Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
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 C H O N F
POSCAR found : 5 types and 235 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 90 x 90 x 96...
creating 32 CUFFT plans with grid size 90 x 90 x 96...
creating 32 CUFFT plans with grid size 90 x 90 x 96...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.525770918259E+04 0.52577E+04 -0.40837E+05 9231 0.118E+03
DAV: 2 -0.115396602290E+04 -0.64117E+04 -0.61875E+04 11307 0.317E+02
DAV: 3 -0.167829480403E+04 -0.52433E+03 -0.51895E+03 10542 0.965E+01
DAV: 4 -0.169013911789E+04 -0.11844E+02 -0.11797E+02 11019 0.151E+01
DAV: 5 -0.169048718086E+04 -0.34806E+00 -0.34760E+00 11109 0.242E+00 0.670E+01
DAV: 6 -0.158892745544E+04 0.10156E+03 -0.21424E+02 10263 0.214E+01 0.358E+01
DAV: 7 -0.157505671410E+04 0.13871E+02 -0.86838E+01 10767 0.127E+01 0.183E+01
DAV: 8 -0.157177332444E+04 0.32834E+01 -0.13951E+01 11172 0.659E+00 0.803E+00
DAV: 9 -0.157289465393E+04 -0.11213E+01 -0.18582E+01 10704 0.358E+00 0.909E+00
DAV: 10 -0.157174911962E+04 0.11455E+01 -0.13115E+01 11793 0.244E+00 0.313E+00
DAV: 11 -0.157164083794E+04 0.10828E+00 -0.43843E-01 10326 0.108E+00 0.203E+00
DAV: 12 -0.157156741853E+04 0.73419E-01 -0.11671E-01 11460 0.591E-01 0.130E+00
DAV: 13 -0.157171267611E+04 -0.14526E+00 -0.19956E+00 10785 0.478E-01 0.657E+00
DAV: 14 -0.157154022460E+04 0.17245E+00 -0.24147E-01 9876 0.306E-01 0.302E+00
DAV: 15 -0.157155175285E+04 -0.11528E-01 -0.47585E-01 10821 0.243E-01 0.117E+00
DAV: 16 -0.157157731262E+04 -0.25560E-01 -0.17713E-02 9750 0.182E-01 0.143E+00
DAV: 17 -0.157157947448E+04 -0.21619E-02 -0.32721E-03 10812 0.946E-02 0.152E+00
DAV: 18 -0.157156581996E+04 0.13655E-01 -0.10593E-02 12063 0.888E-02 0.123E+00
DAV: 19 -0.157155816069E+04 0.76593E-02 -0.50393E-02 12261 0.105E-01 0.142E-01
DAV: 20 -0.157156052931E+04 -0.23686E-02 -0.12011E-03 9885 0.631E-02 0.817E-02
DAV: 21 -0.157156057963E+04 -0.50316E-04 -0.11532E-03 10686 0.301E-02 0.153E-01
DAV: 22 -0.157156051341E+04 0.66217E-04 -0.57140E-04 10398 0.186E-02 0.145E-02
DAV: 23 -0.157156057148E+04 -0.58068E-04 -0.47096E-04 9003 0.117E-02 0.145E-01
DAV: 24 -0.157156050601E+04 0.65468E-04 -0.67382E-04 6546 0.922E-03 0.356E-02
DAV: 25 -0.157156053095E+04 -0.24937E-04 -0.72656E-06 6024 0.532E-03 0.335E-02
DAV: 26 -0.157156052802E+04 0.29213E-05 -0.55573E-05 5421 0.298E-03
1 F= -.15715605E+04 E0= -.15715605E+04 d E =0.000000E+00
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Linear response in principle supports LREAL = Auto (or |
| LREAL=.TRUE.). However, in some cases we have found that the |
| real-space projection is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting |
| LREAL=.FALSE. |
| |
-----------------------------------------------------------------------------
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.157156052854E+04 -0.51690E-06 -0.69849E-06 10254 0.189E-03
DAV: 2 -0.157156052855E+04 -0.74360E-08 -0.74357E-08 7491 0.398E-04
DAV: 3 -0.157156052855E+04 -0.77125E-09 -0.78581E-09 5628 0.124E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.404716647908E+04 -0.40472E+04 -0.11916E+03 23930 0.110E+02
RMM: 2 -0.328312178967E+04 0.76404E+03 -0.51343E+02 15480 0.288E+01
RMM: 3 -0.329076874768E+04 -0.76470E+01 -0.20496E+01 15734 0.503E+00
RMM: 4 -0.329134811132E+04 -0.57936E+00 -0.10111E+00 16314 0.110E+00
RMM: 5 -0.329137503475E+04 -0.26923E-01 -0.93299E-02 16288 0.277E-01
RMM: 6 -0.329137804307E+04 -0.30083E-02 -0.70316E-03 16756 0.756E-02
RMM: 7 -0.329137828138E+04 -0.23832E-03 -0.15927E-03 17543 0.291E-02
RMM: 8 -0.329137830725E+04 -0.25869E-04 -0.28009E-04 18531 0.190E-02
RMM: 9 -0.329137830822E+04 -0.96816E-06 -0.94634E-04 18737 0.172E-02
RMM: 10 -0.329137830930E+04 -0.10823E-05 -0.11629E-03 18921 0.170E-02
RMM: 11 -0.329137831175E+04 -0.24435E-05 -0.14195E-03 19450 0.169E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.416560121640E+04 -0.41656E+04 -0.19591E+03 24521 0.111E+02
RMM: 2 -0.328248267225E+04 0.88312E+03 -0.54369E+02 15504 0.298E+01
RMM: 3 -0.329086822269E+04 -0.83856E+01 -0.23127E+01 15815 0.528E+00
RMM: 4 -0.329152088596E+04 -0.65266E+00 -0.11112E+00 16292 0.114E+00
RMM: 5 -0.329155054757E+04 -0.29662E-01 -0.10549E-01 16324 0.289E-01
RMM: 6 -0.329155416119E+04 -0.36136E-02 -0.85762E-03 16760 0.787E-02
RMM: 7 -0.329155442789E+04 -0.26671E-03 -0.24717E-03 17575 0.304E-02
RMM: 8 -0.329155445720E+04 -0.29308E-04 -0.13673E-03 18524 0.199E-02
RMM: 9 -0.329155446061E+04 -0.34078E-05 -0.17711E-03 18778 0.181E-02
RMM: 10 -0.329155446164E+04 -0.10293E-05 -0.16182E-03 18934 0.178E-02
RMM: 11 -0.329155447018E+04 -0.85412E-05 -0.18018E-03 19467 0.178E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.423514928546E+04 -0.42351E+04 -0.24844E+03 24684 0.111E+02
RMM: 2 -0.328376197270E+04 0.95139E+03 -0.58161E+02 15445 0.308E+01
RMM: 3 -0.329298648912E+04 -0.92245E+01 -0.25778E+01 15783 0.548E+00
RMM: 4 -0.329372741416E+04 -0.74093E+00 -0.12084E+00 16319 0.117E+00
RMM: 5 -0.329375951154E+04 -0.32097E-01 -0.11351E-01 16277 0.294E-01
RMM: 6 -0.329376327170E+04 -0.37602E-02 -0.86240E-03 16719 0.793E-02
RMM: 7 -0.329376353583E+04 -0.26414E-03 -0.23680E-03 17578 0.304E-02
RMM: 8 -0.329376357586E+04 -0.40022E-04 -0.14230E-03 18512 0.198E-02
RMM: 9 -0.329376357776E+04 -0.19063E-05 -0.15737E-03 18772 0.180E-02
RMM: 10 -0.329376358443E+04 -0.66625E-05 -0.16470E-03 18931 0.177E-02
RMM: 11 -0.329376358312E+04 0.13065E-05 -0.17200E-03 19480 0.176E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151276514558E+02 -0.15128E+02 -0.65369E+01 17479 0.403E+00
RMM: 2 -0.213778369134E+02 -0.62502E+01 -0.61801E-01 15322 0.898E-01
RMM: 3 -0.213914042122E+02 -0.13567E-01 -0.24398E-02 15874 0.135E-01
RMM: 4 -0.213922618034E+02 -0.85759E-03 -0.13296E-03 16032 0.303E-02
RMM: 5 -0.213923088695E+02 -0.47066E-04 -0.13965E-04 15418 0.771E-03
RMM: 6 -0.213923125741E+02 -0.37047E-05 -0.14018E-05 14095 0.241E-03
change of polarisation eV/A/(eV/A) component 1 : 42.785 4.042 60.436
dielectric tensor component 1 : 4.089 0.292 4.364
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.149593709424E+02 -0.14959E+02 -0.63244E+01 17585 0.408E+00
RMM: 2 -0.183213407965E+02 -0.33620E+01 -0.62947E-01 15265 0.909E-01
RMM: 3 -0.183336771567E+02 -0.12336E-01 -0.23167E-02 15845 0.135E-01
RMM: 4 -0.183344845067E+02 -0.80735E-03 -0.12473E-03 16041 0.305E-02
RMM: 5 -0.183345330584E+02 -0.48552E-04 -0.11936E-04 15391 0.771E-03
RMM: 6 -0.183345375013E+02 -0.44428E-05 -0.12562E-05 14076 0.245E-03
change of polarisation eV/A/(eV/A) component 2 : 4.042 36.669 -3.408
dielectric tensor component 2 : 0.292 3.648 -0.246
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.228362023016E+02 -0.22836E+02 -0.12833E+02 17511 0.427E+00
RMM: 2 -0.262728043875E+03 -0.23989E+03 -0.97119E-01 15291 0.940E-01
RMM: 3 -0.262744345215E+03 -0.16301E-01 -0.70881E-02 15834 0.143E-01
RMM: 4 -0.262743224296E+03 0.11209E-02 -0.15219E-02 16081 0.325E-02
RMM: 5 -0.262742421181E+03 0.80311E-03 -0.47931E-03 15292 0.834E-03
RMM: 6 -0.262742123635E+03 0.29755E-03 -0.15778E-03 14056 0.265E-03
RMM: 7 -0.262742002560E+03 0.12108E-03 -0.34799E-04 13188 0.131E-03
RMM: 8 -0.262741976705E+03 0.25854E-04 -0.78491E-05 13061 0.105E-03
RMM: 9 -0.262741975101E+03 0.16044E-05 -0.80519E-05 13068 0.100E-03
change of polarisation eV/A/(eV/A) component 3 : 60.436 -3.408 525.484
dielectric tensor component 3 : 4.364 -0.246 38.945
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151276514558E+02 -0.15128E+02 -0.65369E+01 17479 0.403E+00
RMM: 2 -0.213778369134E+02 -0.62502E+01 -0.61801E-01 15322 0.898E-01 0.388E+01
RMM: 3 -0.155779043759E+04 -0.15364E+04 -0.12041E+02 15899 0.888E+00 0.853E+02
RMM: 4 0.292273096184E+03 0.18501E+04 -0.21536E+02 16598 0.147E+01 0.490E+01
RMM: 5 -0.423831471053E+01 -0.29651E+03 -0.53011E+01 14256 0.913E+00 0.115E+01
RMM: 6 -0.124081943647E+02 -0.81699E+01 -0.89052E+00 14559 0.372E+00 0.310E+00
RMM: 7 -0.120299573605E+02 0.37824E+00 -0.80654E-01 15371 0.811E-01 0.273E+00
RMM: 8 -0.119908326886E+02 0.39125E-01 -0.45677E-01 15973 0.205E-01 0.479E-01
RMM: 9 -0.119624979212E+02 0.28335E-01 -0.32898E-01 15634 0.149E-01 0.139E-01
RMM: 10 -0.119499279006E+02 0.12570E-01 -0.25672E-01 16234 0.612E-02 0.778E-02
RMM: 11 -0.119516056913E+02 -0.16778E-02 -0.23921E-01 16485 0.255E-02 0.305E-02
RMM: 12 -0.119548767256E+02 -0.32710E-02 -0.25835E-01 17032 0.135E-02 0.177E-02
RMM: 13 -0.119549211118E+02 -0.44386E-04 -0.25536E-01 17243 0.976E-03 0.643E-03
RMM: 14 -0.119504692042E+02 0.44519E-02 -0.20796E-01 17938 0.793E-03 0.303E-03
RMM: 15 -0.119497436122E+02 0.72559E-03 -0.19952E-01 18533 0.684E-03 0.210E-03
RMM: 16 -0.119524470292E+02 -0.27034E-02 -0.22662E-01 18145 0.644E-03 0.769E-04
RMM: 17 -0.119549640615E+02 -0.25170E-02 -0.25118E-01 17977 0.639E-03 0.338E-04
RMM: 18 -0.119558319634E+02 -0.86790E-03 -0.25998E-01 17838 0.636E-03 0.199E-04
RMM: 19 -0.119541121259E+02 0.17198E-02 -0.24236E-01 17939 0.635E-03 0.869E-05
RMM: 20 -0.119539127611E+02 0.19936E-03 -0.24062E-01 18061 0.634E-03 0.578E-05
RMM: 21 -0.119548863922E+02 -0.97363E-03 -0.25056E-01 18180 0.634E-03 0.423E-05
RMM: 22 -0.119542276391E+02 0.65875E-03 -0.24403E-01 18337 0.634E-03 0.363E-05
RMM: 23 -0.119532858420E+02 0.94180E-03 -0.23457E-01 18427 0.634E-03 0.287E-05
RMM: 24 -0.119550119094E+02 -0.17261E-02 -0.25228E-01 18523 0.634E-03 0.274E-05
RMM: 25 -0.119539057167E+02 0.11062E-02 -0.24100E-01 18630 0.634E-03 0.237E-05
RMM: 26 -0.119538486381E+02 0.57079E-04 -0.24025E-01 18696 0.633E-03 0.220E-05
RMM: 27 -0.119523197619E+02 0.15289E-02 -0.22480E-01 18743 0.633E-03 0.201E-05
RMM: 28 -0.119523144945E+02 0.52674E-05 -0.22484E-01 18782 0.633E-03 0.211E-05
change of polarisation eV/A/(eV/A) component 1 : 25.628 1.785 4.705
dielectric tensor component 1 : 2.851 0.129 0.340
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.149593709424E+02 -0.14959E+02 -0.63244E+01 17585 0.408E+00
RMM: 2 -0.183213407965E+02 -0.33620E+01 -0.62947E-01 15265 0.909E-01 0.101E+01
RMM: 3 -0.257079157877E+02 -0.73866E+01 -0.96786E+00 15776 0.279E+00 0.732E+01
RMM: 4 -0.126948140036E+02 0.13013E+02 -0.14862E+00 15281 0.205E+00 0.204E+01
RMM: 5 -0.135723670115E+02 -0.87755E+00 -0.14788E+00 15493 0.208E+00 0.386E+00
RMM: 6 -0.130229375151E+02 0.54943E+00 -0.79813E-01 15923 0.646E-01 0.839E-01
RMM: 7 -0.129048949226E+02 0.11804E+00 -0.44499E-01 15877 0.240E-01 0.505E-01
RMM: 8 -0.128588827755E+02 0.46012E-01 -0.43679E-01 15926 0.134E-01 0.185E-01
RMM: 9 -0.128470096523E+02 0.11873E-01 -0.43762E-01 16298 0.657E-02 0.921E-02
RMM: 10 -0.128541530373E+02 -0.71434E-02 -0.48118E-01 16361 0.386E-02 0.487E-02
RMM: 11 -0.128671149069E+02 -0.12962E-01 -0.60062E-01 16980 0.193E-02 0.232E-02
RMM: 12 -0.128682345859E+02 -0.11197E-02 -0.60699E-01 17157 0.149E-02 0.180E-02
RMM: 13 -0.128743613885E+02 -0.61268E-02 -0.66377E-01 18134 0.108E-02 0.504E-03
RMM: 14 -0.128680816136E+02 0.62798E-02 -0.59756E-01 18333 0.977E-03 0.249E-03
RMM: 15 -0.128619345068E+02 0.61471E-02 -0.53805E-01 18951 0.897E-03 0.113E-03
RMM: 16 -0.128527648832E+02 0.91696E-02 -0.44699E-01 18769 0.877E-03 0.562E-04
RMM: 17 -0.128522187993E+02 0.54608E-03 -0.44217E-01 18452 0.870E-03 0.248E-04
RMM: 18 -0.128544667104E+02 -0.22479E-02 -0.46493E-01 18341 0.868E-03 0.132E-04
RMM: 19 -0.128573219836E+02 -0.28553E-02 -0.49362E-01 18410 0.868E-03 0.715E-05
RMM: 20 -0.128536854380E+02 0.36365E-02 -0.45733E-01 18512 0.867E-03 0.506E-05
RMM: 21 -0.128557870155E+02 -0.21016E-02 -0.47835E-01 18613 0.867E-03 0.382E-05
RMM: 22 -0.128563967804E+02 -0.60976E-03 -0.48445E-01 18724 0.867E-03 0.311E-05
RMM: 23 -0.128572550305E+02 -0.85825E-03 -0.49326E-01 18809 0.867E-03 0.264E-05
RMM: 24 -0.128560151457E+02 0.12399E-02 -0.48084E-01 18874 0.867E-03 0.242E-05
RMM: 25 -0.128548723783E+02 0.11428E-02 -0.46940E-01 18943 0.867E-03 0.224E-05
RMM: 26 -0.128555708158E+02 -0.69844E-03 -0.47616E-01 18986 0.867E-03 0.220E-05
RMM: 27 -0.128567385149E+02 -0.11677E-02 -0.48809E-01 19027 0.867E-03 0.205E-05
change of polarisation eV/A/(eV/A) component 2 : 1.790 27.454 -0.332
dielectric tensor component 2 : 0.129 2.982 -0.024
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.228362022699E+02 -0.22836E+02 -0.12833E+02 17511 0.427E+00
RMM: 2 -0.262728043877E+03 -0.23989E+03 -0.97119E-01 15291 0.940E-01 0.325E+02
RMM: 3 -0.119072186970E+06 -0.11881E+06 -0.73135E+03 21734 0.715E+01 0.749E+03
RMM: 4 0.241369572095E+05 0.14321E+06 -0.11057E+04 24142 0.907E+01 0.428E+02
RMM: 5 0.103923345382E+04 -0.23098E+05 -0.41337E+02 18124 0.382E+01 0.140E+02
RMM: 6 -0.235853420167E+02 -0.10628E+04 -0.22152E+02 15754 0.168E+01 0.444E+01
RMM: 7 -0.237285104443E+02 -0.14317E+00 -0.11098E+01 14636 0.565E+00 0.193E+01
RMM: 8 -0.222599527642E+02 0.14686E+01 0.22070E+00 15783 0.973E-01 0.123E+01
RMM: 9 -0.215979371183E+02 0.66202E+00 0.26350E+00 15819 0.392E-01 0.119E+00
RMM: 10 -0.216557259369E+02 -0.57789E-01 0.27366E+00 15516 0.381E-01 0.176E+00
RMM: 11 -0.216421018864E+02 0.13624E-01 0.28971E+00 15842 0.205E-01 0.840E-01
RMM: 12 -0.216388426534E+02 0.32592E-02 0.30990E+00 16648 0.537E-02 0.142E-01
RMM: 13 -0.216157515707E+02 0.23091E-01 0.33441E+00 16098 0.479E-02 0.740E-02
RMM: 14 -0.216059554968E+02 0.97961E-02 0.34034E+00 17329 0.195E-02 0.463E-02
RMM: 15 -0.216361023559E+02 -0.30147E-01 0.31243E+00 17494 0.149E-02 0.149E-02
RMM: 16 -0.216220147643E+02 0.14088E-01 0.32745E+00 18090 0.125E-02 0.568E-03
RMM: 17 -0.216395589599E+02 -0.17544E-01 0.31099E+00 18900 0.107E-02 0.640E-03
RMM: 18 -0.216325594080E+02 0.69996E-02 0.31895E+00 19023 0.101E-02 0.234E-03
RMM: 19 -0.216242947532E+02 0.82647E-02 0.32722E+00 18944 0.100E-02 0.509E-04
RMM: 20 -0.216412203906E+02 -0.16926E-01 0.30997E+00 18823 0.998E-03 0.537E-04
RMM: 21 -0.216320034994E+02 0.92169E-02 0.31963E+00 18922 0.997E-03 0.416E-04
RMM: 22 -0.216351252129E+02 -0.31217E-02 0.31602E+00 19014 0.996E-03 0.258E-04
RMM: 23 -0.216372202311E+02 -0.20950E-02 0.31427E+00 19169 0.996E-03 0.109E-04
RMM: 24 -0.216309670437E+02 0.62532E-02 0.32039E+00 19332 0.996E-03 0.605E-05
RMM: 25 -0.216423448474E+02 -0.11378E-01 0.30889E+00 19448 0.996E-03 0.485E-05
RMM: 26 -0.216324459603E+02 0.98989E-02 0.31905E+00 19568 0.996E-03 0.522E-05
RMM: 27 -0.216286501012E+02 0.37959E-02 0.32264E+00 19658 0.996E-03 0.493E-05
change of polarisation eV/A/(eV/A) component 3 : 4.693 -0.362 47.031
dielectric tensor component 3 : 0.339 -0.026 4.396
Linear response DOF= 705
Linear response progress:
Degree of freedom: 1/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.147838549854E+00 -0.14784E+00 0.23488E-02 25302 0.325E-01
RMM: 2 -0.123220562890E+00 0.24618E-01 -0.10760E-02 14976 0.920E-02 0.276E-01
RMM: 3 -0.121099073216E+00 0.21215E-02 -0.27605E-03 15259 0.371E-02 0.146E-01
RMM: 4 -0.120771557029E+00 0.32752E-03 -0.86990E-04 15526 0.228E-02 0.575E-01
RMM: 5 -0.119965738190E+00 0.80582E-03 -0.97724E-05 14938 0.188E-02 0.186E-01
RMM: 6 -0.119789199382E+00 0.17654E-03 -0.10613E-04 14824 0.198E-02 0.168E-02
RMM: 7 -0.119766301452E+00 0.22898E-04 -0.11278E-05 15268 0.303E-03 0.565E-03
