Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC O H
POSCAR found : 4 types and 368 ions
NWRITE = 1
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 CUDA streams...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
creating 32 CUFFT plans with grid size 90 x 90 x 90...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.665408175830E+04 0.66541E+04 -0.46305E+05 12528 0.106E+03
DAV: 2 -0.153978647672E+04 -0.81939E+04 -0.79545E+04 15380 0.272E+02
DAV: 3 -0.248850218957E+04 -0.94872E+03 -0.94274E+03 15128 0.975E+01
DAV: 4 -0.251478246255E+04 -0.26280E+02 -0.26187E+02 15136 0.175E+01
DAV: 5 -0.251565131634E+04 -0.86885E+00 -0.86773E+00 15352 0.291E+00 0.105E+02
DAV: 6 -0.224356585662E+04 0.27209E+03 -0.10056E+03 14160 0.302E+01 0.488E+01
DAV: 7 -0.223162152513E+04 0.11944E+02 -0.49893E+01 16256 0.763E+00 0.230E+01
DAV: 8 -0.222780710892E+04 0.38144E+01 -0.89633E+00 14856 0.383E+00 0.943E+00
DAV: 9 -0.222700647365E+04 0.80064E+00 -0.21477E+00 15632 0.187E+00 0.219E+00
DAV: 10 -0.222706279104E+04 -0.56317E-01 -0.24941E-01 14424 0.712E-01 0.132E+00
DAV: 11 -0.222710314268E+04 -0.40352E-01 -0.14742E-01 13952 0.586E-01 0.578E-01
DAV: 12 -0.222710406481E+04 -0.92213E-03 -0.31577E-02 16808 0.330E-01 0.334E-01
DAV: 13 -0.222710230644E+04 0.17584E-02 -0.17940E-02 13944 0.232E-01 0.157E-01
DAV: 14 -0.222710108452E+04 0.12219E-02 -0.47831E-03 17664 0.127E-01 0.123E-01
DAV: 15 -0.222709972160E+04 0.13629E-02 -0.16022E-03 14664 0.974E-02 0.585E-02
DAV: 16 -0.222709890072E+04 0.82089E-03 -0.76148E-04 16184 0.887E-02 0.513E-02
DAV: 17 -0.222709874805E+04 0.15267E-03 -0.11803E-03 15664 0.625E-02 0.316E-02
DAV: 18 -0.222709872479E+04 0.23261E-04 -0.29810E-04 14984 0.239E-02 0.260E-02
DAV: 19 -0.222709868682E+04 0.37966E-04 -0.34147E-05 13608 0.157E-02 0.132E-02
DAV: 20 -0.222709867564E+04 0.11180E-04 -0.33942E-05 13464 0.113E-02 0.636E-03
DAV: 21 -0.222709867501E+04 0.63251E-06 -0.19152E-05 9632 0.656E-03
1 F= -.22270987E+04 E0= -.22270987E+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 -0.222709867415E+04 0.85914E-06 -0.37856E-06 15696 0.276E-03
DAV: 2 -0.222709867421E+04 -0.63585E-07 -0.63579E-07 14728 0.857E-04
DAV: 3 -0.222709867421E+04 -0.12369E-08 -0.12435E-08 8136 0.123E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.503546923731E+04 -0.50355E+04 0.27064E+02 31329 0.986E+01
RMM: 2 -0.432183505281E+04 0.71363E+03 -0.60404E+02 22202 0.245E+01
RMM: 3 -0.432961375277E+04 -0.77787E+01 -0.21358E+01 22330 0.409E+00
RMM: 4 -0.433019382016E+04 -0.58007E+00 -0.89657E-01 22965 0.815E-01
RMM: 5 -0.433021671642E+04 -0.22896E-01 -0.85444E-02 23598 0.202E-01
RMM: 6 -0.433021912401E+04 -0.24076E-02 -0.13214E-02 26084 0.610E-02
RMM: 7 -0.433021945299E+04 -0.32899E-03 -0.11493E-02 28962 0.352E-02
RMM: 8 -0.433021946176E+04 -0.87659E-05 -0.10855E-02 29671 0.308E-02
RMM: 9 -0.433021945053E+04 0.11232E-04 -0.97236E-03 29920 0.303E-02
RMM: 10 -0.433021945285E+04 -0.23183E-05 -0.88839E-03 29880 0.303E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.505575362717E+04 -0.50558E+04 0.21663E+02 30991 0.989E+01
RMM: 2 -0.432328383715E+04 0.73247E+03 -0.63935E+02 22228 0.245E+01
RMM: 3 -0.433198317919E+04 -0.86993E+01 -0.22358E+01 22381 0.418E+00
RMM: 4 -0.433259216393E+04 -0.60898E+00 -0.96512E-01 22924 0.836E-01
RMM: 5 -0.433261632953E+04 -0.24166E-01 -0.87659E-02 23423 0.209E-01
RMM: 6 -0.433261874223E+04 -0.24127E-02 -0.11335E-02 26031 0.619E-02
RMM: 7 -0.433261908151E+04 -0.33928E-03 -0.90485E-03 28726 0.347E-02
RMM: 8 -0.433261912993E+04 -0.48419E-04 -0.87663E-03 29347 0.300E-02
RMM: 9 -0.433261913783E+04 -0.79046E-05 -0.97811E-03 29587 0.295E-02
RMM: 10 -0.433261914381E+04 -0.59800E-05 -0.83039E-03 29564 0.295E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.505929283739E+04 -0.50593E+04 0.56552E+01 31326 0.986E+01
RMM: 2 -0.432221643659E+04 0.73708E+03 -0.59406E+02 22228 0.244E+01
RMM: 3 -0.432928868773E+04 -0.70723E+01 -0.20502E+01 22418 0.405E+00
RMM: 4 -0.432983309035E+04 -0.54440E+00 -0.83210E-01 22929 0.798E-01
RMM: 5 -0.432985417784E+04 -0.21087E-01 -0.83650E-02 23558 0.198E-01
RMM: 6 -0.432985629600E+04 -0.21182E-02 -0.16372E-02 26362 0.600E-02
RMM: 7 -0.432985648754E+04 -0.19153E-03 -0.13611E-02 29033 0.354E-02
RMM: 8 -0.432985646730E+04 0.20239E-04 -0.12528E-02 29656 0.312E-02
RMM: 9 -0.432985648570E+04 -0.18403E-04 -0.12178E-02 29899 0.307E-02
RMM: 10 -0.432985649148E+04 -0.57793E-05 -0.12906E-02 29873 0.307E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.222490028762E+02 -0.22249E+02 -0.67020E+01 22187 0.393E+00
RMM: 2 -0.229687027046E+02 -0.71970E+00 -0.72596E-01 22354 0.786E-01
RMM: 3 -0.229777050948E+02 -0.90024E-02 -0.21339E-02 22807 0.115E-01
RMM: 4 -0.229783128257E+02 -0.60773E-03 -0.12216E-03 22849 0.243E-02
RMM: 5 -0.229783468590E+02 -0.34033E-04 -0.11522E-04 22144 0.636E-03
RMM: 6 -0.229783501418E+02 -0.32828E-05 -0.22606E-05 21037 0.236E-03
change of polarisation eV/A/(eV/A) component 1 : 45.957 -0.193 -0.528
dielectric tensor component 1 : 2.552 -0.007 -0.018
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.214545299152E+02 -0.21455E+02 -0.63059E+01 22077 0.387E+00
RMM: 2 -0.220717399390E+02 -0.61721E+00 -0.73710E-01 22491 0.777E-01
RMM: 3 -0.220808693449E+02 -0.91294E-02 -0.21508E-02 22845 0.115E-01
RMM: 4 -0.220814794173E+02 -0.61007E-03 -0.12287E-03 22872 0.243E-02
RMM: 5 -0.220815137769E+02 -0.34360E-04 -0.11180E-04 22185 0.639E-03
RMM: 6 -0.220815172804E+02 -0.35036E-05 -0.23680E-05 21090 0.241E-03
change of polarisation eV/A/(eV/A) component 2 : -0.193 44.163 -0.243
dielectric tensor component 2 : -0.007 2.491 -0.008
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.225198037847E+02 -0.22520E+02 -0.68723E+01 22171 0.394E+00
RMM: 2 -0.232173156259E+02 -0.69751E+00 -0.73282E-01 22417 0.785E-01
RMM: 3 -0.232266560039E+02 -0.93404E-02 -0.22027E-02 22845 0.115E-01
RMM: 4 -0.232272708954E+02 -0.61489E-03 -0.12431E-03 22843 0.245E-02
RMM: 5 -0.232273048603E+02 -0.33965E-04 -0.11171E-04 22137 0.640E-03
RMM: 6 -0.232273083704E+02 -0.35101E-05 -0.22881E-05 21019 0.239E-03
change of polarisation eV/A/(eV/A) component 3 : -0.528 -0.243 46.454
dielectric tensor component 3 : -0.018 -0.008 2.568
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.222490028762E+02 -0.22249E+02 -0.67020E+01 22187 0.393E+00
RMM: 2 -0.229687027046E+02 -0.71970E+00 -0.72596E-01 22354 0.786E-01 0.846E+00
RMM: 3 -0.180274658636E+02 0.49412E+01 -0.24349E+00 22892 0.121E+00 0.460E+00
RMM: 4 -0.887943388894E+01 0.91480E+01 -0.16738E+00 22832 0.966E-01 0.129E+00
RMM: 5 -0.545242185764E+01 0.34270E+01 -0.15248E-01 22987 0.303E-01 0.652E-01
RMM: 6 -0.412927745556E+01 0.13231E+01 -0.27569E-02 22472 0.146E-01 0.177E-01
RMM: 7 -0.363128113788E+01 0.49800E+00 -0.14604E-02 23572 0.558E-02 0.116E-01
RMM: 8 -0.343290985376E+01 0.19837E+00 -0.86436E-03 23182 0.455E-02 0.463E-02
RMM: 9 -0.343138208898E+01 0.15278E-02 0.15716E-03 24835 0.213E-02 0.298E-02
RMM: 10 -0.346498364842E+01 -0.33602E-01 0.26916E-03 25832 0.136E-02 0.120E-02
RMM: 11 -0.349577500317E+01 -0.30791E-01 0.47836E-03 27802 0.961E-03 0.507E-03
RMM: 12 -0.350668871640E+01 -0.10914E-01 0.53375E-03 30665 0.764E-03 0.260E-03
RMM: 13 -0.350946630280E+01 -0.27776E-02 0.81341E-03 31582 0.725E-03 0.114E-03
RMM: 14 -0.350893379805E+01 0.53250E-03 0.13325E-02 31315 0.711E-03 0.623E-04
RMM: 15 -0.350834060851E+01 0.59319E-03 0.11814E-02 31498 0.709E-03 0.321E-04
RMM: 16 -0.350758375180E+01 0.75686E-03 0.14493E-02 31311 0.708E-03 0.181E-04
RMM: 17 -0.350776080167E+01 -0.17705E-03 0.11129E-02 31420 0.708E-03 0.103E-04
RMM: 18 -0.350819174493E+01 -0.43094E-03 0.64840E-03 31494 0.707E-03 0.523E-05
RMM: 19 -0.350781242811E+01 0.37932E-03 0.10974E-02 31680 0.707E-03 0.324E-05
RMM: 20 -0.350787005989E+01 -0.57632E-04 0.99491E-03 31860 0.707E-03 0.256E-05
RMM: 21 -0.350815982470E+01 -0.28976E-03 0.65215E-03 32043 0.707E-03 0.233E-05
RMM: 22 -0.350789473092E+01 0.26509E-03 0.81826E-03 32179 0.707E-03 0.207E-05
RMM: 23 -0.350811114359E+01 -0.21641E-03 0.65242E-03 32313 0.707E-03 0.201E-05
RMM: 24 -0.350822097160E+01 -0.10983E-03 0.61477E-03 32420 0.707E-03 0.214E-05
change of polarisation eV/A/(eV/A) component 1 : 39.950 -0.324 -0.583
dielectric tensor component 1 : 2.349 -0.011 -0.020
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.214545299152E+02 -0.21455E+02 -0.63059E+01 22077 0.387E+00
RMM: 2 -0.220717399390E+02 -0.61721E+00 -0.73710E-01 22491 0.777E-01 0.834E+00
RMM: 3 -0.172086346695E+02 0.48631E+01 -0.28986E+00 22898 0.124E+00 0.451E+00
RMM: 4 -0.914778959692E+01 0.80608E+01 -0.16078E+00 22846 0.912E-01 0.146E+00
RMM: 5 -0.520975495183E+01 0.39380E+01 -0.29445E-01 22990 0.346E-01 0.698E-01
RMM: 6 -0.392666135467E+01 0.12831E+01 -0.11437E-01 22723 0.140E-01 0.222E-01
RMM: 7 -0.320354224255E+01 0.72312E+00 -0.80012E-02 23546 0.657E-02 0.126E-01
RMM: 8 -0.297720234894E+01 0.22634E+00 -0.62519E-02 23511 0.513E-02 0.493E-02
RMM: 9 -0.295622865156E+01 0.20974E-01 -0.58972E-02 25427 0.219E-02 0.278E-02
RMM: 10 -0.299976613275E+01 -0.43537E-01 -0.51356E-02 26574 0.143E-02 0.132E-02
RMM: 11 -0.303110638862E+01 -0.31340E-01 -0.63287E-02 28217 0.111E-02 0.508E-03
RMM: 12 -0.304133468847E+01 -0.10228E-01 -0.62420E-02 31068 0.909E-03 0.265E-03
RMM: 13 -0.304547243919E+01 -0.41378E-02 -0.61817E-02 31856 0.874E-03 0.108E-03
RMM: 14 -0.304487442733E+01 0.59801E-03 -0.63112E-02 31727 0.858E-03 0.607E-04
RMM: 15 -0.304493228040E+01 -0.57853E-04 -0.69018E-02 31885 0.856E-03 0.321E-04
RMM: 16 -0.304381102040E+01 0.11213E-02 -0.60754E-02 31712 0.855E-03 0.177E-04
RMM: 17 -0.304373146771E+01 0.79553E-04 -0.61436E-02 31818 0.855E-03 0.101E-04
RMM: 18 -0.304399563790E+01 -0.26417E-03 -0.63405E-02 31909 0.855E-03 0.650E-05
RMM: 19 -0.304393862147E+01 0.57016E-04 -0.62705E-02 32056 0.855E-03 0.502E-05
RMM: 20 -0.304448272450E+01 -0.54410E-03 -0.68116E-02 32177 0.855E-03 0.436E-05
RMM: 21 -0.304374311549E+01 0.73961E-03 -0.60297E-02 32371 0.855E-03 0.346E-05
RMM: 22 -0.304374073228E+01 0.23832E-05 -0.60570E-02 32504 0.855E-03 0.355E-05
RMM: 23 -0.304388669910E+01 -0.14597E-03 -0.61631E-02 32676 0.855E-03 0.306E-05
RMM: 24 -0.304483497521E+01 -0.94828E-03 -0.72025E-02 32796 0.855E-03 0.360E-05
RMM: 25 -0.304388522928E+01 0.94975E-03 -0.62208E-02 32915 0.855E-03 0.377E-05
RMM: 26 -0.304357770294E+01 0.30753E-03 -0.58234E-02 33012 0.855E-03 0.486E-05
RMM: 27 -0.304408580838E+01 -0.50811E-03 -0.63604E-02 33126 0.855E-03 0.508E-05
RMM: 28 -0.304450927865E+01 -0.42347E-03 -0.68365E-02 33194 0.855E-03 0.540E-05
RMM: 29 -0.304421690743E+01 0.29237E-03 -0.65328E-02 33244 0.855E-03 0.556E-05
change of polarisation eV/A/(eV/A) component 2 : -0.324 38.040 -0.131
dielectric tensor component 2 : -0.011 2.284 -0.004
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.225198037847E+02 -0.22520E+02 -0.68723E+01 22171 0.394E+00
RMM: 2 -0.232173156259E+02 -0.69751E+00 -0.73282E-01 22417 0.785E-01 0.850E+00
RMM: 3 -0.183723389765E+02 0.48450E+01 -0.22607E+00 22902 0.118E+00 0.466E+00
RMM: 4 -0.937782245333E+01 0.89945E+01 -0.15102E+00 22828 0.947E-01 0.137E+00
RMM: 5 -0.585018493126E+01 0.35276E+01 -0.14426E-01 23004 0.303E-01 0.667E-01
RMM: 6 -0.458952864084E+01 0.12607E+01 -0.25811E-02 22650 0.132E-01 0.184E-01
RMM: 7 -0.401547319674E+01 0.57406E+00 -0.33321E-03 23493 0.522E-02 0.110E-01
RMM: 8 -0.382470651991E+01 0.19077E+00 -0.21268E-03 23103 0.403E-02 0.428E-02
RMM: 9 -0.377473986866E+01 0.49967E-01 -0.47835E-04 24578 0.194E-02 0.274E-02
RMM: 10 -0.380710671802E+01 -0.32367E-01 -0.12215E-03 25325 0.126E-02 0.126E-02
RMM: 11 -0.383446286363E+01 -0.27356E-01 -0.54162E-03 26845 0.882E-03 0.541E-03
RMM: 12 -0.384670132054E+01 -0.12238E-01 -0.86098E-03 29169 0.672E-03 0.263E-03
RMM: 13 -0.384954727495E+01 -0.28460E-02 -0.80389E-03 30434 0.619E-03 0.106E-03
RMM: 14 -0.384958881892E+01 -0.41544E-04 -0.93557E-03 30185 0.601E-03 0.579E-04
RMM: 15 -0.384843197214E+01 0.11568E-02 -0.66580E-03 30398 0.599E-03 0.279E-04
RMM: 16 -0.384798479865E+01 0.44717E-03 -0.55142E-03 30202 0.598E-03 0.157E-04
RMM: 17 -0.384818879466E+01 -0.20400E-03 -0.84229E-03 30409 0.598E-03 0.805E-05
RMM: 18 -0.384826771760E+01 -0.78923E-04 -0.90377E-03 30562 0.598E-03 0.470E-05
RMM: 19 -0.384843996095E+01 -0.17224E-03 -0.10320E-02 30765 0.598E-03 0.346E-05
RMM: 20 -0.384836361489E+01 0.76346E-04 -0.10996E-02 30936 0.598E-03 0.243E-05
RMM: 21 -0.384832701730E+01 0.36598E-04 -0.11260E-02 31164 0.598E-03 0.221E-05
RMM: 22 -0.384841045258E+01 -0.83435E-04 -0.12607E-02 31299 0.598E-03 0.248E-05
RMM: 23 -0.384868997596E+01 -0.27952E-03 -0.12057E-02 31483 0.597E-03 0.356E-05
RMM: 24 -0.384856570211E+01 0.12427E-03 -0.48691E-03 31637 0.597E-03 0.441E-05
RMM: 25 -0.384885994563E+01 -0.29424E-03 -0.72521E-03 31798 0.597E-03 0.498E-05
RMM: 26 -0.384866613263E+01 0.19381E-03 -0.52162E-03 31914 0.597E-03 0.552E-05
RMM: 27 -0.384880871833E+01 -0.14259E-03 -0.64362E-03 32041 0.597E-03 0.605E-05
RMM: 28 -0.384865516977E+01 0.15355E-03 -0.52193E-03 32150 0.597E-03 0.646E-05
RMM: 29 -0.384860779103E+01 0.47379E-04 -0.47048E-03 32223 0.597E-03 0.684E-05
RMM: 30 -0.384870155653E+01 -0.93765E-04 -0.62276E-03 32305 0.597E-03 0.739E-05
RMM: 31 -0.384861101940E+01 0.90537E-04 -0.49878E-03 32366 0.597E-03 0.786E-05
RMM: 32 -0.384880119061E+01 -0.19017E-03 -0.68936E-03 32402 0.597E-03 0.866E-05
RMM: 33 -0.384867997390E+01 0.12122E-03 -0.57827E-03 32464 0.597E-03 0.991E-05
RMM: 34 -0.384876874660E+01 -0.88773E-04 -0.64989E-03 32494 0.597E-03 0.108E-04
RMM: 35 -0.384875500593E+01 0.13741E-04 -0.66034E-03 32527 0.597E-03 0.112E-04
RMM: 36 -0.384885570147E+01 -0.10070E-03 -0.72096E-03 32564 0.597E-03 0.114E-04
change of polarisation eV/A/(eV/A) component 3 : -0.583 -0.131 40.908
dielectric tensor component 3 : -0.020 -0.004 2.381
Linear response DOF= 1104
Linear response progress:
Degree of freedom: 1/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.873803282985E-02 -0.87380E-02 -0.17097E-02 34794 0.147E-01
RMM: 2 -0.223297919975E-03 0.85147E-02 -0.34549E-03 21719 0.462E-02 0.119E-01
RMM: 3 -0.281076466531E-02 -0.25875E-02 -0.30472E-04 22841 0.125E-02 0.737E-02
RMM: 4 -0.496685386686E-02 -0.21561E-02 -0.33892E-04 22882 0.148E-02 0.176E-02
RMM: 5 -0.518334391819E-02 -0.21649E-03 0.57734E-05 22964 0.420E-03 0.793E-03
RMM: 6 -0.519765175833E-02 -0.14308E-04 0.10961E-04 23402 0.172E-03 0.394E-03
RMM: 7 -0.513183149478E-02 0.65820E-04 0.12538E-04 23354 0.120E-03 0.175E-03
RMM: 8 -0.510877265379E-02 0.23059E-04 0.13424E-04 24797 0.519E-04 0.834E-04
RMM: 9 -0.509425316877E-02 0.14519E-04 0.13570E-04 25435 0.402E-04 0.433E-04
RMM: 10 -0.509725566595E-02 -0.30025E-05 0.14119E-04 27843 0.248E-04 0.150E-04
RMM: 11 -0.509773392576E-02 -0.47826E-06 0.14325E-04 31206 0.189E-04 0.877E-05
RMM: 12 -0.509657760777E-02 0.11563E-05 0.15039E-04 31765 0.179E-04 0.302E-05
RMM: 13 -0.509624767851E-02 0.32993E-06 0.15249E-04 32283 0.174E-04 0.155E-05
first order change of Fermi-energy 2.447837471275527E-002
force on displaced ion 1 direction 1 : -24.299 -1.609 -1.225
Born effective charge ion 1 direction 1 : 2.351 -0.041 0.077
Linear response progress:
Degree of freedom: 2/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205833179649E-01 -0.20583E-01 -0.70090E-02 36852 0.196E-01
RMM: 2 -0.225686259699E-02 0.18326E-01 -0.55249E-03 21118 0.633E-02 0.184E-01
RMM: 3 -0.408278442755E-02 -0.18259E-02 -0.52283E-04 22823 0.167E-02 0.113E-01
RMM: 4 -0.527922749434E-02 -0.11964E-02 -0.75492E-04 23064 0.188E-02 0.198E-02
RMM: 5 -0.551486670558E-02 -0.23564E-03 -0.26524E-04 23080 0.552E-03 0.945E-03
RMM: 6 -0.551426942078E-02 0.59728E-06 -0.24461E-04 23579 0.206E-03 0.522E-03
RMM: 7 -0.545607724741E-02 0.58192E-04 -0.26418E-04 23682 0.137E-03 0.227E-03
RMM: 8 -0.540347622292E-02 0.52601E-04 -0.27675E-04 24727 0.817E-04 0.107E-03
