01 0.206E+00
DAV: 22 -0.544854737986E+02 0.12119E-02 -0.54659E-02 228 0.182E-01 0.184E+00
DAV: 23 -0.544846113958E+02 0.86240E-03 -0.26951E-02 201 0.188E-01 0.140E+00
DAV: 24 -0.544846162858E+02 -0.48900E-05 -0.19874E-02 228 0.120E-01 0.871E-01
DAV: 25 -0.544844478275E+02 0.16846E-03 -0.12150E-02 216 0.909E-02 0.588E-01
DAV: 26 -0.544836977941E+02 0.75003E-03 -0.53662E-03 210 0.762E-02 0.363E-01
DAV: 27 -0.544843211398E+02 -0.62335E-03 -0.26117E-03 225 0.530E-02 0.460E-01
DAV: 28 -0.544841738542E+02 0.14729E-03 -0.21637E-03 210 0.477E-02 0.348E-01
DAV: 29 -0.544847408257E+02 -0.56697E-03 -0.19832E-03 198 0.351E-02 0.323E-01
DAV: 30 -0.544846450397E+02 0.95786E-04 -0.13258E-03 201 0.331E-02 0.204E-01
DAV: 31 -0.544847124783E+02 -0.67439E-04 -0.33061E-04 183 0.234E-02 0.193E-01
DAV: 32 -0.544847179937E+02 -0.55154E-05 -0.36650E-04 174 0.145E-02 0.943E-02
DAV: 33 -0.544847676459E+02 -0.49652E-04 -0.13619E-04 129 0.130E-02 0.619E-02
DAV: 34 -0.544848540624E+02 -0.86417E-04 -0.10148E-04 138 0.982E-03 0.111E-01
DAV: 35 -0.544848930794E+02 -0.39017E-04 -0.12659E-04 129 0.872E-03 0.130E-01
DAV: 36 -0.544850234540E+02 -0.13037E-03 -0.12850E-04 138 0.116E-02 0.142E-01
DAV: 37 -0.544850270235E+02 -0.35695E-05 -0.62205E-05 102 0.959E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
99 F= -.54485027E+02 E0= -.54002515E+02 d E =-.142981E+00
BRION: g(F)= 0.850E+00 g(S)= 0.000E+00 retain N= 15 mean eig=19.41
eig: 90.475 90.475 26.581 26.581 18.257 18.257 6.003 6.003 2.113 2.113
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.543451559669E+02 0.13987E+00 -0.41366E+01 132 0.216E+01 0.335E+00
DAV: 2 -0.634450252933E+02 -0.90999E+01 -0.23745E+01 228 0.472E+00 0.445E+01
DAV: 3 -0.605003122853E+02 0.29447E+01 -0.43141E+00 207 0.270E+00 0.316E+01
DAV: 4 -0.572656981310E+02 0.32346E+01 -0.36494E+00 189 0.221E+00 0.275E+01
DAV: 5 -0.554259107718E+02 0.18398E+01 -0.38496E+00 192 0.152E+00 0.200E+01
DAV: 6 -0.544473396415E+02 0.97857E+00 -0.10829E+00 219 0.104E+00 0.883E+00
DAV: 7 -0.543882759279E+02 0.59064E-01 -0.79955E-01 216 0.660E-01 0.948E+00
DAV: 8 -0.544025372038E+02 -0.14261E-01 -0.88121E-01 237 0.707E-01 0.118E+01
DAV: 9 -0.543478049579E+02 0.54732E-01 -0.10823E+00 198 0.868E-01 0.105E+01
DAV: 10 -0.542618058807E+02 0.85999E-01 -0.42035E-01 228 0.572E-01 0.408E+00
DAV: 11 -0.543710511867E+02 -0.10925E+00 -0.51597E-01 198 0.718E-01 0.627E+00
DAV: 12 -0.544652886481E+02 -0.94237E-01 -0.82451E-01 237 0.561E-01 0.665E+00
DAV: 13 -0.543841570105E+02 0.81132E-01 -0.50093E-01 189 0.715E-01 0.443E+00
DAV: 14 -0.544227545618E+02 -0.38598E-01 -0.60068E-01 228 0.454E-01 0.497E+00
DAV: 15 -0.543926735526E+02 0.30081E-01 -0.45782E-01 189 0.551E-01 0.345E+00
DAV: 16 -0.543908879109E+02 0.17856E-02 -0.29714E-01 228 0.314E-01 0.309E+00
DAV: 17 -0.544034713237E+02 -0.12583E-01 -0.22876E-01 192 0.374E-01 0.383E+00
DAV: 18 -0.543803102915E+02 0.23161E-01 -0.93628E-02 228 0.235E-01 0.221E+00