RMM: 8 -0.119773818851E+00 -0.75174E-05 -0.90868E-07 15752 0.950E-04 0.200E-03
first order change of Fermi-energy 1.628910344990686E-002
force on displaced ion 1 direction 1 : -79.767 1.859 -14.917
Born effective charge ion 1 direction 1 : 0.099 0.132 0.268
Linear response progress:
Degree of freedom: 2/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112626550048E+00 -0.11263E+00 -0.65672E-04 20795 0.236E-01
RMM: 2 -0.108404888094E+00 0.42217E-02 -0.52036E-03 14672 0.545E-02 0.211E-01
RMM: 3 -0.107033148942E+00 0.13717E-02 -0.10564E-03 15152 0.238E-02 0.109E-01
RMM: 4 -0.106503199816E+00 0.52995E-03 -0.41657E-04 15322 0.155E-02 0.310E-01
RMM: 5 -0.106295277998E+00 0.20792E-03 -0.57725E-05 15045 0.105E-02 0.144E-01
RMM: 6 -0.106230371226E+00 0.64907E-04 -0.38604E-05 15052 0.120E-02 0.126E-02
RMM: 7 -0.106288707171E+00 -0.58336E-04 -0.48649E-06 14602 0.259E-03 0.437E-03
RMM: 8 -0.106307432267E+00 -0.18725E-04 -0.36046E-07 15516 0.737E-04 0.112E-03
RMM: 9 -0.106315627702E+00 -0.81954E-05 -0.12154E-07 15794 0.272E-04 0.477E-04
first order change of Fermi-energy -6.962067613058842E-003
force on displaced ion 1 direction 2 : 1.851 -16.873 -14.879
Born effective charge ion 1 direction 2 : 0.059 -0.133 -0.093
Linear response progress:
Degree of freedom: 3/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140959857477E+00 -0.14096E+00 0.98990E-03 24966 0.302E-01
RMM: 2 -0.120368656719E+00 0.20591E-01 -0.10143E-02 14995 0.897E-02 0.276E-01
RMM: 3 -0.117547886953E+00 0.28208E-02 -0.44562E-03 14994 0.442E-02 0.134E-01
RMM: 4 -0.117214253440E+00 0.33363E-03 -0.47354E-04 15433 0.168E-02 0.411E-01
RMM: 5 -0.116925151702E+00 0.28910E-03 -0.13024E-04 15040 0.141E-02 0.275E-01
RMM: 6 -0.116429830364E+00 0.49532E-03 -0.16262E-04 15074 0.199E-02 0.193E-02
RMM: 7 -0.116416675689E+00 0.13155E-04 -0.10242E-05 14332 0.496E-03 0.704E-03
RMM: 8 -0.116434477147E+00 -0.17801E-04 -0.11743E-06 15403 0.140E-03 0.243E-03
RMM: 9 -0.116449268093E+00 -0.14791E-04 -0.32845E-07 15966 0.519E-04 0.136E-03
RMM: 10 -0.116449655839E+00 -0.38775E-06 0.60798E-08 16263 0.154E-04 0.286E-04
first order change of Fermi-energy 1.702485736898574E-003
force on displaced ion 1 direction 3 : -14.923 -14.883 -51.380
Born effective charge ion 1 direction 3 : 0.077 -0.143 -0.542
Linear response progress:
Degree of freedom: 4/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112665605747E+00 -0.11267E+00 0.14353E-03 20891 0.209E-01
RMM: 2 -0.108348397718E+00 0.43172E-02 -0.48543E-03 14674 0.468E-02 0.223E-01
RMM: 3 -0.106925787456E+00 0.14226E-02 -0.10942E-03 14980 0.215E-02 0.118E-01
RMM: 4 -0.108163203859E+00 -0.12374E-02 -0.61258E-04 15602 0.181E-02 0.967E-01
RMM: 5 -0.105722378450E+00 0.24408E-02 -0.29176E-04 15600 0.299E-02 0.699E-02
RMM: 6 -0.106089459070E+00 -0.36708E-03 -0.12022E-04 14707 0.235E-02 0.178E-02
RMM: 7 -0.106145683549E+00 -0.56224E-04 -0.13270E-05 14370 0.479E-03 0.513E-03
RMM: 8 -0.106161231496E+00 -0.15548E-04 -0.56287E-07 15729 0.831E-04 0.263E-03
RMM: 9 -0.106170873132E+00 -0.96416E-05 -0.19123E-07 15759 0.392E-04 0.521E-04
first order change of Fermi-energy 1.535747062908488E-003
force on displaced ion 2 direction 1 : -21.689 23.785 -8.898
Born effective charge ion 2 direction 1 : 0.004 -0.106 -0.006
Linear response progress:
Degree of freedom: 5/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140444600021E+00 -0.14044E+00 0.22135E-02 24951 0.268E-01
RMM: 2 -0.120899975022E+00 0.19545E-01 -0.96662E-03 15062 0.748E-02 0.266E-01
RMM: 3 -0.118978376369E+00 0.19216E-02 -0.25702E-03 15251 0.306E-02 0.142E-01
RMM: 4 -0.118069966049E+00 0.90841E-03 -0.81012E-04 15521 0.183E-02 0.170E-01
RMM: 5 -0.118598611881E+00 -0.52865E-03 -0.91864E-05 15237 0.895E-03 0.549E-01
RMM: 6 -0.117659688146E+00 0.93892E-03 -0.15761E-04 15635 0.214E-02 0.337E-02
RMM: 7 -0.117751247642E+00 -0.91559E-04 -0.46714E-05 14987 0.124E-02 0.101E-02
RMM: 8 -0.117760399211E+00 -0.91516E-05 -0.29624E-06 14643 0.286E-03 0.289E-03
first order change of Fermi-energy -9.405283783237017E-003
force on displaced ion 2 direction 2 : 23.813 -69.607 8.404
Born effective charge ion 2 direction 2 : -0.009 0.091 -0.049
Linear response progress:
Degree of freedom: 6/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139371246252E+00 -0.13937E+00 0.29925E-02 24953 0.266E-01
RMM: 2 -0.120005979993E+00 0.19365E-01 -0.11327E-02 15101 0.803E-02 0.265E-01
RMM: 3 -0.117464873640E+00 0.25411E-02 -0.40457E-03 14916 0.367E-02 0.132E-01
RMM: 4 -0.117401836781E+00 0.63037E-04 -0.49602E-04 15496 0.156E-02 0.539E-01
RMM: 5 -0.116729798210E+00 0.67204E-03 -0.18582E-04 15290 0.176E-02 0.206E-01
RMM: 6 -0.116380560809E+00 0.34924E-03 -0.16428E-04 14867 0.202E-02 0.175E-02
RMM: 7 -0.116350677813E+00 0.29883E-04 -0.67480E-06 14725 0.281E-03 0.693E-03
RMM: 8 -0.116368856003E+00 -0.18178E-04 -0.95806E-07 15540 0.987E-04 0.201E-03
RMM: 9 -0.116381285487E+00 -0.12429E-04 -0.41891E-07 15977 0.424E-04 0.101E-03
RMM: 10 -0.116380737903E+00 0.54758E-06 -0.25832E-07 16264 0.131E-04 0.277E-04
first order change of Fermi-energy 6.164507131978247E-004
force on displaced ion 2 direction 3 : -8.901 8.423 -52.007
Born effective charge ion 2 direction 3 : 0.039 -0.152 -0.346
Linear response progress:
Degree of freedom: 7/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112628722202E+00 -0.11263E+00 0.14586E-03 20585 0.200E-01
RMM: 2 -0.109127776116E+00 0.35009E-02 -0.49314E-03 14822 0.458E-02 0.210E-01
RMM: 3 -0.107650548818E+00 0.14772E-02 -0.12777E-03 15548 0.219E-02 0.115E-01
RMM: 4 -0.110762862143E+00 -0.31123E-02 -0.49637E-04 15827 0.177E-02 0.131E+00
RMM: 5 -0.106231955917E+00 0.45309E-02 -0.55306E-04 15910 0.409E-02 0.885E-02
RMM: 6 -0.106819943748E+00 -0.58799E-03 -0.21517E-04 15026 0.313E-02 0.230E-02
RMM: 7 -0.106882569869E+00 -0.62626E-04 -0.13630E-05 14364 0.642E-03 0.947E-03
RMM: 8 -0.106905827238E+00 -0.23257E-04 -0.73908E-07 15757 0.957E-04 0.233E-03
RMM: 9 -0.106915417703E+00 -0.95905E-05 -0.17593E-07 15465 0.513E-04 0.499E-04
first order change of Fermi-energy 7.522719054620097E-003
force on displaced ion 3 direction 1 : -17.190 13.020 -11.724
Born effective charge ion 3 direction 1 : -0.158 0.152 0.033
Linear response progress:
Degree of freedom: 8/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135229586387E+00 -0.13523E+00 0.34562E-02 24735 0.257E-01
RMM: 2 -0.118390292360E+00 0.16839E-01 -0.10312E-02 15058 0.766E-02 0.256E-01
RMM: 3 -0.116007441153E+00 0.23829E-02 -0.37743E-03 15346 0.355E-02 0.134E-01
RMM: 4 -0.118279289388E+00 -0.22718E-02 -0.59826E-04 15677 0.186E-02 0.116E+00
RMM: 5 -0.114808431535E+00 0.34709E-02 -0.54573E-04 15623 0.364E-02 0.120E-01
RMM: 6 -0.114978908196E+00 -0.17048E-03 -0.27558E-04 14995 0.303E-02 0.242E-02
RMM: 7 -0.114951435450E+00 0.27473E-04 -0.68951E-06 14511 0.505E-03 0.776E-03
RMM: 8 -0.114971203975E+00 -0.19769E-04 -0.10191E-06 15943 0.916E-04 0.379E-03
RMM: 9 -0.114984811477E+00 -0.13608E-04 -0.24165E-07 15745 0.521E-04 0.820E-04
RMM: 10 -0.114985764409E+00 -0.95293E-06 -0.25154E-07 15987 0.231E-04 0.300E-04
first order change of Fermi-energy 4.360658322843936E-003
force on displaced ion 3 direction 2 : 13.028 -46.017 4.504
Born effective charge ion 3 direction 2 : 0.199 -0.580 0.069
Linear response progress:
Degree of freedom: 9/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144603015153E+00 -0.14460E+00 0.40757E-02 25295 0.273E-01
RMM: 2 -0.123214403877E+00 0.21389E-01 -0.94455E-03 15029 0.765E-02 0.281E-01
RMM: 3 -0.120916841964E+00 0.22976E-02 -0.31878E-03 15329 0.333E-02 0.147E-01
RMM: 4 -0.121214126460E+00 -0.29728E-03 -0.78101E-04 15613 0.196E-02 0.761E-01
RMM: 5 -0.119747850835E+00 0.14663E-02 -0.27344E-04 15340 0.241E-02 0.158E-01
RMM: 6 -0.119626094925E+00 0.12176E-03 -0.15588E-04 14856 0.230E-02 0.184E-02
RMM: 7 -0.119590254778E+00 0.35840E-04 -0.92887E-06 15571 0.245E-03 0.629E-03
RMM: 8 -0.119599554862E+00 -0.93001E-05 -0.93673E-07 15789 0.820E-04 0.261E-03
first order change of Fermi-energy 1.042257040253514E-002
force on displaced ion 3 direction 3 : -11.726 4.483 -79.877
Born effective charge ion 3 direction 3 : 0.088 0.061 0.310
Linear response progress:
Degree of freedom: 10/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140321765599E+00 -0.14032E+00 0.19288E-02 24819 0.303E-01
RMM: 2 -0.119797167071E+00 0.20525E-01 -0.11013E-02 15041 0.902E-02 0.256E-01
RMM: 3 -0.117402555133E+00 0.23946E-02 -0.36384E-03 15119 0.411E-02 0.128E-01
RMM: 4 -0.116968598381E+00 0.43396E-03 -0.44882E-04 15557 0.163E-02 0.334E-01
RMM: 5 -0.116857872078E+00 0.11073E-03 -0.10659E-04 15145 0.120E-02 0.306E-01
RMM: 6 -0.116309096330E+00 0.54878E-03 -0.12642E-04 15364 0.190E-02 0.198E-02
RMM: 7 -0.116307674497E+00 0.14218E-05 -0.11804E-05 14617 0.595E-03 0.690E-03
first order change of Fermi-energy -1.014998151962487E-002
force on displaced ion 4 direction 1 : -49.220 2.795 -8.245
Born effective charge ion 4 direction 1 : -0.541 0.112 -0.331
Linear response progress:
Degree of freedom: 11/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113965466302E+00 -0.11397E+00 -0.75795E-03 20728 0.236E-01
RMM: 2 -0.108753330319E+00 0.52121E-02 -0.53298E-03 14620 0.539E-02 0.215E-01
RMM: 3 -0.107373297038E+00 0.13800E-02 -0.10078E-03 15073 0.235E-02 0.112E-01
RMM: 4 -0.106715436588E+00 0.65786E-03 -0.50824E-04 15321 0.169E-02 0.262E-01
RMM: 5 -0.106579667493E+00 0.13577E-03 -0.45003E-05 15128 0.904E-03 0.143E-01
RMM: 6 -0.106538349496E+00 0.41318E-04 -0.35359E-05 15292 0.110E-02 0.135E-02
RMM: 7 -0.106601608102E+00 -0.63259E-04 -0.69972E-06 14809 0.301E-03 0.396E-03
RMM: 8 -0.106615704097E+00 -0.14096E-04 -0.44016E-07 15596 0.759E-04 0.124E-03
RMM: 9 -0.106622633918E+00 -0.69298E-05 -0.10843E-07 15920 0.269E-04 0.558E-04
first order change of Fermi-energy -9.021201898162801E-003
force on displaced ion 4 direction 2 : 2.758 -20.323 -23.321
Born effective charge ion 4 direction 2 : 0.072 -0.176 0.059
Linear response progress:
Degree of freedom: 12/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.147144105814E+00 -0.14714E+00 0.18234E-03 25188 0.311E-01
RMM: 2 -0.122548321393E+00 0.24596E-01 -0.10054E-02 15026 0.877E-02 0.283E-01
RMM: 3 -0.120191526203E+00 0.23568E-02 -0.32183E-03 15191 0.389E-02 0.146E-01
RMM: 4 -0.119261922502E+00 0.92960E-03 -0.74778E-04 15434 0.199E-02 0.127E-01
RMM: 5 -0.120366966503E+00 -0.11050E-02 -0.13771E-04 15436 0.983E-03 0.758E-01
RMM: 6 -0.118688870376E+00 0.16781E-02 -0.22508E-04 15742 0.264E-02 0.457E-02
RMM: 7 -0.118878572344E+00 -0.18970E-03 -0.58101E-05 15232 0.174E-02 0.127E-02
RMM: 8 -0.118896271441E+00 -0.17699E-04 -0.46377E-06 14637 0.392E-03 0.301E-03
RMM: 9 -0.118901646288E+00 -0.53748E-05 -0.52096E-07 15716 0.844E-04 0.244E-03
first order change of Fermi-energy 3.655597365681551E-003
force on displaced ion 4 direction 3 : -8.213 -23.327 -75.065
Born effective charge ion 4 direction 3 : 0.154 -0.048 0.262
Linear response progress:
Degree of freedom: 13/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134260418896E+00 -0.13426E+00 0.14637E-01 25726 0.363E-01
RMM: 2 -0.110193296644E+00 0.24067E-01 -0.12978E-02 14957 0.101E-01 0.241E-01
RMM: 3 -0.109166722975E+00 0.10266E-02 -0.17565E-03 15376 0.302E-02 0.136E-01
RMM: 4 -0.109435355654E+00 -0.26863E-03 -0.37396E-04 15744 0.176E-02 0.560E-01
RMM: 5 -0.108693646991E+00 0.74171E-03 -0.18355E-04 15368 0.181E-02 0.191E-01
RMM: 6 -0.108550661291E+00 0.14299E-03 -0.14124E-04 15571 0.203E-02 0.179E-02
RMM: 7 -0.108544920618E+00 0.57407E-05 -0.61979E-06 15571 0.310E-03 0.713E-03
first order change of Fermi-energy 3.503257904499124E-002
force on displaced ion 5 direction 1 : -47.887 -1.343 -10.745
Born effective charge ion 5 direction 1 : 1.790 -0.167 0.018
Linear response progress:
Degree of freedom: 14/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112489264478E+00 -0.11249E+00 0.38768E-02 23276 0.294E-01
RMM: 2 -0.102568830904E+00 0.99204E-02 -0.67707E-03 14802 0.683E-02 0.215E-01
RMM: 3 -0.102166802269E+00 0.40203E-03 -0.69510E-04 15240 0.216E-02 0.122E-01
RMM: 4 -0.101849481318E+00 0.31732E-03 -0.18972E-04 15441 0.121E-02 0.113E-01
RMM: 5 -0.102306577492E+00 -0.45710E-03 -0.63193E-05 15636 0.679E-03 0.485E-01
RMM: 6 -0.101669753668E+00 0.63682E-03 -0.12330E-04 15920 0.179E-02 0.280E-02
RMM: 7 -0.101802775643E+00 -0.13302E-03 -0.49673E-05 15391 0.109E-02 0.828E-03
RMM: 8 -0.101834585219E+00 -0.31810E-04 -0.31412E-06 15166 0.270E-03 0.372E-03
RMM: 9 -0.101834932310E+00 -0.34709E-06 0.97053E-07 16057 0.522E-04 0.101E-03
first order change of Fermi-energy 3.467801073198107E-002
force on displaced ion 5 direction 2 : -1.404 -30.334 -26.541
Born effective charge ion 5 direction 2 : 0.393 0.594 0.331
Linear response progress:
Degree of freedom: 15/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165214621883E+00 -0.16521E+00 -0.38087E-03 25423 0.407E-01
RMM: 2 -0.117109238818E+00 0.48105E-01 -0.16255E-02 14698 0.102E-01 0.316E-01
RMM: 3 -0.115508487338E+00 0.16008E-02 -0.21231E-03 15312 0.366E-02 0.180E-01
RMM: 4 -0.120813602000E+00 -0.53051E-02 -0.89851E-04 15767 0.256E-02 0.169E+00
RMM: 5 -0.113437510172E+00 0.73761E-02 -0.98767E-04 15853 0.523E-02 0.138E-01
RMM: 6 -0.114298567350E+00 -0.86106E-03 -0.44713E-04 15767 0.425E-02 0.282E-02
RMM: 7 -0.114334323588E+00 -0.35756E-04 -0.40343E-05 14970 0.791E-03 0.116E-02
RMM: 8 -0.114357062400E+00 -0.22739E-04 -0.39967E-07 15950 0.216E-03 0.412E-03
RMM: 9 -0.114355735771E+00 0.13266E-05 0.15656E-07 16035 0.795E-04 0.139E-03
first order change of Fermi-energy 1.937236865947600E-002
force on displaced ion 5 direction 3 : -10.839 -26.543 -76.064
Born effective charge ion 5 direction 3 : 0.873 0.440 1.743
Linear response progress:
Degree of freedom: 16/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.173294579262E+00 -0.17329E+00 -0.88393E-02 25423 0.393E-01
RMM: 2 -0.119296743476E+00 0.53998E-01 -0.15735E-02 14902 0.100E-01 0.322E-01
RMM: 3 -0.117689703328E+00 0.16070E-02 -0.31763E-03 14795 0.424E-02 0.170E-01
RMM: 4 -0.117098890931E+00 0.59081E-03 -0.41386E-04 15550 0.159E-02 0.221E-01
RMM: 5 -0.118190365938E+00 -0.10915E-02 -0.17523E-04 15632 0.116E-02 0.777E-01
RMM: 6 -0.116352675761E+00 0.18377E-02 -0.40821E-04 16147 0.314E-02 0.443E-02
RMM: 7 -0.116573790573E+00 -0.22111E-03 -0.12474E-04 15549 0.172E-02 0.141E-02
RMM: 8 -0.116613793125E+00 -0.40003E-04 -0.16016E-04 15180 0.438E-03 0.477E-03
RMM: 9 -0.116617773436E+00 -0.39803E-05 -0.18623E-04 16047 0.103E-03 0.168E-03
RMM: 10 -0.116618378032E+00 -0.60460E-06 -0.21754E-04 16073 0.502E-04 0.552E-04
RMM: 11 -0.116618296038E+00 0.81994E-07 -0.22601E-04 16504 0.250E-04 0.295E-04
RMM: 12 -0.116617900285E+00 0.39575E-06 -0.22943E-04 16852 0.163E-04 0.215E-04
RMM: 13 -0.116618127136E+00 -0.22685E-06 -0.23051E-04 17749 0.108E-04 0.556E-05
RMM: 14 -0.116619076577E+00 -0.94944E-06 -0.23750E-04 17249 0.937E-05 0.250E-05
RMM: 15 -0.116618831850E+00 0.24473E-06 -0.23581E-04 17490 0.891E-05 0.146E-05
RMM: 16 -0.116618799077E+00 0.32773E-07 -0.23555E-04 17484 0.875E-05 0.845E-06