RMM: 9 -0.538322420401E-02 0.20252E-04 -0.27146E-04 26057 0.531E-04 0.560E-04
RMM: 10 -0.537758990740E-02 0.56343E-05 -0.25376E-04 27652 0.383E-04 0.184E-04
RMM: 11 -0.537653762988E-02 0.10523E-05 -0.23350E-04 31436 0.287E-04 0.107E-04
RMM: 12 -0.537737217027E-02 -0.83454E-06 -0.23066E-04 32172 0.273E-04 0.442E-05
RMM: 13 -0.537843771847E-02 -0.10655E-05 -0.23951E-04 33002 0.265E-04 0.235E-05
first order change of Fermi-energy 6.487278247988559E-002
force on displaced ion 1 direction 2 : -1.609 -28.160 -5.159
Born effective charge ion 1 direction 2 : 0.538 2.846 0.351
Linear response progress:
Degree of freedom: 3/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.194791168593E-01 -0.19479E-01 -0.53069E-02 36977 0.186E-01
RMM: 2 -0.346272574350E-02 0.16016E-01 -0.49797E-03 20978 0.613E-02 0.166E-01
RMM: 3 -0.512660144037E-02 -0.16639E-02 -0.41454E-04 22770 0.157E-02 0.101E-01
RMM: 4 -0.602939485259E-02 -0.90279E-03 -0.60732E-04 23004 0.176E-02 0.199E-02
RMM: 5 -0.630340136064E-02 -0.27401E-03 -0.15201E-04 23040 0.536E-03 0.924E-03
RMM: 6 -0.626338727087E-02 0.40014E-04 -0.11288E-04 23531 0.203E-03 0.487E-03
RMM: 7 -0.621330634540E-02 0.50081E-04 -0.12774E-04 23565 0.134E-03 0.208E-03
RMM: 8 -0.617351942816E-02 0.39787E-04 -0.13803E-04 24765 0.698E-04 0.109E-03
RMM: 9 -0.616140428156E-02 0.12115E-04 -0.15876E-04 25649 0.506E-04 0.540E-04
RMM: 10 -0.616348657230E-02 -0.20823E-05 -0.17339E-04 27486 0.332E-04 0.194E-04
RMM: 11 -0.616767638698E-02 -0.41898E-05 -0.18918E-04 31034 0.249E-04 0.102E-04
RMM: 12 -0.617054573150E-02 -0.28693E-05 -0.20379E-04 31953 0.234E-04 0.460E-05
RMM: 13 -0.617144029659E-02 -0.89457E-06 -0.21085E-04 32698 0.227E-04 0.208E-05
first order change of Fermi-energy 6.040872407664377E-003
force on displaced ion 1 direction 3 : -1.224 -5.160 -26.999
Born effective charge ion 1 direction 3 : -0.124 0.135 2.939
Linear response progress:
Degree of freedom: 4/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.354332674300E-01 -0.35433E-01 -0.12416E-01 36610 0.244E-01
RMM: 2 -0.564417894561E-02 0.29789E-01 -0.96863E-03 21544 0.790E-02 0.223E-01
RMM: 3 -0.691437343893E-02 -0.12702E-02 -0.80498E-04 22961 0.197E-02 0.134E-01
RMM: 4 -0.749139194816E-02 -0.57702E-03 -0.74784E-04 23136 0.220E-02 0.205E-02
RMM: 5 -0.777396090371E-02 -0.28257E-03 -0.29741E-05 23093 0.577E-03 0.122E-02
RMM: 6 -0.783096575308E-02 -0.57005E-04 0.40368E-05 23396 0.289E-03 0.575E-03
RMM: 7 -0.777594035914E-02 0.55025E-04 0.60569E-05 23788 0.159E-03 0.297E-03
RMM: 8 -0.769292597577E-02 0.83014E-04 0.70724E-05 24269 0.115E-03 0.102E-03
RMM: 9 -0.768623428640E-02 0.66917E-05 0.73731E-05 26462 0.508E-04 0.534E-04
first order change of Fermi-energy -7.029932085500512E-002
force on displaced ion 2 direction 1 : -35.252 1.526 0.349
Born effective charge ion 2 direction 1 : 3.747 -0.304 0.384
Linear response progress:
Degree of freedom: 5/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135550875401E-01 -0.13555E-01 -0.21827E-02 35873 0.172E-01
RMM: 2 -0.205982395141E-02 0.11495E-01 -0.45226E-03 22096 0.564E-02 0.148E-01
RMM: 3 -0.473520648409E-02 -0.26754E-02 -0.42372E-04 22867 0.153E-02 0.891E-02
RMM: 4 -0.671199573556E-02 -0.19768E-02 -0.62861E-04 22955 0.172E-02 0.221E-02
RMM: 5 -0.708036408357E-02 -0.36837E-03 -0.24190E-04 22975 0.534E-03 0.957E-03
RMM: 6 -0.705390121607E-02 0.26463E-04 -0.20326E-04 23214 0.235E-03 0.490E-03
RMM: 7 -0.701969145139E-02 0.34210E-04 -0.22136E-04 23267 0.134E-03 0.188E-03
RMM: 8 -0.698313512484E-02 0.36556E-04 -0.23658E-04 24384 0.677E-04 0.108E-03
RMM: 9 -0.696260791498E-02 0.20527E-04 -0.25235E-04 24858 0.520E-04 0.502E-04
RMM: 10 -0.696299163193E-02 -0.38372E-06 -0.26239E-04 27086 0.271E-04 0.177E-04
RMM: 11 -0.696520622173E-02 -0.22146E-05 -0.26935E-04 30546 0.193E-04 0.107E-04
RMM: 12 -0.696540318142E-02 -0.19696E-06 -0.26556E-04 31550 0.180E-04 0.475E-05
RMM: 13 -0.696580402701E-02 -0.40085E-06 -0.26937E-04 32288 0.173E-04 0.196E-05
RMM: 14 -0.696570906605E-02 0.94961E-07 -0.26820E-04 32352 0.170E-04 0.102E-05
first order change of Fermi-energy 2.597620686159430E-002
force on displaced ion 2 direction 2 : 1.527 -31.238 -1.405
Born effective charge ion 2 direction 2 : -0.157 1.976 -0.066
Linear response progress:
Degree of freedom: 6/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.196431631058E-01 -0.19643E-01 -0.53642E-02 37219 0.196E-01
RMM: 2 -0.300571965347E-02 0.16637E-01 -0.54806E-03 21841 0.647E-02 0.172E-01
RMM: 3 -0.498177878534E-02 -0.19761E-02 -0.54855E-04 22807 0.173E-02 0.105E-01
RMM: 4 -0.620759273784E-02 -0.12258E-02 -0.74209E-04 23045 0.195E-02 0.218E-02
RMM: 5 -0.656933991133E-02 -0.36175E-03 -0.17395E-04 23033 0.563E-03 0.940E-03
RMM: 6 -0.656796184553E-02 0.13781E-05 -0.12362E-04 23392 0.234E-03 0.498E-03
RMM: 7 -0.655707288456E-02 0.10889E-04 -0.10726E-04 23618 0.127E-03 0.226E-03
RMM: 8 -0.650405543599E-02 0.53017E-04 -0.90533E-05 24387 0.863E-04 0.110E-03
RMM: 9 -0.648816473682E-02 0.15891E-04 -0.78452E-05 25485 0.543E-04 0.536E-04
RMM: 10 -0.648664646589E-02 0.15183E-05 -0.98949E-05 27237 0.341E-04 0.201E-04
first order change of Fermi-energy -2.755940413491365E-002
force on displaced ion 2 direction 3 : 0.349 -1.403 -28.624
Born effective charge ion 2 direction 3 : 0.207 -0.447 2.669
Linear response progress:
Degree of freedom: 7/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205072049576E-01 -0.20507E-01 -0.44308E-02 36691 0.210E-01
RMM: 2 -0.316871047617E-02 0.17338E-01 -0.59615E-03 21740 0.671E-02 0.183E-01
RMM: 3 -0.550323544390E-02 -0.23345E-02 -0.60197E-04 22824 0.180E-02 0.112E-01
RMM: 4 -0.731905137803E-02 -0.18158E-02 -0.99138E-04 23024 0.210E-02 0.210E-02
RMM: 5 -0.772910241565E-02 -0.41005E-03 -0.36016E-04 23073 0.610E-03 0.961E-03
RMM: 6 -0.775905683152E-02 -0.29954E-04 -0.34455E-04 23506 0.240E-03 0.510E-03
RMM: 7 -0.773140896949E-02 0.27648E-04 -0.39659E-04 23827 0.130E-03 0.249E-03
RMM: 8 -0.767975390818E-02 0.51655E-04 -0.43672E-04 24544 0.859E-04 0.111E-03
RMM: 9 -0.766241752737E-02 0.17336E-04 -0.47530E-04 25864 0.546E-04 0.576E-04
RMM: 10 -0.765808225782E-02 0.43353E-05 -0.50457E-04 27718 0.372E-04 0.185E-04
RMM: 11 -0.766230945595E-02 -0.42272E-05 -0.52821E-04 31561 0.278E-04 0.941E-05
RMM: 12 -0.766394905573E-02 -0.16396E-05 -0.54042E-04 32471 0.263E-04 0.390E-05
RMM: 13 -0.766342361295E-02 0.52544E-06 -0.53417E-04 33115 0.256E-04 0.185E-05
first order change of Fermi-energy -9.605469165713254E-003
force on displaced ion 3 direction 1 : -29.433 -0.425 -3.732
Born effective charge ion 3 direction 1 : 3.217 0.113 0.527
Linear response progress:
Degree of freedom: 8/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.293984084406E-01 -0.29398E-01 -0.82375E-02 36946 0.240E-01
RMM: 2 -0.479052404576E-02 0.24608E-01 -0.71440E-03 21680 0.763E-02 0.212E-01
RMM: 3 -0.680445132743E-02 -0.20139E-02 -0.25192E-04 22714 0.202E-02 0.126E-01
RMM: 4 -0.835408969554E-02 -0.15496E-02 -0.19971E-04 22971 0.225E-02 0.209E-02
RMM: 5 -0.884057046816E-02 -0.48648E-03 0.63833E-04 23042 0.635E-03 0.116E-02
RMM: 6 -0.890048674167E-02 -0.59916E-04 0.73664E-04 23367 0.265E-03 0.601E-03
RMM: 7 -0.888302077728E-02 0.17466E-04 0.68772E-04 23528 0.168E-03 0.306E-03
RMM: 8 -0.882974750523E-02 0.53273E-04 0.65245E-04 24185 0.108E-03 0.107E-03
RMM: 9 -0.882091216827E-02 0.88353E-05 0.65135E-04 26081 0.528E-04 0.666E-04
RMM: 10 -0.881657538806E-02 0.43368E-05 0.63256E-04 27227 0.390E-04 0.238E-04
RMM: 11 -0.882049585819E-02 -0.39205E-05 0.62722E-04 30305 0.290E-04 0.105E-04
RMM: 12 -0.882142535285E-02 -0.92949E-06 0.62587E-04 31916 0.261E-04 0.519E-05
RMM: 13 -0.882098189028E-02 0.44346E-06 0.63126E-04 32431 0.254E-04 0.228E-05
RMM: 14 -0.882086889773E-02 0.11299E-06 0.63202E-04 32685 0.252E-04 0.112E-05
first order change of Fermi-energy -9.791540951720190E-003
force on displaced ion 3 direction 2 : -0.426 -34.977 1.105
Born effective charge ion 3 direction 2 : 0.313 3.460 0.133
Linear response progress:
Degree of freedom: 9/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.283586930647E-01 -0.28359E-01 -0.76737E-02 37189 0.236E-01
RMM: 2 -0.532883858855E-02 0.23030E-01 -0.69944E-03 21874 0.754E-02 0.208E-01
RMM: 3 -0.742745123603E-02 -0.20986E-02 -0.53935E-04 22932 0.197E-02 0.126E-01
RMM: 4 -0.907003057310E-02 -0.16426E-02 -0.10660E-03 23039 0.225E-02 0.214E-02
RMM: 5 -0.952264648791E-02 -0.45262E-03 -0.32818E-04 23098 0.655E-03 0.109E-02
RMM: 6 -0.955377595371E-02 -0.31129E-04 -0.29894E-04 23520 0.267E-03 0.569E-03
RMM: 7 -0.953907115295E-02 0.14705E-04 -0.36501E-04 23808 0.158E-03 0.290E-03
RMM: 8 -0.949424898419E-02 0.44822E-04 -0.43987E-04 24543 0.108E-03 0.109E-03
RMM: 9 -0.949104621062E-02 0.32028E-05 -0.50246E-04 26338 0.588E-04 0.674E-04
RMM: 10 -0.949310741217E-02 -0.20612E-05 -0.55900E-04 27875 0.444E-04 0.256E-04
RMM: 11 -0.949859286893E-02 -0.54855E-05 -0.59553E-04 30651 0.352E-04 0.113E-04
RMM: 12 -0.950214393281E-02 -0.35511E-05 -0.62680E-04 32341 0.322E-04 0.505E-05
RMM: 13 -0.950316233239E-02 -0.10184E-05 -0.63095E-04 32957 0.315E-04 0.244E-05
RMM: 14 -0.950235035766E-02 0.81197E-06 -0.62763E-04 33061 0.312E-04 0.136E-05
first order change of Fermi-energy 5.934776609679560E-002
force on displaced ion 3 direction 3 : -3.732 1.104 -33.398
Born effective charge ion 3 direction 3 : 0.246 -0.036 3.694
Linear response progress:
Degree of freedom: 10/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.300291036303E-01 -0.30029E-01 -0.96820E-02 36781 0.229E-01
RMM: 2 -0.456245461198E-02 0.25467E-01 -0.77356E-03 21225 0.727E-02 0.211E-01
RMM: 3 -0.593831344663E-02 -0.13759E-02 -0.65877E-04 22869 0.186E-02 0.128E-01
RMM: 4 -0.662014660877E-02 -0.68183E-03 -0.78629E-04 23074 0.218E-02 0.210E-02
RMM: 5 -0.690598266851E-02 -0.28584E-03 -0.36584E-05 23049 0.544E-03 0.123E-02
RMM: 6 -0.699560284946E-02 -0.89620E-04 0.34925E-06 23253 0.304E-03 0.551E-03
RMM: 7 -0.692980643347E-02 0.65796E-04 0.10730E-05 23908 0.140E-03 0.289E-03
RMM: 8 -0.685745250058E-02 0.72354E-04 0.77192E-06 24322 0.102E-03 0.128E-03
RMM: 9 -0.682632098515E-02 0.31132E-04 0.80040E-06 25643 0.582E-04 0.627E-04
RMM: 10 -0.682433670616E-02 0.19843E-05 0.61527E-06 28052 0.351E-04 0.323E-04
first order change of Fermi-energy -2.718231105970914E-002
force on displaced ion 4 direction 1 : -32.460 0.970 2.370
Born effective charge ion 4 direction 1 : 3.697 -0.312 -0.162
Linear response progress:
Degree of freedom: 11/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.102194087401E-01 -0.10219E-01 -0.14118E-02 35089 0.156E-01
RMM: 2 -0.102100178765E-02 0.91984E-02 -0.40764E-03 21848 0.496E-02 0.129E-01
RMM: 3 -0.378082224832E-02 -0.27598E-02 -0.35280E-04 22783 0.139E-02 0.790E-02
RMM: 4 -0.611740408247E-02 -0.23366E-02 -0.51706E-04 22963 0.167E-02 0.189E-02
RMM: 5 -0.647618742070E-02 -0.35878E-03 -0.80338E-05 23006 0.513E-03 0.857E-03
RMM: 6 -0.648106028542E-02 -0.48729E-05 -0.27690E-05 23236 0.197E-03 0.442E-03
first order change of Fermi-energy 1.898713058242074E-002
force on displaced ion 4 direction 2 : 0.990 -25.616 0.232
Born effective charge ion 4 direction 2 : 0.054 2.345 -0.108
Linear response progress:
Degree of freedom: 12/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.201307518124E-01 -0.20131E-01 -0.59612E-02 37063 0.200E-01
RMM: 2 -0.282577195547E-02 0.17305E-01 -0.40478E-03 21448 0.634E-02 0.180E-01
RMM: 3 -0.513773426829E-02 -0.23120E-02 0.85747E-05 22815 0.171E-02 0.112E-01
RMM: 4 -0.694944736569E-02 -0.18117E-02 0.95493E-04 23041 0.204E-02 0.218E-02
RMM: 5 -0.727911554749E-02 -0.32967E-03 0.19888E-03 23102 0.544E-03 0.104E-02
RMM: 6 -0.734956755562E-02 -0.70452E-04 0.23485E-03 23480 0.253E-03 0.508E-03
RMM: 7 -0.731373331956E-02 0.35834E-04 0.25687E-03 23903 0.126E-03 0.252E-03
RMM: 8 -0.727756406368E-02 0.36169E-04 0.27503E-03 24387 0.934E-04 0.118E-03
RMM: 9 -0.726111933191E-02 0.16445E-04 0.28332E-03 25613 0.596E-04 0.595E-04
RMM: 10 -0.726673327421E-02 -0.56139E-05 0.27879E-03 27940 0.373E-04 0.231E-04
RMM: 11 -0.727154776542E-02 -0.48145E-05 0.27477E-03 30191 0.304E-04 0.113E-04
RMM: 12 -0.727444742828E-02 -0.28997E-05 0.27221E-03 31788 0.279E-04 0.478E-05
RMM: 13 -0.727576521997E-02 -0.13178E-05 0.27097E-03 32690 0.270E-04 0.219E-05
RMM: 14 -0.727615554274E-02 -0.39032E-06 0.27033E-03 32747 0.268E-04 0.109E-05
first order change of Fermi-energy 4.200799719883963E-002
force on displaced ion 4 direction 3 : 2.372 0.251 -27.638
Born effective charge ion 4 direction 3 : 0.072 0.225 3.101
Linear response progress:
Degree of freedom: 13/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.270650985256E-01 -0.27065E-01 -0.91498E-02 36799 0.219E-01
RMM: 2 -0.331475985225E-02 0.23750E-01 -0.73598E-03 21522 0.715E-02 0.211E-01
RMM: 3 -0.506431688046E-02 -0.17496E-02 -0.67096E-04 22872 0.188E-02 0.128E-01
RMM: 4 -0.586841066442E-02 -0.80409E-03 -0.90004E-04 23075 0.211E-02 0.216E-02
RMM: 5 -0.617052361318E-02 -0.30211E-03 -0.25299E-04 23071 0.634E-03 0.109E-02
RMM: 6 -0.615701414422E-02 0.13509E-04 -0.20807E-04 23506 0.239E-03 0.577E-03
RMM: 7 -0.611484461808E-02 0.42170E-04 -0.23716E-04 23665 0.153E-03 0.281E-03
RMM: 8 -0.602461812753E-02 0.90226E-04 -0.24326E-04 24368 0.109E-03 0.107E-03
RMM: 9 -0.600876372581E-02 0.15854E-04 -0.23588E-04 26042 0.539E-04 0.670E-04
RMM: 10 -0.600070250958E-02 0.80612E-05 -0.24123E-04 27120 0.404E-04 0.277E-04
RMM: 11 -0.600151031101E-02 -0.80780E-06 -0.24218E-04 29953 0.294E-04 0.106E-04
RMM: 12 -0.600355181961E-02 -0.20415E-05 -0.25044E-04 32010 0.261E-04 0.549E-05
RMM: 13 -0.600300877193E-02 0.54305E-06 -0.24560E-04 32484 0.254E-04 0.239E-05
RMM: 14 -0.600275790253E-02 0.25087E-06 -0.24369E-04 32768 0.251E-04 0.112E-05
first order change of Fermi-energy 1.664008494825508E-002
force on displaced ion 5 direction 1 : -31.532 3.550 1.837
Born effective charge ion 5 direction 1 : 3.088 0.078 -0.209
Linear response progress:
Degree of freedom: 14/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114552637738E-01 -0.11455E-01 -0.20039E-02 36248 0.168E-01
RMM: 2 -0.127075725446E-02 0.10185E-01 -0.34664E-03 21860 0.511E-02 0.145E-01
RMM: 3 -0.426563377504E-02 -0.29949E-02 -0.36846E-04 22734 0.141E-02 0.888E-02
RMM: 4 -0.629914489806E-02 -0.20335E-02 -0.49831E-04 22981 0.161E-02 0.185E-02
RMM: 5 -0.640622920021E-02 -0.10708E-03 -0.92665E-05 23054 0.461E-03 0.715E-03
RMM: 6 -0.634317425655E-02 0.63055E-04 -0.74242E-05 23547 0.162E-03 0.387E-03
RMM: 7 -0.625506060518E-02 0.88114E-04 -0.88780E-05 23489 0.118E-03 0.166E-03
RMM: 8 -0.622845774722E-02 0.26603E-04 -0.97304E-05 24740 0.537E-04 0.910E-04
RMM: 9 -0.622188763863E-02 0.65701E-05 -0.92713E-05 25107 0.435E-04 0.464E-04
first order change of Fermi-energy 1.076410541732686E-002
force on displaced ion 5 direction 2 : 3.557 -31.260 1.000
Born effective charge ion 5 direction 2 : 0.316 2.141 0.621
Linear response progress:
Degree of freedom: 15/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.250253331514E-01 -0.25025E-01 -0.80123E-02 36444 0.217E-01
RMM: 2 -0.276066597310E-02 0.22265E-01 -0.67999E-03 21571 0.700E-02 0.215E-01
RMM: 3 -0.484611690489E-02 -0.20855E-02 -0.65927E-04 22761 0.188E-02 0.131E-01
RMM: 4 -0.598524180590E-02 -0.11391E-02 -0.65259E-04 23064 0.214E-02 0.218E-02
RMM: 5 -0.625119132802E-02 -0.26595E-03 0.62049E-05 23118 0.657E-03 0.115E-02
RMM: 6 -0.624552711792E-02 0.56642E-05 0.14858E-04 23600 0.229E-03 0.607E-03
RMM: 7 -0.619722849643E-02 0.48299E-04 0.14711E-04 23501 0.178E-03 0.278E-03
RMM: 8 -0.613559148991E-02 0.61637E-04 0.14002E-04 24452 0.978E-04 0.883E-04
RMM: 9 -0.612087602478E-02 0.14715E-04 0.14369E-04 26329 0.494E-04 0.612E-04
RMM: 10 -0.611866854348E-02 0.22075E-05 0.14213E-04 27251 0.388E-04 0.183E-04