DAV: 19 -0.543824286749E+02 -0.21184E-02 -0.36883E-02 225 0.188E-01 0.190E+00
DAV: 20 -0.543841803273E+02 -0.17517E-02 -0.36912E-02 219 0.147E-01 0.179E+00
DAV: 21 -0.543814489542E+02 0.27314E-02 -0.30001E-02 216 0.139E-01 0.166E+00
DAV: 22 -0.543810208971E+02 0.42806E-03 -0.20808E-02 228 0.121E-01 0.125E+00
DAV: 23 -0.543827403765E+02 -0.17195E-02 -0.25340E-02 219 0.104E-01 0.130E+00
DAV: 24 -0.543825888537E+02 0.15152E-03 -0.33988E-02 219 0.116E-01 0.102E+00
DAV: 25 -0.543828171073E+02 -0.22825E-03 -0.23178E-02 228 0.115E-01 0.106E+00
DAV: 26 -0.543837536430E+02 -0.93654E-03 -0.13029E-02 198 0.113E-01 0.146E+00
DAV: 27 -0.543824158396E+02 0.13378E-02 -0.39099E-03 210 0.790E-02 0.122E+00
DAV: 28 -0.543821363149E+02 0.27952E-03 -0.24822E-03 189 0.546E-02 0.107E+00
DAV: 29 -0.543821547845E+02 -0.18470E-04 -0.75528E-04 210 0.306E-02 0.958E-01
DAV: 30 -0.543815936311E+02 0.56115E-03 -0.13914E-03 189 0.358E-02 0.644E-01
DAV: 31 -0.543817200033E+02 -0.12637E-03 -0.17905E-03 219 0.338E-02 0.401E-01
DAV: 32 -0.543819361857E+02 -0.21618E-03 -0.14233E-03 228 0.423E-02 0.402E-01
DAV: 33 -0.543819790271E+02 -0.42841E-04 -0.11490E-03 207 0.343E-02 0.422E-01
DAV: 34 -0.543821077124E+02 -0.12869E-03 -0.15571E-03 219 0.389E-02 0.605E-01
DAV: 35 -0.543817061431E+02 0.40157E-03 -0.74705E-04 189 0.428E-02 0.522E-01
DAV: 36 -0.543815758266E+02 0.13032E-03 -0.95600E-04 192 0.232E-02 0.333E-01
DAV: 37 -0.543818741685E+02 -0.29834E-03 -0.32939E-04 171 0.324E-02 0.265E-01
DAV: 38 -0.543820193903E+02 -0.14522E-03 -0.52881E-04 174 0.212E-02 0.362E-01
DAV: 39 -0.543821287251E+02 -0.10933E-03 -0.37928E-04 201 0.271E-02 0.352E-01
DAV: 40 -0.543822126717E+02 -0.83947E-04 -0.18003E-04 144 0.225E-02 0.346E-01
DAV: 41 -0.543821220430E+02 0.90629E-04 -0.28548E-04 102 0.145E-02 0.138E-01
DAV: 42 -0.543822997810E+02 -0.17774E-03 -0.13240E-04 174 0.171E-02 0.737E-02
DAV: 43 -0.543823827266E+02 -0.82946E-04 -0.53553E-05 147 0.142E-02 0.754E-02
DAV: 44 -0.543824020499E+02 -0.19323E-04 -0.80653E-06 75 0.817E-03 0.771E-02
DAV: 45 -0.543824120840E+02 -0.10034E-04 -0.26090E-05 93 0.492E-03 0.519E-02
DAV: 46 -0.543824226102E+02 -0.10526E-04 -0.62849E-06 66 0.441E-03 0.572E-02
DAV: 47 -0.543824274167E+02 -0.48066E-05 -0.32863E-05 93 0.407E-03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file INCAR to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended to include |
| a few unoccupied bands to accelerate the convergence of |
| molecular-dynamics runs (even for insulators or semiconductors), |
| since the presence of unoccupied bands improves wavefunction |
| prediction and helps to suppress 'band-crossings'. |
| |
-----------------------------------------------------------------------------
100 F= -.54382427E+02 E0= -.53901312E+02 d E =0.102600E+00
BRION: g(F)= 0.108E+01 g(S)= 0.000E+00 retain N= 15 mean eig=15.65
eig: 58.763 58.763 21.582 20.463 20.463 20.101 20.101 3.516 3.516 2.729