first order change of Fermi-energy 1.541866723802077E-002
force on displaced ion 6 direction 1 : -77.346 8.759 -24.687
Born effective charge ion 6 direction 1 : 1.309 0.224 1.153
Linear response progress:
Degree of freedom: 17/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104456371615E+00 -0.10446E+00 0.40248E-02 21923 0.271E-01
RMM: 2 -0.100211890132E+00 0.42445E-02 -0.56493E-03 14951 0.619E-02 0.186E-01
RMM: 3 -0.999708412819E-01 0.24105E-03 -0.48303E-04 14728 0.184E-02 0.115E-01
RMM: 4 -0.103286786848E+00 -0.33159E-02 -0.35219E-04 15701 0.160E-02 0.127E+00
RMM: 5 -0.990883839796E-01 0.41984E-02 -0.53109E-04 15934 0.397E-02 0.834E-02
RMM: 6 -0.997103756669E-01 -0.62199E-03 -0.15085E-04 15458 0.304E-02 0.191E-02
RMM: 7 -0.997791033879E-01 -0.68728E-04 -0.29912E-05 14815 0.626E-03 0.564E-03
RMM: 8 -0.998053085600E-01 -0.26205E-04 -0.62888E-06 15855 0.134E-03 0.341E-03
RMM: 9 -0.998119981138E-01 -0.66896E-05 -0.60686E-06 15955 0.499E-04 0.823E-04
first order change of Fermi-energy 3.690929056109349E-002
force on displaced ion 6 direction 2 : 8.753 -20.947 -4.486
Born effective charge ion 6 direction 2 : -0.120 0.839 0.268
Linear response progress:
Degree of freedom: 18/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142236205205E+00 -0.14224E+00 0.11343E-01 25755 0.384E-01
RMM: 2 -0.110410035167E+00 0.31826E-01 -0.12975E-02 15061 0.102E-01 0.268E-01
RMM: 3 -0.109240504511E+00 0.11695E-02 -0.14041E-03 14918 0.297E-02 0.152E-01
RMM: 4 -0.111308459058E+00 -0.20680E-02 -0.65846E-04 15691 0.229E-02 0.113E+00
RMM: 5 -0.107986577003E+00 0.33219E-02 -0.41656E-04 15614 0.351E-02 0.983E-02
RMM: 6 -0.108385298841E+00 -0.39872E-03 -0.30753E-04 15407 0.290E-02 0.207E-02
RMM: 7 -0.108394074634E+00 -0.87758E-05 -0.71936E-05 14988 0.549E-03 0.874E-03
first order change of Fermi-energy -1.613833484130911E-002
force on displaced ion 6 direction 3 : -24.650 -4.491 -53.202
Born effective charge ion 6 direction 3 : 0.093 0.592 2.215
Linear response progress:
Degree of freedom: 19/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104146326624E+00 -0.10415E+00 0.48839E-02 21697 0.245E-01
RMM: 2 -0.998804838791E-01 0.42658E-02 -0.52423E-03 14623 0.554E-02 0.193E-01
RMM: 3 -0.995999376413E-01 0.28055E-03 -0.34141E-04 15272 0.144E-02 0.112E-01
RMM: 4 -0.100315777368E+00 -0.71584E-03 -0.25489E-04 15480 0.142E-02 0.692E-01
RMM: 5 -0.990740727822E-01 0.12417E-02 -0.15092E-04 15551 0.214E-02 0.503E-02
RMM: 6 -0.993102520887E-01 -0.23618E-03 -0.62900E-05 14944 0.170E-02 0.120E-02
RMM: 7 -0.993654686548E-01 -0.55217E-04 -0.48676E-06 14607 0.350E-03 0.410E-03
RMM: 8 -0.993802623400E-01 -0.14794E-04 -0.33911E-07 15974 0.815E-04 0.228E-03
RMM: 9 -0.993829016399E-01 -0.26393E-05 0.10809E-07 16108 0.353E-04 0.833E-04
first order change of Fermi-energy -3.573593056505064E-003
force on displaced ion 7 direction 1 : -22.739 10.028 -11.850
Born effective charge ion 7 direction 1 : 0.592 -0.391 0.271
Linear response progress:
Degree of freedom: 20/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129069115959E+00 -0.12907E+00 0.14184E-01 25405 0.311E-01
RMM: 2 -0.108040883883E+00 0.21028E-01 -0.13042E-02 15010 0.845E-02 0.233E-01
RMM: 3 -0.107168147943E+00 0.87274E-03 -0.14216E-03 15052 0.245E-02 0.133E-01
RMM: 4 -0.108773424387E+00 -0.16053E-02 -0.46942E-04 15752 0.176E-02 0.970E-01
RMM: 5 -0.106373197258E+00 0.24002E-02 -0.50293E-04 15690 0.303E-02 0.106E-01
RMM: 6 -0.106612618398E+00 -0.23942E-03 -0.32136E-04 15520 0.258E-02 0.184E-02
RMM: 7 -0.106606392991E+00 0.62254E-05 -0.10835E-05 15034 0.436E-03 0.744E-03
first order change of Fermi-energy 1.664215105892097E-002
force on displaced ion 7 direction 2 : 10.041 -44.154 11.701
Born effective charge ion 7 direction 2 : -0.441 1.535 -0.620
Linear response progress:
Degree of freedom: 21/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.180948282226E+00 -0.18095E+00 -0.83891E-02 25015 0.369E-01
RMM: 2 -0.121466008381E+00 0.59482E-01 -0.14995E-02 14726 0.900E-02 0.343E-01
RMM: 3 -0.119774686300E+00 0.16913E-02 -0.30562E-03 14755 0.390E-02 0.181E-01
RMM: 4 -0.118928889357E+00 0.84580E-03 -0.47903E-04 15499 0.157E-02 0.130E-01
RMM: 5 -0.121844582223E+00 -0.29157E-02 -0.31128E-04 15917 0.145E-02 0.122E+00
RMM: 6 -0.117836514013E+00 0.40081E-02 -0.61218E-04 16352 0.404E-02 0.704E-02
RMM: 7 -0.118430696828E+00 -0.59418E-03 -0.29435E-04 15927 0.277E-02 0.186E-02
RMM: 8 -0.118458926006E+00 -0.28229E-04 -0.11742E-05 15308 0.664E-03 0.869E-03
RMM: 9 -0.118453789880E+00 0.51361E-05 0.40679E-05 15918 0.140E-03 0.338E-03
first order change of Fermi-energy -2.420327667304045E-002
force on displaced ion 7 direction 3 : -11.843 11.775 -86.652
Born effective charge ion 7 direction 3 : 0.192 -0.602 1.684
Linear response progress:
Degree of freedom: 22/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105323162881E+00 -0.10532E+00 0.64974E-02 22340 0.248E-01
RMM: 2 -0.100541610233E+00 0.47816E-02 -0.57841E-03 14829 0.569E-02 0.206E-01
RMM: 3 -0.100226061540E+00 0.31555E-03 -0.46904E-04 15491 0.168E-02 0.117E-01
RMM: 4 -0.999741635721E-01 0.25190E-03 -0.20601E-04 15535 0.120E-02 0.209E-01
RMM: 5 -0.999345549735E-01 0.39609E-04 -0.31260E-05 15368 0.745E-03 0.185E-01
RMM: 6 -0.998658390450E-01 0.68716E-04 -0.42485E-05 15535 0.111E-02 0.120E-02
RMM: 7 -0.999316529848E-01 -0.65814E-04 -0.56185E-06 15167 0.381E-03 0.472E-03
RMM: 8 -0.999527121625E-01 -0.21059E-04 -0.82195E-07 15777 0.113E-03 0.158E-03
RMM: 9 -0.999515413711E-01 0.11708E-05 -0.14809E-07 16144 0.378E-04 0.582E-04
first order change of Fermi-energy -9.795124715861192E-003
force on displaced ion 8 direction 1 : -26.175 19.934 -10.502
Born effective charge ion 8 direction 1 : 0.670 -0.452 0.316
Linear response progress:
Degree of freedom: 23/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.171651686678E+00 -0.17165E+00 -0.94412E-02 25367 0.341E-01
RMM: 2 -0.117720650877E+00 0.53931E-01 -0.13151E-02 14766 0.848E-02 0.308E-01
RMM: 3 -0.116387054107E+00 0.13336E-02 -0.22325E-03 15140 0.327E-02 0.166E-01
RMM: 4 -0.115723367470E+00 0.66369E-03 -0.36282E-04 15779 0.143E-02 0.161E-01
RMM: 5 -0.117249960125E+00 -0.15266E-02 -0.17901E-04 15764 0.112E-02 0.886E-01
RMM: 6 -0.114998187724E+00 0.22518E-02 -0.31222E-04 16334 0.321E-02 0.513E-02
RMM: 7 -0.115318042800E+00 -0.31986E-03 -0.76218E-05 15788 0.201E-02 0.158E-02
RMM: 8 -0.115350284167E+00 -0.32241E-04 -0.13181E-06 15297 0.494E-03 0.639E-03
RMM: 9 -0.115349926826E+00 0.35734E-06 0.22158E-06 16121 0.975E-04 0.172E-03
first order change of Fermi-energy 4.271727193183583E-002
force on displaced ion 8 direction 2 : 19.926 -73.217 15.688
Born effective charge ion 8 direction 2 : -0.518 1.730 -0.504
Linear response progress:
Degree of freedom: 24/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135637924812E+00 -0.13564E+00 0.16612E-01 25691 0.318E-01
RMM: 2 -0.110437543640E+00 0.25200E-01 -0.12238E-02 15004 0.848E-02 0.255E-01
RMM: 3 -0.109317888390E+00 0.11197E-02 -0.14166E-03 15134 0.251E-02 0.162E-01
RMM: 4 -0.116648855781E+00 -0.73310E-02 -0.81865E-04 15837 0.233E-02 0.191E+00
RMM: 5 -0.107159390404E+00 0.94895E-02 -0.12191E-03 16090 0.601E-02 0.121E-01
RMM: 6 -0.108493235811E+00 -0.13338E-02 -0.48652E-04 15914 0.449E-02 0.321E-02
RMM: 7 -0.108538332412E+00 -0.45097E-04 -0.11822E-05 15212 0.101E-02 0.983E-03
RMM: 8 -0.108554044136E+00 -0.15712E-04 -0.38825E-06 15642 0.215E-03 0.584E-03
RMM: 9 -0.108558661979E+00 -0.46178E-05 -0.28024E-06 15920 0.904E-04 0.109E-03
first order change of Fermi-energy -5.274575955500627E-002
force on displaced ion 8 direction 3 : -10.504 15.696 -54.403
Born effective charge ion 8 direction 3 : 0.023 -0.371 1.250
Linear response progress:
Degree of freedom: 25/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133964224411E+00 -0.13396E+00 0.66576E-02 25264 0.329E-01
RMM: 2 -0.116020537727E+00 0.17944E-01 -0.10687E-02 15075 0.954E-02 0.245E-01
RMM: 3 -0.114224681383E+00 0.17959E-02 -0.25198E-03 15403 0.366E-02 0.126E-01
RMM: 4 -0.113824755534E+00 0.39993E-03 -0.37733E-04 15650 0.162E-02 0.402E-01
RMM: 5 -0.113472507018E+00 0.35225E-03 -0.13377E-04 15167 0.134E-02 0.182E-01
RMM: 6 -0.113189192027E+00 0.28331E-03 -0.93212E-05 15508 0.164E-02 0.117E-02
RMM: 7 -0.113203479066E+00 -0.14287E-04 -0.41651E-06 15158 0.281E-03 0.634E-03
RMM: 8 -0.113232118629E+00 -0.28640E-04 -0.20950E-06 15791 0.135E-03 0.209E-03
RMM: 9 -0.113234816582E+00 -0.26980E-05 -0.13535E-07 16323 0.413E-04 0.826E-04
first order change of Fermi-energy 3.944245633635823E-003
force on displaced ion 9 direction 1 : -51.227 -6.404 21.965
Born effective charge ion 9 direction 1 : 0.593 -0.489 -0.573
Linear response progress:
Degree of freedom: 26/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146309680899E+00 -0.14631E+00 0.70621E-02 25228 0.350E-01
RMM: 2 -0.122238398277E+00 0.24071E-01 -0.12189E-02 14719 0.105E-01 0.274E-01
RMM: 3 -0.119703027183E+00 0.25354E-02 -0.36566E-03 15026 0.429E-02 0.140E-01
RMM: 4 -0.120052067863E+00 -0.34904E-03 -0.48319E-04 15664 0.189E-02 0.744E-01
RMM: 5 -0.118645935127E+00 0.14061E-02 -0.22312E-04 15284 0.236E-02 0.136E-01
RMM: 6 -0.118478315332E+00 0.16762E-03 -0.14748E-04 15088 0.225E-02 0.150E-02
RMM: 7 -0.118473969369E+00 0.43460E-05 -0.33383E-06 15534 0.218E-03 0.692E-03
first order change of Fermi-energy 4.066387296619567E-003
force on displaced ion 9 direction 2 : -6.425 -62.488 -6.564
Born effective charge ion 9 direction 2 : -0.502 0.430 -0.039
Linear response progress:
Degree of freedom: 27/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120763552713E+00 -0.12076E+00 0.33801E-02 23580 0.287E-01
RMM: 2 -0.111471700999E+00 0.92919E-02 -0.79503E-03 15095 0.756E-02 0.202E-01
RMM: 3 -0.110273427208E+00 0.11983E-02 -0.12553E-03 15496 0.267E-02 0.105E-01
RMM: 4 -0.110120551461E+00 0.15288E-03 -0.31755E-04 15600 0.147E-02 0.478E-01
RMM: 5 -0.109540430621E+00 0.58012E-03 -0.11764E-04 15222 0.153E-02 0.999E-02
RMM: 6 -0.109469198525E+00 0.71232E-04 -0.57598E-05 15221 0.147E-02 0.962E-03
first order change of Fermi-energy -4.982976384459992E-003
force on displaced ion 9 direction 3 : 22.038 -6.529 -30.497
Born effective charge ion 9 direction 3 : -0.419 0.255 0.625
Linear response progress:
Degree of freedom: 28/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131928104254E+00 -0.13193E+00 0.86648E-03 23612 0.294E-01
RMM: 2 -0.116160824193E+00 0.15767E-01 -0.79348E-03 14935 0.770E-02 0.235E-01
RMM: 3 -0.114493834677E+00 0.16670E-02 -0.17436E-03 15694 0.301E-02 0.123E-01
RMM: 4 -0.113832142427E+00 0.66169E-03 -0.65705E-04 15728 0.189E-02 0.368E-01
RMM: 5 -0.113504122991E+00 0.32802E-03 -0.98958E-05 15170 0.124E-02 0.118E-01
RMM: 6 -0.113428826097E+00 0.75297E-04 -0.44273E-05 15260 0.127E-02 0.999E-03
RMM: 7 -0.113441733214E+00 -0.12907E-04 -0.38266E-06 15609 0.178E-03 0.439E-03
RMM: 8 -0.113455602345E+00 -0.13869E-04 -0.54962E-07 15718 0.706E-04 0.125E-03
RMM: 9 -0.113462212258E+00 -0.66099E-05 -0.16446E-07 16107 0.319E-04 0.568E-04
first order change of Fermi-energy 1.857417404615980E-003
force on displaced ion 10 direction 1 : -49.824 -6.787 27.344
Born effective charge ion 10 direction 1 : -0.005 0.001 -0.012
Linear response progress:
Degree of freedom: 29/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.148895545172E+00 -0.14890E+00 0.25520E-02 25104 0.332E-01
RMM: 2 -0.123964870711E+00 0.24931E-01 -0.10951E-02 14758 0.975E-02 0.276E-01
RMM: 3 -0.121103887642E+00 0.28610E-02 -0.37044E-03 15099 0.427E-02 0.138E-01
RMM: 4 -0.120154097719E+00 0.94979E-03 -0.65571E-04 15463 0.196E-02 0.235E-01
RMM: 5 -0.120236151811E+00 -0.82054E-04 -0.77930E-05 15015 0.957E-03 0.341E-01
RMM: 6 -0.119648180217E+00 0.58797E-03 -0.12423E-04 15489 0.177E-02 0.194E-02
RMM: 7 -0.119681218640E+00 -0.33038E-04 -0.10113E-05 14703 0.693E-03 0.677E-03
RMM: 8 -0.119701029165E+00 -0.19811E-04 -0.20123E-06 15219 0.186E-03 0.180E-03
RMM: 9 -0.119703583995E+00 -0.25548E-05 0.14892E-09 16070 0.330E-04 0.848E-04
first order change of Fermi-energy 9.502410494810487E-003
force on displaced ion 10 direction 2 : -6.792 -64.982 -7.718
Born effective charge ion 10 direction 2 : 0.141 -0.022 -0.196
Linear response progress:
Degree of freedom: 30/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124268063274E+00 -0.12427E+00 0.30953E-03 22838 0.274E-01
RMM: 2 -0.113101076059E+00 0.11167E-01 -0.69542E-03 14857 0.682E-02 0.221E-01
RMM: 3 -0.111521525726E+00 0.15796E-02 -0.16279E-03 15319 0.290E-02 0.116E-01
RMM: 4 -0.111877995972E+00 -0.35647E-03 -0.57129E-04 15650 0.190E-02 0.738E-01
RMM: 5 -0.110455908268E+00 0.14221E-02 -0.18447E-04 15349 0.231E-02 0.724E-02
RMM: 6 -0.110585359875E+00 -0.12945E-03 -0.77600E-05 14751 0.190E-02 0.154E-02
RMM: 7 -0.110609531721E+00 -0.24172E-04 -0.37409E-06 14625 0.319E-03 0.618E-03
RMM: 8 -0.110632521443E+00 -0.22990E-04 -0.69146E-07 15888 0.723E-04 0.180E-03
RMM: 9 -0.110636612257E+00 -0.40908E-05 -0.73120E-08 15868 0.272E-04 0.459E-04
first order change of Fermi-energy -6.548748275325700E-003
force on displaced ion 10 direction 3 : 27.344 -7.720 -34.227
Born effective charge ion 10 direction 3 : 0.075 -0.006 -0.057
Linear response progress:
Degree of freedom: 31/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137857765641E+00 -0.13786E+00 0.23311E-02 25186 0.304E-01
RMM: 2 -0.120769821776E+00 0.17088E-01 -0.98084E-03 14855 0.900E-02 0.254E-01
RMM: 3 -0.118189163039E+00 0.25807E-02 -0.30368E-03 15373 0.401E-02 0.127E-01
RMM: 4 -0.118715980463E+00 -0.52682E-03 -0.52930E-04 15670 0.195E-02 0.811E-01
RMM: 5 -0.117018982346E+00 0.16970E-02 -0.27060E-04 15345 0.255E-02 0.106E-01
RMM: 6 -0.116971189987E+00 0.47792E-04 -0.15555E-04 15067 0.227E-02 0.175E-02
RMM: 7 -0.116976006162E+00 -0.48162E-05 -0.22102E-05 15076 0.298E-03 0.626E-03
first order change of Fermi-energy -1.738430470628050E-002
force on displaced ion 11 direction 1 : -48.061 -4.036 24.662
Born effective charge ion 11 direction 1 : -0.140 0.080 0.389
Linear response progress:
Degree of freedom: 32/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139293092201E+00 -0.13929E+00 0.67471E-02 25601 0.314E-01
RMM: 2 -0.119639013010E+00 0.19654E-01 -0.11424E-02 14907 0.971E-02 0.257E-01
RMM: 3 -0.117270720127E+00 0.23683E-02 -0.29832E-03 15470 0.399E-02 0.126E-01
RMM: 4 -0.116966674317E+00 0.30405E-03 -0.46577E-04 15723 0.180E-02 0.492E-01
RMM: 5 -0.116387653782E+00 0.57902E-03 -0.19312E-04 15300 0.162E-02 0.165E-01
RMM: 6 -0.116111503596E+00 0.27615E-03 -0.38966E-05 15392 0.179E-02 0.127E-02
first order change of Fermi-energy 1.963810276426337E-002
force on displaced ion 11 direction 2 : -4.055 -58.457 -8.627
Born effective charge ion 11 direction 2 : -0.008 -0.629 0.331
Linear response progress:
Degree of freedom: 33/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128333761224E+00 -0.12833E+00 0.11082E-02 24371 0.278E-01
RMM: 2 -0.117068339786E+00 0.11265E-01 -0.83987E-03 14966 0.786E-02 0.227E-01
RMM: 3 -0.115060814469E+00 0.20075E-02 -0.21234E-03 15435 0.340E-02 0.113E-01