RMM: 11 -0.611985770341E-02 -0.11892E-05 0.14054E-04 30772 0.287E-04 0.959E-05
RMM: 12 -0.612122641346E-02 -0.13687E-05 0.13509E-04 32387 0.264E-04 0.440E-05
RMM: 13 -0.612197179440E-02 -0.74538E-06 0.13134E-04 32839 0.259E-04 0.247E-05
RMM: 14 -0.612260892808E-02 -0.63713E-06 0.12441E-04 33072 0.257E-04 0.116E-05
first order change of Fermi-energy 1.082561530614257E-002
force on displaced ion 5 direction 3 : 1.835 0.989 -35.351
Born effective charge ion 5 direction 3 : -0.168 0.575 2.709
Linear response progress:
Degree of freedom: 16/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.983834416086E-02 -0.98383E-02 -0.24525E-02 34987 0.154E-01
RMM: 2 -0.970150419049E-04 0.97413E-02 -0.29299E-03 22117 0.436E-02 0.134E-01
RMM: 3 -0.359762486976E-02 -0.35006E-02 -0.29632E-04 22536 0.126E-02 0.832E-02
RMM: 4 -0.621747454402E-02 -0.26198E-02 -0.18218E-04 22627 0.147E-02 0.164E-02
RMM: 5 -0.629378180948E-02 -0.76307E-04 0.26454E-04 22813 0.372E-03 0.679E-03
RMM: 6 -0.622375084068E-02 0.70031E-04 0.40345E-04 23038 0.143E-03 0.360E-03
RMM: 7 -0.612511004901E-02 0.98641E-04 0.51139E-04 23236 0.992E-04 0.157E-03
RMM: 8 -0.608643803533E-02 0.38672E-04 0.57870E-04 24123 0.534E-04 0.779E-04
RMM: 9 -0.608000261890E-02 0.64354E-05 0.64164E-04 24998 0.344E-04 0.394E-04
RMM: 10 -0.608202274452E-02 -0.20201E-05 0.65777E-04 26976 0.203E-04 0.155E-04
RMM: 11 -0.608126429979E-02 0.75844E-06 0.67104E-04 29888 0.146E-04 0.896E-05
RMM: 12 -0.608105319292E-02 0.21111E-06 0.66795E-04 30475 0.137E-04 0.396E-05
RMM: 13 -0.608058646591E-02 0.46673E-06 0.67391E-04 31415 0.129E-04 0.195E-05
RMM: 14 -0.608138162774E-02 -0.79516E-06 0.66721E-04 31271 0.127E-04 0.891E-06
first order change of Fermi-energy -2.852621350251661E-002
force on displaced ion 6 direction 1 : -30.516 -0.538 -2.360
Born effective charge ion 6 direction 1 : 1.882 0.068 -0.347
Linear response progress:
Degree of freedom: 17/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.331890932048E-01 -0.33189E-01 -0.10640E-01 36906 0.242E-01
RMM: 2 -0.529039423485E-02 0.27899E-01 -0.90458E-03 21185 0.772E-02 0.234E-01
RMM: 3 -0.657163654885E-02 -0.12812E-02 -0.72865E-04 22651 0.202E-02 0.139E-01
RMM: 4 -0.699689659844E-02 -0.42526E-03 -0.75370E-04 23018 0.215E-02 0.210E-02
RMM: 5 -0.735253740822E-02 -0.35564E-03 -0.58043E-05 23040 0.612E-03 0.113E-02
RMM: 6 -0.733399716192E-02 0.18540E-04 0.48370E-06 23444 0.268E-03 0.593E-03
RMM: 7 -0.733176168637E-02 0.22355E-05 0.20357E-05 23432 0.174E-03 0.296E-03
first order change of Fermi-energy 9.643995063405297E-002
force on displaced ion 6 direction 2 : -0.533 -37.559 -1.676
Born effective charge ion 6 direction 2 : -0.302 3.305 0.527
Linear response progress:
Degree of freedom: 18/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.230791189656E-01 -0.23079E-01 -0.75581E-02 37273 0.207E-01
RMM: 2 -0.343076444688E-02 0.19648E-01 -0.60580E-03 21483 0.670E-02 0.195E-01
RMM: 3 -0.534810081714E-02 -0.19173E-02 -0.47831E-04 22637 0.181E-02 0.120E-01
RMM: 4 -0.639158802781E-02 -0.10435E-02 -0.18846E-04 22911 0.198E-02 0.225E-02
RMM: 5 -0.670783713536E-02 -0.31625E-03 0.68380E-04 22996 0.585E-03 0.963E-03
RMM: 6 -0.664886724683E-02 0.58970E-04 0.88962E-04 23427 0.252E-03 0.533E-03
RMM: 7 -0.662884276394E-02 0.20024E-04 0.11135E-03 23575 0.131E-03 0.245E-03
RMM: 8 -0.655712567457E-02 0.71717E-04 0.12762E-03 24285 0.942E-04 0.105E-03
RMM: 9 -0.653225727169E-02 0.24868E-04 0.13850E-03 25602 0.552E-04 0.603E-04
RMM: 10 -0.652126080796E-02 0.10996E-04 0.14452E-03 27328 0.366E-04 0.225E-04
RMM: 11 -0.651978772857E-02 0.14731E-05 0.14785E-03 30594 0.274E-04 0.114E-04
RMM: 12 -0.651929509870E-02 0.49263E-06 0.14952E-03 31962 0.253E-04 0.455E-05
RMM: 13 -0.651822785027E-02 0.10672E-05 0.15075E-03 32953 0.244E-04 0.250E-05
RMM: 14 -0.651696575137E-02 0.12621E-05 0.15193E-03 33010 0.242E-04 0.127E-05
first order change of Fermi-energy 1.446760581361173E-002
force on displaced ion 6 direction 3 : -2.360 -1.662 -30.241
Born effective charge ion 6 direction 3 : -0.754 -0.211 2.789
Linear response progress:
Degree of freedom: 19/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.274367183246E-01 -0.27437E-01 -0.63000E-02 36867 0.237E-01
RMM: 2 -0.411628034907E-02 0.23320E-01 -0.76339E-03 21860 0.768E-02 0.208E-01
RMM: 3 -0.641408910397E-02 -0.22978E-02 -0.68148E-04 22900 0.199E-02 0.125E-01
RMM: 4 -0.826141855928E-02 -0.18473E-02 -0.93524E-04 23093 0.231E-02 0.209E-02
RMM: 5 -0.877789897674E-02 -0.51648E-03 -0.85045E-05 23142 0.615E-03 0.117E-02
RMM: 6 -0.891944782797E-02 -0.14155E-03 -0.28408E-05 23421 0.301E-03 0.561E-03
RMM: 7 -0.892416659907E-02 -0.47188E-05 -0.14183E-05 23774 0.156E-03 0.316E-03
first order change of Fermi-energy 3.874761338664712E-002
force on displaced ion 7 direction 1 : -33.748 -0.601 -1.638
Born effective charge ion 7 direction 1 : 3.582 0.058 0.178
Linear response progress:
Degree of freedom: 20/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.250862733025E-01 -0.25086E-01 -0.50359E-02 37039 0.232E-01
RMM: 2 -0.341675556434E-02 0.21670E-01 -0.77091E-03 21899 0.753E-02 0.207E-01
RMM: 3 -0.579356241343E-02 -0.23768E-02 -0.73689E-04 22934 0.200E-02 0.124E-01
RMM: 4 -0.771856921368E-02 -0.19250E-02 -0.84131E-04 23110 0.229E-02 0.212E-02
RMM: 5 -0.816867832130E-02 -0.45011E-03 -0.38842E-05 23153 0.558E-03 0.126E-02
RMM: 6 -0.837972430899E-02 -0.21105E-03 0.42495E-05 23341 0.318E-03 0.571E-03
RMM: 7 -0.842296813129E-02 -0.43244E-04 0.79686E-05 23844 0.162E-03 0.321E-03
RMM: 8 -0.833790775413E-02 0.85060E-04 0.12546E-04 24303 0.134E-03 0.115E-03
RMM: 9 -0.832978053153E-02 0.81272E-05 0.14402E-04 26183 0.610E-04 0.649E-04
RMM: 10 -0.831746050617E-02 0.12320E-04 0.16162E-04 27897 0.430E-04 0.227E-04
RMM: 11 -0.831708629980E-02 0.37421E-06 0.16932E-04 31141 0.338E-04 0.113E-04
RMM: 12 -0.831754970586E-02 -0.46341E-06 0.17730E-04 32972 0.308E-04 0.477E-05
RMM: 13 -0.831773444091E-02 -0.18474E-06 0.18362E-04 33441 0.303E-04 0.228E-05
RMM: 14 -0.831749658652E-02 0.23785E-06 0.18449E-04 33606 0.300E-04 0.118E-05
first order change of Fermi-energy -1.995938046653878E-002
force on displaced ion 7 direction 2 : -0.596 -33.684 -1.967
Born effective charge ion 7 direction 2 : 0.030 3.070 -0.145
Linear response progress:
Degree of freedom: 21/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.329855517504E-01 -0.32986E-01 -0.74435E-02 37268 0.257E-01
RMM: 2 -0.641041252607E-02 0.26575E-01 -0.84778E-03 22053 0.821E-02 0.221E-01
RMM: 3 -0.828323112504E-02 -0.18728E-02 -0.64393E-04 23028 0.206E-02 0.132E-01
RMM: 4 -0.955946836058E-02 -0.12762E-02 -0.32068E-04 23167 0.239E-02 0.220E-02
RMM: 5 -0.993909990352E-02 -0.37963E-03 0.96925E-04 23182 0.652E-03 0.124E-02
RMM: 6 -0.100107563462E-01 -0.71656E-04 0.13046E-03 23427 0.323E-03 0.591E-03
RMM: 7 -0.996383488626E-02 0.46921E-04 0.15484E-03 23937 0.165E-03 0.331E-03
RMM: 8 -0.985752085890E-02 0.10631E-03 0.17812E-03 24308 0.132E-03 0.112E-03
RMM: 9 -0.983901891857E-02 0.18502E-04 0.18613E-03 26572 0.588E-04 0.649E-04
RMM: 10 -0.983265723698E-02 0.63617E-05 0.19100E-03 28072 0.438E-04 0.211E-04
RMM: 11 -0.983077454885E-02 0.18827E-05 0.19501E-03 31319 0.340E-04 0.115E-04
RMM: 12 -0.982984719878E-02 0.92735E-06 0.19730E-03 32498 0.319E-04 0.521E-05
RMM: 13 -0.982876093962E-02 0.10863E-05 0.19929E-03 33138 0.312E-04 0.234E-05
first order change of Fermi-energy -7.412055835712139E-002
force on displaced ion 7 direction 3 : -1.635 -1.967 -38.624
Born effective charge ion 7 direction 3 : -0.206 -0.278 4.387
Linear response progress:
Degree of freedom: 22/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.182451400375E-01 -0.18245E-01 -0.44217E-02 36833 0.195E-01
RMM: 2 -0.297558933082E-02 0.15270E-01 -0.48229E-03 21422 0.631E-02 0.165E-01
RMM: 3 -0.499483047642E-02 -0.20192E-02 -0.45481E-04 22989 0.163E-02 0.103E-01
RMM: 4 -0.646952304623E-02 -0.14747E-02 -0.63036E-04 23093 0.195E-02 0.202E-02
RMM: 5 -0.671390293658E-02 -0.24438E-03 0.23772E-05 23090 0.510E-03 0.104E-02
RMM: 6 -0.675399736638E-02 -0.40094E-04 0.87707E-05 23328 0.252E-03 0.489E-03
RMM: 7 -0.668482800032E-02 0.69169E-04 0.13502E-04 23870 0.133E-03 0.224E-03
RMM: 8 -0.664142029783E-02 0.43408E-04 0.18443E-04 24718 0.739E-04 0.110E-03
RMM: 9 -0.662444843071E-02 0.16972E-04 0.16355E-04 25685 0.511E-04 0.535E-04
RMM: 10 -0.662608039500E-02 -0.16320E-05 0.15846E-04 27694 0.331E-04 0.176E-04
RMM: 11 -0.662678798329E-02 -0.70759E-06 0.15075E-04 30884 0.257E-04 0.100E-04
RMM: 12 -0.662814021812E-02 -0.13522E-05 0.14929E-04 31950 0.240E-04 0.374E-05
RMM: 13 -0.662777711130E-02 0.36311E-06 0.15676E-04 32571 0.232E-04 0.196E-05
RMM: 14 -0.662962930613E-02 -0.18522E-05 0.13817E-04 32569 0.231E-04 0.109E-05
first order change of Fermi-energy -5.210861413442736E-002
force on displaced ion 8 direction 1 : -25.963 0.568 -2.929
Born effective charge ion 8 direction 1 : 3.199 -0.123 -0.118
Linear response progress:
Degree of freedom: 23/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.244511986044E-01 -0.24451E-01 -0.89666E-02 36682 0.213E-01
RMM: 2 -0.252325162408E-02 0.21928E-01 -0.64191E-03 21206 0.687E-02 0.193E-01
RMM: 3 -0.475082470483E-02 -0.22276E-02 -0.51546E-04 22694 0.179E-02 0.117E-01
RMM: 4 -0.651638998601E-02 -0.17656E-02 -0.53317E-04 22913 0.203E-02 0.205E-02
RMM: 5 -0.691402681816E-02 -0.39764E-03 0.13123E-04 23020 0.577E-03 0.106E-02
RMM: 6 -0.694899669140E-02 -0.34970E-04 0.22133E-04 23434 0.234E-03 0.553E-03
RMM: 7 -0.693750728553E-02 0.11489E-04 0.27217E-04 23524 0.148E-03 0.274E-03
RMM: 8 -0.689127424973E-02 0.46233E-04 0.32346E-04 24374 0.975E-04 0.107E-03
RMM: 9 -0.687746536388E-02 0.13809E-04 0.34783E-04 25806 0.539E-04 0.631E-04
RMM: 10 -0.687197669539E-02 0.54887E-05 0.37118E-04 27244 0.377E-04 0.253E-04
RMM: 11 -0.687235121594E-02 -0.37452E-06 0.38151E-04 30420 0.281E-04 0.109E-04
RMM: 12 -0.687248130310E-02 -0.13009E-06 0.39026E-04 32241 0.253E-04 0.499E-05
RMM: 13 -0.687300104319E-02 -0.51974E-06 0.38798E-04 32655 0.247E-04 0.232E-05
RMM: 14 -0.687323752493E-02 -0.23648E-06 0.38578E-04 32927 0.244E-04 0.112E-05
first order change of Fermi-energy -4.667330795182778E-004
force on displaced ion 8 direction 2 : 0.568 -30.846 2.780
Born effective charge ion 8 direction 2 : 0.158 2.809 -0.522
Linear response progress:
Degree of freedom: 24/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.184775252492E-01 -0.18478E-01 -0.49765E-02 37014 0.199E-01
RMM: 2 -0.227411901912E-02 0.16203E-01 -0.54937E-03 21619 0.647E-02 0.166E-01
RMM: 3 -0.456667189461E-02 -0.22926E-02 -0.48121E-04 22922 0.165E-02 0.102E-01
RMM: 4 -0.640785021838E-02 -0.18412E-02 -0.54582E-04 23044 0.194E-02 0.205E-02
RMM: 5 -0.670043572176E-02 -0.29259E-03 0.53949E-05 23113 0.490E-03 0.108E-02
RMM: 6 -0.679233610729E-02 -0.91900E-04 0.11896E-04 23255 0.269E-03 0.492E-03
RMM: 7 -0.674337762932E-02 0.48958E-04 0.15402E-04 23795 0.136E-03 0.243E-03
RMM: 8 -0.671265918730E-02 0.30718E-04 0.17237E-04 24506 0.784E-04 0.130E-03
RMM: 9 -0.668537047980E-02 0.27289E-04 0.18489E-04 25243 0.604E-04 0.558E-04
RMM: 10 -0.668584268087E-02 -0.47220E-06 0.19107E-04 28075 0.322E-04 0.271E-04
RMM: 11 -0.668673839399E-02 -0.89571E-06 0.19747E-04 29701 0.274E-04 0.112E-04
RMM: 12 -0.668710645074E-02 -0.36806E-06 0.20010E-04 32272 0.237E-04 0.559E-05
RMM: 13 -0.668657610012E-02 0.53035E-06 0.20493E-04 32698 0.232E-04 0.225E-05
RMM: 14 -0.668688355276E-02 -0.30745E-06 0.20136E-04 32908 0.228E-04 0.123E-05
first order change of Fermi-energy -7.500371993529598E-002
force on displaced ion 8 direction 3 : -2.929 2.780 -27.952
Born effective charge ion 8 direction 3 : 0.435 -0.122 3.031
Linear response progress:
Degree of freedom: 25/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.176222560712E-01 -0.17622E-01 -0.41904E-02 36621 0.188E-01
RMM: 2 -0.293073670171E-02 0.14692E-01 -0.48525E-03 21886 0.607E-02 0.162E-01
RMM: 3 -0.520926591603E-02 -0.22785E-02 -0.42398E-04 22829 0.164E-02 0.981E-02
RMM: 4 -0.683654305583E-02 -0.16273E-02 -0.64153E-04 23003 0.188E-02 0.218E-02
RMM: 5 -0.723881974939E-02 -0.40228E-03 -0.77279E-05 22964 0.604E-03 0.947E-03
RMM: 6 -0.721379485155E-02 0.25025E-04 0.25225E-06 23441 0.224E-03 0.496E-03
RMM: 7 -0.717624542791E-02 0.37549E-04 0.68738E-06 23405 0.154E-03 0.242E-03
RMM: 8 -0.715866878692E-02 0.17577E-04 0.84435E-06 24859 0.654E-04 0.130E-03
RMM: 9 -0.713468365985E-02 0.23985E-04 0.88953E-06 24830 0.623E-04 0.674E-04
RMM: 10 -0.713554386895E-02 -0.86021E-06 0.31850E-06 26921 0.344E-04 0.235E-04
first order change of Fermi-energy 4.239865352243521E-002
force on displaced ion 9 direction 1 : -29.905 0.272 0.097
Born effective charge ion 9 direction 1 : 2.873 -0.501 0.102
Linear response progress:
Degree of freedom: 26/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.234960631454E-01 -0.23496E-01 -0.73070E-02 36693 0.204E-01
RMM: 2 -0.384503404572E-02 0.19651E-01 -0.60473E-03 21637 0.670E-02 0.185E-01
RMM: 3 -0.567877701657E-02 -0.18337E-02 -0.49824E-04 22715 0.182E-02 0.113E-01
RMM: 4 -0.683585556638E-02 -0.11571E-02 -0.61936E-04 22995 0.206E-02 0.238E-02
RMM: 5 -0.730525004218E-02 -0.46939E-03 0.54099E-05 22917 0.648E-03 0.114E-02
RMM: 6 -0.731735032539E-02 -0.12100E-04 0.14475E-04 23392 0.251E-03 0.574E-03
RMM: 7 -0.728348270750E-02 0.33868E-04 0.17661E-04 23435 0.166E-03 0.284E-03
RMM: 8 -0.726823974089E-02 0.15243E-04 0.19187E-04 24530 0.779E-04 0.127E-03
RMM: 9 -0.724518388675E-02 0.23056E-04 0.19319E-04 25044 0.603E-04 0.617E-04
RMM: 10 -0.724541345885E-02 -0.22957E-06 0.19019E-04 27192 0.347E-04 0.215E-04
RMM: 11 -0.724542978713E-02 -0.16328E-07 0.19164E-04 30492 0.247E-04 0.108E-04
RMM: 12 -0.724636250463E-02 -0.93272E-06 0.19263E-04 31836 0.227E-04 0.487E-05
RMM: 13 -0.724627112003E-02 0.91385E-07 0.18948E-04 32427 0.220E-04 0.213E-05
RMM: 14 -0.724608876693E-02 0.18235E-06 0.19305E-04 32452 0.218E-04 0.111E-05
first order change of Fermi-energy -8.446939858747782E-002
force on displaced ion 9 direction 2 : 0.270 -32.066 3.255
Born effective charge ion 9 direction 2 : 0.202 2.955 -0.349
Linear response progress:
Degree of freedom: 27/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.258967955698E-01 -0.25897E-01 -0.76287E-02 37156 0.219E-01
RMM: 2 -0.440071589991E-02 0.21496E-01 -0.69308E-03 21970 0.697E-02 0.193E-01
RMM: 3 -0.624525381298E-02 -0.18445E-02 -0.56952E-04 22979 0.179E-02 0.117E-01
RMM: 4 -0.745105174212E-02 -0.12058E-02 -0.73015E-04 23084 0.209E-02 0.203E-02
RMM: 5 -0.773441785245E-02 -0.28337E-03 -0.52553E-05 23011 0.551E-03 0.111E-02
RMM: 6 -0.779152300890E-02 -0.57105E-04 -0.35135E-06 23326 0.281E-03 0.528E-03
RMM: 7 -0.773855999070E-02 0.52963E-04 0.24365E-06 23897 0.135E-03 0.265E-03
RMM: 8 -0.769367230956E-02 0.44888E-04 0.94429E-07 24273 0.891E-04 0.127E-03
RMM: 9 -0.766788903207E-02 0.25783E-04 -0.15157E-06 25412 0.595E-04 0.567E-04
RMM: 10 -0.766961336406E-02 -0.17243E-05 -0.20253E-06 28115 0.334E-04 0.291E-04
first order change of Fermi-energy 6.155991411176953E-002
force on displaced ion 9 direction 3 : 0.096 3.255 -30.884
Born effective charge ion 9 direction 3 : 0.504 -0.460 3.212
Linear response progress:
Degree of freedom: 28/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161180829935E-01 -0.16118E-01 -0.43203E-02 36793 0.193E-01
RMM: 2 -0.130880525267E-02 0.14809E-01 -0.48199E-03 21706 0.621E-02 0.159E-01
RMM: 3 -0.378038225991E-02 -0.24716E-02 -0.47528E-04 22921 0.163E-02 0.986E-02
RMM: 4 -0.589643262693E-02 -0.21161E-02 -0.67052E-04 23079 0.196E-02 0.201E-02
RMM: 5 -0.615889832830E-02 -0.26247E-03 -0.13202E-05 23024 0.485E-03 0.108E-02
RMM: 6 -0.627657181659E-02 -0.11767E-03 0.43153E-05 23282 0.286E-03 0.469E-03
RMM: 7 -0.622937150905E-02 0.47200E-04 0.67822E-05 24026 0.128E-03 0.242E-03
RMM: 8 -0.619604431609E-02 0.33327E-04 0.90448E-05 24367 0.857E-04 0.124E-03