RMM: 4 -0.114232475384E+00 0.82834E-03 -0.40730E-04 15693 0.155E-02 0.663E-02
RMM: 5 -0.115083431712E+00 -0.85096E-03 -0.91604E-05 15792 0.795E-03 0.665E-01
RMM: 6 -0.113817432175E+00 0.12660E-02 -0.15459E-04 15828 0.218E-02 0.386E-02
RMM: 7 -0.114017123448E+00 -0.19969E-03 -0.44702E-05 15353 0.152E-02 0.113E-02
RMM: 8 -0.114048976798E+00 -0.31853E-04 -0.32660E-06 15020 0.351E-03 0.425E-03
RMM: 9 -0.114051772544E+00 -0.27957E-05 -0.18583E-07 15909 0.511E-04 0.953E-04
first order change of Fermi-energy 1.717239593981290E-002
force on displaced ion 11 direction 3 : 24.643 -8.561 -35.967
Born effective charge ion 11 direction 3 : 0.114 -0.177 -0.117
Linear response progress:
Degree of freedom: 34/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132231602652E+00 -0.13223E+00 0.43419E-02 24278 0.297E-01
RMM: 2 -0.118123939957E+00 0.14108E-01 -0.74468E-03 14565 0.782E-02 0.250E-01
RMM: 3 -0.115776453029E+00 0.23475E-02 -0.29161E-03 15047 0.374E-02 0.126E-01
RMM: 4 -0.115367509958E+00 0.40894E-03 -0.51639E-04 15564 0.180E-02 0.474E-01
RMM: 5 -0.114826565429E+00 0.54094E-03 -0.15649E-04 15072 0.154E-02 0.150E-01
RMM: 6 -0.114606850224E+00 0.21972E-03 -0.18423E-05 14933 0.168E-02 0.128E-02
first order change of Fermi-energy 1.061552636010266E-002
force on displaced ion 12 direction 1 : -44.125 -5.875 23.877
Born effective charge ion 12 direction 1 : -0.164 0.161 -0.575
Linear response progress:
Degree of freedom: 35/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142952862333E+00 -0.14295E+00 0.79882E-03 24487 0.312E-01
RMM: 2 -0.120420503492E+00 0.22532E-01 -0.83310E-03 14851 0.827E-02 0.252E-01
RMM: 3 -0.118566051242E+00 0.18545E-02 -0.21529E-03 15383 0.331E-02 0.132E-01
RMM: 4 -0.118017505018E+00 0.54855E-03 -0.70650E-04 15561 0.195E-02 0.457E-01
RMM: 5 -0.117510877539E+00 0.50663E-03 -0.14579E-04 15167 0.150E-02 0.141E-01
RMM: 6 -0.117360326280E+00 0.15055E-03 -0.37994E-05 15100 0.153E-02 0.126E-02
RMM: 7 -0.117363432133E+00 -0.31059E-05 -0.57144E-06 15654 0.199E-03 0.463E-03
first order change of Fermi-energy 1.671573245426439E-002
force on displaced ion 12 direction 2 : -5.812 -67.878 -8.736
Born effective charge ion 12 direction 2 : 0.037 0.062 -0.233
Linear response progress:
Degree of freedom: 36/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121119789905E+00 -0.12112E+00 0.33157E-02 23065 0.271E-01
RMM: 2 -0.112721678040E+00 0.83981E-02 -0.59136E-03 14524 0.649E-02 0.227E-01
RMM: 3 -0.110966153998E+00 0.17555E-02 -0.19451E-03 14949 0.309E-02 0.116E-01
RMM: 4 -0.110189272338E+00 0.77688E-03 -0.42574E-04 15282 0.153E-02 0.556E-02
RMM: 5 -0.111097912219E+00 -0.90864E-03 -0.94890E-05 15730 0.785E-03 0.684E-01
RMM: 6 -0.109823677445E+00 0.12742E-02 -0.15088E-04 15839 0.218E-02 0.399E-02
RMM: 7 -0.110040062312E+00 -0.21638E-03 -0.41347E-05 15120 0.157E-02 0.116E-02
RMM: 8 -0.110076435230E+00 -0.36373E-04 -0.30211E-06 14738 0.359E-03 0.429E-03
RMM: 9 -0.110079968002E+00 -0.35328E-05 -0.17075E-07 15695 0.519E-04 0.100E-03
first order change of Fermi-energy 1.296051619270600E-003
force on displaced ion 12 direction 3 : 23.673 -8.701 -32.119
Born effective charge ion 12 direction 3 : -0.044 0.145 0.072
Linear response progress:
Degree of freedom: 37/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131649308037E+00 -0.13165E+00 0.28290E-03 23648 0.286E-01
RMM: 2 -0.116698343703E+00 0.14951E-01 -0.68553E-03 14627 0.720E-02 0.234E-01
RMM: 3 -0.114882962299E+00 0.18154E-02 -0.19067E-03 15394 0.306E-02 0.119E-01
RMM: 4 -0.114010353758E+00 0.87261E-03 -0.51327E-04 15657 0.162E-02 0.832E-02
RMM: 5 -0.114641433547E+00 -0.63108E-03 -0.76102E-05 15650 0.727E-03 0.570E-01
RMM: 6 -0.113672864248E+00 0.96857E-03 -0.79417E-05 15778 0.194E-02 0.333E-02
RMM: 7 -0.113820660934E+00 -0.14780E-03 -0.18149E-05 15236 0.129E-02 0.101E-02
RMM: 8 -0.113844124254E+00 -0.23463E-04 0.20320E-07 14918 0.303E-03 0.316E-03
RMM: 9 -0.113847257477E+00 -0.31332E-05 0.56852E-10 15932 0.533E-04 0.813E-04
first order change of Fermi-energy -1.758695713193204E-002
force on displaced ion 13 direction 1 : -47.304 -7.626 27.100
Born effective charge ion 13 direction 1 : -0.100 0.128 0.048
Linear response progress:
Degree of freedom: 38/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146417395283E+00 -0.14642E+00 0.39664E-02 25028 0.323E-01
RMM: 2 -0.123282817960E+00 0.23135E-01 -0.10366E-02 14781 0.933E-02 0.279E-01
RMM: 3 -0.120194680545E+00 0.30881E-02 -0.39911E-03 15070 0.441E-02 0.138E-01
RMM: 4 -0.120475951122E+00 -0.28127E-03 -0.61518E-04 15592 0.203E-02 0.766E-01
RMM: 5 -0.118975953582E+00 0.15000E-02 -0.23835E-04 15240 0.243E-02 0.130E-01
RMM: 6 -0.118806155075E+00 0.16980E-03 -0.58981E-05 14829 0.228E-02 0.158E-02
RMM: 7 -0.118808592056E+00 -0.24370E-05 -0.10420E-06 15322 0.234E-03 0.636E-03
first order change of Fermi-energy 7.357266351259995E-004
force on displaced ion 13 direction 2 : -7.687 -61.948 -5.597
Born effective charge ion 13 direction 2 : 0.195 -0.385 0.134
Linear response progress:
Degree of freedom: 39/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124540377227E+00 -0.12454E+00 0.85376E-03 23129 0.270E-01
RMM: 2 -0.114291691673E+00 0.10249E-01 -0.61197E-03 14605 0.653E-02 0.223E-01
RMM: 3 -0.112552969280E+00 0.17387E-02 -0.17625E-03 15279 0.296E-02 0.114E-01
RMM: 4 -0.112368333262E+00 0.18464E-03 -0.47455E-04 15621 0.169E-02 0.539E-01
RMM: 5 -0.111628048861E+00 0.74028E-03 -0.12477E-04 15281 0.172E-02 0.103E-01
RMM: 6 -0.111574933063E+00 0.53116E-04 -0.68691E-05 14944 0.160E-02 0.118E-02
first order change of Fermi-energy 1.711213822721547E-002
force on displaced ion 13 direction 3 : 27.384 -5.638 -34.078
Born effective charge ion 13 direction 3 : -0.058 -0.084 -0.658
Linear response progress:
Degree of freedom: 40/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126545579746E+00 -0.12655E+00 0.74619E-02 25582 0.324E-01
RMM: 2 -0.112480942446E+00 0.14065E-01 -0.95796E-03 14986 0.885E-02 0.215E-01
RMM: 3 -0.111224683736E+00 0.12563E-02 -0.13943E-03 15685 0.283E-02 0.116E-01
RMM: 4 -0.111220018050E+00 0.46657E-05 -0.41470E-04 15779 0.175E-02 0.564E-01
RMM: 5 -0.110403269911E+00 0.81675E-03 -0.16147E-04 15379 0.180E-02 0.839E-02
RMM: 6 -0.110394024303E+00 0.92456E-05 -0.10305E-04 15262 0.161E-02 0.125E-02
RMM: 7 -0.110400615696E+00 -0.65914E-05 -0.30239E-06 15613 0.229E-03 0.653E-03
first order change of Fermi-energy 6.009475012291876E-002
force on displaced ion 14 direction 1 : -45.153 -7.744 19.436
Born effective charge ion 14 direction 1 : 0.682 -0.849 -0.976
Linear response progress:
Degree of freedom: 41/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151756792727E+00 -0.15176E+00 0.24621E-02 26116 0.349E-01
RMM: 2 -0.121368770493E+00 0.30388E-01 -0.13444E-02 14781 0.104E-01 0.278E-01
RMM: 3 -0.119133111797E+00 0.22357E-02 -0.31571E-03 15267 0.408E-02 0.149E-01
RMM: 4 -0.122278467389E+00 -0.31454E-02 -0.69613E-04 15724 0.227E-02 0.136E+00
RMM: 5 -0.117482111837E+00 0.47964E-02 -0.58605E-04 15637 0.423E-02 0.111E-01
RMM: 6 -0.117908785302E+00 -0.42667E-03 -0.28771E-04 15357 0.340E-02 0.288E-02
RMM: 7 -0.117903593618E+00 0.51917E-05 -0.18319E-05 14836 0.650E-03 0.812E-03
first order change of Fermi-energy -8.109916279914753E-002
force on displaced ion 14 direction 2 : -7.770 -61.538 -6.155
Born effective charge ion 14 direction 2 : -0.458 1.345 0.983
Linear response progress:
Degree of freedom: 42/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118652654836E+00 -0.11865E+00 0.55772E-02 25024 0.302E-01
RMM: 2 -0.107694137588E+00 0.10959E-01 -0.83213E-03 15199 0.799E-02 0.198E-01
RMM: 3 -0.106866515009E+00 0.82762E-03 -0.75169E-04 15609 0.228E-02 0.109E-01
RMM: 4 -0.106198152842E+00 0.66836E-03 -0.34857E-04 15610 0.159E-02 0.308E-02
RMM: 5 -0.106550533051E+00 -0.35238E-03 -0.39533E-05 15937 0.539E-03 0.413E-01
RMM: 6 -0.106107967351E+00 0.44257E-03 -0.66011E-05 15669 0.131E-02 0.250E-02
RMM: 7 -0.106212837988E+00 -0.10487E-03 -0.21419E-05 15397 0.973E-03 0.894E-03
RMM: 8 -0.106230950506E+00 -0.18113E-04 -0.55735E-06 15389 0.235E-03 0.190E-03
RMM: 9 -0.106233018035E+00 -0.20675E-05 -0.46133E-06 16181 0.575E-04 0.800E-04
first order change of Fermi-energy -5.356546878806379E-002
force on displaced ion 14 direction 3 : 19.434 -6.164 -30.519
Born effective charge ion 14 direction 3 : -0.599 0.815 0.768
Linear response progress:
Degree of freedom: 43/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130298210430E+00 -0.13030E+00 0.17076E-01 26028 0.373E-01
RMM: 2 -0.111806895761E+00 0.18491E-01 -0.11804E-02 15209 0.102E-01 0.262E-01
RMM: 3 -0.110140529182E+00 0.16664E-02 -0.19625E-03 15515 0.348E-02 0.273E-01
RMM: 4 -0.115562201549E+00 -0.54217E-02 -0.69774E-04 15595 0.212E-02 0.164E+00
RMM: 5 -0.108248205902E+00 0.73140E-02 -0.16131E-03 15938 0.585E-02 0.109E-01
RMM: 6 -0.108969595615E+00 -0.72139E-03 -0.11106E-03 15591 0.389E-02 0.328E-02
RMM: 7 -0.108940330496E+00 0.29265E-04 -0.59825E-05 15450 0.905E-03 0.144E-02
RMM: 8 -0.108968468106E+00 -0.28138E-04 -0.20033E-05 15929 0.256E-03 0.484E-03
RMM: 9 -0.108968121746E+00 0.34636E-06 -0.13850E-05 16173 0.895E-04 0.170E-03
first order change of Fermi-energy 0.264921903064874
force on displaced ion 15 direction 1 : -58.839 5.409 -11.331
Born effective charge ion 15 direction 1 : 1.460 -2.444 -0.595
Linear response progress:
Degree of freedom: 44/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132138652447E+00 -0.13214E+00 0.48932E-02 25038 0.321E-01
RMM: 2 -0.114281683809E+00 0.17857E-01 -0.10179E-02 14750 0.933E-02 0.248E-01
RMM: 3 -0.112671898110E+00 0.16098E-02 -0.22772E-03 15315 0.360E-02 0.128E-01
RMM: 4 -0.112223344263E+00 0.44855E-03 -0.21177E-04 15676 0.130E-02 0.970E-02
RMM: 5 -0.113615901348E+00 -0.13926E-02 -0.15446E-04 15768 0.963E-03 0.842E-01
RMM: 6 -0.111606525033E+00 0.20094E-02 -0.36040E-04 16043 0.282E-02 0.496E-02
RMM: 7 -0.111887080427E+00 -0.28056E-03 -0.77730E-05 15526 0.194E-02 0.130E-02
RMM: 8 -0.111921422628E+00 -0.34342E-04 -0.61722E-06 15287 0.432E-03 0.527E-03
RMM: 9 -0.111925705537E+00 -0.42829E-05 -0.39318E-07 15955 0.781E-04 0.118E-03
first order change of Fermi-energy -0.124928529526425
force on displaced ion 15 direction 2 : 5.396 -47.056 -20.972
Born effective charge ion 15 direction 2 : 0.494 1.130 0.407
Linear response progress:
Degree of freedom: 45/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123515692701E+00 -0.12352E+00 0.12291E-02 24175 0.294E-01
RMM: 2 -0.110363903340E+00 0.13152E-01 -0.82299E-03 14846 0.803E-02 0.216E-01
RMM: 3 -0.109303294333E+00 0.10606E-02 -0.14383E-03 15128 0.288E-02 0.134E-01
RMM: 4 -0.113965704332E+00 -0.46624E-02 -0.50077E-04 15754 0.187E-02 0.153E+00
RMM: 5 -0.107865597752E+00 0.61001E-02 -0.64380E-04 15827 0.478E-02 0.103E-01
RMM: 6 -0.108643237944E+00 -0.77764E-03 -0.29941E-04 15364 0.363E-02 0.278E-02
RMM: 7 -0.108678112923E+00 -0.34875E-04 -0.18821E-05 14859 0.760E-03 0.778E-03
RMM: 8 -0.108706712059E+00 -0.28599E-04 -0.18624E-06 15764 0.159E-03 0.299E-03
RMM: 9 -0.108709298386E+00 -0.25863E-05 -0.21379E-07 16052 0.496E-04 0.794E-04
first order change of Fermi-energy 4.528801331428189E-002
force on displaced ion 15 direction 3 : -11.340 -20.973 -34.305
Born effective charge ion 15 direction 3 : 0.634 -0.596 0.435
Linear response progress:
Degree of freedom: 46/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143442021776E+00 -0.14344E+00 0.60766E-02 25557 0.327E-01
RMM: 2 -0.124155766988E+00 0.19286E-01 -0.11302E-02 14717 0.101E-01 0.297E-01
RMM: 3 -0.120394731877E+00 0.37610E-02 -0.50371E-03 15302 0.511E-02 0.161E-01
RMM: 4 -0.127283587944E+00 -0.68889E-02 -0.88958E-04 15705 0.252E-02 0.189E+00
RMM: 5 -0.118086946809E+00 0.91966E-02 -0.97966E-04 15721 0.590E-02 0.138E-01
RMM: 6 -0.119113817578E+00 -0.10269E-02 -0.52577E-04 15466 0.458E-02 0.326E-02
RMM: 7 -0.119095345368E+00 0.18472E-04 -0.42493E-05 15038 0.928E-03 0.932E-03
RMM: 8 -0.119117817059E+00 -0.22472E-04 -0.22592E-05 15789 0.178E-03 0.441E-03
RMM: 9 -0.119128082424E+00 -0.10265E-04 -0.23268E-05 15997 0.710E-04 0.827E-04
RMM: 10 -0.119128781765E+00 -0.69934E-06 -0.27652E-05 16100 0.301E-04 0.380E-04
first order change of Fermi-energy 8.963872840508369E-002
force on displaced ion 16 direction 1 : -57.850 4.048 -14.370
Born effective charge ion 16 direction 1 : -0.721 -0.678 -0.608
Linear response progress:
Degree of freedom: 47/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140908323867E+00 -0.14091E+00 0.32155E-02 25596 0.314E-01
RMM: 2 -0.121363061438E+00 0.19545E-01 -0.11287E-02 14754 0.982E-02 0.296E-01
RMM: 3 -0.117716063754E+00 0.36470E-02 -0.50625E-03 15383 0.508E-02 0.155E-01
RMM: 4 -0.122860054529E+00 -0.51440E-02 -0.68547E-04 15609 0.233E-02 0.163E+00
RMM: 5 -0.115995952928E+00 0.68641E-02 -0.83424E-04 15653 0.513E-02 0.135E-01
RMM: 6 -0.116616783010E+00 -0.62083E-03 -0.41171E-04 15456 0.411E-02 0.290E-02
RMM: 7 -0.116588219566E+00 0.28563E-04 -0.42890E-05 14995 0.776E-03 0.822E-03
RMM: 8 -0.116616545232E+00 -0.28326E-04 -0.27632E-06 15788 0.174E-03 0.333E-03
RMM: 9 -0.116623677321E+00 -0.71321E-05 -0.17957E-07 16148 0.559E-04 0.903E-04
first order change of Fermi-energy 0.108049101738383
force on displaced ion 16 direction 2 : 4.057 -52.842 -20.467
Born effective charge ion 16 direction 2 : -0.375 -1.117 -0.660
Linear response progress:
Degree of freedom: 48/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124454714685E+00 -0.12445E+00 0.10942E-02 24023 0.272E-01
RMM: 2 -0.116257750683E+00 0.81970E-02 -0.77544E-03 14826 0.755E-02 0.250E-01
RMM: 3 -0.113578140391E+00 0.26796E-02 -0.32060E-03 15484 0.405E-02 0.122E-01
RMM: 4 -0.115882063367E+00 -0.23039E-02 -0.44230E-04 15665 0.182E-02 0.115E+00
RMM: 5 -0.112461272520E+00 0.34208E-02 -0.40761E-04 15630 0.362E-02 0.112E-01
RMM: 6 -0.112649265460E+00 -0.18799E-03 -0.22236E-04 15388 0.301E-02 0.192E-02
RMM: 7 -0.112636051816E+00 0.13214E-04 -0.18450E-05 14969 0.498E-03 0.655E-03
RMM: 8 -0.112667943428E+00 -0.31892E-04 -0.14576E-06 15926 0.125E-03 0.248E-03
RMM: 9 -0.112677177980E+00 -0.92346E-05 -0.16710E-07 16115 0.446E-04 0.587E-04
first order change of Fermi-energy 9.420158946112922E-002
force on displaced ion 16 direction 3 : -14.361 -20.466 -28.888
Born effective charge ion 16 direction 3 : -0.378 -0.961 -0.605
Linear response progress:
Degree of freedom: 49/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140897373978E+00 -0.14090E+00 0.19825E-02 24578 0.325E-01
RMM: 2 -0.119191841856E+00 0.21706E-01 -0.90902E-03 14702 0.904E-02 0.266E-01
RMM: 3 -0.116678602586E+00 0.25132E-02 -0.31114E-03 15365 0.412E-02 0.145E-01
RMM: 4 -0.120659687644E+00 -0.39811E-02 -0.70513E-04 15656 0.227E-02 0.149E+00
RMM: 5 -0.114934615653E+00 0.57251E-02 -0.81693E-04 15608 0.463E-02 0.116E-01
RMM: 6 -0.115451887297E+00 -0.51727E-03 -0.29219E-04 15239 0.367E-02 0.329E-02
RMM: 7 -0.115454553204E+00 -0.26659E-05 -0.26666E-05 14650 0.719E-03 0.856E-03
first order change of Fermi-energy -0.103582929383916
force on displaced ion 17 direction 1 : -53.583 6.683 -14.230