RMM: 9 -0.617349994910E-02 0.22544E-04 0.10579E-04 25568 0.563E-04 0.594E-04
RMM: 10 -0.617132561869E-02 0.21743E-05 0.11989E-04 27940 0.330E-04 0.328E-04
RMM: 11 -0.617173597212E-02 -0.41035E-06 0.12087E-04 29014 0.290E-04 0.120E-04
RMM: 12 -0.617127234743E-02 0.46362E-06 0.13744E-04 31628 0.241E-04 0.576E-05
RMM: 13 -0.617045642579E-02 0.81592E-06 0.14488E-04 32264 0.232E-04 0.235E-05
RMM: 14 -0.617035780397E-02 0.98622E-07 0.14463E-04 32470 0.229E-04 0.130E-05
first order change of Fermi-energy -1.911588256867103E-002
force on displaced ion 10 direction 1 : -27.182 0.063 1.970
Born effective charge ion 10 direction 1 : 2.789 0.217 -0.172
Linear response progress:
Degree of freedom: 29/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.202820518448E-01 -0.20282E-01 -0.65322E-02 36455 0.201E-01
RMM: 2 -0.216655088077E-02 0.18116E-01 -0.54680E-03 21481 0.640E-02 0.185E-01
RMM: 3 -0.438881004840E-02 -0.22223E-02 -0.55373E-04 22791 0.175E-02 0.114E-01
RMM: 4 -0.606247433037E-02 -0.16737E-02 -0.71789E-04 23000 0.203E-02 0.213E-02
RMM: 5 -0.640180514063E-02 -0.33933E-03 -0.52455E-05 23110 0.614E-03 0.100E-02
RMM: 6 -0.641225088537E-02 -0.10446E-04 0.20908E-05 23555 0.233E-03 0.530E-03
RMM: 7 -0.637095620738E-02 0.41295E-04 0.33776E-05 23708 0.143E-03 0.255E-03
RMM: 8 -0.631050503947E-02 0.60451E-04 0.57841E-05 24483 0.936E-04 0.115E-03
RMM: 9 -0.628917874471E-02 0.21326E-04 0.81831E-05 25744 0.591E-04 0.638E-04
RMM: 10 -0.627922197132E-02 0.99568E-05 0.11252E-04 27183 0.413E-04 0.242E-04
RMM: 11 -0.628001451939E-02 -0.79255E-06 0.12331E-04 30511 0.305E-04 0.117E-04
RMM: 12 -0.628175833093E-02 -0.17438E-05 0.11070E-04 31635 0.281E-04 0.514E-05
RMM: 13 -0.628029075441E-02 0.14676E-05 0.11841E-04 32605 0.272E-04 0.237E-05
RMM: 14 -0.628005456592E-02 0.23619E-06 0.12105E-04 32734 0.269E-04 0.111E-05
first order change of Fermi-energy -7.025752832611754E-002
force on displaced ion 10 direction 2 : 0.061 -29.904 4.319
Born effective charge ion 10 direction 2 : -0.491 3.007 -0.599
Linear response progress:
Degree of freedom: 30/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.242432466098E-01 -0.24243E-01 -0.57340E-02 37206 0.217E-01
RMM: 2 -0.480851688487E-02 0.19435E-01 -0.65532E-03 21515 0.709E-02 0.188E-01
RMM: 3 -0.639554344907E-02 -0.15870E-02 -0.61174E-04 22993 0.181E-02 0.114E-01
RMM: 4 -0.721558794084E-02 -0.82004E-03 -0.74995E-04 23117 0.208E-02 0.212E-02
RMM: 5 -0.752006178625E-02 -0.30447E-03 -0.11808E-04 23204 0.574E-03 0.110E-02
RMM: 6 -0.754101945488E-02 -0.20958E-04 -0.71590E-05 23573 0.266E-03 0.545E-03
RMM: 7 -0.748367145345E-02 0.57348E-04 -0.71516E-05 23970 0.148E-03 0.254E-03
RMM: 8 -0.744078139852E-02 0.42890E-04 -0.64884E-05 24760 0.852E-04 0.131E-03
RMM: 9 -0.741219271058E-02 0.28589E-04 -0.61315E-05 25620 0.653E-04 0.584E-04
RMM: 10 -0.741300247163E-02 -0.80976E-06 -0.60595E-05 28423 0.383E-04 0.268E-04
first order change of Fermi-energy 3.130078434319117E-002
force on displaced ion 10 direction 3 : 1.967 4.317 -30.635
Born effective charge ion 10 direction 3 : -0.214 -0.193 3.188
Linear response progress:
Degree of freedom: 31/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.195495054753E-01 -0.19550E-01 -0.55223E-02 36974 0.189E-01
RMM: 2 -0.366474001513E-02 0.15885E-01 -0.44478E-03 21713 0.606E-02 0.187E-01
RMM: 3 -0.547136253402E-02 -0.18066E-02 -0.33075E-04 22937 0.163E-02 0.113E-01
RMM: 4 -0.649976642339E-02 -0.10284E-02 -0.30866E-04 23054 0.175E-02 0.193E-02
RMM: 5 -0.675015994807E-02 -0.25039E-03 0.27266E-04 23037 0.476E-03 0.930E-03
RMM: 6 -0.673164993096E-02 0.18510E-04 0.36496E-04 23512 0.201E-03 0.486E-03
RMM: 7 -0.670267317845E-02 0.28977E-04 0.40566E-04 23628 0.125E-03 0.212E-03
RMM: 8 -0.665064696435E-02 0.52026E-04 0.44165E-04 24412 0.858E-04 0.101E-03
RMM: 9 -0.664274644633E-02 0.79005E-05 0.44692E-04 25886 0.499E-04 0.556E-04
RMM: 10 -0.663892145297E-02 0.38250E-05 0.43420E-04 27876 0.335E-04 0.258E-04
RMM: 11 -0.664027956206E-02 -0.13581E-05 0.43376E-04 30246 0.269E-04 0.123E-04
RMM: 12 -0.664193729682E-02 -0.16577E-05 0.42907E-04 32099 0.239E-04 0.612E-05
RMM: 13 -0.664136005441E-02 0.57724E-06 0.41809E-04 32412 0.233E-04 0.255E-05
RMM: 14 -0.664086165612E-02 0.49840E-06 0.41570E-04 32685 0.229E-04 0.120E-05
first order change of Fermi-energy 8.096691037950965E-003
force on displaced ion 11 direction 1 : -30.762 -2.998 4.685
Born effective charge ion 11 direction 1 : 2.445 0.099 0.119
Linear response progress:
Degree of freedom: 32/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162663536316E-01 -0.16266E-01 -0.42340E-02 36702 0.168E-01
RMM: 2 -0.301412813137E-02 0.13252E-01 -0.42719E-03 21664 0.548E-02 0.155E-01
RMM: 3 -0.507206208233E-02 -0.20579E-02 -0.43548E-04 22778 0.156E-02 0.920E-02
RMM: 4 -0.628475515756E-02 -0.12127E-02 -0.44236E-04 22914 0.154E-02 0.214E-02
RMM: 5 -0.651289930522E-02 -0.22814E-03 -0.11664E-05 22974 0.415E-03 0.952E-03
RMM: 6 -0.648083009555E-02 0.32069E-04 0.37519E-05 23292 0.211E-03 0.457E-03
RMM: 7 -0.647340015487E-02 0.74299E-05 0.45264E-05 23320 0.116E-03 0.171E-03
first order change of Fermi-energy -6.566888989361641E-002
force on displaced ion 11 direction 2 : -3.014 -29.860 2.325
Born effective charge ion 11 direction 2 : 0.423 2.082 0.176
Linear response progress:
Degree of freedom: 33/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.212777843006E-01 -0.21278E-01 -0.58006E-02 36946 0.192E-01
RMM: 2 -0.416913123883E-02 0.17109E-01 -0.51085E-03 21421 0.620E-02 0.178E-01
RMM: 3 -0.572356619718E-02 -0.15544E-02 -0.50089E-04 22892 0.165E-02 0.107E-01
RMM: 4 -0.623113510982E-02 -0.50757E-03 -0.78307E-04 23069 0.178E-02 0.208E-02
RMM: 5 -0.641933066651E-02 -0.18820E-03 -0.22208E-04 23093 0.506E-03 0.935E-03
RMM: 6 -0.635571823134E-02 0.63612E-04 -0.18323E-04 23489 0.215E-03 0.502E-03
RMM: 7 -0.632550303046E-02 0.30215E-04 -0.21928E-04 23475 0.145E-03 0.221E-03
RMM: 8 -0.626379380537E-02 0.61709E-04 -0.25160E-04 24511 0.877E-04 0.979E-04
RMM: 9 -0.624332445100E-02 0.20469E-04 -0.24632E-04 25687 0.519E-04 0.500E-04
RMM: 10 -0.624131767855E-02 0.20068E-05 -0.25932E-04 27823 0.339E-04 0.256E-04
RMM: 11 -0.624484701220E-02 -0.35293E-05 -0.27628E-04 29892 0.289E-04 0.992E-05
RMM: 12 -0.624704522188E-02 -0.21982E-05 -0.29101E-04 32430 0.254E-04 0.497E-05
RMM: 13 -0.624625517873E-02 0.79004E-06 -0.27467E-04 32608 0.251E-04 0.197E-05
RMM: 14 -0.624783864134E-02 -0.15835E-05 -0.26576E-04 32649 0.247E-04 0.107E-05
first order change of Fermi-energy 2.211275090167608E-002
force on displaced ion 11 direction 3 : 4.685 2.320 -32.257
Born effective charge ion 11 direction 3 : -0.053 0.520 2.602
Linear response progress:
Degree of freedom: 34/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105591608733E-01 -0.10559E-01 -0.13874E-02 35021 0.158E-01
RMM: 2 -0.131916434819E-02 0.92400E-02 -0.40650E-03 21829 0.496E-02 0.129E-01
RMM: 3 -0.404301560213E-02 -0.27239E-02 -0.36075E-04 22624 0.140E-02 0.793E-02
RMM: 4 -0.632611945925E-02 -0.22831E-02 -0.61820E-04 22792 0.170E-02 0.187E-02
RMM: 5 -0.663868366671E-02 -0.31256E-03 -0.20261E-04 23019 0.491E-03 0.837E-03
RMM: 6 -0.664768712151E-02 -0.90035E-05 -0.20319E-04 23437 0.200E-03 0.442E-03
RMM: 7 -0.660611704364E-02 0.41570E-04 -0.24998E-04 23249 0.139E-03 0.202E-03
RMM: 8 -0.658130351284E-02 0.24814E-04 -0.27039E-04 24597 0.707E-04 0.894E-04
RMM: 9 -0.657109557987E-02 0.10208E-04 -0.28896E-04 25513 0.482E-04 0.560E-04
RMM: 10 -0.657626381420E-02 -0.51682E-05 -0.29532E-04 27129 0.326E-04 0.183E-04
RMM: 11 -0.657718184282E-02 -0.91803E-06 -0.29491E-04 30968 0.230E-04 0.111E-04
RMM: 12 -0.657715209255E-02 0.29750E-07 -0.29868E-04 31287 0.220E-04 0.408E-05
RMM: 13 -0.657686502983E-02 0.28706E-06 -0.29775E-04 32333 0.212E-04 0.200E-05
first order change of Fermi-energy -0.109163916924354
force on displaced ion 12 direction 1 : -24.904 0.966 -1.502
Born effective charge ion 12 direction 1 : 2.589 -0.082 -0.079
Linear response progress:
Degree of freedom: 35/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.251455211989E-01 -0.25146E-01 -0.75161E-02 36703 0.223E-01
RMM: 2 -0.300102390492E-02 0.22144E-01 -0.68844E-03 21266 0.707E-02 0.196E-01
RMM: 3 -0.472744738328E-02 -0.17264E-02 -0.68044E-04 22893 0.185E-02 0.119E-01
RMM: 4 -0.591168121425E-02 -0.11842E-02 -0.84216E-04 23165 0.216E-02 0.206E-02
RMM: 5 -0.618850179201E-02 -0.27682E-03 -0.81019E-05 23192 0.543E-03 0.120E-02
RMM: 6 -0.629703465233E-02 -0.10853E-03 -0.50624E-05 23409 0.309E-03 0.528E-03
RMM: 7 -0.623967440516E-02 0.57360E-04 -0.47734E-05 24114 0.149E-03 0.291E-03
RMM: 8 -0.616829282606E-02 0.71382E-04 -0.53578E-05 24441 0.113E-03 0.127E-03
RMM: 9 -0.614298443353E-02 0.25308E-04 -0.53980E-05 25979 0.622E-04 0.656E-04
RMM: 10 -0.614034277130E-02 0.26417E-05 -0.49848E-05 27998 0.412E-04 0.293E-04
first order change of Fermi-energy -8.065734233865252E-002
force on displaced ion 12 direction 2 : 0.966 -32.258 2.278
Born effective charge ion 12 direction 2 : -0.062 3.448 -0.356
Linear response progress:
Degree of freedom: 36/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.249189833930E-01 -0.24919E-01 -0.75691E-02 37213 0.213E-01
RMM: 2 -0.415211937989E-02 0.20767E-01 -0.57581E-03 21340 0.689E-02 0.200E-01
RMM: 3 -0.599766859558E-02 -0.18455E-02 -0.65319E-04 22839 0.190E-02 0.123E-01
RMM: 4 -0.719819357342E-02 -0.12005E-02 -0.98207E-04 23109 0.214E-02 0.229E-02
RMM: 5 -0.755815587824E-02 -0.35996E-03 -0.27178E-04 23159 0.615E-03 0.107E-02
RMM: 6 -0.761139198755E-02 -0.53236E-04 -0.23961E-04 23674 0.250E-03 0.559E-03
RMM: 7 -0.761608051482E-02 -0.46885E-05 -0.26590E-04 23989 0.141E-03 0.269E-03
RMM: 8 -0.758385464101E-02 0.32226E-04 -0.27784E-04 24662 0.105E-03 0.114E-03
RMM: 9 -0.758158961652E-02 0.22650E-05 -0.27607E-04 26302 0.630E-04 0.667E-04
RMM: 10 -0.758136045909E-02 0.22916E-06 -0.26254E-04 27957 0.450E-04 0.273E-04
RMM: 11 -0.758605479690E-02 -0.46943E-05 -0.25855E-04 31394 0.347E-04 0.135E-04
RMM: 12 -0.758868298900E-02 -0.26282E-05 -0.26480E-04 32448 0.324E-04 0.608E-05
RMM: 13 -0.759052055535E-02 -0.18376E-05 -0.27990E-04 33365 0.313E-04 0.288E-05
RMM: 14 -0.759023843134E-02 0.28212E-06 -0.27440E-04 33636 0.310E-04 0.125E-05
first order change of Fermi-energy 0.129394904303803
force on displaced ion 12 direction 3 : -1.502 2.278 -30.228
Born effective charge ion 12 direction 3 : 0.192 -0.216 3.202
Linear response progress:
Degree of freedom: 37/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.240955577611E-01 -0.24096E-01 -0.44674E-02 36984 0.228E-01
RMM: 2 -0.333214223228E-02 0.20763E-01 -0.76151E-03 22006 0.732E-02 0.207E-01
RMM: 3 -0.582653441005E-02 -0.24944E-02 -0.74218E-04 22918 0.198E-02 0.124E-01
RMM: 4 -0.788329068638E-02 -0.20568E-02 0.10649E-04 23137 0.231E-02 0.211E-02
RMM: 5 -0.836527352709E-02 -0.48198E-03 0.17346E-03 23212 0.586E-03 0.119E-02
RMM: 6 -0.851322068522E-02 -0.14795E-03 0.26509E-03 23318 0.325E-03 0.547E-03
RMM: 7 -0.845653048073E-02 0.56690E-04 0.35826E-03 23990 0.145E-03 0.327E-03
RMM: 8 -0.829331507434E-02 0.16322E-03 0.45746E-03 24055 0.140E-03 0.112E-03
RMM: 9 -0.824439475715E-02 0.48920E-04 0.50100E-03 26072 0.664E-04 0.591E-04
RMM: 10 -0.824806134779E-02 -0.36666E-05 0.48977E-03 28090 0.434E-04 0.232E-04
RMM: 11 -0.825543392416E-02 -0.73726E-05 0.47747E-03 30871 0.346E-04 0.112E-04
RMM: 12 -0.824905561974E-02 0.63783E-05 0.48366E-03 32084 0.325E-04 0.511E-05
RMM: 13 -0.824639120271E-02 0.26644E-05 0.48686E-03 32725 0.318E-04 0.241E-05
first order change of Fermi-energy 1.238075153221496E-002
force on displaced ion 13 direction 1 : -34.555 -0.516 1.855
Born effective charge ion 13 direction 1 : 3.294 0.001 -0.069
Linear response progress:
Degree of freedom: 38/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.238216763696E-01 -0.23822E-01 -0.43421E-02 36850 0.218E-01
RMM: 2 -0.338731093004E-02 0.20434E-01 -0.76816E-03 21812 0.702E-02 0.192E-01
RMM: 3 -0.554615901158E-02 -0.21588E-02 -0.82875E-04 23007 0.185E-02 0.118E-01
RMM: 4 -0.727967166915E-02 -0.17335E-02 -0.10166E-03 23187 0.228E-02 0.213E-02
RMM: 5 -0.761001333525E-02 -0.33034E-03 -0.29199E-04 23282 0.545E-03 0.132E-02
RMM: 6 -0.782878371887E-02 -0.21877E-03 -0.31255E-04 23353 0.409E-03 0.514E-03
RMM: 7 -0.776159766858E-02 0.67186E-04 -0.34000E-04 24671 0.141E-03 0.307E-03
RMM: 8 -0.766328397974E-02 0.98314E-04 -0.37158E-04 24587 0.131E-03 0.125E-03
RMM: 9 -0.763180305513E-02 0.31481E-04 -0.36634E-04 26764 0.653E-04 0.720E-04
RMM: 10 -0.762157218351E-02 0.10231E-04 -0.36621E-04 27820 0.532E-04 0.210E-04
RMM: 11 -0.762366829983E-02 -0.20961E-05 -0.37483E-04 31274 0.408E-04 0.110E-04
RMM: 12 -0.762484532033E-02 -0.11770E-05 -0.36586E-04 32873 0.386E-04 0.494E-05
RMM: 13 -0.762590400818E-02 -0.10587E-05 -0.37694E-04 33527 0.379E-04 0.225E-05
first order change of Fermi-energy -6.800299164466117E-002
force on displaced ion 13 direction 2 : -0.516 -31.580 -1.343
Born effective charge ion 13 direction 2 : -0.007 3.855 0.210
Linear response progress:
Degree of freedom: 39/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.319873977537E-01 -0.31987E-01 -0.67057E-02 37210 0.246E-01
RMM: 2 -0.588653005184E-02 0.26101E-01 -0.86846E-03 22059 0.790E-02 0.225E-01
RMM: 3 -0.755353646240E-02 -0.16670E-02 -0.91206E-04 23068 0.206E-02 0.135E-01
RMM: 4 -0.866467500358E-02 -0.11111E-02 -0.19036E-03 23178 0.242E-02 0.224E-02
RMM: 5 -0.909683983589E-02 -0.43216E-03 -0.14983E-03 23293 0.626E-03 0.134E-02
RMM: 6 -0.932069805480E-02 -0.22386E-03 -0.18422E-03 23448 0.363E-03 0.579E-03
RMM: 7 -0.933156976506E-02 -0.10872E-04 -0.20948E-03 24245 0.156E-03 0.332E-03
RMM: 8 -0.926680189510E-02 0.64768E-04 -0.23596E-03 24361 0.139E-03 0.113E-03
RMM: 9 -0.928131675855E-02 -0.14515E-04 -0.26393E-03 26752 0.651E-04 0.663E-04
RMM: 10 -0.929331626875E-02 -0.12000E-04 -0.28118E-03 28081 0.514E-04 0.218E-04
RMM: 11 -0.930452142238E-02 -0.11205E-04 -0.29022E-03 31191 0.410E-04 0.112E-04
RMM: 12 -0.929952925907E-02 0.49922E-05 -0.28326E-03 32505 0.390E-04 0.524E-05
RMM: 13 -0.929334822996E-02 0.61810E-05 -0.27670E-03 33276 0.383E-04 0.234E-05
first order change of Fermi-energy -3.296256607461245E-002
force on displaced ion 13 direction 3 : 1.855 -1.343 -36.272
Born effective charge ion 13 direction 3 : -0.167 0.347 4.024
Linear response progress:
Degree of freedom: 40/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.201240705276E-01 -0.20124E-01 -0.56600E-02 36810 0.183E-01
RMM: 2 -0.359776066840E-02 0.16526E-01 -0.53426E-03 21903 0.593E-02 0.174E-01
RMM: 3 -0.529882984893E-02 -0.17011E-02 -0.49835E-04 22843 0.156E-02 0.106E-01
RMM: 4 -0.604051143379E-02 -0.74168E-03 -0.70053E-04 23043 0.178E-02 0.206E-02
RMM: 5 -0.628808748668E-02 -0.24758E-03 -0.21194E-04 22953 0.567E-03 0.988E-03
RMM: 6 -0.622254687428E-02 0.65541E-04 -0.15959E-04 23466 0.211E-03 0.502E-03
RMM: 7 -0.615488834229E-02 0.67659E-04 -0.18246E-04 23367 0.140E-03 0.219E-03
RMM: 8 -0.610315559148E-02 0.51733E-04 -0.18877E-04 24501 0.714E-04 0.115E-03
RMM: 9 -0.607518214284E-02 0.27973E-04 -0.20148E-04 25235 0.530E-04 0.541E-04
RMM: 10 -0.607313378376E-02 0.20484E-05 -0.21013E-04 27144 0.321E-04 0.225E-04
RMM: 11 -0.607532807874E-02 -0.21943E-05 -0.21385E-04 30021 0.235E-04 0.995E-05
RMM: 12 -0.607679662143E-02 -0.14685E-05 -0.21846E-04 31368 0.215E-04 0.451E-05
RMM: 13 -0.607664111640E-02 0.15551E-06 -0.21816E-04 31724 0.209E-04 0.197E-05
RMM: 14 -0.607683166904E-02 -0.19055E-06 -0.22077E-04 31725 0.207E-04 0.108E-05
first order change of Fermi-energy -8.437744697356586E-002
force on displaced ion 14 direction 1 : -32.058 -0.251 -2.663
Born effective charge ion 14 direction 1 : 2.605 0.306 0.479
Linear response progress:
Degree of freedom: 41/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122529697038E-01 -0.12253E-01 -0.29819E-02 35346 0.152E-01
RMM: 2 -0.142925410221E-02 0.10824E-01 -0.41459E-03 21956 0.499E-02 0.138E-01
RMM: 3 -0.378798118262E-02 -0.23587E-02 -0.36885E-04 22753 0.135E-02 0.838E-02
RMM: 4 -0.538447918909E-02 -0.15965E-02 -0.44899E-04 22806 0.152E-02 0.202E-02
RMM: 5 -0.565871095506E-02 -0.27423E-03 -0.50980E-05 22865 0.468E-03 0.919E-03
RMM: 6 -0.562138044047E-02 0.37331E-04 0.67380E-06 23233 0.209E-03 0.438E-03
RMM: 7 -0.558584986925E-02 0.35531E-04 0.16084E-05 23005 0.112E-03 0.167E-03
RMM: 8 -0.554996920993E-02 0.35881E-04 0.19542E-05 24227 0.574E-04 0.955E-04
RMM: 9 -0.553290376850E-02 0.17065E-04 0.20533E-05 24849 0.431E-04 0.411E-04
RMM: 10 -0.553163788653E-02 0.12659E-05 0.21131E-05 27392 0.225E-04 0.179E-04
first order change of Fermi-energy -5.751969055955430E-002
force on displaced ion 14 direction 2 : -0.253 -28.298 2.148
Born effective charge ion 14 direction 2 : -0.308 1.993 0.376
Linear response progress:
Degree of freedom: 42/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.226118627771E-01 -0.22612E-01 -0.62523E-02 36932 0.189E-01
RMM: 2 -0.469865726455E-02 0.17913E-01 -0.56842E-03 21828 0.616E-02 0.183E-01
RMM: 3 -0.616418541776E-02 -0.14655E-02 -0.52714E-04 22867 0.164E-02 0.111E-01
RMM: 4 -0.655943540524E-02 -0.39525E-03 -0.71982E-04 23103 0.182E-02 0.214E-02
RMM: 5 -0.680069253099E-02 -0.24126E-03 -0.18282E-04 23080 0.558E-03 0.101E-02
RMM: 6 -0.672824645091E-02 0.72446E-04 -0.13344E-04 23417 0.222E-03 0.518E-03
RMM: 7 -0.668195756674E-02 0.46289E-04 -0.14545E-04 23421 0.139E-03 0.225E-03
RMM: 8 -0.661996395090E-02 0.61994E-04 -0.14626E-04 24164 0.842E-04 0.108E-03
RMM: 9 -0.659991034689E-02 0.20054E-04 -0.14299E-04 25216 0.503E-04 0.532E-04
RMM: 10 -0.659591862694E-02 0.39917E-05 -0.14052E-04 26916 0.310E-04 0.268E-04
RMM: 11 -0.659915932824E-02 -0.32407E-05 -0.13883E-04 29063 0.247E-04 0.112E-04
RMM: 12 -0.660118014719E-02 -0.20208E-05 -0.13984E-04 31431 0.212E-04 0.590E-05
RMM: 13 -0.660056514019E-02 0.61501E-06 -0.13555E-04 31998 0.205E-04 0.214E-05
RMM: 14 -0.660150110997E-02 -0.93597E-06 -0.14473E-04 32216 0.201E-04 0.115E-05
first order change of Fermi-energy -3.281976222696548E-002
force on displaced ion 14 direction 3 : -2.664 2.149 -32.539
Born effective charge ion 14 direction 3 : 0.303 0.430 2.713
Linear response progress:
Degree of freedom: 43/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.243416417171E-01 -0.24342E-01 -0.33379E-02 37068 0.241E-01
RMM: 2 -0.390737589493E-02 0.20434E-01 -0.74786E-03 21988 0.772E-02 0.213E-01
RMM: 3 -0.630905113785E-02 -0.24017E-02 -0.70129E-04 22875 0.206E-02 0.126E-01
RMM: 4 -0.817587722480E-02 -0.18668E-02 -0.90493E-04 23088 0.231E-02 0.212E-02
RMM: 5 -0.872558648555E-02 -0.54971E-03 -0.43518E-05 23177 0.627E-03 0.109E-02
RMM: 6 -0.884382801855E-02 -0.11824E-03 0.20048E-05 23320 0.306E-03 0.559E-03
RMM: 7 -0.888191732559E-02 -0.38089E-04 0.20115E-05 23844 0.147E-03 0.317E-03
RMM: 8 -0.879444043118E-02 0.87477E-04 0.22696E-05 24137 0.142E-03 0.132E-03
RMM: 9 -0.879319669975E-02 0.12437E-05 0.26734E-05 25499 0.666E-04 0.850E-04
first order change of Fermi-energy 1.725419509234771E-002
force on displaced ion 15 direction 1 : -36.209 -1.500 2.124
Born effective charge ion 15 direction 1 : 3.415 0.462 -0.634
Linear response progress:
Degree of freedom: 44/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.284108561573E-01 -0.28411E-01 -0.58749E-02 37010 0.241E-01
RMM: 2 -0.505856410539E-02 0.23352E-01 -0.80178E-03 21921 0.772E-02 0.208E-01
RMM: 3 -0.716737537097E-02 -0.21088E-02 -0.72262E-04 22979 0.201E-02 0.125E-01
RMM: 4 -0.876004691341E-02 -0.15927E-02 -0.92004E-04 23168 0.233E-02 0.217E-02
RMM: 5 -0.917302946644E-02 -0.41298E-03 -0.55473E-05 23214 0.592E-03 0.126E-02
RMM: 6 -0.935115822762E-02 -0.17813E-03 -0.10406E-05 23362 0.348E-03 0.546E-03
RMM: 7 -0.933659685117E-02 0.14561E-04 0.12996E-05 24177 0.144E-03 0.327E-03
RMM: 8 -0.925219407923E-02 0.84403E-04 0.36364E-05 24259 0.130E-03 0.117E-03
RMM: 9 -0.923555841098E-02 0.16636E-04 0.41846E-05 26455 0.590E-04 0.716E-04
RMM: 10 -0.923110215239E-02 0.44563E-05 0.40340E-05 27411 0.465E-04 0.230E-04
first order change of Fermi-energy -7.642998318620475E-002
force on displaced ion 15 direction 2 : -1.499 -35.714 0.952
Born effective charge ion 15 direction 2 : 0.177 3.950 0.302
Linear response progress:
Degree of freedom: 45/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.342012792810E-01 -0.34201E-01 -0.76269E-02 37302 0.261E-01
RMM: 2 -0.657091773828E-02 0.27630E-01 -0.91011E-03 22077 0.842E-02 0.236E-01
RMM: 3 -0.842455417836E-02 -0.18536E-02 -0.79092E-04 22990 0.221E-02 0.139E-01
RMM: 4 -0.963061020775E-02 -0.12061E-02 -0.95209E-04 23139 0.244E-02 0.222E-02
RMM: 5 -0.101496110543E-01 -0.51900E-03 -0.45716E-05 23213 0.699E-03 0.125E-02
RMM: 6 -0.102220004784E-01 -0.72389E-04 0.51686E-05 23529 0.308E-03 0.632E-03
RMM: 7 -0.102795632308E-01 -0.57563E-04 0.89798E-05 23664 0.203E-03 0.338E-03
RMM: 8 -0.102008366296E-01 0.78727E-04 0.12164E-04 24251 0.148E-03 0.173E-03
RMM: 9 -0.102012889878E-01 -0.45236E-06 0.12539E-04 25479 0.754E-04 0.808E-04
RMM: 10 -0.101936087142E-01 0.76803E-05 0.14552E-04 27004 0.516E-04 0.367E-04
RMM: 11 -0.101928919596E-01 0.71675E-06 0.16917E-04 30031 0.389E-04 0.131E-04
RMM: 12 -0.101913656966E-01 0.15263E-05 0.19917E-04 32555 0.341E-04 0.670E-05
RMM: 13 -0.101939588126E-01 -0.25931E-05 0.18325E-04 33345 0.331E-04 0.333E-05
RMM: 14 -0.101957644028E-01 -0.18056E-05 0.12348E-04 33533 0.328E-04 0.126E-05
first order change of Fermi-energy -0.156755159745536
force on displaced ion 15 direction 3 : 2.123 0.950 -39.414
Born effective charge ion 15 direction 3 : -0.238 0.123 3.814
Linear response progress:
Degree of freedom: 46/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.267778450923E-01 -0.26778E-01 -0.69495E-02 36889 0.232E-01
RMM: 2 -0.367717054239E-02 0.23101E-01 -0.75650E-03 21541 0.741E-02 0.213E-01
RMM: 3 -0.556690400031E-02 -0.18897E-02 -0.69003E-04 22759 0.195E-02 0.128E-01
RMM: 4 -0.668583913416E-02 -0.11189E-02 -0.84165E-04 23095 0.225E-02 0.208E-02
RMM: 5 -0.708865565760E-02 -0.40282E-03 -0.97582E-05 23140 0.604E-03 0.118E-02
RMM: 6 -0.717953968298E-02 -0.90884E-04 -0.43511E-05 23478 0.274E-03 0.582E-03
RMM: 7 -0.714214052423E-02 0.37399E-04 -0.40129E-05 23777 0.164E-03 0.305E-03
RMM: 8 -0.705072168508E-02 0.91419E-04 -0.40944E-05 24289 0.120E-03 0.110E-03
RMM: 9 -0.704048699946E-02 0.10235E-04 -0.39434E-05 26401 0.526E-04 0.630E-04
RMM: 10 -0.703452372910E-02 0.59633E-05 -0.36299E-05 27637 0.390E-04 0.214E-04
first order change of Fermi-energy -7.270195213524011E-002
force on displaced ion 16 direction 1 : -34.863 -0.247 0.918
Born effective charge ion 16 direction 1 : 3.313 -0.084 -0.169
Linear response progress:
Degree of freedom: 47/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.215975877318E-01 -0.21598E-01 -0.63553E-02 37218 0.208E-01
RMM: 2 -0.281167417612E-02 0.18786E-01 -0.54889E-03 22084 0.649E-02 0.198E-01
RMM: 3 -0.575228217471E-02 -0.29406E-02 -0.59922E-04 22741 0.186E-02 0.121E-01
RMM: 4 -0.781113948612E-02 -0.20589E-02 -0.71321E-04 22834 0.205E-02 0.228E-02
RMM: 5 -0.809060121618E-02 -0.27946E-03 -0.69952E-05 22977 0.589E-03 0.102E-02
RMM: 6 -0.809689736876E-02 -0.62962E-05 -0.14271E-05 23329 0.224E-03 0.513E-03
first order change of Fermi-energy -8.767585266746258E-002
force on displaced ion 16 direction 2 : -0.258 -36.744 -1.103
Born effective charge ion 16 direction 2 : -0.178 2.436 0.900
Linear response progress:
Degree of freedom: 48/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.250813140828E-01 -0.25081E-01 -0.70763E-02 37095 0.220E-01
RMM: 2 -0.344421022275E-02 0.21637E-01 -0.67507E-03 21683 0.685E-02 0.200E-01
RMM: 3 -0.553717310787E-02 -0.20930E-02 -0.70982E-04 22590 0.178E-02 0.121E-01
RMM: 4 -0.687370657506E-02 -0.13365E-02 -0.84805E-04 23056 0.210E-02 0.217E-02
RMM: 5 -0.707595923034E-02 -0.20225E-03 -0.19372E-04 23124 0.486E-03 0.133E-02
RMM: 6 -0.719729815735E-02 -0.12134E-03 -0.22221E-04 23127 0.362E-03 0.502E-03
RMM: 7 -0.714105163983E-02 0.56247E-04 -0.23567E-04 24054 0.128E-03 0.295E-03
RMM: 8 -0.705038199026E-02 0.90670E-04 -0.26192E-04 24008 0.118E-03 0.126E-03
RMM: 9 -0.703299700129E-02 0.17385E-04 -0.26338E-04 25816 0.543E-04 0.730E-04
RMM: 10 -0.702994971496E-02 0.30473E-05 -0.27827E-04 26894 0.413E-04 0.256E-04
RMM: 11 -0.703223558529E-02 -0.22859E-05 -0.28738E-04 30215 0.291E-04 0.132E-04
RMM: 12 -0.703428152284E-02 -0.20459E-05 -0.29412E-04 31738 0.264E-04 0.631E-05
RMM: 13 -0.703563750991E-02 -0.13560E-05 -0.30098E-04 32485 0.255E-04 0.303E-05
RMM: 14 -0.703603370231E-02 -0.39619E-06 -0.30734E-04 32721 0.251E-04 0.137E-05
first order change of Fermi-energy -0.156750702671499
force on displaced ion 16 direction 3 : 0.918 -1.191 -32.047
Born effective charge ion 16 direction 3 : 0.038 0.909 3.167
Linear response progress:
Degree of freedom: 49/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.305729296940E-01 -0.30573E-01 -0.10202E-01 36837 0.233E-01
RMM: 2 -0.383107633739E-02 0.26742E-01 -0.80115E-03 21564 0.740E-02 0.221E-01
RMM: 3 -0.539285273146E-02 -0.15618E-02 -0.82441E-04 22817 0.197E-02 0.133E-01
RMM: 4 -0.630206608195E-02 -0.90921E-03 -0.83336E-04 23121 0.219E-02 0.215E-02
RMM: 5 -0.656084752976E-02 -0.25878E-03 -0.12287E-04 23210 0.513E-03 0.135E-02
RMM: 6 -0.672997527433E-02 -0.16913E-03 -0.67194E-05 23313 0.330E-03 0.585E-03
RMM: 7 -0.671317630804E-02 0.16799E-04 -0.24989E-05 23975 0.165E-03 0.330E-03
RMM: 8 -0.658609871175E-02 0.12708E-03 0.10472E-05 24315 0.138E-03 0.118E-03
RMM: 9 -0.657299566808E-02 0.13103E-04 0.38961E-05 26118 0.614E-04 0.679E-04
RMM: 10 -0.656354482759E-02 0.94508E-05 0.34802E-05 27784 0.444E-04 0.266E-04
first order change of Fermi-energy 1.861194557885026E-002
force on displaced ion 17 direction 1 : -31.899 2.269 -3.392
Born effective charge ion 17 direction 1 : 3.604 0.025 -0.219
Linear response progress:
Degree of freedom: 50/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136285627335E-01 -0.13629E-01 -0.37131E-02 36057 0.179E-01
RMM: 2 -0.296560057736E-03 0.13332E-01 -0.40970E-03 22204 0.537E-02 0.170E-01
RMM: 3 -0.362958270891E-02 -0.33330E-02 -0.52762E-04 22864 0.163E-02 0.104E-01
RMM: 4 -0.629027379627E-02 -0.26607E-02 -0.62786E-04 22909 0.178E-02 0.237E-02
RMM: 5 -0.666012314205E-02 -0.36985E-03 -0.71266E-05 22999 0.492E-03 0.986E-03
RMM: 6 -0.674093727252E-02 -0.80814E-04 -0.22510E-05 23220 0.215E-03 0.450E-03
RMM: 7 -0.670902792234E-02 0.31909E-04 -0.30499E-05 23434 0.117E-03 0.221E-03
RMM: 8 -0.666904008986E-02 0.39988E-04 -0.47715E-05 24361 0.755E-04 0.929E-04
RMM: 9 -0.665957686228E-02 0.94632E-05 -0.31675E-05 25651 0.430E-04 0.417E-04
first order change of Fermi-energy 7.060510148385601E-002
force on displaced ion 17 direction 2 : 2.266 -33.518 2.399
Born effective charge ion 17 direction 2 : -0.234 2.232 0.708
Linear response progress:
Degree of freedom: 51/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.252611582060E-01 -0.25261E-01 -0.77212E-02 37150 0.220E-01
RMM: 2 -0.328232226102E-02 0.21979E-01 -0.76942E-03 21721 0.685E-02 0.198E-01
RMM: 3 -0.535555739481E-02 -0.20732E-02 -0.70703E-04 22856 0.182E-02 0.120E-01
RMM: 4 -0.691516721803E-02 -0.15596E-02 -0.69696E-04 23138 0.212E-02 0.214E-02
RMM: 5 -0.721971850304E-02 -0.30455E-03 -0.69441E-06 23096 0.507E-03 0.128E-02
RMM: 6 -0.738182394547E-02 -0.16211E-03 0.55564E-05 23194 0.336E-03 0.518E-03
RMM: 7 -0.735478945426E-02 0.27034E-04 0.87873E-05 24098 0.132E-03 0.303E-03
RMM: 8 -0.729502738857E-02 0.59762E-04 0.10525E-04 24224 0.114E-03 0.118E-03
RMM: 9 -0.728517484553E-02 0.98525E-05 0.12124E-04 26347 0.531E-04 0.692E-04
RMM: 10 -0.728651737608E-02 -0.13425E-05 0.13181E-04 27704 0.402E-04 0.231E-04
RMM: 11 -0.728893801930E-02 -0.24206E-05 0.14097E-04 30915 0.294E-04 0.120E-04
RMM: 12 -0.728978582867E-02 -0.84781E-06 0.14734E-04 32339 0.272E-04 0.566E-05
RMM: 13 -0.728933938884E-02 0.44644E-06 0.15316E-04 33065 0.263E-04 0.244E-05
RMM: 14 -0.728887714666E-02 0.46224E-06 0.15745E-04 33299 0.260E-04 0.126E-05
first order change of Fermi-energy 0.214781916838253
force on displaced ion 17 direction 3 : -3.391 2.389 -30.840
Born effective charge ion 17 direction 3 : -0.161 0.940 3.388
Linear response progress:
Degree of freedom: 52/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.288153382200E-01 -0.28815E-01 -0.63701E-02 36877 0.237E-01
RMM: 2 -0.516332349151E-02 0.23652E-01 -0.75099E-03 21839 0.749E-02 0.205E-01
RMM: 3 -0.715016618348E-02 -0.19868E-02 -0.62980E-04 22928 0.193E-02 0.124E-01
RMM: 4 -0.856507538865E-02 -0.14149E-02 -0.82879E-04 23169 0.225E-02 0.209E-02
RMM: 5 -0.902920233994E-02 -0.46413E-03 0.43185E-05 23197 0.630E-03 0.113E-02
RMM: 6 -0.910941969006E-02 -0.80217E-04 0.15495E-04 23491 0.299E-03 0.573E-03
RMM: 7 -0.907503271063E-02 0.34387E-04 0.22267E-04 23965 0.150E-03 0.324E-03
RMM: 8 -0.897961111923E-02 0.95422E-04 0.30499E-04 24312 0.128E-03 0.118E-03
RMM: 9 -0.896265391881E-02 0.16957E-04 0.34317E-04 26342 0.606E-04 0.638E-04
RMM: 10 -0.895446216644E-02 0.81918E-05 0.37311E-04 27927 0.433E-04 0.215E-04
RMM: 11 -0.895551187735E-02 -0.10497E-05 0.38848E-04 31301 0.332E-04 0.110E-04
RMM: 12 -0.895619684299E-02 -0.68497E-06 0.40367E-04 32720 0.310E-04 0.499E-05
RMM: 13 -0.895660416016E-02 -0.40732E-06 0.39835E-04 33288 0.303E-04 0.233E-05
first order change of Fermi-energy -5.300579346247947E-002
force on displaced ion 18 direction 1 : -32.030 1.144 -1.649
Born effective charge ion 18 direction 1 : 3.813 -0.168 0.273
Linear response progress:
Degree of freedom: 53/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.258697900020E-01 -0.25870E-01 -0.37350E-02 37089 0.240E-01
RMM: 2 -0.468777976536E-02 0.21182E-01 -0.76178E-03 22068 0.767E-02 0.227E-01
RMM: 3 -0.709201994876E-02 -0.24042E-02 -0.71770E-04 22809 0.213E-02 0.133E-01
RMM: 4 -0.892094621637E-02 -0.18289E-02 -0.87090E-04 23023 0.232E-02 0.215E-02
RMM: 5 -0.952295517837E-02 -0.60201E-03 0.71430E-06 23182 0.635E-03 0.117E-02
RMM: 6 -0.961838439579E-02 -0.95429E-04 0.11875E-04 23239 0.327E-03 0.627E-03
RMM: 7 -0.970995142730E-02 -0.91567E-04 0.18593E-04 23497 0.180E-03 0.319E-03
RMM: 8 -0.963455250863E-02 0.75399E-04 0.24216E-04 24135 0.148E-03 0.199E-03
RMM: 9 -0.963112923073E-02 0.34233E-05 0.26481E-04 25083 0.763E-04 0.811E-04
RMM: 10 -0.961409859760E-02 0.17031E-04 0.28838E-04 26434 0.461E-04 0.352E-04
RMM: 11 -0.961264774322E-02 0.14509E-05 0.30116E-04 29595 0.326E-04 0.139E-04
RMM: 12 -0.961347443415E-02 -0.82669E-06 0.29598E-04 31688 0.282E-04 0.730E-05
RMM: 13 -0.961356091492E-02 -0.86481E-07 0.29933E-04 32935 0.269E-04 0.330E-05
RMM: 14 -0.961413876463E-02 -0.57785E-06 0.28306E-04 33239 0.266E-04 0.147E-05
first order change of Fermi-energy 3.284667515408568E-002
force on displaced ion 18 direction 2 : 1.144 -38.345 -0.865
Born effective charge ion 18 direction 2 : -0.164 3.152 0.417
Linear response progress:
Degree of freedom: 54/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.261367267484E-01 -0.26137E-01 -0.46689E-02 37288 0.237E-01
RMM: 2 -0.461865757264E-02 0.21518E-01 -0.75171E-03 22062 0.750E-02 0.206E-01
RMM: 3 -0.682443462295E-02 -0.22058E-02 -0.67069E-04 22864 0.194E-02 0.124E-01
RMM: 4 -0.873801737606E-02 -0.19136E-02 -0.79741E-04 23131 0.226E-02 0.212E-02
RMM: 5 -0.928817841776E-02 -0.55016E-03 0.35333E-05 23251 0.630E-03 0.111E-02
RMM: 6 -0.944576904893E-02 -0.15759E-03 0.13593E-04 23592 0.311E-03 0.563E-03
RMM: 7 -0.947245483950E-02 -0.26686E-04 0.15304E-04 24302 0.155E-03 0.326E-03
RMM: 8 -0.943884943932E-02 0.33605E-04 0.22064E-04 24717 0.136E-03 0.121E-03
RMM: 9 -0.943569178090E-02 0.31577E-05 0.26278E-04 26851 0.662E-04 0.748E-04
RMM: 10 -0.943833223871E-02 -0.26405E-05 0.28498E-04 27984 0.525E-04 0.250E-04
RMM: 11 -0.943880364014E-02 -0.47140E-06 0.30869E-04 31090 0.412E-04 0.136E-04
RMM: 12 -0.944199548035E-02 -0.31918E-05 0.30860E-04 32353 0.387E-04 0.621E-05
RMM: 13 -0.944023655166E-02 0.17589E-05 0.33487E-04 33429 0.377E-04 0.278E-05
first order change of Fermi-energy 4.711106984982005E-002
force on displaced ion 18 direction 3 : -1.649 -0.865 -35.821
Born effective charge ion 18 direction 3 : -0.114 0.510 4.068
Linear response progress:
Degree of freedom: 55/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.212185943260E-01 -0.21219E-01 -0.62393E-02 37116 0.212E-01
RMM: 2 -0.187937191358E-02 0.19339E-01 -0.58176E-03 21399 0.666E-02 0.188E-01
RMM: 3 -0.405580598390E-02 -0.21764E-02 -0.58296E-04 22780 0.176E-02 0.114E-01
RMM: 4 -0.586109482317E-02 -0.18053E-02 -0.81165E-04 23100 0.207E-02 0.204E-02
RMM: 5 -0.622605285477E-02 -0.36496E-03 -0.16401E-04 23068 0.493E-03 0.123E-02
RMM: 6 -0.641440673983E-02 -0.18835E-03 -0.17441E-04 23212 0.309E-03 0.544E-03
RMM: 7 -0.640097942097E-02 0.13427E-04 -0.19882E-04 23675 0.149E-03 0.300E-03
RMM: 8 -0.634837729568E-02 0.52602E-04 -0.22394E-04 24227 0.101E-03 0.128E-03
RMM: 9 -0.631596156478E-02 0.32416E-04 -0.23491E-04 25444 0.564E-04 0.718E-04
RMM: 10 -0.631146457130E-02 0.44970E-05 -0.24422E-04 26899 0.372E-04 0.298E-04
RMM: 11 -0.630994857694E-02 0.15160E-05 -0.25145E-04 29093 0.284E-04 0.126E-04
RMM: 12 -0.631128667091E-02 -0.13381E-05 -0.25420E-04 31667 0.237E-04 0.626E-05
RMM: 13 -0.631220820260E-02 -0.92153E-06 -0.25794E-04 32347 0.227E-04 0.250E-05
RMM: 14 -0.631265691415E-02 -0.44871E-06 -0.26335E-04 32693 0.223E-04 0.134E-05
first order change of Fermi-energy 6.932538031545477E-003
force on displaced ion 19 direction 1 : -29.240 3.157 -2.033
Born effective charge ion 19 direction 1 : 3.066 -0.546 -0.654
Linear response progress:
Degree of freedom: 56/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151987838881E-01 -0.15199E-01 -0.33411E-02 37100 0.189E-01
RMM: 2 -0.190419487693E-02 0.13295E-01 -0.45593E-03 21966 0.600E-02 0.160E-01
RMM: 3 -0.468214728717E-02 -0.27780E-02 -0.44770E-04 22883 0.163E-02 0.998E-02
RMM: 4 -0.729347322000E-02 -0.26113E-02 -0.47593E-04 23106 0.196E-02 0.212E-02
RMM: 5 -0.771240970975E-02 -0.41894E-03 0.35666E-04 23085 0.541E-03 0.972E-03
RMM: 6 -0.782698030297E-02 -0.11457E-03 0.53393E-04 23456 0.242E-03 0.518E-03
RMM: 7 -0.780608362028E-02 0.20897E-04 0.71749E-04 23657 0.147E-03 0.245E-03
RMM: 8 -0.779099287563E-02 0.15091E-04 0.83821E-04 24880 0.791E-04 0.127E-03
RMM: 9 -0.777003406587E-02 0.20959E-04 0.92920E-04 25442 0.642E-04 0.631E-04
RMM: 10 -0.777151713970E-02 -0.14831E-05 0.95187E-04 27459 0.416E-04 0.197E-04
RMM: 11 -0.777232024154E-02 -0.80310E-06 0.94683E-04 31041 0.313E-04 0.119E-04
RMM: 12 -0.777476242697E-02 -0.24422E-05 0.92710E-04 32194 0.294E-04 0.467E-05
RMM: 13 -0.777594815816E-02 -0.11857E-05 0.92081E-04 32765 0.287E-04 0.230E-05
first order change of Fermi-energy 0.120496757159083
force on displaced ion 19 direction 2 : 3.157 -26.467 1.528
Born effective charge ion 19 direction 2 : -0.512 3.270 0.010
Linear response progress:
Degree of freedom: 57/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.285177046332E-01 -0.28518E-01 -0.69547E-02 37137 0.233E-01
RMM: 2 -0.534999096550E-02 0.23168E-01 -0.73667E-03 21743 0.733E-02 0.212E-01
RMM: 3 -0.701687855820E-02 -0.16669E-02 -0.65039E-04 22965 0.190E-02 0.129E-01
RMM: 4 -0.811654714041E-02 -0.10997E-02 -0.56550E-04 23195 0.223E-02 0.216E-02
RMM: 5 -0.844550395193E-02 -0.32896E-03 0.28343E-04 23160 0.546E-03 0.132E-02
RMM: 6 -0.859378293274E-02 -0.14828E-03 0.47258E-04 23244 0.333E-03 0.583E-03
RMM: 7 -0.856938282769E-02 0.24400E-04 0.60763E-04 23852 0.157E-03 0.324E-03
RMM: 8 -0.849556878910E-02 0.73814E-04 0.74291E-04 24205 0.118E-03 0.124E-03
RMM: 9 -0.846808626276E-02 0.27483E-04 0.80240E-04 26001 0.595E-04 0.722E-04
RMM: 10 -0.846358667043E-02 0.44996E-05 0.84268E-04 27713 0.413E-04 0.298E-04
RMM: 11 -0.846068402257E-02 0.29026E-05 0.89239E-04 29802 0.340E-04 0.124E-04
RMM: 12 -0.845861791744E-02 0.20661E-05 0.92651E-04 32037 0.298E-04 0.657E-05
RMM: 13 -0.845803526664E-02 0.58265E-06 0.94208E-04 32724 0.291E-04 0.265E-05
RMM: 14 -0.845634512200E-02 0.16901E-05 0.95849E-04 33035 0.287E-04 0.142E-05
first order change of Fermi-energy 8.060864353200414E-002
force on displaced ion 19 direction 3 : -2.033 1.529 -30.737
Born effective charge ion 19 direction 3 : -0.288 0.125 3.686
Linear response progress:
Degree of freedom: 58/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.355877922332E-01 -0.35588E-01 -0.11689E-01 36952 0.230E-01
RMM: 2 -0.577304616161E-02 0.29815E-01 -0.93931E-03 21676 0.729E-02 0.250E-01
RMM: 3 -0.756940883005E-02 -0.17964E-02 -0.74739E-04 22492 0.194E-02 0.149E-01
RMM: 4 -0.826545132339E-02 -0.69604E-03 -0.81010E-04 23035 0.216E-02 0.210E-02
RMM: 5 -0.862072360899E-02 -0.35527E-03 -0.64759E-05 23028 0.568E-03 0.127E-02
RMM: 6 -0.862167969128E-02 -0.95608E-06 0.16567E-06 23221 0.309E-03 0.685E-03
first order change of Fermi-energy -0.108118277952540
force on displaced ion 20 direction 1 : -43.081 -0.409 0.069
Born effective charge ion 20 direction 1 : 2.765 -0.571 0.306
Linear response progress:
Degree of freedom: 59/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.186962996354E-01 -0.18696E-01 -0.41602E-02 36600 0.194E-01
RMM: 2 -0.257782360487E-02 0.16118E-01 -0.53364E-03 22075 0.602E-02 0.195E-01
RMM: 3 -0.585488998562E-02 -0.32771E-02 -0.54100E-04 22509 0.177E-02 0.120E-01
RMM: 4 -0.831109154721E-02 -0.24562E-02 -0.12642E-03 22787 0.194E-02 0.228E-02
RMM: 5 -0.858164754447E-02 -0.27056E-03 -0.10012E-03 23042 0.584E-03 0.977E-03
RMM: 6 -0.860767430409E-02 -0.26027E-04 -0.11272E-03 23392 0.210E-03 0.513E-03
RMM: 7 -0.861208303563E-02 -0.44087E-05 -0.14721E-03 23210 0.142E-03 0.270E-03
RMM: 8 -0.860243510880E-02 0.96479E-05 -0.18147E-03 24064 0.951E-04 0.929E-04
RMM: 9 -0.862005378990E-02 -0.17619E-04 -0.20601E-03 25672 0.462E-04 0.645E-04
RMM: 10 -0.863997609206E-02 -0.19922E-04 -0.22410E-03 26546 0.361E-04 0.235E-04
RMM: 11 -0.864010094154E-02 -0.12485E-06 -0.22284E-03 29415 0.264E-04 0.115E-04
RMM: 12 -0.863718449369E-02 0.29164E-05 -0.22010E-03 31380 0.231E-04 0.534E-05
RMM: 13 -0.863063544041E-02 0.65491E-05 -0.21394E-03 32293 0.222E-04 0.248E-05
RMM: 14 -0.862308682573E-02 0.75486E-05 -0.20657E-03 32512 0.219E-04 0.110E-05
first order change of Fermi-energy 4.795926757259483E-002
force on displaced ion 20 direction 2 : -0.442 -36.692 2.237
Born effective charge ion 20 direction 2 : -0.613 2.549 -0.709
Linear response progress:
Degree of freedom: 60/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.267610375254E-01 -0.26761E-01 -0.59042E-02 37155 0.218E-01
RMM: 2 -0.432904752046E-02 0.22432E-01 -0.82724E-03 21866 0.697E-02 0.220E-01
RMM: 3 -0.623605782864E-02 -0.19070E-02 -0.88892E-04 22736 0.183E-02 0.133E-01
RMM: 4 -0.718714384340E-02 -0.95109E-03 -0.99580E-04 23198 0.214E-02 0.226E-02
RMM: 5 -0.746018481832E-02 -0.27304E-03 -0.22207E-04 23162 0.625E-03 0.125E-02
RMM: 6 -0.749246992345E-02 -0.32285E-04 0.71669E-06 23489 0.255E-03 0.651E-03
RMM: 7 -0.745554039250E-02 0.36930E-04 -0.15203E-05 23644 0.177E-03 0.297E-03
RMM: 8 -0.738559279876E-02 0.69948E-04 -0.62802E-05 24556 0.109E-03 0.103E-03
RMM: 9 -0.736784599508E-02 0.17747E-04 -0.64059E-05 26567 0.547E-04 0.668E-04
RMM: 10 -0.737027193726E-02 -0.24259E-05 -0.62589E-05 27286 0.433E-04 0.204E-04
first order change of Fermi-energy 0.100930957437056
force on displaced ion 20 direction 3 : 0.065 2.235 -39.167
Born effective charge ion 20 direction 3 : 0.365 -0.748 2.999
Linear response progress:
Degree of freedom: 61/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.174779627957E-01 -0.17478E-01 -0.44554E-02 36645 0.189E-01
RMM: 2 -0.204749255023E-02 0.15430E-01 -0.52975E-03 21611 0.614E-02 0.159E-01
RMM: 3 -0.410788159101E-02 -0.20604E-02 -0.56391E-04 22965 0.157E-02 0.996E-02
RMM: 4 -0.576598425272E-02 -0.16581E-02 -0.89064E-04 23126 0.192E-02 0.201E-02
RMM: 5 -0.597075321823E-02 -0.20477E-03 -0.38313E-04 23249 0.436E-03 0.122E-02
RMM: 6 -0.610386195833E-02 -0.13311E-03 -0.44751E-04 23089 0.325E-03 0.452E-03
RMM: 7 -0.605614993860E-02 0.47712E-04 -0.49574E-04 24371 0.120E-03 0.258E-03
RMM: 8 -0.600423765724E-02 0.51912E-04 -0.55923E-04 24538 0.969E-04 0.118E-03
RMM: 9 -0.598305844372E-02 0.21179E-04 -0.59243E-04 26074 0.577E-04 0.585E-04
RMM: 10 -0.598757183039E-02 -0.45134E-05 -0.64326E-04 28306 0.382E-04 0.273E-04
RMM: 11 -0.599139772830E-02 -0.38259E-05 -0.66483E-04 30125 0.327E-04 0.113E-04
RMM: 12 -0.599168565902E-02 -0.28793E-06 -0.65233E-04 32191 0.292E-04 0.539E-05
RMM: 13 -0.598974509521E-02 0.19406E-05 -0.62954E-04 32782 0.285E-04 0.232E-05
RMM: 14 -0.599013866958E-02 -0.39357E-06 -0.63315E-04 33040 0.282E-04 0.117E-05
first order change of Fermi-energy 6.242622590901803E-003
force on displaced ion 21 direction 1 : -24.916 -0.835 2.794
Born effective charge ion 21 direction 1 : 3.012 -0.215 -0.261
Linear response progress:
Degree of freedom: 62/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.239272790058E-01 -0.23927E-01 -0.81210E-02 36788 0.210E-01
RMM: 2 -0.277044878092E-02 0.21157E-01 -0.60634E-03 21208 0.678E-02 0.202E-01
RMM: 3 -0.485618026085E-02 -0.20857E-02 -0.56417E-04 22899 0.182E-02 0.123E-01
RMM: 4 -0.639092514349E-02 -0.15347E-02 -0.83621E-04 23103 0.214E-02 0.216E-02
RMM: 5 -0.674900425318E-02 -0.35808E-03 -0.14370E-04 23073 0.620E-03 0.111E-02
RMM: 6 -0.681254098248E-02 -0.63537E-04 -0.98737E-05 23457 0.240E-03 0.599E-03
RMM: 7 -0.677599777515E-02 0.36543E-04 -0.10655E-04 23562 0.161E-03 0.265E-03
RMM: 8 -0.672969651759E-02 0.46301E-04 -0.11512E-04 24204 0.916E-04 0.106E-03
RMM: 9 -0.671233931923E-02 0.17357E-04 -0.12902E-04 25743 0.517E-04 0.574E-04
RMM: 10 -0.671177618060E-02 0.56314E-06 -0.13915E-04 27428 0.348E-04 0.192E-04
RMM: 11 -0.671167436537E-02 0.10182E-06 -0.14394E-04 30477 0.264E-04 0.987E-05
RMM: 12 -0.671129872046E-02 0.37564E-06 -0.13398E-04 31945 0.242E-04 0.429E-05
RMM: 13 -0.670875853126E-02 0.25402E-05 -0.10582E-04 32532 0.236E-04 0.205E-05
RMM: 14 -0.670941698658E-02 -0.65846E-06 -0.11225E-04 32545 0.235E-04 0.989E-06
first order change of Fermi-energy -2.281760892267615E-002
force on displaced ion 21 direction 2 : -0.836 -31.371 3.842
Born effective charge ion 21 direction 2 : -0.524 2.944 -0.391
Linear response progress:
Degree of freedom: 63/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157273582653E-01 -0.15727E-01 -0.35669E-02 37028 0.190E-01
RMM: 2 -0.174637744639E-02 0.13981E-01 -0.49403E-03 21741 0.611E-02 0.157E-01
RMM: 3 -0.413348124323E-02 -0.23871E-02 -0.50051E-04 22985 0.157E-02 0.970E-02
RMM: 4 -0.622783541382E-02 -0.20944E-02 -0.10986E-03 23120 0.186E-02 0.197E-02
RMM: 5 -0.648640719251E-02 -0.25857E-03 -0.73275E-04 23201 0.430E-03 0.116E-02
RMM: 6 -0.665320968994E-02 -0.16680E-03 -0.10682E-03 23243 0.295E-03 0.448E-03
RMM: 7 -0.663831397977E-02 0.14896E-04 -0.12639E-03 24064 0.121E-03 0.228E-03
RMM: 8 -0.662941077042E-02 0.89032E-05 -0.14429E-03 24534 0.801E-04 0.124E-03
RMM: 9 -0.662298399741E-02 0.64268E-05 -0.15590E-03 25485 0.583E-04 0.543E-04
RMM: 10 -0.662886451251E-02 -0.58805E-05 -0.15931E-03 28166 0.335E-04 0.273E-04
RMM: 11 -0.663373651903E-02 -0.48720E-05 -0.16109E-03 29667 0.289E-04 0.112E-04
RMM: 12 -0.663381591402E-02 -0.79395E-07 -0.16027E-03 32042 0.251E-04 0.581E-05
RMM: 13 -0.663363662710E-02 0.17929E-06 -0.16056E-03 32337 0.246E-04 0.224E-05
RMM: 14 -0.663378115254E-02 -0.14453E-06 -0.16024E-03 32522 0.242E-04 0.121E-05
first order change of Fermi-energy 4.830972839853231E-003
force on displaced ion 21 direction 3 : 2.793 3.843 -25.965
Born effective charge ion 21 direction 3 : -0.344 0.149 3.126
Linear response progress:
Degree of freedom: 64/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.227698449314E-01 -0.22770E-01 -0.63370E-02 36684 0.211E-01
RMM: 2 -0.300512410416E-02 0.19765E-01 -0.66224E-03 21836 0.662E-02 0.189E-01
RMM: 3 -0.501549233426E-02 -0.20104E-02 -0.66972E-04 22960 0.175E-02 0.117E-01
RMM: 4 -0.664487646558E-02 -0.16294E-02 -0.81651E-04 23166 0.214E-02 0.214E-02
RMM: 5 -0.696784257635E-02 -0.32297E-03 -0.61003E-05 23136 0.500E-03 0.137E-02
RMM: 6 -0.721881123033E-02 -0.25097E-03 -0.36578E-05 23075 0.397E-03 0.529E-03
RMM: 7 -0.717099558270E-02 0.47816E-04 -0.19525E-05 24073 0.139E-03 0.311E-03
RMM: 8 -0.710642017318E-02 0.64575E-04 -0.20680E-05 24131 0.116E-03 0.133E-03
RMM: 9 -0.708012838316E-02 0.26292E-04 -0.20602E-05 25761 0.586E-04 0.725E-04
RMM: 10 -0.707636746697E-02 0.37609E-05 -0.26397E-05 27516 0.394E-04 0.321E-04
first order change of Fermi-energy -0.497062471197945
force on displaced ion 22 direction 1 : -28.475 1.043 -1.003
Born effective charge ion 22 direction 1 : 3.557 -0.133 -0.042
Linear response progress:
Degree of freedom: 65/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164265618154E-01 -0.16427E-01 -0.38493E-02 37042 0.191E-01
RMM: 2 -0.196038835305E-02 0.14466E-01 -0.49408E-03 22094 0.615E-02 0.163E-01
RMM: 3 -0.454196735093E-02 -0.25816E-02 -0.51212E-04 22871 0.168E-02 0.100E-01
RMM: 4 -0.681069684166E-02 -0.22687E-02 -0.96603E-04 23086 0.201E-02 0.219E-02
RMM: 5 -0.724102548526E-02 -0.43033E-03 -0.37843E-04 23034 0.542E-03 0.109E-02
RMM: 6 -0.738691201475E-02 -0.14589E-03 -0.42607E-04 23311 0.274E-03 0.520E-03
RMM: 7 -0.736965603868E-02 0.17256E-04 -0.51906E-04 23630 0.145E-03 0.270E-03
RMM: 8 -0.736077346705E-02 0.88826E-05 -0.59677E-04 24554 0.780E-04 0.142E-03
RMM: 9 -0.733423720238E-02 0.26536E-04 -0.65678E-04 24956 0.660E-04 0.656E-04
RMM: 10 -0.733778890535E-02 -0.35517E-05 -0.68865E-04 27202 0.346E-04 0.290E-04
RMM: 11 -0.733739633880E-02 0.39257E-06 -0.69351E-04 29320 0.273E-04 0.130E-04
RMM: 12 -0.733705432901E-02 0.34201E-06 -0.68119E-04 31900 0.233E-04 0.666E-05
RMM: 13 -0.733790479201E-02 -0.85046E-06 -0.68550E-04 32243 0.227E-04 0.247E-05
RMM: 14 -0.733782395169E-02 0.80840E-07 -0.68406E-04 32623 0.223E-04 0.133E-05
first order change of Fermi-energy 0.133582416942279
force on displaced ion 22 direction 2 : 1.043 -26.426 0.516
Born effective charge ion 22 direction 2 : -0.476 2.959 0.231
Linear response progress:
Degree of freedom: 66/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.221678422526E-01 -0.22168E-01 -0.68030E-02 37023 0.209E-01
RMM: 2 -0.236325367635E-02 0.19805E-01 -0.60445E-03 21918 0.653E-02 0.175E-01
RMM: 3 -0.451464805884E-02 -0.21514E-02 -0.63275E-04 22981 0.171E-02 0.109E-01
RMM: 4 -0.641121863813E-02 -0.18966E-02 -0.75716E-04 23176 0.208E-02 0.208E-02
RMM: 5 -0.669338434957E-02 -0.28217E-03 -0.47054E-05 23235 0.489E-03 0.133E-02
RMM: 6 -0.690361435673E-02 -0.21023E-03 -0.80033E-06 23156 0.401E-03 0.533E-03
RMM: 7 -0.685237574970E-02 0.51239E-04 0.30935E-06 24189 0.139E-03 0.299E-03
RMM: 8 -0.678711210067E-02 0.65264E-04 0.19197E-05 24242 0.118E-03 0.134E-03
RMM: 9 -0.676243848903E-02 0.24674E-04 0.28580E-05 25792 0.612E-04 0.735E-04
RMM: 10 -0.675898632680E-02 0.34522E-05 0.33800E-05 27607 0.412E-04 0.342E-04
first order change of Fermi-energy -0.325753004187312
force on displaced ion 22 direction 3 : -1.003 0.516 -27.302
Born effective charge ion 22 direction 3 : 0.023 0.089 3.715
Linear response progress:
Degree of freedom: 67/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.334562234946E-01 -0.33456E-01 -0.11086E-01 36910 0.240E-01
RMM: 2 -0.522028479440E-02 0.28236E-01 -0.88500E-03 21411 0.777E-02 0.219E-01
RMM: 3 -0.645326320171E-02 -0.12330E-02 -0.76280E-04 22832 0.198E-02 0.132E-01
RMM: 4 -0.694534641019E-02 -0.49208E-03 -0.83843E-04 23055 0.218E-02 0.209E-02