Born effective charge ion 17 direction 1 : 0.490 0.920 0.993
Linear response progress:
Degree of freedom: 50/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137811614201E+00 -0.13781E+00 -0.53553E-03 23830 0.308E-01
RMM: 2 -0.118440752828E+00 0.19371E-01 -0.76060E-03 14797 0.795E-02 0.251E-01
RMM: 3 -0.116627768082E+00 0.18130E-02 -0.21284E-03 15375 0.333E-02 0.134E-01
RMM: 4 -0.117677359061E+00 -0.10496E-02 -0.59571E-04 15580 0.200E-02 0.938E-01
RMM: 5 -0.115384907411E+00 0.22925E-02 -0.35042E-04 15363 0.292E-02 0.929E-02
RMM: 6 -0.115535976165E+00 -0.15107E-03 -0.12618E-04 14874 0.240E-02 0.195E-02
RMM: 7 -0.115544763891E+00 -0.87877E-05 -0.67335E-06 14578 0.397E-03 0.785E-03
first order change of Fermi-energy 2.307300054957828E-002
force on displaced ion 17 direction 2 : 6.677 -57.452 -23.814
Born effective charge ion 17 direction 2 : -0.172 0.041 -0.469
Linear response progress:
Degree of freedom: 51/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121542928096E+00 -0.12154E+00 0.10374E-02 22424 0.279E-01
RMM: 2 -0.111599483164E+00 0.99434E-02 -0.58935E-03 14694 0.662E-02 0.234E-01
RMM: 3 -0.109975896029E+00 0.16236E-02 -0.18197E-03 15411 0.312E-02 0.131E-01
RMM: 4 -0.114070352758E+00 -0.40945E-02 -0.63588E-04 15767 0.205E-02 0.148E+00
RMM: 5 -0.108353027852E+00 0.57173E-02 -0.69521E-04 15705 0.459E-02 0.100E-01
RMM: 6 -0.109071401159E+00 -0.71837E-03 -0.22775E-04 15100 0.352E-02 0.282E-02
RMM: 7 -0.109116895217E+00 -0.45494E-04 -0.20664E-05 14578 0.727E-03 0.728E-03
RMM: 8 -0.109149472510E+00 -0.32577E-04 -0.17318E-06 15671 0.143E-03 0.325E-03
RMM: 9 -0.109155601171E+00 -0.61287E-05 -0.14679E-07 16047 0.438E-04 0.105E-03
first order change of Fermi-energy -5.559188134360848E-002
force on displaced ion 17 direction 3 : -14.216 -23.753 -34.179
Born effective charge ion 17 direction 3 : 0.175 0.597 0.383
Linear response progress:
Degree of freedom: 52/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146518171863E+00 -0.14652E+00 0.19611E-02 24796 0.325E-01
RMM: 2 -0.124824702561E+00 0.21693E-01 -0.99133E-03 14706 0.936E-02 0.312E-01
RMM: 3 -0.120582145709E+00 0.42426E-02 -0.69090E-03 15052 0.570E-02 0.150E-01
RMM: 4 -0.123771360389E+00 -0.31892E-02 -0.63695E-04 15534 0.225E-02 0.135E+00
RMM: 5 -0.119087477020E+00 0.46839E-02 -0.62378E-04 15528 0.423E-02 0.127E-01
RMM: 6 -0.119326939393E+00 -0.23946E-03 -0.34123E-04 15251 0.354E-02 0.301E-02
RMM: 7 -0.119299099232E+00 0.27840E-04 -0.48484E-06 14735 0.631E-03 0.770E-03
RMM: 8 -0.119333185049E+00 -0.34086E-04 -0.15025E-06 15905 0.156E-03 0.474E-03
RMM: 9 -0.119338935217E+00 -0.57502E-05 0.19220E-06 16239 0.487E-04 0.124E-03
first order change of Fermi-energy -4.257058876326880E-002
force on displaced ion 18 direction 1 : -59.939 12.378 -12.077
Born effective charge ion 18 direction 1 : -1.037 0.720 -0.009
Linear response progress:
Degree of freedom: 53/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134482995508E+00 -0.13448E+00 0.19777E-02 23995 0.305E-01
RMM: 2 -0.118510346160E+00 0.15973E-01 -0.77582E-03 14914 0.803E-02 0.243E-01
RMM: 3 -0.116556749986E+00 0.19536E-02 -0.21054E-03 15391 0.334E-02 0.181E-01
RMM: 4 -0.123720667374E+00 -0.71639E-02 -0.78827E-04 15757 0.223E-02 0.189E+00
RMM: 5 -0.114078857168E+00 0.96418E-02 -0.10648E-03 15966 0.614E-02 0.116E-01
RMM: 6 -0.115309958935E+00 -0.12311E-02 -0.41704E-04 15284 0.438E-02 0.306E-02
RMM: 7 -0.115360776937E+00 -0.50818E-04 -0.30797E-05 14816 0.937E-03 0.103E-02
RMM: 8 -0.115386191072E+00 -0.25414E-04 -0.28990E-06 15596 0.179E-03 0.311E-03
RMM: 9 -0.115390834718E+00 -0.46436E-05 -0.32850E-07 15898 0.618E-04 0.864E-04
first order change of Fermi-energy -3.567162183903960E-002
force on displaced ion 18 direction 2 : 12.384 -53.078 -23.429
Born effective charge ion 18 direction 2 : -0.179 0.215 0.111
Linear response progress:
Degree of freedom: 54/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124705895930E+00 -0.12471E+00 0.14403E-02 23240 0.280E-01
RMM: 2 -0.115510756248E+00 0.91951E-02 -0.68647E-03 14953 0.711E-02 0.244E-01
RMM: 3 -0.113178790129E+00 0.23320E-02 -0.28996E-03 15298 0.383E-02 0.166E-01
RMM: 4 -0.120795152056E+00 -0.76164E-02 -0.81219E-04 15726 0.230E-02 0.195E+00
RMM: 5 -0.110888907758E+00 0.99062E-02 -0.11718E-03 15903 0.617E-02 0.124E-01
RMM: 6 -0.112117276795E+00 -0.12284E-02 -0.47111E-04 15308 0.456E-02 0.352E-02
RMM: 7 -0.112152972457E+00 -0.35696E-04 -0.38651E-05 14860 0.983E-03 0.973E-03
RMM: 8 -0.112190868234E+00 -0.37896E-04 -0.20881E-06 15656 0.192E-03 0.372E-03
RMM: 9 -0.112198051682E+00 -0.71834E-05 0.40351E-08 16069 0.588E-04 0.128E-03
first order change of Fermi-energy -4.971766305905678E-002
force on displaced ion 18 direction 3 : -12.073 -23.428 -31.907
Born effective charge ion 18 direction 3 : -0.518 0.602 -0.020
Linear response progress:
Degree of freedom: 55/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139756250440E+00 -0.13976E+00 0.53687E-02 24283 0.314E-01
RMM: 2 -0.120586278672E+00 0.19170E-01 -0.78829E-03 14776 0.823E-02 0.275E-01
RMM: 3 -0.118161253268E+00 0.24250E-02 -0.36239E-03 15186 0.424E-02 0.193E-01
RMM: 4 -0.127262962142E+00 -0.91017E-02 -0.97514E-04 15686 0.253E-02 0.212E+00
RMM: 5 -0.115465290036E+00 0.11798E-01 -0.16380E-03 15936 0.673E-02 0.138E-01
RMM: 6 -0.116883206075E+00 -0.14179E-02 -0.61651E-04 15521 0.495E-02 0.401E-02
RMM: 7 -0.116901356851E+00 -0.18151E-04 -0.11920E-04 14869 0.109E-02 0.108E-02
RMM: 8 -0.116919143293E+00 -0.17786E-04 -0.58557E-06 15671 0.212E-03 0.350E-03
RMM: 9 -0.116923383432E+00 -0.42401E-05 -0.82051E-07 16089 0.714E-04 0.160E-03
first order change of Fermi-energy 0.115407360105724
force on displaced ion 19 direction 1 : -60.075 7.599 -15.697
Born effective charge ion 19 direction 1 : 0.257 -0.930 -0.262
Linear response progress:
Degree of freedom: 56/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131943854354E+00 -0.13194E+00 0.56524E-02 23885 0.301E-01
RMM: 2 -0.117510983459E+00 0.14433E-01 -0.70247E-03 14792 0.760E-02 0.263E-01
RMM: 3 -0.115390333434E+00 0.21207E-02 -0.31035E-03 15329 0.393E-02 0.144E-01
RMM: 4 -0.118563072986E+00 -0.31727E-02 -0.56207E-04 15679 0.201E-02 0.134E+00
RMM: 5 -0.113954395563E+00 0.46087E-02 -0.59045E-04 15606 0.416E-02 0.117E-01
RMM: 6 -0.114305771622E+00 -0.35138E-03 -0.30509E-04 15260 0.337E-02 0.286E-02
RMM: 7 -0.114302146938E+00 0.36247E-05 -0.69973E-06 14609 0.611E-03 0.851E-03
first order change of Fermi-energy -4.255453750036109E-002
force on displaced ion 19 direction 2 : 7.578 -50.825 -21.253
Born effective charge ion 19 direction 2 : -0.122 0.885 0.791
Linear response progress:
Degree of freedom: 57/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117116698043E+00 -0.11712E+00 0.22999E-02 22410 0.262E-01
RMM: 2 -0.109105297768E+00 0.80114E-02 -0.53817E-03 14868 0.606E-02 0.221E-01
RMM: 3 -0.108013419674E+00 0.10919E-02 -0.10909E-03 15562 0.242E-02 0.125E-01
RMM: 4 -0.111071609083E+00 -0.30582E-02 -0.53465E-04 15730 0.189E-02 0.130E+00
RMM: 5 -0.106616075717E+00 0.44555E-02 -0.52288E-04 15719 0.403E-02 0.894E-02
RMM: 6 -0.107214221729E+00 -0.59815E-03 -0.18459E-04 15163 0.312E-02 0.213E-02
RMM: 7 -0.107274674920E+00 -0.60453E-04 -0.85338E-06 14613 0.629E-03 0.764E-03
RMM: 8 -0.107298865940E+00 -0.24191E-04 -0.12710E-06 15829 0.116E-03 0.223E-03
RMM: 9 -0.107303175501E+00 -0.43096E-05 -0.46881E-07 16003 0.488E-04 0.617E-04
first order change of Fermi-energy 2.997835666422866E-002
force on displaced ion 19 direction 3 : -15.700 -21.152 -34.920
Born effective charge ion 19 direction 3 : -0.075 0.079 0.092
Linear response progress:
Degree of freedom: 58/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139128538916E+00 -0.13913E+00 0.21957E-02 23958 0.311E-01
RMM: 2 -0.119624403901E+00 0.19504E-01 -0.79496E-03 14840 0.794E-02 0.250E-01
RMM: 3 -0.117754052445E+00 0.18704E-02 -0.23239E-03 15225 0.345E-02 0.160E-01
RMM: 4 -0.124835242961E+00 -0.70812E-02 -0.83717E-04 15729 0.231E-02 0.190E+00
RMM: 5 -0.115348177077E+00 0.94871E-02 -0.97260E-04 15914 0.599E-02 0.123E-01
RMM: 6 -0.116522444459E+00 -0.11743E-02 -0.34290E-04 15277 0.447E-02 0.305E-02
RMM: 7 -0.116558428027E+00 -0.35984E-04 0.29668E-05 14705 0.924E-03 0.101E-02
RMM: 8 -0.116589111903E+00 -0.30684E-04 -0.26857E-06 15642 0.181E-03 0.377E-03
RMM: 9 -0.116595440185E+00 -0.63283E-05 -0.18499E-07 15987 0.657E-04 0.750E-04
first order change of Fermi-energy -7.982272697426573E-003
force on displaced ion 20 direction 1 : -63.690 9.432 -18.388
Born effective charge ion 20 direction 1 : 0.187 -0.183 0.001
Linear response progress:
Degree of freedom: 59/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136957672322E+00 -0.13696E+00 0.48171E-02 23664 0.313E-01
RMM: 2 -0.121520226640E+00 0.15437E-01 -0.70672E-03 14704 0.776E-02 0.295E-01
RMM: 3 -0.117904415041E+00 0.36158E-02 -0.61919E-03 15060 0.531E-02 0.195E-01
RMM: 4 -0.128781891473E+00 -0.10877E-01 -0.10910E-03 15627 0.272E-02 0.231E+00
RMM: 5 -0.115009806316E+00 0.13772E-01 -0.17486E-03 15889 0.724E-02 0.150E-01
RMM: 6 -0.116700790611E+00 -0.16910E-02 -0.55837E-04 15327 0.538E-02 0.475E-02
RMM: 7 -0.116723227687E+00 -0.22437E-04 -0.83527E-05 14636 0.121E-02 0.117E-02
RMM: 8 -0.116745371752E+00 -0.22144E-04 -0.38627E-06 15675 0.202E-03 0.455E-03
RMM: 9 -0.116755352914E+00 -0.99812E-05 0.29413E-06 15945 0.820E-04 0.166E-03
first order change of Fermi-energy 0.124448293977908
force on displaced ion 20 direction 2 : 9.431 -50.474 -20.462
Born effective charge ion 20 direction 2 : -0.302 -1.242 -0.684
Linear response progress:
Degree of freedom: 60/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122794514947E+00 -0.12279E+00 0.34184E-02 22300 0.279E-01
RMM: 2 -0.115128479206E+00 0.76660E-02 -0.54998E-03 14804 0.646E-02 0.254E-01
RMM: 3 -0.112642784692E+00 0.24857E-02 -0.36053E-03 15094 0.415E-02 0.139E-01
RMM: 4 -0.117269336870E+00 -0.46266E-02 -0.60610E-04 15682 0.207E-02 0.155E+00
RMM: 5 -0.111041938873E+00 0.62274E-02 -0.80673E-04 15737 0.483E-02 0.114E-01
RMM: 6 -0.111664259279E+00 -0.62232E-03 -0.34898E-04 15176 0.378E-02 0.335E-02
RMM: 7 -0.111681009567E+00 -0.16750E-04 -0.39532E-05 14552 0.765E-03 0.824E-03
RMM: 8 -0.111716605601E+00 -0.35596E-04 -0.25404E-06 15795 0.148E-03 0.384E-03
RMM: 9 -0.111724454395E+00 -0.78488E-05 0.36179E-06 16141 0.475E-04 0.922E-04
first order change of Fermi-energy 7.928574682902756E-002
force on displaced ion 20 direction 3 : -18.388 -20.461 -33.387
Born effective charge ion 20 direction 3 : 0.000 -0.911 -0.424
Linear response progress:
Degree of freedom: 61/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.958635494651E-01 -0.95864E-01 0.42682E-01 26224 0.360E-01
RMM: 2 -0.961060961234E-01 -0.24255E-03 -0.12587E-02 15872 0.931E-02 0.224E-01
RMM: 3 -0.950526966050E-01 0.10534E-02 -0.29559E-03 15468 0.375E-02 0.195E-01
RMM: 4 -0.100308825622E+00 -0.52561E-02 -0.61754E-04 15784 0.203E-02 0.159E+00
RMM: 5 -0.937648659064E-01 0.65440E-02 -0.10108E-03 15806 0.526E-02 0.117E-01
RMM: 6 -0.946122160638E-01 -0.84735E-03 -0.71415E-04 15846 0.415E-02 0.358E-02
RMM: 7 -0.945919746958E-01 0.20241E-04 -0.21990E-05 15447 0.995E-03 0.142E-02
RMM: 8 -0.945762434481E-01 0.15731E-04 -0.71890E-06 15932 0.284E-03 0.425E-03
RMM: 9 -0.945713526061E-01 0.48908E-05 -0.23101E-06 16246 0.997E-04 0.139E-03
first order change of Fermi-energy 0.122563672898390
force on displaced ion 21 direction 1 : -42.581 -1.314 -0.062
Born effective charge ion 21 direction 1 : 1.775 -0.347 -0.293
Linear response progress:
Degree of freedom: 62/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124216157625E+00 -0.12422E+00 0.12203E-01 26514 0.331E-01
RMM: 2 -0.105766890720E+00 0.18449E-01 -0.11881E-02 15488 0.945E-02 0.239E-01
RMM: 3 -0.105090621619E+00 0.67627E-03 -0.14800E-03 15568 0.316E-02 0.144E-01
RMM: 4 -0.106570385942E+00 -0.14798E-02 -0.43722E-04 15690 0.202E-02 0.899E-01
RMM: 5 -0.104485823953E+00 0.20846E-02 -0.30368E-04 15496 0.281E-02 0.121E-01
RMM: 6 -0.104609140695E+00 -0.12332E-03 0.49862E-05 15518 0.259E-02 0.161E-02
RMM: 7 -0.104599470387E+00 0.96703E-05 -0.11615E-04 15631 0.418E-03 0.104E-02
RMM: 8 -0.104576943781E+00 0.22527E-04 -0.86695E-05 16093 0.168E-03 0.277E-03
RMM: 9 -0.104570114858E+00 0.68289E-05 -0.59136E-05 16152 0.911E-04 0.135E-03
first order change of Fermi-energy -0.151245053082183
force on displaced ion 21 direction 2 : -1.316 -51.257 -2.118
Born effective charge ion 21 direction 2 : 0.061 2.522 0.335
Linear response progress:
Degree of freedom: 63/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.981330272597E-01 -0.98133E-01 0.38425E-01 26101 0.352E-01
RMM: 2 -0.964055921732E-01 0.17274E-02 -0.11673E-02 15893 0.900E-02 0.224E-01
RMM: 3 -0.954102185524E-01 0.99537E-03 -0.28339E-03 15344 0.359E-02 0.136E-01
RMM: 4 -0.958566268225E-01 -0.44641E-03 -0.33301E-04 15836 0.168E-02 0.559E-01
RMM: 5 -0.951110525574E-01 0.74557E-03 -0.16264E-04 15427 0.181E-02 0.188E-01
RMM: 6 -0.950114066647E-01 0.99646E-04 -0.43765E-04 15769 0.269E-02 0.170E-02
RMM: 7 -0.949866155137E-01 0.24791E-04 0.21531E-05 15893 0.386E-03 0.978E-03
RMM: 8 -0.949718306863E-01 0.14785E-04 0.37512E-05 15689 0.260E-03 0.278E-03
RMM: 9 -0.949694447565E-01 0.23859E-05 -0.23517E-05 16495 0.724E-04 0.156E-03
first order change of Fermi-energy -1.537731206064930E-002
force on displaced ion 21 direction 3 : -0.065 -2.121 -41.955
Born effective charge ion 21 direction 3 : 0.053 -0.014 1.843
Linear response progress:
Degree of freedom: 64/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120326246822E+00 -0.12033E+00 0.33261E-01 26320 0.380E-01
RMM: 2 -0.105818383433E+00 0.14508E-01 -0.13561E-02 15106 0.986E-02 0.281E-01
RMM: 3 -0.104021082418E+00 0.17973E-02 -0.26487E-03 15321 0.397E-02 0.171E-01
RMM: 4 -0.105989790073E+00 -0.19687E-02 -0.53897E-04 15833 0.225E-02 0.105E+00
RMM: 5 -0.103199324490E+00 0.27905E-02 -0.38657E-04 15497 0.331E-02 0.169E-01
RMM: 6 -0.103327527131E+00 -0.12820E-03 -0.36169E-04 15582 0.331E-02 0.287E-02
RMM: 7 -0.103326451984E+00 0.10751E-05 -0.98139E-05 15607 0.488E-03 0.115E-02
first order change of Fermi-energy -9.152032545440836E-002
force on displaced ion 22 direction 1 : -62.089 0.673 -19.825
Born effective charge ion 22 direction 1 : 1.784 0.268 1.483
Linear response progress:
Degree of freedom: 65/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110946504734E+00 -0.11095E+00 0.40284E-01 26386 0.374E-01
RMM: 2 -0.105632307597E+00 0.53142E-02 -0.13736E-02 15152 0.983E-02 0.273E-01
RMM: 3 -0.103873591612E+00 0.17587E-02 -0.27136E-03 15243 0.398E-02 0.167E-01
RMM: 4 -0.105798523910E+00 -0.19249E-02 -0.50503E-04 15842 0.222E-02 0.104E+00
RMM: 5 -0.103073119936E+00 0.27254E-02 -0.42051E-04 15518 0.328E-02 0.163E-01
RMM: 6 -0.103208547025E+00 -0.13543E-03 -0.30069E-04 15547 0.326E-02 0.281E-02
RMM: 7 -0.103202057182E+00 0.64898E-05 -0.15067E-05 15609 0.505E-03 0.115E-02
first order change of Fermi-energy -9.614115742234697E-002
force on displaced ion 22 direction 2 : 0.679 -58.896 -17.542
Born effective charge ion 22 direction 2 : -0.047 2.466 1.266