RMM: 5 -0.725233533241E-02 -0.30699E-03 -0.14736E-04 23059 0.602E-03 0.119E-02
RMM: 6 -0.728730590443E-02 -0.34971E-04 -0.12477E-04 23422 0.260E-03 0.601E-03
RMM: 7 -0.723217156519E-02 0.55134E-04 -0.14606E-04 23684 0.166E-03 0.293E-03
RMM: 8 -0.716186678859E-02 0.70305E-04 -0.15112E-04 24437 0.101E-03 0.111E-03
RMM: 9 -0.714040381653E-02 0.21463E-04 -0.15954E-04 26392 0.537E-04 0.621E-04
RMM: 10 -0.714184275555E-02 -0.14389E-05 -0.17004E-04 27933 0.384E-04 0.198E-04
RMM: 11 -0.714387177997E-02 -0.20290E-05 -0.17100E-04 30974 0.292E-04 0.101E-04
RMM: 12 -0.714567871217E-02 -0.18069E-05 -0.17586E-04 32137 0.271E-04 0.502E-05
RMM: 13 -0.714712862098E-02 -0.14499E-05 -0.18593E-04 32417 0.266E-04 0.226E-05
first order change of Fermi-energy 7.417348377625199E-003
force on displaced ion 23 direction 1 : -34.740 0.812 -1.278
Born effective charge ion 23 direction 1 : 3.650 -0.176 -0.345
Linear response progress:
Degree of freedom: 68/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126496814924E-01 -0.12650E-01 -0.15635E-02 34799 0.159E-01
RMM: 2 -0.233550034321E-02 0.10314E-01 -0.46312E-03 22022 0.506E-02 0.144E-01
RMM: 3 -0.489637265758E-02 -0.25609E-02 -0.42073E-04 22698 0.141E-02 0.860E-02
RMM: 4 -0.676863845083E-02 -0.18723E-02 -0.75604E-04 22977 0.164E-02 0.209E-02
RMM: 5 -0.711762462207E-02 -0.34899E-03 -0.42444E-04 22995 0.527E-03 0.941E-03
RMM: 6 -0.707667343739E-02 0.40951E-04 -0.45474E-04 23086 0.223E-03 0.488E-03
RMM: 7 -0.704485182234E-02 0.31822E-04 -0.54329E-04 23261 0.138E-03 0.198E-03
RMM: 8 -0.702456068144E-02 0.20291E-04 -0.60313E-04 24528 0.652E-04 0.979E-04
RMM: 9 -0.701044636685E-02 0.14114E-04 -0.64766E-04 25354 0.445E-04 0.552E-04
RMM: 10 -0.701174191998E-02 -0.12956E-05 -0.68177E-04 28038 0.273E-04 0.185E-04
RMM: 11 -0.701309318230E-02 -0.13513E-05 -0.68600E-04 30642 0.215E-04 0.103E-04
RMM: 12 -0.701288627287E-02 0.20691E-06 -0.68068E-04 31597 0.202E-04 0.373E-05
RMM: 13 -0.701309363493E-02 -0.20736E-06 -0.68614E-04 32174 0.196E-04 0.167E-05
first order change of Fermi-energy -1.703913848560834E-003
force on displaced ion 23 direction 2 : 0.812 -29.254 3.491
Born effective charge ion 23 direction 2 : 0.078 2.377 0.383
Linear response progress:
Degree of freedom: 69/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.218197089861E-01 -0.21820E-01 -0.65746E-02 37260 0.206E-01
RMM: 2 -0.308477655459E-02 0.18735E-01 -0.61612E-03 21730 0.671E-02 0.186E-01
RMM: 3 -0.513357885003E-02 -0.20488E-02 -0.59588E-04 22708 0.184E-02 0.114E-01
RMM: 4 -0.652552643852E-02 -0.13919E-02 -0.71229E-04 23010 0.205E-02 0.236E-02
RMM: 5 -0.687206555928E-02 -0.34654E-03 -0.56339E-05 23018 0.603E-03 0.986E-03
RMM: 6 -0.687514763573E-02 -0.30821E-05 0.15163E-05 23430 0.255E-03 0.522E-03
first order change of Fermi-energy -0.102510677211720
force on displaced ion 23 direction 3 : -1.277 3.495 -31.211
Born effective charge ion 23 direction 3 : 0.018 0.490 2.825
Linear response progress:
Degree of freedom: 70/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.239451206681E-01 -0.23945E-01 -0.72487E-02 36916 0.214E-01
RMM: 2 -0.364301111639E-02 0.20302E-01 -0.65717E-03 21489 0.692E-02 0.205E-01
RMM: 3 -0.571383981212E-02 -0.20708E-02 -0.54230E-04 22758 0.189E-02 0.125E-01
RMM: 4 -0.726104393778E-02 -0.15472E-02 -0.60686E-04 22979 0.207E-02 0.213E-02
RMM: 5 -0.761132914786E-02 -0.35029E-03 0.11886E-04 23000 0.592E-03 0.102E-02
RMM: 6 -0.762030049323E-02 -0.89713E-05 0.21656E-04 23368 0.243E-03 0.554E-03
RMM: 7 -0.761488864712E-02 0.54118E-05 0.27454E-04 23494 0.142E-03 0.266E-03
RMM: 8 -0.755817897235E-02 0.56710E-04 0.32598E-04 24164 0.105E-03 0.103E-03
RMM: 9 -0.754758890045E-02 0.10590E-04 0.34600E-04 25529 0.519E-04 0.656E-04
RMM: 10 -0.754157614706E-02 0.60128E-05 0.35038E-04 26839 0.357E-04 0.249E-04
RMM: 11 -0.754184279668E-02 -0.26665E-06 0.36154E-04 29929 0.259E-04 0.108E-04
RMM: 12 -0.754301665173E-02 -0.11739E-05 0.36320E-04 31841 0.228E-04 0.493E-05
RMM: 13 -0.754290044744E-02 0.11620E-06 0.35991E-04 32144 0.222E-04 0.222E-05
RMM: 14 -0.754149113125E-02 0.14093E-05 0.37364E-04 32315 0.219E-04 0.120E-05
first order change of Fermi-energy -0.147776873975652
force on displaced ion 24 direction 1 : -31.657 0.518 -4.338
Born effective charge ion 24 direction 1 : 3.115 -0.100 0.376
Linear response progress:
Degree of freedom: 71/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.228958498191E-01 -0.22896E-01 -0.56848E-02 37037 0.210E-01
RMM: 2 -0.401769807530E-02 0.18878E-01 -0.66042E-03 21436 0.683E-02 0.185E-01
RMM: 3 -0.595249928449E-02 -0.19348E-02 -0.54120E-04 22802 0.176E-02 0.112E-01
RMM: 4 -0.720404369497E-02 -0.12515E-02 -0.71392E-04 22984 0.196E-02 0.206E-02
RMM: 5 -0.747623504503E-02 -0.27219E-03 -0.14741E-04 23060 0.560E-03 0.979E-03
RMM: 6 -0.745733154546E-02 0.18903E-04 -0.11440E-04 23466 0.235E-03 0.526E-03
RMM: 7 -0.742037392637E-02 0.36958E-04 -0.14874E-04 23625 0.140E-03 0.256E-03
RMM: 8 -0.735701519463E-02 0.63359E-04 -0.18087E-04 24291 0.100E-03 0.122E-03
RMM: 9 -0.734593902855E-02 0.11076E-04 -0.20438E-04 25576 0.577E-04 0.633E-04
RMM: 10 -0.734375165098E-02 0.21874E-05 -0.21839E-04 27187 0.379E-04 0.245E-04
RMM: 11 -0.734764708570E-02 -0.38954E-05 -0.23151E-04 30558 0.280E-04 0.110E-04
RMM: 12 -0.734934575921E-02 -0.16987E-05 -0.23360E-04 31914 0.254E-04 0.491E-05
RMM: 13 -0.734904832873E-02 0.29743E-06 -0.23011E-04 32675 0.247E-04 0.222E-05
RMM: 14 -0.734876511513E-02 0.28321E-06 -0.22573E-04 32674 0.244E-04 0.118E-05
first order change of Fermi-energy 0.206321253045272
force on displaced ion 24 direction 2 : 0.519 -31.903 -5.332
Born effective charge ion 24 direction 2 : 0.488 3.169 0.271
Linear response progress:
Degree of freedom: 72/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.188467131331E-01 -0.18847E-01 -0.47458E-02 37221 0.202E-01
RMM: 2 -0.241216247381E-02 0.16435E-01 -0.58449E-03 21428 0.658E-02 0.171E-01
RMM: 3 -0.461271582332E-02 -0.22006E-02 -0.45693E-04 22612 0.168E-02 0.103E-01
RMM: 4 -0.628134827093E-02 -0.16686E-02 -0.58882E-04 22955 0.187E-02 0.192E-02
RMM: 5 -0.661912157238E-02 -0.33777E-03 -0.52752E-05 22979 0.518E-03 0.921E-03
RMM: 6 -0.663090779619E-02 -0.11786E-04 -0.10542E-07 23304 0.232E-03 0.484E-03
RMM: 7 -0.661960884690E-02 0.11299E-04 0.27748E-07 23461 0.126E-03 0.240E-03
RMM: 8 -0.656378876101E-02 0.55820E-04 0.63017E-07 24176 0.930E-04 0.108E-03
RMM: 9 -0.655398255681E-02 0.98062E-05 0.38436E-06 25434 0.515E-04 0.566E-04
first order change of Fermi-energy -0.105150426792133
force on displaced ion 24 direction 3 : -4.334 -5.329 -29.364
Born effective charge ion 24 direction 3 : -0.222 0.218 2.835
Linear response progress:
Degree of freedom: 73/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.196172965189E-01 -0.19617E-01 -0.47311E-02 36490 0.162E-01
RMM: 2 -0.360515377918E-02 0.16012E-01 -0.30829E-03 21966 0.532E-02 0.191E-01
RMM: 3 -0.543248478146E-02 -0.18273E-02 -0.20990E-04 22835 0.145E-02 0.116E-01
RMM: 4 -0.601293309668E-02 -0.58045E-03 -0.57071E-04 23096 0.159E-02 0.201E-02
RMM: 5 -0.619237193858E-02 -0.17944E-03 -0.45497E-05 22987 0.383E-03 0.102E-02
RMM: 6 -0.618864656828E-02 0.37254E-05 -0.22253E-05 23255 0.193E-03 0.469E-03
first order change of Fermi-energy -6.699457562564515E-003
force on displaced ion 25 direction 1 : -33.900 -2.512 -6.514
Born effective charge ion 25 direction 1 : 2.347 -0.250 -0.186
Linear response progress:
Degree of freedom: 74/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136020367846E-01 -0.13602E-01 -0.32277E-02 35000 0.135E-01
RMM: 2 -0.231228413018E-02 0.11290E-01 -0.40672E-03 22024 0.447E-02 0.141E-01
RMM: 3 -0.455128151777E-02 -0.22390E-02 -0.27286E-04 22594 0.122E-02 0.843E-02
RMM: 4 -0.606122808814E-02 -0.15099E-02 -0.22167E-04 22864 0.127E-02 0.203E-02
RMM: 5 -0.633562749754E-02 -0.27440E-03 0.91212E-05 22961 0.374E-03 0.906E-03
RMM: 6 -0.631688428996E-02 0.18743E-04 0.11355E-04 23218 0.179E-03 0.451E-03
RMM: 7 -0.629902064579E-02 0.17864E-04 0.74646E-05 23290 0.114E-03 0.170E-03
RMM: 8 -0.627026940235E-02 0.28751E-04 0.10560E-04 24170 0.680E-04 0.927E-04
RMM: 9 -0.627066877568E-02 -0.39937E-06 0.86690E-05 24921 0.434E-04 0.414E-04
first order change of Fermi-energy 0.140980614074426
force on displaced ion 25 direction 2 : -2.527 -31.177 -0.658
Born effective charge ion 25 direction 2 : 0.009 1.792 -0.042
Linear response progress:
Degree of freedom: 75/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.168781531695E-01 -0.16878E-01 -0.28088E-02 36467 0.157E-01
RMM: 2 -0.343234340438E-02 0.13446E-01 -0.35592E-03 21936 0.518E-02 0.178E-01
RMM: 3 -0.532530791974E-02 -0.18930E-02 -0.27623E-04 22822 0.140E-02 0.107E-01
RMM: 4 -0.611451042142E-02 -0.78920E-03 -0.51105E-04 23104 0.151E-02 0.194E-02
RMM: 5 -0.627234859381E-02 -0.15784E-03 -0.39502E-05 23058 0.373E-03 0.977E-03
RMM: 6 -0.625161589991E-02 0.20733E-04 -0.18704E-05 23268 0.186E-03 0.449E-03
RMM: 7 -0.621509397141E-02 0.36522E-04 -0.15504E-05 23493 0.113E-03 0.191E-03
RMM: 8 -0.615531511833E-02 0.59779E-04 -0.14456E-05 24174 0.737E-04 0.960E-04
RMM: 9 -0.614475542751E-02 0.10560E-04 -0.30754E-06 25268 0.405E-04 0.436E-04
RMM: 10 -0.614343587051E-02 0.13196E-05 -0.27831E-06 27410 0.239E-04 0.224E-04
first order change of Fermi-energy 5.375653652516799E-002
force on displaced ion 25 direction 3 : -6.458 -0.654 -32.175
Born effective charge ion 25 direction 3 : -0.094 0.241 2.484
Linear response progress:
Degree of freedom: 76/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.178871351979E-01 -0.17887E-01 -0.50231E-02 36875 0.180E-01
RMM: 2 -0.235740912537E-02 0.15530E-01 -0.50729E-03 21428 0.586E-02 0.162E-01
RMM: 3 -0.395649504687E-02 -0.15991E-02 -0.54073E-04 23031 0.151E-02 0.101E-01
RMM: 4 -0.499582832302E-02 -0.10393E-02 -0.10573E-03 23125 0.179E-02 0.198E-02
RMM: 5 -0.514836186957E-02 -0.15253E-03 -0.51275E-04 23107 0.438E-03 0.113E-02
RMM: 6 -0.520244668442E-02 -0.54085E-04 -0.51123E-04 23252 0.263E-03 0.452E-03
RMM: 7 -0.514164589887E-02 0.60801E-04 -0.53804E-04 24024 0.120E-03 0.231E-03
RMM: 8 -0.509916689122E-02 0.42479E-04 -0.54288E-04 24448 0.767E-04 0.106E-03
RMM: 9 -0.507730715619E-02 0.21860E-04 -0.55642E-04 25673 0.490E-04 0.493E-04
RMM: 10 -0.507818782881E-02 -0.88067E-06 -0.55087E-04 28037 0.303E-04 0.240E-04
RMM: 11 -0.507903931264E-02 -0.85148E-06 -0.54536E-04 29744 0.259E-04 0.988E-05
RMM: 12 -0.507985666431E-02 -0.81735E-06 -0.53643E-04 31760 0.227E-04 0.426E-05
RMM: 13 -0.508004091848E-02 -0.18425E-06 -0.53168E-04 32215 0.219E-04 0.193E-05
RMM: 14 -0.508019368170E-02 -0.15276E-06 -0.53284E-04 32213 0.217E-04 0.974E-06
first order change of Fermi-energy 6.031428516417581E-003
force on displaced ion 26 direction 1 : -24.525 -1.445 -2.946
Born effective charge ion 26 direction 1 : 2.831 0.241 0.235
Linear response progress:
Degree of freedom: 77/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106159555554E-01 -0.10616E-01 -0.18492E-02 35067 0.149E-01
RMM: 2 -0.140217967476E-02 0.92138E-02 -0.35058E-03 21677 0.482E-02 0.127E-01
RMM: 3 -0.371531715184E-02 -0.23131E-02 -0.31846E-04 22892 0.130E-02 0.760E-02
RMM: 4 -0.542484962830E-02 -0.17095E-02 -0.39465E-04 22974 0.143E-02 0.181E-02
RMM: 5 -0.562782677201E-02 -0.20298E-03 -0.60953E-05 23037 0.431E-03 0.764E-03
RMM: 6 -0.558963294079E-02 0.38194E-04 -0.22156E-05 23481 0.171E-03 0.404E-03
RMM: 7 -0.552822977203E-02 0.61403E-04 -0.20010E-05 23446 0.119E-03 0.177E-03
RMM: 8 -0.550497648704E-02 0.23253E-04 -0.16540E-05 24831 0.574E-04 0.905E-04
RMM: 9 -0.549033227440E-02 0.14644E-04 -0.16836E-05 25527 0.433E-04 0.514E-04
RMM: 10 -0.549338785033E-02 -0.30556E-05 -0.17383E-05 27396 0.283E-04 0.196E-04
first order change of Fermi-energy 7.068513256732745E-002
force on displaced ion 26 direction 2 : -1.447 -24.460 -0.204
Born effective charge ion 26 direction 2 : -0.569 2.309 0.151
Linear response progress:
Degree of freedom: 78/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138181661215E-01 -0.13818E-01 -0.40754E-02 36929 0.167E-01
RMM: 2 -0.982792839130E-03 0.12835E-01 -0.41594E-03 21548 0.548E-02 0.144E-01
RMM: 3 -0.305969634060E-02 -0.20769E-02 -0.41792E-04 22939 0.140E-02 0.891E-02
RMM: 4 -0.470855136584E-02 -0.16489E-02 -0.12031E-03 23086 0.163E-02 0.189E-02
RMM: 5 -0.492426096387E-02 -0.21571E-03 -0.11249E-03 23036 0.400E-03 0.101E-02
RMM: 6 -0.500184761969E-02 -0.77587E-04 -0.13970E-03 23153 0.225E-03 0.411E-03
RMM: 7 -0.496342524704E-02 0.38422E-04 -0.15446E-03 23774 0.110E-03 0.201E-03
RMM: 8 -0.493962358603E-02 0.23802E-04 -0.16132E-03 24535 0.624E-04 0.103E-03
RMM: 9 -0.491759169544E-02 0.22032E-04 -0.16248E-03 25161 0.483E-04 0.454E-04
RMM: 10 -0.491596993497E-02 0.16218E-05 -0.15865E-03 27583 0.271E-04 0.183E-04
RMM: 11 -0.491829201438E-02 -0.23221E-05 -0.16069E-03 30301 0.208E-04 0.102E-04
RMM: 12 -0.492357360089E-02 -0.52816E-05 -0.16544E-03 31559 0.188E-04 0.458E-05
RMM: 13 -0.491728744278E-02 0.62862E-05 -0.15898E-03 31898 0.183E-04 0.194E-05
RMM: 14 -0.492233880269E-02 -0.50514E-05 -0.16359E-03 31849 0.180E-04 0.966E-06
first order change of Fermi-energy 1.806831816007493E-002
force on displaced ion 26 direction 3 : -2.947 -0.203 -23.881
Born effective charge ion 26 direction 3 : 0.336 -0.076 2.678
Linear response progress:
Degree of freedom: 79/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.192807052822E-01 -0.19281E-01 -0.49703E-02 36367 0.198E-01
RMM: 2 -0.263135927010E-02 0.16649E-01 -0.51699E-03 21612 0.628E-02 0.175E-01
RMM: 3 -0.486339806081E-02 -0.22320E-02 -0.46561E-04 22842 0.164E-02 0.109E-01
RMM: 4 -0.665729914128E-02 -0.17939E-02 -0.66824E-04 23052 0.194E-02 0.199E-02
RMM: 5 -0.694044841422E-02 -0.28315E-03 -0.15638E-05 23040 0.506E-03 0.101E-02
RMM: 6 -0.701377781484E-02 -0.73329E-04 0.28200E-05 23336 0.250E-03 0.489E-03
RMM: 7 -0.697766710119E-02 0.36111E-04 0.38011E-05 24009 0.113E-03 0.251E-03
RMM: 8 -0.693223534191E-02 0.45432E-04 0.46620E-05 24297 0.903E-04 0.115E-03
RMM: 9 -0.692189920968E-02 0.10336E-04 0.43695E-05 25908 0.502E-04 0.576E-04
RMM: 10 -0.692251505489E-02 -0.61585E-06 0.41159E-05 27817 0.324E-04 0.236E-04
first order change of Fermi-energy -5.994257024730665E-002
force on displaced ion 27 direction 1 : -26.713 1.279 2.067
Born effective charge ion 27 direction 1 : 3.245 -0.196 -0.184
Linear response progress:
Degree of freedom: 80/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.257833188686E-01 -0.25783E-01 -0.81704E-02 36621 0.213E-01
RMM: 2 -0.367931280253E-02 0.22104E-01 -0.64222E-03 21519 0.691E-02 0.217E-01
RMM: 3 -0.566161716237E-02 -0.19823E-02 -0.61380E-04 22590 0.192E-02 0.130E-01
RMM: 4 -0.682718917693E-02 -0.11656E-02 -0.83856E-04 22786 0.209E-02 0.223E-02
RMM: 5 -0.717416001006E-02 -0.34697E-03 -0.16999E-04 22962 0.622E-03 0.112E-02
RMM: 6 -0.717291915819E-02 0.12409E-05 -0.10541E-04 23290 0.265E-03 0.603E-03
RMM: 7 -0.718985270242E-02 -0.16934E-04 -0.13008E-04 23143 0.176E-03 0.290E-03
RMM: 8 -0.712200919462E-02 0.67844E-04 -0.13844E-04 24037 0.114E-03 0.121E-03
RMM: 9 -0.710651965871E-02 0.15490E-04 -0.14870E-04 25070 0.624E-04 0.846E-04
RMM: 10 -0.710272480281E-02 0.37949E-05 -0.15827E-04 26108 0.412E-04 0.382E-04
RMM: 11 -0.710504135986E-02 -0.23166E-05 -0.16992E-04 28494 0.288E-04 0.168E-04
RMM: 12 -0.710855326727E-02 -0.35119E-05 -0.18819E-04 31228 0.230E-04 0.898E-05
RMM: 13 -0.711103456771E-02 -0.24813E-05 -0.20566E-04 31464 0.222E-04 0.319E-05
RMM: 14 -0.711291129406E-02 -0.18767E-05 -0.22156E-04 32438 0.215E-04 0.173E-05
first order change of Fermi-energy -3.946206244272998E-002
force on displaced ion 27 direction 2 : 1.277 -35.978 5.336
Born effective charge ion 27 direction 2 : -0.789 2.583 -0.417
Linear response progress:
Degree of freedom: 81/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.201045787618E-01 -0.20105E-01 -0.37868E-02 37182 0.202E-01