Linear response progress:
Degree of freedom: 66/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112633546480E+00 -0.11263E+00 0.46198E-02 25278 0.277E-01
RMM: 2 -0.102633707103E+00 0.99998E-02 -0.68209E-03 14702 0.714E-02 0.222E-01
RMM: 3 -0.102254073366E+00 0.37963E-03 -0.10864E-03 15566 0.273E-02 0.456E-01
RMM: 4 -0.102890039660E+00 -0.63597E-03 -0.44460E-04 15285 0.183E-02 0.734E-01
RMM: 5 -0.101523279125E+00 0.13668E-02 -0.47906E-04 15649 0.364E-02 0.671E-02
RMM: 6 -0.101638283925E+00 -0.11500E-03 -0.30972E-04 15363 0.183E-02 0.169E-02
RMM: 7 -0.101640759151E+00 -0.24752E-05 0.35311E-05 15448 0.400E-03 0.668E-03
first order change of Fermi-energy 0.130834763308940
force on displaced ion 22 direction 3 : -19.827 -17.552 -30.230
Born effective charge ion 22 direction 3 : -0.058 0.054 1.109
Linear response progress:
Degree of freedom: 67/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135807847857E+00 -0.13581E+00 -0.14346E-02 24976 0.294E-01
RMM: 2 -0.121229301862E+00 0.14579E-01 -0.99360E-03 14827 0.858E-02 0.102E+00
RMM: 3 -0.127241800332E+01 -0.11512E+01 -0.13637E-01 18094 0.224E-01 0.330E+01
RMM: 4 0.352553259268E+00 0.16250E+01 -0.17472E-01 19114 0.771E-01 0.193E+00
RMM: 5 -0.984862678507E-01 -0.45104E+00 -0.51568E-02 17719 0.564E-01 0.411E-01
RMM: 6 -0.114924096078E+00 -0.16438E-01 -0.10910E-03 15053 0.147E-01 0.714E-02
RMM: 7 -0.115730526332E+00 -0.80643E-03 -0.80548E-04 14836 0.307E-02 0.458E-02
RMM: 8 -0.115695463641E+00 0.35063E-04 -0.70847E-05 15540 0.619E-03 0.176E-02
RMM: 9 -0.115708818941E+00 -0.13355E-04 -0.60072E-05 15720 0.253E-03 0.257E-03
RMM: 10 -0.115711674336E+00 -0.28554E-05 -0.71776E-05 15812 0.109E-03 0.102E-03
first order change of Fermi-energy 0.307153421022233
force on displaced ion 23 direction 1 : -39.455 -23.102 0.519
Born effective charge ion 23 direction 1 : -0.620 0.150 -1.432
Linear response progress:
Degree of freedom: 68/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131647410230E+00 -0.13165E+00 0.53138E-03 24885 0.287E-01
RMM: 2 -0.123776938139E+00 0.78705E-02 -0.10041E-02 14701 0.812E-02 0.169E+00
RMM: 3 -0.334412774626E+01 -0.32204E+01 -0.34720E-01 20099 0.369E-01 0.487E+01
RMM: 4 0.901931917431E+00 0.42461E+01 -0.42460E-01 21705 0.108E+00 0.284E+00
RMM: 5 -0.776197015049E-01 -0.97955E+00 -0.99706E-02 20939 0.767E-01 0.618E-01
RMM: 6 -0.113092723412E+00 -0.35473E-01 -0.51854E-03 15571 0.208E-01 0.106E-01
RMM: 7 -0.114635182178E+00 -0.15425E-02 -0.27522E-03 15190 0.443E-02 0.545E-02
RMM: 8 -0.114456707879E+00 0.17847E-03 -0.51092E-04 15409 0.937E-03 0.247E-02
RMM: 9 -0.114460667184E+00 -0.39593E-05 -0.57192E-04 15925 0.286E-03 0.427E-03
RMM: 10 -0.114474244788E+00 -0.13578E-04 -0.65088E-04 15782 0.142E-03 0.152E-03
RMM: 11 -0.114470715480E+00 0.35293E-05 -0.63707E-04 16337 0.460E-04 0.559E-04
RMM: 12 -0.114475045769E+00 -0.43303E-05 -0.69366E-04 16998 0.184E-04 0.180E-04
RMM: 13 -0.114472940786E+00 0.21050E-05 -0.66951E-04 17283 0.136E-04 0.964E-05
RMM: 14 -0.114474634306E+00 -0.16935E-05 -0.68204E-04 17459 0.119E-04 0.178E-04
RMM: 15 -0.114473300030E+00 0.13343E-05 -0.67612E-04 17549 0.111E-04 0.959E-05
RMM: 16 -0.114473644360E+00 -0.34433E-06 -0.67407E-04 17253 0.108E-04 0.186E-05
RMM: 17 -0.114473854763E+00 -0.21040E-06 -0.68052E-04 17537 0.107E-04 0.142E-05
first order change of Fermi-energy 0.659571588804586
force on displaced ion 23 direction 2 : -23.087 -35.744 -10.581
Born effective charge ion 23 direction 2 : 0.173 0.335 -2.567
Linear response progress:
Degree of freedom: 69/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127179926044E+00 -0.12718E+00 0.40921E-02 24706 0.295E-01
RMM: 2 -0.113785248062E+00 0.13395E-01 -0.10106E-02 14807 0.823E-02 0.754E-01
RMM: 3 -0.728062303974E+00 -0.61428E+00 -0.54559E-02 17296 0.164E-01 0.180E+01
RMM: 4 0.261600228667E-01 0.75422E+00 -0.78100E-02 17876 0.476E-01 0.103E+00
RMM: 5 -0.105299936180E+00 -0.13146E+00 -0.19736E-02 15938 0.339E-01 0.229E-01
RMM: 6 -0.110302052612E+00 -0.50021E-02 -0.97915E-04 14951 0.868E-02 0.630E-02
RMM: 7 -0.110513718670E+00 -0.21167E-03 -0.40816E-04 14586 0.163E-02 0.230E-02
RMM: 8 -0.110514615275E+00 -0.89661E-06 -0.18646E-05 15508 0.488E-03 0.528E-03
first order change of Fermi-energy 0.226647266891455
force on displaced ion 23 direction 3 : 0.470 -10.531 -40.257
Born effective charge ion 23 direction 3 : -0.226 0.083 -0.755
Linear response progress:
Degree of freedom: 70/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134433542702E+00 -0.13443E+00 0.24828E-02 24795 0.309E-01
RMM: 2 -0.117588105857E+00 0.16845E-01 -0.82028E-03 15071 0.830E-02 0.223E-01
RMM: 3 -0.116577279196E+00 0.10108E-02 -0.15129E-03 15528 0.300E-02 0.572E-01
RMM: 4 -0.116464572643E+00 0.11271E-03 -0.47142E-04 15028 0.206E-02 0.594E-01
RMM: 5 -0.114788645742E+00 0.16759E-02 -0.11208E-03 15717 0.361E-02 0.371E-02
RMM: 6 -0.114768677590E+00 0.19968E-04 -0.15614E-04 14811 0.119E-02 0.125E-02
RMM: 7 -0.114770168785E+00 -0.14912E-05 -0.86763E-06 15277 0.270E-03 0.411E-03
first order change of Fermi-energy -2.910307826777814E-002
force on displaced ion 24 direction 1 : -50.528 3.307 9.686
Born effective charge ion 24 direction 1 : -0.129 -0.120 0.127
Linear response progress:
Degree of freedom: 71/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124287996671E+00 -0.12429E+00 0.32702E-02 23792 0.285E-01
RMM: 2 -0.113289940742E+00 0.10998E-01 -0.70299E-03 15163 0.743E-02 0.245E-01
RMM: 3 -0.143111987198E+00 -0.29822E-01 -0.40557E-03 15649 0.464E-02 0.382E+00
RMM: 4 -0.105884579837E+00 0.37227E-01 -0.41414E-03 15697 0.115E-01 0.267E-01
RMM: 5 -0.111036048710E+00 -0.51515E-02 -0.13150E-03 15381 0.821E-02 0.831E-02
RMM: 6 -0.111142455900E+00 -0.10641E-03 -0.31046E-04 14906 0.237E-02 0.156E-02
RMM: 7 -0.111140794066E+00 0.16618E-05 -0.11328E-05 15324 0.399E-03 0.614E-03
first order change of Fermi-energy -0.108302729536691
force on displaced ion 24 direction 2 : 3.299 -33.195 -4.237
Born effective charge ion 24 direction 2 : -0.264 -0.134 0.679
Linear response progress:
Degree of freedom: 72/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139297481058E+00 -0.13930E+00 0.18813E-03 25132 0.313E-01
RMM: 2 -0.118747390311E+00 0.20550E-01 -0.95378E-03 15026 0.889E-02 0.440E-01
RMM: 3 -0.285013085858E+00 -0.16627E+00 -0.20287E-02 16098 0.967E-02 0.890E+00
RMM: 4 -0.826466710762E-01 0.20237E+00 -0.21212E-02 16278 0.254E-01 0.561E-01
RMM: 5 -0.113682318266E+00 -0.31036E-01 -0.59976E-03 15569 0.179E-01 0.135E-01
RMM: 6 -0.114964303291E+00 -0.12820E-02 -0.53890E-04 14898 0.496E-02 0.494E-02
RMM: 7 -0.114965713156E+00 -0.14099E-05 -0.10559E-04 15032 0.916E-03 0.160E-02
RMM: 8 -0.114992530999E+00 -0.26818E-04 -0.89724E-06 15679 0.351E-03 0.329E-03
RMM: 9 -0.114999358517E+00 -0.68275E-05 -0.13597E-06 15781 0.136E-03 0.860E-04
first order change of Fermi-energy -2.975243555800589E-002
force on displaced ion 24 direction 3 : 9.640 -4.251 -43.632
Born effective charge ion 24 direction 3 : -0.259 0.058 0.343
Linear response progress:
Degree of freedom: 73/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132360658437E+00 -0.13236E+00 0.25027E-02 24898 0.312E-01
RMM: 2 -0.115776987484E+00 0.16584E-01 -0.87273E-03 15122 0.885E-02 0.208E-01
RMM: 3 -0.117443510361E+00 -0.16665E-02 -0.15114E-03 15643 0.314E-02 0.121E+00
RMM: 4 -0.113833860831E+00 0.36096E-02 -0.55257E-04 15160 0.385E-02 0.237E-01
RMM: 5 -0.113534182788E+00 0.29968E-03 -0.65400E-04 15274 0.384E-02 0.370E-02
RMM: 6 -0.113396330017E+00 0.13785E-03 -0.33632E-05 15539 0.548E-03 0.119E-02
RMM: 7 -0.113407431717E+00 -0.11102E-04 -0.53663E-06 15775 0.187E-03 0.690E-03
RMM: 8 -0.113414119534E+00 -0.66878E-05 -0.36998E-07 15999 0.617E-04 0.152E-03
first order change of Fermi-energy 2.132451572400829E-003
force on displaced ion 25 direction 1 : -42.384 6.319 -6.931
Born effective charge ion 25 direction 1 : -0.290 -0.092 -0.300
Linear response progress:
Degree of freedom: 74/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136446719468E+00 -0.13645E+00 0.30471E-03 24587 0.308E-01
RMM: 2 -0.117503997247E+00 0.18943E-01 -0.78700E-03 15168 0.819E-02 0.264E-01
RMM: 3 -0.136251640071E+00 -0.18748E-01 -0.32991E-03 15700 0.444E-02 0.311E+00
RMM: 4 -0.111625849359E+00 0.24626E-01 -0.29187E-03 15527 0.951E-02 0.228E-01
RMM: 5 -0.114642936274E+00 -0.30171E-02 -0.14135E-03 15256 0.740E-02 0.968E-02
RMM: 6 -0.114550540463E+00 0.92396E-04 -0.10102E-04 14735 0.169E-02 0.129E-02
RMM: 7 -0.114555551323E+00 -0.50109E-05 -0.78678E-06 15761 0.254E-03 0.525E-03
first order change of Fermi-energy 2.577350604929807E-002
force on displaced ion 25 direction 2 : 6.355 -52.797 9.048
Born effective charge ion 25 direction 2 : -0.036 0.165 0.120
Linear response progress:
Degree of freedom: 75/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125745404584E+00 -0.12575E+00 0.32426E-02 23793 0.292E-01
RMM: 2 -0.113482528551E+00 0.12263E-01 -0.72053E-03 15377 0.764E-02 0.228E-01
RMM: 3 -0.128394019771E+00 -0.14911E-01 -0.24383E-03 15633 0.392E-02 0.276E+00
RMM: 4 -0.108942760794E+00 0.19451E-01 -0.23343E-03 15507 0.850E-02 0.215E-01
RMM: 5 -0.111301022417E+00 -0.23583E-02 -0.10807E-03 15300 0.668E-02 0.565E-02
RMM: 6 -0.111243475800E+00 0.57547E-04 -0.14081E-04 14788 0.135E-02 0.207E-02
RMM: 7 -0.111265163012E+00 -0.21687E-04 -0.63177E-06 15735 0.227E-03 0.705E-03
RMM: 8 -0.111280911902E+00 -0.15749E-04 -0.66295E-07 15711 0.984E-04 0.136E-03
RMM: 9 -0.111286406299E+00 -0.54944E-05 -0.25456E-07 15751 0.502E-04 0.415E-04
first order change of Fermi-energy -8.197538928699233E-002
force on displaced ion 25 direction 3 : -6.928 8.976 -34.936
Born effective charge ion 25 direction 3 : -0.369 -0.235 0.157
Linear response progress:
Degree of freedom: 76/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133822057796E+00 -0.13382E+00 0.36699E-02 24655 0.304E-01
RMM: 2 -0.118736334856E+00 0.15086E-01 -0.79205E-03 15220 0.798E-02 0.540E-01
RMM: 3 -0.412144529543E+00 -0.29341E+00 -0.53826E-02 16439 0.119E-01 0.117E+01
RMM: 4 -0.582322664543E-01 0.35391E+00 -0.36839E-02 16704 0.327E-01 0.700E-01
RMM: 5 -0.113111986028E+00 -0.54880E-01 -0.10105E-02 15484 0.230E-01 0.165E-01
RMM: 6 -0.115360085215E+00 -0.22481E-02 -0.82758E-04 15078 0.619E-02 0.580E-02
RMM: 7 -0.115383972420E+00 -0.23887E-04 -0.41574E-05 14920 0.113E-02 0.180E-02
RMM: 8 -0.115419165974E+00 -0.35194E-04 -0.83961E-06 15620 0.442E-03 0.414E-03
RMM: 9 -0.115424485986E+00 -0.53200E-05 -0.99713E-07 15761 0.162E-03 0.106E-03
first order change of Fermi-energy -1.376805080917087E-002
force on displaced ion 26 direction 1 : -50.755 8.331 2.868
Born effective charge ion 26 direction 1 : 0.310 0.003 0.085
Linear response progress:
Degree of freedom: 77/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124012331837E+00 -0.12401E+00 0.27119E-02 23890 0.285E-01
RMM: 2 -0.113248919167E+00 0.10763E-01 -0.66860E-03 15356 0.732E-02 0.426E-01
RMM: 3 -0.281471570633E+00 -0.16822E+00 -0.16234E-02 16157 0.913E-02 0.894E+00
RMM: 4 -0.779009051609E-01 0.20357E+00 -0.21903E-02 16421 0.256E-01 0.532E-01
RMM: 5 -0.109536523957E+00 -0.31636E-01 -0.64181E-03 15446 0.182E-01 0.128E-01
RMM: 6 -0.110743278732E+00 -0.12068E-02 -0.51895E-04 14849 0.474E-02 0.546E-02
RMM: 7 -0.110772584178E+00 -0.29305E-04 -0.27761E-05 14929 0.814E-03 0.142E-02
RMM: 8 -0.110810957466E+00 -0.38373E-04 -0.12457E-05 15640 0.362E-03 0.269E-03
RMM: 9 -0.110816735325E+00 -0.57779E-05 -0.22437E-06 15808 0.124E-03 0.813E-04
first order change of Fermi-energy -2.199843634818066E-002
force on displaced ion 26 direction 2 : 8.334 -31.203 0.438
Born effective charge ion 26 direction 2 : 0.026 0.076 0.242
Linear response progress:
Degree of freedom: 78/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135453356956E+00 -0.13545E+00 0.36490E-02 25306 0.308E-01
RMM: 2 -0.117213032280E+00 0.18240E-01 -0.10394E-02 15252 0.912E-02 0.312E-01
RMM: 3 -0.169022260597E+00 -0.51809E-01 -0.79261E-03 15829 0.642E-02 0.504E+00
RMM: 4 -0.104224362044E+00 0.64798E-01 -0.71765E-03 15666 0.150E-01 0.349E-01
RMM: 5 -0.113521022946E+00 -0.92967E-02 -0.20235E-03 15351 0.106E-01 0.897E-02
RMM: 6 -0.113789044124E+00 -0.26802E-03 -0.30895E-04 14786 0.302E-02 0.333E-02
RMM: 7 -0.113776590395E+00 0.12454E-04 -0.22894E-05 15242 0.561E-03 0.944E-03
RMM: 8 -0.113801779242E+00 -0.25189E-04 -0.32086E-06 15750 0.223E-03 0.287E-03
RMM: 9 -0.113810410467E+00 -0.86312E-05 -0.12108E-06 15861 0.846E-04 0.773E-04
first order change of Fermi-energy 0.189684000905765
force on displaced ion 26 direction 3 : 2.870 0.436 -43.835
Born effective charge ion 26 direction 3 : -0.103 0.246 -1.078
Linear response progress:
Degree of freedom: 79/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123564713627E+00 -0.12356E+00 0.24607E-01 24906 0.371E-01
RMM: 2 -0.126690810102E+00 -0.31261E-02 -0.10709E-02 14877 0.907E-02 0.237E+00
RMM: 3 -0.654872512174E+01 -0.64220E+01 -0.55241E-01 21409 0.520E-01 0.647E+01
RMM: 4 0.168594543323E+01 0.82347E+01 -0.78239E-01 23652 0.136E+00 0.374E+00
RMM: 5 -0.480496646093E-01 -0.17340E+01 -0.18266E-01 23089 0.936E-01 0.796E-01
RMM: 6 -0.109369225306E+00 -0.61320E-01 -0.76111E-03 16611 0.270E-01 0.147E-01
RMM: 7 -0.112461142236E+00 -0.30919E-02 -0.85955E-03 14987 0.601E-02 0.102E-01
RMM: 8 -0.112204383913E+00 0.25676E-03 -0.19222E-03 15017 0.127E-02 0.216E-02
RMM: 9 -0.112213483206E+00 -0.90993E-05 -0.57443E-04 15759 0.515E-03 0.676E-03
RMM: 10 -0.112224573318E+00 -0.11090E-04 -0.60949E-04 15803 0.244E-03 0.348E-03
RMM: 11 -0.112222552404E+00 0.20209E-05 -0.55307E-04 16589 0.681E-04 0.663E-04
RMM: 12 -0.112237431009E+00 -0.14879E-04 -0.69633E-04 16844 0.322E-04 0.314E-04
RMM: 13 -0.112222775633E+00 0.14655E-04 -0.56508E-04 17423 0.213E-04 0.221E-04
RMM: 14 -0.112231197572E+00 -0.84219E-05 -0.64997E-04 17399 0.178E-04 0.113E-04
RMM: 15 -0.112228409163E+00 0.27884E-05 -0.62668E-04 18029 0.154E-04 0.104E-04
RMM: 16 -0.112229737139E+00 -0.13280E-05 -0.64424E-04 18072 0.148E-04 0.193E-05
RMM: 17 -0.112228030387E+00 0.17068E-05 -0.62788E-04 18310 0.146E-04 0.216E-05
first order change of Fermi-energy -0.834817322992620
force on displaced ion 27 direction 1 : -56.095 -20.041 11.276
Born effective charge ion 27 direction 1 : 1.354 0.156 3.063
Linear response progress:
Degree of freedom: 80/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113578416319E+00 -0.11358E+00 0.67813E-02 22969 0.296E-01
RMM: 2 -0.115286127028E+00 -0.17077E-02 -0.73613E-03 15345 0.726E-02 0.201E+00
RMM: 3 -0.468649500781E+01 -0.45712E+01 -0.45323E-01 21001 0.441E-01 0.561E+01
RMM: 4 0.124769240476E+01 0.59342E+01 -0.56369E-01 22618 0.121E+00 0.325E+00
RMM: 5 -0.550943238065E-01 -0.13028E+01 -0.12260E-01 21229 0.849E-01 0.709E-01
RMM: 6 -0.103278114764E+00 -0.48184E-01 -0.43792E-03 16160 0.236E-01 0.123E-01
RMM: 7 -0.105660158187E+00 -0.23820E-02 -0.25288E-03 14809 0.514E-02 0.637E-02
RMM: 8 -0.105508962109E+00 0.15120E-03 -0.27064E-04 15191 0.111E-02 0.232E-02
RMM: 9 -0.105516698666E+00 -0.77366E-05 0.67326E-05 15957 0.325E-03 0.370E-03
first order change of Fermi-energy -0.624639551232986
force on displaced ion 27 direction 2 : -20.039 -29.957 -2.682
Born effective charge ion 27 direction 2 : 0.467 -0.136 2.533
Linear response progress:
Degree of freedom: 81/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122168614499E+00 -0.12217E+00 0.29573E-01 25084 0.387E-01
RMM: 2 -0.114375363578E+00 0.77933E-02 -0.13141E-02 14642 0.103E-01 0.112E+00
RMM: 3 -0.144762967402E+01 -0.13333E+01 -0.11043E-01 18172 0.248E-01 0.348E+01
RMM: 4 0.411914430990E+00 0.18595E+01 -0.20217E-01 19520 0.808E-01 0.204E+00
RMM: 5 -0.916933882823E-01 -0.50361E+00 -0.65084E-02 19482 0.591E-01 0.454E-01
RMM: 6 -0.109277576836E+00 -0.17584E-01 -0.28623E-03 15386 0.159E-01 0.790E-02
RMM: 7 -0.110050517302E+00 -0.77294E-03 -0.81857E-04 14468 0.322E-02 0.425E-02
RMM: 8 -0.110000138898E+00 0.50378E-04 0.35063E-05 15387 0.729E-03 0.213E-02
RMM: 9 -0.110011289824E+00 -0.11151E-04 0.12503E-05 15829 0.272E-03 0.371E-03
RMM: 10 -0.110015721644E+00 -0.44318E-05 0.10172E-05 15728 0.153E-03 0.286E-03
first order change of Fermi-energy -0.402553747053269
force on displaced ion 27 direction 3 : 11.294 -2.653 -47.460
Born effective charge ion 27 direction 3 : -0.128 -0.350 2.856
Linear response progress:
Degree of freedom: 82/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121658315741E+00 -0.12166E+00 0.25495E-01 25556 0.395E-01
RMM: 2 -0.108710706991E+00 0.12948E-01 0.99686E-03 15127 0.102E-01 0.367E-01
RMM: 3 -0.141087171208E+00 -0.32376E-01 -0.39119E-03 15550 0.571E-02 0.385E+00
RMM: 4 -0.103542035541E+00 0.37545E-01 -0.45482E-03 15392 0.117E-01 0.373E-01
RMM: 5 -0.108908733298E+00 -0.53667E-02 -0.26743E-03 15314 0.953E-02 0.108E-01
RMM: 6 -0.108673071714E+00 0.23566E-03 -0.32947E-04 14601 0.209E-02 0.280E-02
RMM: 7 -0.108668711462E+00 0.43603E-05 -0.18286E-05 15901 0.392E-03 0.966E-03
first order change of Fermi-energy -0.187481098807618
force on displaced ion 28 direction 1 : -69.005 33.239 -11.979
Born effective charge ion 28 direction 1 : 1.266 -0.973 -0.209
Linear response progress:
Degree of freedom: 83/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109730724548E+00 -0.10973E+00 0.94627E-02 24641 0.314E-01
RMM: 2 -0.101395818336E+00 0.83349E-02 -0.36472E-03 14786 0.804E-02 0.311E-01
RMM: 3 -0.138327145994E+00 -0.36931E-01 -0.35276E-03 15667 0.501E-02 0.417E+00
RMM: 4 -0.938928888171E-01 0.44434E-01 -0.51172E-03 15668 0.126E-01 0.292E-01
RMM: 5 -0.100648249987E+00 -0.67554E-02 -0.20817E-03 15179 0.959E-02 0.939E-02
RMM: 6 -0.100742878824E+00 -0.94629E-04 -0.17887E-04 14554 0.229E-02 0.329E-02
RMM: 7 -0.100761913958E+00 -0.19035E-04 -0.11757E-05 15779 0.341E-03 0.114E-02
RMM: 8 -0.100785839919E+00 -0.23926E-04 -0.23882E-06 15642 0.211E-03 0.272E-03
RMM: 9 -0.100786762944E+00 -0.92303E-06 -0.49334E-07 15904 0.836E-04 0.207E-03
first order change of Fermi-energy 7.919577879333950E-003
force on displaced ion 28 direction 2 : 33.229 -36.825 7.418
Born effective charge ion 28 direction 2 : -0.335 1.271 0.375
Linear response progress:
Degree of freedom: 84/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130652180206E+00 -0.13065E+00 0.71260E-02 25632 0.356E-01
RMM: 2 -0.105131290862E+00 0.25521E-01 -0.13165E-02 15353 0.970E-02 0.389E-01
RMM: 3 -0.204431499606E+00 -0.99300E-01 -0.17839E-02 15691 0.805E-02 0.683E+00
RMM: 4 -0.844187194019E-01 0.12001E+00 -0.13486E-02 15938 0.201E-01 0.447E-01
RMM: 5 -0.103203617125E+00 -0.18785E-01 -0.40870E-03 15567 0.151E-01 0.150E-01
RMM: 6 -0.103658616297E+00 -0.45500E-03 -0.74904E-04 15000 0.376E-02 0.421E-02
RMM: 7 -0.103612112125E+00 0.46504E-04 -0.51999E-05 15770 0.588E-03 0.167E-02
RMM: 8 -0.103625505185E+00 -0.13393E-04 -0.18044E-05 15645 0.275E-03 0.402E-03
RMM: 9 -0.103627551595E+00 -0.20464E-05 -0.14659E-05 15928 0.124E-03 0.185E-03
first order change of Fermi-energy -0.436338724124741
force on displaced ion 28 direction 3 : -11.960 7.437 -43.524
Born effective charge ion 28 direction 3 : -0.538 -0.748 3.858
Linear response progress:
Degree of freedom: 85/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133816502852E+00 -0.13382E+00 0.86189E-02 25013 0.359E-01
RMM: 2 -0.109790386498E+00 0.24026E-01 -0.14417E-02 15018 0.103E-01 0.559E-01
RMM: 3 -0.404337326381E+00 -0.29455E+00 -0.24722E-02 16182 0.116E-01 0.118E+01
RMM: 4 -0.497236189862E-01 0.35461E+00 -0.37584E-02 16757 0.330E-01 0.702E-01
RMM: 5 -0.106227894298E+00 -0.56504E-01 -0.11550E-02 16246 0.240E-01 0.199E-01
RMM: 6 -0.108166546479E+00 -0.19387E-02 -0.32821E-03 15199 0.607E-02 0.748E-02
RMM: 7 -0.107952301474E+00 0.21425E-03 -0.97577E-05 15422 0.909E-03 0.234E-02
RMM: 8 -0.107977431350E+00 -0.25130E-04 -0.65401E-06 15562 0.375E-03 0.436E-03
RMM: 9 -0.107986129475E+00 -0.86981E-05 -0.11870E-06 15798 0.185E-03 0.170E-03
first order change of Fermi-energy 0.468309411366152
force on displaced ion 29 direction 1 : -44.636 -8.944 2.230
Born effective charge ion 29 direction 1 : 2.249 1.376 -1.430
Linear response progress:
Degree of freedom: 86/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126157305044E+00 -0.12616E+00 0.61249E-02 24682 0.344E-01
RMM: 2 -0.106256449264E+00 0.19901E-01 -0.91107E-03 15071 0.814E-02 0.327E-01
RMM: 3 -0.150696105395E+00 -0.44440E-01 -0.45215E-03 15606 0.525E-02 0.461E+00
RMM: 4 -0.965122757620E-01 0.54184E-01 -0.64066E-03 15889 0.139E-01 0.322E-01
RMM: 5 -0.104633773401E+00 -0.81215E-02 -0.27910E-03 15501 0.105E-01 0.113E-01
RMM: 6 -0.104718422705E+00 -0.84649E-04 -0.31121E-04 14903 0.249E-02 0.218E-02
RMM: 7 -0.104742558991E+00 -0.24136E-04 -0.12737E-05 15809 0.340E-03 0.143E-02
RMM: 8 -0.104778454293E+00 -0.35895E-04 -0.36452E-06 15613 0.216E-03 0.260E-03
RMM: 9 -0.104775601098E+00 0.28532E-05 -0.77422E-07 15996 0.788E-04 0.195E-03
first order change of Fermi-energy 8.766166785690865E-002
force on displaced ion 29 direction 2 : -8.932 -46.095 33.455
Born effective charge ion 29 direction 2 : 0.795 0.990 -0.074
Linear response progress:
Degree of freedom: 87/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152203829682E+00 -0.15220E+00 0.42047E-03 25129 0.386E-01
RMM: 2 -0.113359320766E+00 0.38845E-01 -0.13826E-02 14797 0.949E-02 0.501E-01
RMM: 3 -0.291788739003E+00 -0.17843E+00 -0.15212E-02 16007 0.947E-02 0.919E+00
RMM: 4 -0.764910277335E-01 0.21530E+00 -0.24193E-02 16443 0.263E-01 0.562E-01
RMM: 5 -0.110278619760E+00 -0.33788E-01 -0.88894E-03 16050 0.192E-01 0.187E-01
RMM: 6 -0.111084770094E+00 -0.80615E-03 -0.15652E-03 14991 0.491E-02 0.441E-02
RMM: 7 -0.111015634146E+00 0.69136E-04 -0.51486E-05 15492 0.668E-03 0.164E-02
RMM: 8 -0.111045015325E+00 -0.29381E-04 -0.84511E-06 15559 0.339E-03 0.347E-03
RMM: 9 -0.111044997092E+00 0.18232E-07 -0.12116E-06 15872 0.131E-03 0.123E-03
first order change of Fermi-energy 5.686893264877924E-002
force on displaced ion 29 direction 3 : 2.226 33.451 -64.791
Born effective charge ion 29 direction 3 : -0.156 -0.533 -0.124
Linear response progress:
Degree of freedom: 88/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166755730722E+00 -0.16676E+00 -0.81691E-02 25734 0.403E-01
RMM: 2 -0.116450782888E+00 0.50305E-01 -0.14728E-02 14710 0.104E-01 0.294E-01
RMM: 3 -0.116924833589E+00 -0.47405E-03 -0.17044E-03 15243 0.356E-02 0.865E-01
RMM: 4 -0.115731062789E+00 0.11938E-02 -0.83904E-04 14906 0.290E-02 0.578E-01
RMM: 5 -0.114626730611E+00 0.11043E-02 -0.14689E-03 15542 0.416E-02 0.556E-02
RMM: 6 -0.114433846671E+00 0.19288E-03 -0.10092E-04 14958 0.119E-02 0.141E-02
RMM: 7 -0.114448683122E+00 -0.14836E-04 -0.13475E-05 15586 0.352E-03 0.572E-03
RMM: 8 -0.114460217914E+00 -0.11535E-04 -0.48350E-06 16024 0.149E-03 0.230E-03
RMM: 9 -0.114460153221E+00 0.64693E-07 -0.12904E-06 16092 0.779E-04 0.111E-03
first order change of Fermi-energy 0.251463363530691
force on displaced ion 30 direction 1 : -71.998 -26.154 7.388
Born effective charge ion 30 direction 1 : 1.789 0.923 -0.370
Linear response progress:
Degree of freedom: 89/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123083398384E+00 -0.12308E+00 0.12419E-01 24769 0.360E-01
RMM: 2 -0.106925402206E+00 0.16158E-01 -0.91465E-03 14965 0.863E-02 0.256E-01
RMM: 3 -0.107610908036E+00 -0.68551E-03 -0.90583E-04 15409 0.272E-02 0.851E-01
RMM: 4 -0.106098080273E+00 0.15128E-02 -0.50650E-04 15023 0.277E-02 0.394E-01
RMM: 5 -0.105426773076E+00 0.67131E-03 -0.75085E-04 15667 0.370E-02 0.339E-02
RMM: 6 -0.105385703258E+00 0.41070E-04 -0.41869E-05 15105 0.736E-03 0.137E-02
RMM: 7 -0.105433043197E+00 -0.47340E-04 -0.68233E-06 15712 0.270E-03 0.602E-03
RMM: 8 -0.105450446704E+00 -0.17404E-04 -0.16419E-06 16054 0.123E-03 0.272E-03
RMM: 9 -0.105450571842E+00 -0.12514E-06 0.76066E-07 16187 0.585E-04 0.826E-04
first order change of Fermi-energy 0.165324796879862
force on displaced ion 30 direction 2 : -26.146 -46.563 20.723
Born effective charge ion 30 direction 2 : 0.924 1.286 -0.929
Linear response progress:
Degree of freedom: 90/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121649629915E+00 -0.12165E+00 0.13830E-01 25128 0.358E-01
RMM: 2 -0.106421365639E+00 0.15228E-01 -0.98755E-03 15025 0.918E-02 0.246E-01
RMM: 3 -0.113924384319E+00 -0.75030E-02 -0.16015E-03 15366 0.338E-02 0.198E+00
RMM: 4 -0.104005909099E+00 0.99185E-02 -0.12320E-03 15331 0.616E-02 0.214E-01
RMM: 5 -0.105091389187E+00 -0.10855E-02 -0.75439E-04 15239 0.522E-02 0.523E-02
RMM: 6 -0.105023159673E+00 0.68230E-04 -0.67728E-05 14961 0.104E-02 0.142E-02
RMM: 7 -0.105051796471E+00 -0.28637E-04 -0.69274E-06 15830 0.255E-03 0.105E-02
RMM: 8 -0.105071705129E+00 -0.19909E-04 -0.11475E-06 15941 0.123E-03 0.287E-03
RMM: 9 -0.105073149247E+00 -0.14441E-05 0.59903E-08 15851 0.683E-04 0.787E-04
first order change of Fermi-energy -4.151308903026507E-002
force on displaced ion 30 direction 3 : 7.388 20.722 -42.050
Born effective charge ion 30 direction 3 : -0.192 -0.739 1.046
Linear response progress:
Degree of freedom: 91/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142916644643E+00 -0.14292E+00 0.97551E-02 25391 0.389E-01
RMM: 2 -0.117879203529E+00 0.25037E-01 -0.12302E-02 14574 0.110E-01 0.329E-01
RMM: 3 -0.157187082566E+00 -0.39308E-01 -0.54475E-03 15579 0.599E-02 0.438E+00
RMM: 4 -0.108274865883E+00 0.48912E-01 -0.58941E-03 15632 0.132E-01 0.325E-01
RMM: 5 -0.115355679474E+00 -0.70808E-02 -0.16637E-03 15254 0.102E-01 0.965E-02
RMM: 6 -0.115294443615E+00 0.61236E-04 -0.53285E-04 14587 0.226E-02 0.424E-02
RMM: 7 -0.115247349825E+00 0.47094E-04 -0.14328E-05 15716 0.351E-03 0.100E-02
RMM: 8 -0.115269077253E+00 -0.21727E-04 -0.21478E-06 15589 0.205E-03 0.512E-03
RMM: 9 -0.115275958276E+00 -0.68810E-05 0.17710E-07 15986 0.871E-04 0.112E-03
first order change of Fermi-energy -0.288366021231878
force on displaced ion 31 direction 1 : -58.270 -7.249 -10.658
Born effective charge ion 31 direction 1 : 1.246 -0.413 1.831
Linear response progress:
Degree of freedom: 92/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109022289873E+00 -0.10902E+00 0.97532E-03 21051 0.273E-01
RMM: 2 -0.104265488701E+00 0.47568E-02 -0.53820E-03 15013 0.623E-02 0.199E-01
RMM: 3 -0.106333565618E+00 -0.20681E-02 -0.98347E-04 14988 0.266E-02 0.115E+00
RMM: 4 -0.103044116261E+00 0.32894E-02 -0.64406E-04 15190 0.364E-02 0.228E-01
RMM: 5 -0.103089660593E+00 -0.45544E-04 -0.39527E-04 14836 0.351E-02 0.509E-02
RMM: 6 -0.102983367451E+00 0.10629E-03 -0.31242E-05 14792 0.578E-03 0.154E-02
RMM: 7 -0.103030274812E+00 -0.46907E-04 -0.29415E-06 15506 0.187E-03 0.432E-03
RMM: 8 -0.103067041450E+00 -0.36767E-04 -0.98031E-07 15564 0.986E-04 0.109E-03
RMM: 9 -0.103071158090E+00 -0.41166E-05 0.36845E-08 16024 0.261E-04 0.477E-04
first order change of Fermi-energy 1.135384047611376E-002
force on displaced ion 31 direction 2 : -7.253 -22.015 -13.872
Born effective charge ion 31 direction 2 : -0.147 -0.043 0.225
Linear response progress:
Degree of freedom: 93/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135919650248E+00 -0.13592E+00 0.11800E-01 24698 0.374E-01
RMM: 2 -0.117789282063E+00 0.18130E-01 -0.11348E-02 14550 0.101E-01 0.312E-01
RMM: 3 -0.153848779158E+00 -0.36059E-01 -0.56085E-03 15544 0.600E-02 0.421E+00
RMM: 4 -0.108654352458E+00 0.45194E-01 -0.52401E-03 15554 0.127E-01 0.295E-01
RMM: 5 -0.115193749128E+00 -0.65394E-02 -0.11748E-03 15158 0.970E-02 0.103E-01
RMM: 6 -0.115116106322E+00 0.77643E-04 -0.23663E-04 14403 0.231E-02 0.418E-02
RMM: 7 -0.115105742146E+00 0.10364E-04 -0.49376E-06 15734 0.295E-03 0.106E-02
RMM: 8 -0.115135143070E+00 -0.29401E-04 -0.29732E-06 15542 0.217E-03 0.298E-03
RMM: 9 -0.115138996688E+00 -0.38536E-05 -0.26753E-07 15845 0.740E-04 0.120E-03
first order change of Fermi-energy -0.104618965786241
force on displaced ion 31 direction 3 : -10.658 -13.866 -56.200
Born effective charge ion 31 direction 3 : 0.272 -0.022 1.334
Linear response progress:
Degree of freedom: 94/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129254147179E+00 -0.12925E+00 0.69182E-02 24232 0.338E-01
RMM: 2 -0.115568829534E+00 0.13685E-01 -0.80261E-03 15041 0.904E-02 0.218E-01
RMM: 3 -0.116377657591E+00 -0.80883E-03 -0.19897E-03 15405 0.359E-02 0.107E+00
RMM: 4 -0.113654866325E+00 0.27228E-02 -0.63253E-04 14942 0.350E-02 0.309E-01
RMM: 5 -0.113181968257E+00 0.47290E-03 -0.52225E-04 15086 0.377E-02 0.428E-02
RMM: 6 -0.112942329302E+00 0.23964E-03 -0.57760E-05 15134 0.708E-03 0.109E-02
RMM: 7 -0.112950290726E+00 -0.79614E-05 -0.36854E-06 15692 0.186E-03 0.557E-03
first order change of Fermi-energy 3.893337324833990E-003
force on displaced ion 32 direction 1 : -36.987 -1.758 0.539
Born effective charge ion 32 direction 1 : 0.064 0.066 -0.276
Linear response progress:
Degree of freedom: 95/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129858600036E+00 -0.12986E+00 0.57595E-02 24160 0.339E-01
RMM: 2 -0.114932819583E+00 0.14926E-01 -0.82117E-03 15124 0.910E-02 0.225E-01
RMM: 3 -0.113224183212E+00 0.17086E-02 -0.22275E-03 15090 0.374E-02 0.256E-01
RMM: 4 -0.116737947496E+00 -0.35138E-02 -0.45464E-04 15342 0.183E-02 0.134E+00
RMM: 5 -0.111578243612E+00 0.51597E-02 -0.32835E-04 15779 0.483E-02 0.859E-02
RMM: 6 -0.112005179579E+00 -0.42694E-03 -0.30419E-05 15276 0.309E-02 0.259E-02
RMM: 7 -0.112054247191E+00 -0.49068E-04 0.12945E-05 14721 0.711E-03 0.751E-03
RMM: 8 -0.112086077567E+00 -0.31830E-04 -0.37273E-07 15620 0.149E-03 0.201E-03
RMM: 9 -0.112090151658E+00 -0.40741E-05 -0.13905E-07 15928 0.486E-04 0.665E-04
first order change of Fermi-energy -4.827392279836973E-002
force on displaced ion 32 direction 2 : -1.754 -40.509 1.168
Born effective charge ion 32 direction 2 : 0.376 0.117 0.250
Linear response progress:
Degree of freedom: 96/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138713926829E+00 -0.13871E+00 0.13890E-02 24270 0.341E-01
RMM: 2 -0.119999947044E+00 0.18714E-01 -0.77446E-03 15101 0.883E-02 0.237E-01
RMM: 3 -0.119465674034E+00 0.53427E-03 -0.20781E-03 15416 0.370E-02 0.786E-01
RMM: 4 -0.118448915872E+00 0.10168E-02 -0.81878E-04 15008 0.271E-02 0.502E-01
RMM: 5 -0.117184888210E+00 0.12640E-02 -0.42493E-04 15229 0.379E-02 0.441E-02
RMM: 6 -0.116970218495E+00 0.21467E-03 -0.65605E-05 14617 0.108E-02 0.111E-02
RMM: 7 -0.116986577324E+00 -0.16359E-04 -0.43756E-06 15443 0.258E-03 0.434E-03
RMM: 8 -0.116998644895E+00 -0.12068E-04 -0.10323E-06 15926 0.957E-04 0.246E-03
RMM: 9 -0.117001570560E+00 -0.29257E-05 -0.76890E-08 16158 0.366E-04 0.726E-04
first order change of Fermi-energy 4.585849039805412E-002
force on displaced ion 32 direction 3 : 0.523 1.169 -59.832
Born effective charge ion 32 direction 3 : -0.132 -0.017 -0.430
Linear response progress:
Degree of freedom: 97/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127537320383E+00 -0.12754E+00 -0.76690E-03 23735 0.288E-01
RMM: 2 -0.117410497400E+00 0.10127E-01 -0.88155E-03 14741 0.801E-02 0.197E-01
RMM: 3 -0.116011889930E+00 0.13986E-02 -0.14327E-03 15449 0.310E-02 0.358E-01
RMM: 4 -0.116847632750E+00 -0.83574E-03 -0.25169E-04 15036 0.159E-02 0.758E-01
RMM: 5 -0.114682111468E+00 0.21655E-02 -0.47113E-04 15544 0.355E-02 0.492E-02
RMM: 6 -0.114708190465E+00 -0.26079E-04 -0.75835E-05 14744 0.170E-02 0.151E-02
RMM: 7 -0.114731636476E+00 -0.23446E-04 -0.98687E-08 14714 0.405E-03 0.570E-03
RMM: 8 -0.114746803610E+00 -0.15167E-04 0.28514E-06 15981 0.738E-04 0.141E-03
RMM: 9 -0.114754094549E+00 -0.72909E-05 0.13248E-05 15872 0.405E-04 0.386E-04
first order change of Fermi-energy 4.947893382138968E-002
force on displaced ion 33 direction 1 : -30.086 -25.846 6.057
Born effective charge ion 33 direction 1 : -0.347 -0.065 -0.086
Linear response progress:
Degree of freedom: 98/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146857670478E+00 -0.14686E+00 0.86489E-03 25552 0.353E-01
RMM: 2 -0.123086892659E+00 0.23771E-01 -0.11956E-02 14668 0.109E-01 0.284E-01
RMM: 3 -0.119966210615E+00 0.31207E-02 -0.38252E-03 15272 0.489E-02 0.208E-01
RMM: 4 -0.130309840988E+00 -0.10344E-01 -0.98969E-04 15687 0.273E-02 0.226E+00
RMM: 5 -0.116814948817E+00 0.13495E-01 -0.12582E-03 15869 0.725E-02 0.143E-01
RMM: 6 -0.118531954379E+00 -0.17170E-02 -0.63976E-04 15227 0.526E-02 0.410E-02
RMM: 7 -0.118551290118E+00 -0.19336E-04 -0.45506E-05 14938 0.117E-02 0.116E-02
RMM: 8 -0.118572415332E+00 -0.21125E-04 -0.14421E-06 15618 0.194E-03 0.474E-03
RMM: 9 -0.118581892341E+00 -0.94770E-05 -0.11260E-06 15847 0.772E-04 0.839E-04
first order change of Fermi-energy 1.614913860663592E-002
force on displaced ion 33 direction 2 : -25.845 -61.193 14.857
Born effective charge ion 33 direction 2 : -0.067 -0.490 0.274
Linear response progress:
Degree of freedom: 99/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145403607874E+00 -0.14540E+00 0.15721E-02 25610 0.360E-01
RMM: 2 -0.121812254036E+00 0.23591E-01 -0.12729E-02 14941 0.116E-01 0.265E-01
RMM: 3 -0.119156318875E+00 0.26559E-02 -0.30237E-03 15489 0.452E-02 0.127E-01
RMM: 4 -0.118372571774E+00 0.78375E-03 -0.57618E-04 15613 0.207E-02 0.259E-01
RMM: 5 -0.118391045940E+00 -0.18474E-04 -0.82782E-05 15104 0.102E-02 0.312E-01
RMM: 6 -0.117894502799E+00 0.49654E-03 -0.30086E-05 15333 0.171E-02 0.204E-02
RMM: 7 -0.117909256722E+00 -0.14754E-04 -0.81773E-06 14925 0.647E-03 0.709E-03
RMM: 8 -0.117923860540E+00 -0.14604E-04 -0.69279E-08 15349 0.169E-03 0.241E-03
RMM: 9 -0.117932770071E+00 -0.89095E-05 0.42272E-07 16099 0.503E-04 0.677E-04
first order change of Fermi-energy 2.685126643520164E-003
force on displaced ion 33 direction 3 : 6.057 14.858 -54.334
Born effective charge ion 33 direction 3 : -0.138 0.272 -0.563
Linear response progress:
Degree of freedom: 100/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145610247539E+00 -0.14561E+00 0.12731E-03 24335 0.350E-01
RMM: 2 -0.121004297276E+00 0.24606E-01 -0.91091E-03 14855 0.929E-02 0.279E-01
RMM: 3 -0.130736553403E+00 -0.97323E-02 -0.37441E-03 15488 0.490E-02 0.236E+00
RMM: 4 -0.116711824307E+00 0.14025E-01 -0.17201E-03 15274 0.737E-02 0.291E-01
RMM: 5 -0.118133967984E+00 -0.14221E-02 -0.10514E-03 14893 0.629E-02 0.644E-02
RMM: 6 -0.117759056213E+00 0.37491E-03 -0.16348E-04 14410 0.121E-02 0.138E-02
RMM: 7 -0.117748812082E+00 0.10244E-04 -0.70653E-06 15727 0.260E-03 0.116E-02
RMM: 8 -0.117761881649E+00 -0.13070E-04 -0.15198E-06 15980 0.104E-03 0.217E-03
RMM: 9 -0.117767500240E+00 -0.56186E-05 -0.17579E-07 15605 0.641E-04 0.858E-04
first order change of Fermi-energy 8.408911190840307E-002
force on displaced ion 34 direction 1 : -70.084 -7.711 -5.896
Born effective charge ion 34 direction 1 : -0.071 -0.006 -0.503
Linear response progress:
Degree of freedom: 101/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111972155121E+00 -0.11197E+00 0.84520E-03 19752 0.253E-01
RMM: 2 -0.108742198855E+00 0.32300E-02 -0.49675E-03 14568 0.557E-02 0.205E-01
RMM: 3 -0.109145883908E+00 -0.40369E-03 -0.12791E-03 15021 0.290E-02 0.912E-01
RMM: 4 -0.107250486183E+00 0.18954E-02 -0.59980E-04 15206 0.297E-02 0.324E-01
RMM: 5 -0.106700977457E+00 0.54951E-03 -0.20456E-04 14933 0.341E-02 0.328E-02
RMM: 6 -0.106613355929E+00 0.87622E-04 -0.28791E-05 14625 0.581E-03 0.113E-02
RMM: 7 -0.106670675691E+00 -0.57320E-04 -0.33054E-06 15605 0.176E-03 0.312E-03
RMM: 8 -0.106691746267E+00 -0.21071E-04 -0.33342E-07 15667 0.544E-04 0.976E-04
RMM: 9 -0.106697676573E+00 -0.59303E-05 -0.88844E-08 16068 0.217E-04 0.298E-04
first order change of Fermi-energy 2.589791177387557E-003
force on displaced ion 34 direction 2 : -7.709 -17.550 -15.307
Born effective charge ion 34 direction 2 : -0.094 -0.061 -0.007
Linear response progress:
Degree of freedom: 102/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141690883280E+00 -0.14169E+00 0.34973E-02 24314 0.353E-01
RMM: 2 -0.121200999425E+00 0.20490E-01 -0.89329E-03 14643 0.959E-02 0.274E-01
RMM: 3 -0.118633062457E+00 0.25679E-02 -0.45321E-03 14838 0.503E-02 0.411E-01
RMM: 4 -0.122954247733E+00 -0.43212E-02 -0.70914E-04 14967 0.238E-02 0.151E+00
RMM: 5 -0.116676583824E+00 0.62777E-02 -0.10776E-03 15438 0.569E-02 0.109E-01
RMM: 6 -0.117106741399E+00 -0.43016E-03 -0.31156E-04 14745 0.354E-02 0.274E-02
RMM: 7 -0.117096692313E+00 0.10049E-04 -0.16131E-05 14378 0.715E-03 0.709E-03
RMM: 8 -0.117120828260E+00 -0.24136E-04 -0.14934E-06 15726 0.138E-03 0.443E-03
RMM: 9 -0.117130213634E+00 -0.93854E-05 -0.21018E-07 15934 0.548E-04 0.662E-04
first order change of Fermi-energy -4.008387117298007E-002
force on displaced ion 34 direction 3 : -5.896 -15.309 -53.770
Born effective charge ion 34 direction 3 : 0.177 0.073 -0.039
Linear response progress:
Degree of freedom: 103/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141331266874E+00 -0.14133E+00 0.41199E-02 25514 0.361E-01
RMM: 2 -0.119577667068E+00 0.21754E-01 -0.10495E-02 14767 0.107E-01 0.255E-01
RMM: 3 -0.117393775522E+00 0.21839E-02 -0.31302E-03 15150 0.443E-02 0.251E-01
RMM: 4 -0.123488084974E+00 -0.60943E-02 -0.70677E-04 15381 0.221E-02 0.174E+00
RMM: 5 -0.115202195134E+00 0.82859E-02 -0.64456E-04 15734 0.596E-02 0.111E-01
RMM: 6 -0.116122203617E+00 -0.92001E-03 -0.35867E-04 15183 0.402E-02 0.337E-02
RMM: 7 -0.116135807597E+00 -0.13604E-04 -0.17966E-06 14556 0.911E-03 0.119E-02
RMM: 8 -0.116154395038E+00 -0.18587E-04 -0.74753E-07 15691 0.140E-03 0.340E-03
RMM: 9 -0.116165200036E+00 -0.10805E-04 -0.37374E-07 15580 0.775E-04 0.941E-04
RMM: 10 -0.116166557627E+00 -0.13576E-05 0.10842E-06 16178 0.259E-04 0.357E-04
first order change of Fermi-energy -1.334023880730228E-002
force on displaced ion 35 direction 1 : -54.643 -5.394 -7.561
Born effective charge ion 35 direction 1 : -0.073 -0.107 -0.061
Linear response progress:
Degree of freedom: 104/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113841941142E+00 -0.11384E+00 -0.93607E-03 20110 0.258E-01
RMM: 2 -0.109000194469E+00 0.48417E-02 -0.53136E-03 14730 0.572E-02 0.199E-01
RMM: 3 -0.107806152309E+00 0.11940E-02 -0.10102E-03 15382 0.254E-02 0.234E-01
RMM: 4 -0.109959955711E+00 -0.21538E-02 -0.28616E-04 15367 0.142E-02 0.106E+00
RMM: 5 -0.106500127751E+00 0.34598E-02 -0.33100E-04 15815 0.401E-02 0.642E-02
RMM: 6 -0.106910841869E+00 -0.41071E-03 -0.12424E-04 14976 0.239E-02 0.185E-02
RMM: 7 -0.106974178827E+00 -0.63337E-04 -0.11123E-05 14635 0.542E-03 0.516E-03
RMM: 8 -0.106992490134E+00 -0.18311E-04 -0.47697E-07 15703 0.936E-04 0.248E-03
RMM: 9 -0.106999566733E+00 -0.70766E-05 -0.17195E-07 15874 0.392E-04 0.409E-04
first order change of Fermi-energy 6.521946986282057E-002
force on displaced ion 35 direction 2 : -5.395 -21.221 -19.812
Born effective charge ion 35 direction 2 : -0.207 -0.295 -0.255
Linear response progress:
Degree of freedom: 105/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143435035050E+00 -0.14344E+00 -0.91880E-03 24386 0.342E-01
RMM: 2 -0.120682987788E+00 0.22752E-01 -0.81871E-03 14850 0.906E-02 0.255E-01
RMM: 3 -0.119048467864E+00 0.16345E-02 -0.23796E-03 15435 0.377E-02 0.428E-01
RMM: 4 -0.120693731358E+00 -0.16453E-02 -0.39759E-04 15065 0.196E-02 0.101E+00
RMM: 5 -0.117368331636E+00 0.33254E-02 -0.89801E-04 15491 0.450E-02 0.677E-02
RMM: 6 -0.117484073489E+00 -0.11574E-03 -0.13528E-04 14832 0.223E-02 0.204E-02
RMM: 7 -0.117502000718E+00 -0.17927E-04 -0.23841E-05 14657 0.540E-03 0.735E-03
RMM: 8 -0.117513970483E+00 -0.11970E-04 -0.12878E-06 15850 0.103E-03 0.194E-03
RMM: 9 -0.117520860110E+00 -0.68896E-05 -0.41620E-07 15658 0.575E-04 0.692E-04
first order change of Fermi-energy 2.842859858631641E-002
force on displaced ion 35 direction 3 : -7.563 -19.810 -63.569
Born effective charge ion 35 direction 3 : -0.020 -0.017 -0.395
Linear response progress:
Degree of freedom: 106/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128837562902E+00 -0.12884E+00 0.84995E-02 25626 0.379E-01
RMM: 2 -0.111005575401E+00 0.17832E-01 -0.10090E-02 15156 0.107E-01 0.224E-01
RMM: 3 -0.116768913123E+00 -0.57633E-02 -0.20674E-03 15663 0.386E-02 0.176E+00
RMM: 4 -0.108963632744E+00 0.78053E-02 -0.10002E-03 15218 0.558E-02 0.236E-01
RMM: 5 -0.109889076586E+00 -0.92544E-03 -0.53698E-04 15145 0.475E-02 0.580E-02
RMM: 6 -0.109636222783E+00 0.25285E-03 -0.77116E-05 15106 0.107E-02 0.121E-02
RMM: 7 -0.109636955424E+00 -0.73264E-06 -0.49510E-06 15845 0.216E-03 0.930E-03
first order change of Fermi-energy -0.182721862583990
force on displaced ion 36 direction 1 : -43.839 -4.482 -0.296
Born effective charge ion 36 direction 1 : 1.538 0.274 0.888
Linear response progress:
Degree of freedom: 107/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112150685053E+00 -0.11215E+00 0.16733E-01 25864 0.389E-01
RMM: 2 -0.991922411423E-01 0.12958E-01 -0.10095E-02 15509 0.106E-01 0.197E-01
RMM: 3 -0.987887535017E-01 0.40349E-03 -0.89908E-04 15668 0.263E-02 0.152E-01
RMM: 4 -0.102803989104E+00 -0.40152E-02 -0.40450E-04 15845 0.165E-02 0.140E+00
RMM: 5 -0.976495751141E-01 0.51544E-02 -0.76488E-04 15917 0.462E-02 0.908E-02
RMM: 6 -0.982681440395E-01 -0.61857E-03 0.52524E-05 15595 0.334E-02 0.250E-02
RMM: 7 -0.983373131706E-01 -0.69169E-04 0.11702E-05 15342 0.737E-03 0.916E-03
RMM: 8 -0.983590465152E-01 -0.21733E-04 -0.14557E-06 15971 0.183E-03 0.233E-03
RMM: 9 -0.983610048706E-01 -0.19584E-05 -0.34872E-07 16047 0.765E-04 0.100E-03
first order change of Fermi-energy -9.508725661017126E-002
force on displaced ion 36 direction 2 : -4.499 -27.736 -4.958
Born effective charge ion 36 direction 2 : 0.685 1.626 0.724
Linear response progress:
Degree of freedom: 108/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135384265969E+00 -0.13538E+00 0.49374E-02 26143 0.381E-01
RMM: 2 -0.110070447257E+00 0.25314E-01 -0.11863E-02 15415 0.112E-01 0.214E-01
RMM: 3 -0.109536120489E+00 0.53433E-03 -0.12820E-03 15576 0.321E-02 0.323E-01
RMM: 4 -0.110932362958E+00 -0.13962E-02 -0.28605E-04 15105 0.162E-02 0.885E-01
RMM: 5 -0.108691948704E+00 0.22404E-02 -0.42183E-04 15603 0.364E-02 0.678E-02
RMM: 6 -0.108749671788E+00 -0.57723E-04 -0.15441E-04 15327 0.213E-02 0.166E-02
RMM: 7 -0.108768211494E+00 -0.18540E-04 -0.11051E-05 15182 0.480E-03 0.719E-03
RMM: 8 -0.108784651471E+00 -0.16440E-04 -0.17671E-06 15988 0.170E-03 0.394E-03
RMM: 9 -0.108783404312E+00 0.12472E-05 0.13199E-06 16344 0.515E-04 0.974E-04
first order change of Fermi-energy -2.927367587688412E-002
force on displaced ion 36 direction 3 : -0.357 -4.956 -47.501
Born effective charge ion 36 direction 3 : 0.733 -0.129 1.420
Linear response progress:
Degree of freedom: 109/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139452718296E+00 -0.13945E+00 0.76028E-02 26252 0.398E-01
RMM: 2 -0.110199618594E+00 0.29253E-01 -0.13993E-02 15417 0.112E-01 0.243E-01
RMM: 3 -0.108798469676E+00 0.14011E-02 -0.16809E-03 15712 0.333E-02 0.136E-01
RMM: 4 -0.109238799406E+00 -0.44033E-03 -0.57560E-04 15859 0.216E-02 0.776E-01
RMM: 5 -0.107690713514E+00 0.15481E-02 -0.29093E-04 15303 0.245E-02 0.945E-02
RMM: 6 -0.107761793503E+00 -0.71080E-04 0.57240E-05 15289 0.213E-02 0.165E-02
RMM: 7 -0.107801173875E+00 -0.39380E-04 -0.49398E-06 15386 0.374E-03 0.839E-03
RMM: 8 -0.107820547854E+00 -0.19374E-04 -0.21703E-06 16091 0.134E-03 0.208E-03
RMM: 9 -0.107823414619E+00 -0.28668E-05 -0.63955E-08 16086 0.674E-04 0.101E-03
first order change of Fermi-energy -9.004071936856706E-002
force on displaced ion 37 direction 1 : -54.842 9.335 -0.425
Born effective charge ion 37 direction 1 : 1.733 0.055 1.192
Linear response progress:
Degree of freedom: 110/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113164013082E+00 -0.11316E+00 0.37999E-03 21674 0.273E-01
RMM: 2 -0.107826894861E+00 0.53371E-02 -0.65589E-03 15249 0.659E-02 0.167E-01
RMM: 3 -0.107164926559E+00 0.66197E-03 -0.53244E-04 15761 0.191E-02 0.919E-02
RMM: 4 -0.106738553150E+00 0.42637E-03 -0.20743E-04 15528 0.126E-02 0.226E-01
RMM: 5 -0.106619883248E+00 0.11867E-03 -0.35859E-05 14988 0.766E-03 0.843E-02
RMM: 6 -0.106609612316E+00 0.10271E-04 -0.40029E-06 15054 0.810E-03 0.705E-03
RMM: 7 -0.106652073223E+00 -0.42461E-04 -0.20885E-06 15408 0.151E-03 0.359E-03
RMM: 8 -0.106662026475E+00 -0.99533E-05 -0.19276E-07 15676 0.499E-04 0.916E-04
first order change of Fermi-energy 1.125226514919753E-002
force on displaced ion 37 direction 2 : 9.333 -19.458 -9.514
Born effective charge ion 37 direction 2 : -0.218 0.184 -0.110
Linear response progress:
Degree of freedom: 111/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.150139574385E+00 -0.15014E+00 0.34125E-02 25268 0.360E-01
RMM: 2 -0.122664751102E+00 0.27475E-01 -0.12615E-02 14490 0.108E-01 0.273E-01
RMM: 3 -0.120426518239E+00 0.22382E-02 -0.32947E-03 15121 0.423E-02 0.141E-01
RMM: 4 -0.120236269690E+00 0.19025E-03 -0.51797E-04 15751 0.194E-02 0.558E-01
RMM: 5 -0.119474878488E+00 0.76139E-03 -0.16602E-04 15030 0.180E-02 0.156E-01
RMM: 6 -0.119243033633E+00 0.23184E-03 -0.12072E-04 15024 0.193E-02 0.131E-02
first order change of Fermi-energy -8.031031881738926E-005
force on displaced ion 37 direction 3 : -0.355 -9.568 -62.497
Born effective charge ion 37 direction 3 : 0.122 0.020 -0.116
Linear response progress:
Degree of freedom: 112/705
N E dE d eps ncg rms rms(c)
RMM: 1 -0.145600536146E+00 -0.14560E+00 0.37985E-02 25368 0.337E-01
RMM: 2 -0.123276008582E+00 0.22325E-01 -0.11048E-02 14716 0.103E-01 0.271E-01