RMM: 2 -0.419521539132E-02 0.15909E-01 -0.56675E-03 21689 0.654E-02 0.178E-01
RMM: 3 -0.615148439669E-02 -0.19563E-02 -0.43994E-04 22759 0.171E-02 0.107E-01
RMM: 4 -0.743750875088E-02 -0.12860E-02 -0.50988E-04 23045 0.192E-02 0.208E-02
RMM: 5 -0.779570370611E-02 -0.35819E-03 0.10430E-04 23109 0.563E-03 0.982E-03
RMM: 6 -0.778645368156E-02 0.92500E-05 0.18330E-04 23501 0.229E-03 0.515E-03
RMM: 7 -0.775646016740E-02 0.29994E-04 0.19024E-04 23614 0.140E-03 0.238E-03
RMM: 8 -0.770881798554E-02 0.47642E-04 0.20706E-04 24440 0.879E-04 0.134E-03
RMM: 9 -0.769813936122E-02 0.10679E-04 0.20851E-04 25257 0.606E-04 0.647E-04
RMM: 10 -0.769983412035E-02 -0.16948E-05 0.22392E-04 27121 0.372E-04 0.232E-04
RMM: 11 -0.770449289432E-02 -0.46588E-05 0.21324E-04 30513 0.261E-04 0.116E-04
RMM: 12 -0.770470085813E-02 -0.20796E-06 0.21726E-04 31748 0.238E-04 0.522E-05
RMM: 13 -0.770530715200E-02 -0.60629E-06 0.21185E-04 32569 0.230E-04 0.236E-05
RMM: 14 -0.770564348265E-02 -0.33633E-06 0.21067E-04 32679 0.227E-04 0.122E-05
first order change of Fermi-energy 0.116827215696708
force on displaced ion 27 direction 3 : 2.068 5.336 -31.172
Born effective charge ion 27 direction 3 : -0.161 -0.241 3.258
Linear response progress:
Degree of freedom: 82/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140248692764E-01 -0.14025E-01 -0.15649E-02 36292 0.168E-01
RMM: 2 -0.320051568308E-02 0.10824E-01 -0.47712E-03 21165 0.539E-02 0.153E-01
RMM: 3 -0.468409797934E-02 -0.14836E-02 -0.43293E-04 22899 0.144E-02 0.945E-02
RMM: 4 -0.548376838491E-02 -0.79967E-03 -0.53781E-04 23053 0.162E-02 0.197E-02
RMM: 5 -0.569900115798E-02 -0.21523E-03 -0.56704E-05 23028 0.489E-03 0.913E-03
RMM: 6 -0.565848970989E-02 0.40511E-04 -0.17576E-05 23495 0.191E-03 0.476E-03
RMM: 7 -0.558360001878E-02 0.74890E-04 -0.82226E-06 23585 0.136E-03 0.222E-03
RMM: 8 -0.556303578524E-02 0.20564E-04 -0.49206E-06 25020 0.573E-04 0.120E-03
RMM: 9 -0.553992672562E-02 0.23109E-04 0.53521E-07 25066 0.545E-04 0.595E-04
RMM: 10 -0.554440150483E-02 -0.44748E-05 -0.56141E-06 27286 0.308E-04 0.214E-04
first order change of Fermi-energy 1.039575527152503E-002
force on displaced ion 28 direction 1 : -25.367 0.356 0.922
Born effective charge ion 28 direction 1 : 2.963 -0.291 -0.087
Linear response progress:
Degree of freedom: 83/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112009125288E-01 -0.11201E-01 -0.21699E-02 34890 0.146E-01
RMM: 2 -0.146506681636E-02 0.97358E-02 -0.36078E-03 21585 0.479E-02 0.127E-01
RMM: 3 -0.366489156824E-02 -0.21998E-02 -0.34714E-04 22818 0.131E-02 0.763E-02
RMM: 4 -0.521929716825E-02 -0.15544E-02 -0.42305E-04 22963 0.141E-02 0.186E-02
RMM: 5 -0.543697318969E-02 -0.21768E-03 -0.10335E-04 23038 0.457E-03 0.823E-03
RMM: 6 -0.539782801156E-02 0.39145E-04 -0.81243E-05 23343 0.179E-03 0.417E-03
RMM: 7 -0.533494120758E-02 0.62887E-04 -0.84392E-05 23254 0.132E-03 0.192E-03
RMM: 8 -0.531241633787E-02 0.22525E-04 -0.82773E-05 24406 0.549E-04 0.980E-04
RMM: 9 -0.529192565366E-02 0.20491E-04 -0.91656E-05 24606 0.469E-04 0.554E-04
RMM: 10 -0.529435252707E-02 -0.24269E-05 -0.10494E-04 26482 0.255E-04 0.206E-04
RMM: 11 -0.529636885558E-02 -0.20163E-05 -0.11402E-04 29035 0.179E-04 0.111E-04
RMM: 12 -0.529656978417E-02 -0.20093E-06 -0.11701E-04 30430 0.158E-04 0.430E-05
RMM: 13 -0.529638903791E-02 0.18075E-06 -0.11768E-04 30947 0.151E-04 0.178E-05
RMM: 14 -0.529605767626E-02 0.33136E-06 -0.11443E-04 30826 0.148E-04 0.921E-06
first order change of Fermi-energy 3.671598361788542E-002
force on displaced ion 28 direction 2 : 0.357 -25.197 -1.318
Born effective charge ion 28 direction 2 : -0.081 2.116 0.259
Linear response progress:
Degree of freedom: 84/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107728578495E-01 -0.10773E-01 -0.14930E-02 36251 0.164E-01
RMM: 2 -0.109736976893E-02 0.96755E-02 -0.44234E-03 21624 0.512E-02 0.147E-01
RMM: 3 -0.316951499955E-02 -0.20721E-02 -0.37796E-04 22799 0.134E-02 0.917E-02
RMM: 4 -0.480080167531E-02 -0.16313E-02 -0.51319E-04 23027 0.161E-02 0.182E-02
RMM: 5 -0.495065462909E-02 -0.14985E-03 -0.49406E-05 23056 0.403E-03 0.959E-03
RMM: 6 -0.497265933275E-02 -0.22005E-04 -0.23799E-05 23402 0.222E-03 0.419E-03
RMM: 7 -0.492294292175E-02 0.49716E-04 -0.25280E-05 24102 0.103E-03 0.220E-03
RMM: 8 -0.487649915861E-02 0.46444E-04 -0.25704E-05 24469 0.734E-04 0.110E-03
RMM: 9 -0.485548457108E-02 0.21015E-04 -0.38926E-05 25504 0.509E-04 0.506E-04
RMM: 10 -0.485527629648E-02 0.20827E-06 -0.51541E-05 28077 0.304E-04 0.240E-04
first order change of Fermi-energy 4.363749103523107E-002
force on displaced ion 28 direction 3 : 0.919 -1.318 -23.520
Born effective charge ion 28 direction 3 : -0.842 -0.077 2.656
Linear response progress:
Degree of freedom: 85/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205789390132E-01 -0.20579E-01 -0.61077E-02 36510 0.203E-01
RMM: 2 -0.269587078441E-02 0.17883E-01 -0.58149E-03 21460 0.661E-02 0.174E-01
RMM: 3 -0.490355301859E-02 -0.22077E-02 -0.48770E-04 22831 0.167E-02 0.107E-01
RMM: 4 -0.662796572691E-02 -0.17244E-02 -0.63657E-04 23026 0.196E-02 0.195E-02
RMM: 5 -0.688696563593E-02 -0.25900E-03 -0.50656E-05 23051 0.501E-03 0.102E-02
RMM: 6 -0.695469970115E-02 -0.67734E-04 -0.14009E-05 23385 0.260E-03 0.489E-03
RMM: 7 -0.691098623641E-02 0.43713E-04 -0.44201E-06 23990 0.121E-03 0.252E-03
RMM: 8 -0.686827616473E-02 0.42710E-04 -0.44150E-06 24294 0.909E-04 0.121E-03
RMM: 9 -0.685448060698E-02 0.13796E-04 -0.16577E-06 25495 0.546E-04 0.606E-04
RMM: 10 -0.685673950408E-02 -0.22589E-05 -0.14271E-06 27561 0.335E-04 0.241E-04
first order change of Fermi-energy -3.149123666361109E-002
force on displaced ion 29 direction 1 : -26.960 0.306 -3.464
Born effective charge ion 29 direction 1 : 3.167 -0.142 0.189
Linear response progress:
Degree of freedom: 86/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.169961365295E-01 -0.16996E-01 -0.26394E-02 36840 0.198E-01
RMM: 2 -0.292940255032E-02 0.14067E-01 -0.54361E-03 21687 0.649E-02 0.177E-01
RMM: 3 -0.504398225599E-02 -0.21146E-02 -0.54393E-04 22915 0.175E-02 0.108E-01
RMM: 4 -0.654092178860E-02 -0.14969E-02 -0.82384E-04 23060 0.193E-02 0.217E-02
RMM: 5 -0.686500753463E-02 -0.32409E-03 -0.29666E-04 23035 0.592E-03 0.935E-03
RMM: 6 -0.684029123008E-02 0.24716E-04 -0.26876E-04 23497 0.225E-03 0.501E-03
RMM: 7 -0.680796020702E-02 0.32331E-04 -0.29606E-04 23552 0.134E-03 0.223E-03
RMM: 8 -0.676238418747E-02 0.45576E-04 -0.31058E-04 24493 0.792E-04 0.114E-03
RMM: 9 -0.674756196636E-02 0.14822E-04 -0.30979E-04 25278 0.536E-04 0.618E-04
RMM: 10 -0.674497564708E-02 0.25863E-05 -0.31103E-04 27138 0.328E-04 0.211E-04
RMM: 11 -0.674724028102E-02 -0.22646E-05 -0.31380E-04 30588 0.234E-04 0.111E-04
RMM: 12 -0.674832625578E-02 -0.10860E-05 -0.31553E-04 31658 0.214E-04 0.482E-05
RMM: 13 -0.674840575546E-02 -0.79500E-07 -0.31592E-04 32385 0.205E-04 0.217E-05
RMM: 14 -0.674861139855E-02 -0.20564E-06 -0.31712E-04 32522 0.203E-04 0.101E-05
first order change of Fermi-energy 8.065731145241450E-002
force on displaced ion 29 direction 2 : 0.308 -30.458 -3.451
Born effective charge ion 29 direction 2 : 0.002 2.703 -0.280
Linear response progress:
Degree of freedom: 87/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.200374069130E-01 -0.20037E-01 -0.41182E-02 37163 0.213E-01
RMM: 2 -0.296888882014E-02 0.17069E-01 -0.63675E-03 21756 0.700E-02 0.188E-01
RMM: 3 -0.500629462638E-02 -0.20374E-02 -0.53834E-04 22882 0.177E-02 0.115E-01
RMM: 4 -0.646780204483E-02 -0.14615E-02 -0.64732E-04 23068 0.204E-02 0.194E-02
RMM: 5 -0.676862270859E-02 -0.30082E-03 -0.10877E-05 23065 0.556E-03 0.104E-02
RMM: 6 -0.680738687262E-02 -0.38764E-04 0.44394E-05 23430 0.243E-03 0.508E-03
RMM: 7 -0.676636284459E-02 0.41024E-04 0.53989E-05 23758 0.134E-03 0.252E-03
RMM: 8 -0.671332946993E-02 0.53033E-04 0.58033E-05 24487 0.828E-04 0.109E-03
RMM: 9 -0.669565820969E-02 0.17671E-04 0.59293E-05 25960 0.495E-04 0.568E-04
RMM: 10 -0.669604169379E-02 -0.38348E-06 0.59829E-05 27735 0.335E-04 0.208E-04
first order change of Fermi-energy -5.758153295084001E-002
force on displaced ion 29 direction 3 : -3.464 -3.449 -29.989
Born effective charge ion 29 direction 3 : 0.050 0.360 3.154
Linear response progress:
Degree of freedom: 88/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.215538873025E-01 -0.21554E-01 -0.46802E-02 36745 0.208E-01
RMM: 2 -0.365025570587E-02 0.17904E-01 -0.65342E-03 21840 0.689E-02 0.201E-01
RMM: 3 -0.601719811045E-02 -0.23669E-02 -0.57021E-04 22801 0.192E-02 0.120E-01
RMM: 4 -0.773121322312E-02 -0.17140E-02 -0.70440E-04 22996 0.202E-02 0.235E-02
RMM: 5 -0.816816681515E-02 -0.43695E-03 -0.84829E-05 23026 0.544E-03 0.101E-02
RMM: 6 -0.822817941034E-02 -0.60013E-04 -0.36295E-05 23358 0.230E-03 0.538E-03
RMM: 7 -0.824784288835E-02 -0.19663E-04 -0.37627E-05 23603 0.129E-03 0.249E-03
RMM: 8 -0.821120827107E-02 0.36635E-04 -0.33187E-05 24211 0.882E-04 0.121E-03
RMM: 9 -0.818961755395E-02 0.21591E-04 -0.35147E-05 25233 0.562E-04 0.583E-04
RMM: 10 -0.818762651408E-02 0.19910E-05 -0.41079E-05 27129 0.326E-04 0.258E-04
first order change of Fermi-energy 9.917658790603578E-004
force on displaced ion 30 direction 1 : -33.341 4.401 -4.497
Born effective charge ion 30 direction 1 : 2.899 -0.400 0.386
Linear response progress:
Degree of freedom: 89/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.182279872436E-01 -0.18228E-01 -0.21682E-02 37009 0.208E-01
RMM: 2 -0.188365688836E-02 0.16344E-01 -0.68203E-03 21772 0.682E-02 0.182E-01
RMM: 3 -0.417980306184E-02 -0.22961E-02 -0.50076E-04 22908 0.171E-02 0.111E-01
RMM: 4 -0.612413589565E-02 -0.19443E-02 -0.69380E-04 23090 0.198E-02 0.200E-02
RMM: 5 -0.651820407080E-02 -0.39407E-03 -0.70661E-05 23075 0.494E-03 0.111E-02
RMM: 6 -0.665240769135E-02 -0.13420E-03 -0.45535E-05 23323 0.261E-03 0.511E-03
RMM: 7 -0.666060994555E-02 -0.82023E-05 -0.45373E-05 23664 0.124E-03 0.274E-03
first order change of Fermi-energy 0.170210321681280
force on displaced ion 30 direction 2 : 4.432 -28.128 3.122
Born effective charge ion 30 direction 2 : -0.176 2.801 0.338
Linear response progress:
Degree of freedom: 90/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.291227940007E-01 -0.29123E-01 -0.54499E-02 37201 0.237E-01
RMM: 2 -0.639036672862E-02 0.22732E-01 -0.95994E-03 21792 0.782E-02 0.222E-01
RMM: 3 -0.791777432734E-02 -0.15274E-02 -0.75140E-04 22966 0.199E-02 0.133E-01
RMM: 4 -0.890642898233E-02 -0.98865E-03 -0.82975E-04 23155 0.221E-02 0.237E-02
RMM: 5 -0.929992244078E-02 -0.39349E-03 -0.57488E-05 23101 0.623E-03 0.114E-02
RMM: 6 -0.932293512336E-02 -0.23013E-04 0.70767E-06 23502 0.263E-03 0.586E-03
RMM: 7 -0.930659612977E-02 0.16339E-04 0.17823E-05 23873 0.146E-03 0.302E-03
RMM: 8 -0.923982923497E-02 0.66767E-04 0.27034E-05 24259 0.115E-03 0.119E-03
RMM: 9 -0.922720197971E-02 0.12627E-04 0.33975E-05 25828 0.572E-04 0.678E-04
RMM: 10 -0.922267470502E-02 0.45273E-05 0.31627E-05 27787 0.369E-04 0.279E-04
first order change of Fermi-energy 4.354935940673599E-002
force on displaced ion 30 direction 3 : -4.495 3.109 -35.584
Born effective charge ion 30 direction 3 : 0.564 -0.173 4.156
Linear response progress:
Degree of freedom: 91/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157829886790E-01 -0.15783E-01 -0.27714E-02 36605 0.196E-01
RMM: 2 -0.140316219889E-02 0.14380E-01 -0.52415E-03 21857 0.621E-02 0.155E-01
RMM: 3 -0.379932576428E-02 -0.23962E-02 -0.81762E-04 22877 0.164E-02 0.978E-02
RMM: 4 -0.598917429376E-02 -0.21898E-02 -0.84348E-04 23082 0.198E-02 0.207E-02
RMM: 5 -0.623212228170E-02 -0.24295E-03 -0.38921E-04 23223 0.464E-03 0.121E-02
RMM: 6 -0.639056193310E-02 -0.15844E-03 -0.33844E-04 23351 0.327E-03 0.482E-03
RMM: 7 -0.634690097639E-02 0.43661E-04 -0.36259E-04 24309 0.134E-03 0.247E-03
RMM: 8 -0.630481965659E-02 0.42081E-04 -0.31957E-04 24632 0.979E-04 0.120E-03
RMM: 9 -0.628069133289E-02 0.24128E-04 -0.27301E-04 26038 0.617E-04 0.605E-04
RMM: 10 -0.628057151597E-02 0.11982E-06 -0.26531E-04 28053 0.411E-04 0.243E-04
RMM: 11 -0.628095570321E-02 -0.38419E-06 -0.25663E-04 30295 0.343E-04 0.114E-04
RMM: 12 -0.628287956639E-02 -0.19239E-05 -0.25997E-04 32163 0.314E-04 0.473E-05
RMM: 13 -0.628285560427E-02 0.23962E-07 -0.25244E-04 33154 0.305E-04 0.230E-05
RMM: 14 -0.628323483527E-02 -0.37923E-06 -0.25560E-04 33267 0.303E-04 0.121E-05
first order change of Fermi-energy -8.741009346516782E-002
force on displaced ion 31 direction 1 : -23.631 1.927 -0.652
Born effective charge ion 31 direction 1 : 3.467 -0.291 0.295
Linear response progress:
Degree of freedom: 92/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.293359072095E-01 -0.29336E-01 -0.82682E-02 36668 0.240E-01
RMM: 2 -0.396830494722E-02 0.25368E-01 -0.85360E-03 21683 0.779E-02 0.221E-01
RMM: 3 -0.588749037708E-02 -0.19192E-02 -0.77623E-04 22821 0.206E-02 0.131E-01
RMM: 4 -0.723432991185E-02 -0.13468E-02 -0.85281E-04 23037 0.226E-02 0.206E-02
RMM: 5 -0.767316518074E-02 -0.43884E-03 -0.11069E-04 23075 0.645E-03 0.116E-02
RMM: 6 -0.771032324765E-02 -0.37158E-04 -0.44131E-05 23396 0.254E-03 0.595E-03
RMM: 7 -0.770372510453E-02 0.65981E-05 -0.44088E-05 23430 0.182E-03 0.312E-03
first order change of Fermi-energy -3.193999171829942E-003
force on displaced ion 31 direction 2 : 1.933 -35.784 -1.149
Born effective charge ion 31 direction 2 : -0.450 3.239 -0.114
Linear response progress:
Degree of freedom: 93/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.226816686872E-01 -0.22682E-01 -0.39733E-02 37321 0.229E-01
RMM: 2 -0.430774726783E-02 0.18374E-01 -0.67147E-03 21708 0.739E-02 0.201E-01
RMM: 3 -0.629202192712E-02 -0.19843E-02 -0.62722E-04 22895 0.192E-02 0.122E-01
RMM: 4 -0.778967439024E-02 -0.14977E-02 -0.84122E-04 23088 0.218E-02 0.213E-02
RMM: 5 -0.812624219392E-02 -0.33657E-03 -0.15213E-04 23062 0.562E-03 0.115E-02
RMM: 6 -0.821878798625E-02 -0.92546E-04 -0.11522E-04 23360 0.283E-03 0.566E-03
RMM: 7 -0.820783835452E-02 0.10950E-04 -0.11641E-04 23860 0.142E-03 0.284E-03
RMM: 8 -0.816345968491E-02 0.44379E-04 -0.12250E-04 24433 0.100E-03 0.123E-03
RMM: 9 -0.813878885029E-02 0.24671E-04 -0.11876E-04 25729 0.598E-04 0.669E-04
RMM: 10 -0.813926864813E-02 -0.47980E-06 -0.11358E-04 27159 0.401E-04 0.218E-04
RMM: 11 -0.813950788670E-02 -0.23924E-06 -0.10651E-04 29977 0.291E-04 0.126E-04
RMM: 12 -0.814139176989E-02 -0.18839E-05 -0.10416E-04 31061 0.266E-04 0.528E-05
RMM: 13 -0.814193342385E-02 -0.54165E-06 -0.10649E-04 32071 0.257E-04 0.244E-05
RMM: 14 -0.814172852537E-02 0.20490E-06 -0.10411E-04 32143 0.253E-04 0.123E-05
first order change of Fermi-energy -2.720601516758014E-002
force on displaced ion 31 direction 3 : -0.652 -1.143 -31.836
Born effective charge ion 31 direction 3 : 0.214 -0.090 3.745
Linear response progress:
Degree of freedom: 94/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.207210945095E-01 -0.20721E-01 -0.38942E-02 36813 0.211E-01
RMM: 2 -0.353575064571E-02 0.17185E-01 -0.61510E-03 21906 0.678E-02 0.180E-01
RMM: 3 -0.581889303666E-02 -0.22831E-02 -0.51379E-04 22927 0.173E-02 0.110E-01
RMM: 4 -0.770407618412E-02 -0.18852E-02 -0.48104E-04 23097 0.207E-02 0.215E-02
RMM: 5 -0.800745780142E-02 -0.30338E-03 0.20788E-04 23177 0.488E-03 0.123E-02
RMM: 6 -0.816559664584E-02 -0.15814E-03 0.35674E-04 23290 0.337E-03 0.500E-03
RMM: 7 -0.812512044836E-02 0.40476E-04 0.37729E-04 24293 0.132E-03 0.265E-03
RMM: 8 -0.808993257522E-02 0.35188E-04 0.42063E-04 24466 0.100E-03 0.129E-03
RMM: 9 -0.806324025235E-02 0.26692E-04 0.42828E-04 25628 0.645E-04 0.591E-04
RMM: 10 -0.805792121697E-02 0.53190E-05 0.47477E-04 28315 0.379E-04 0.309E-04
RMM: 11 -0.805520899697E-02 0.27122E-05 0.50949E-04 29424 0.338E-04 0.115E-04
RMM: 12 -0.805159874173E-02 0.36103E-05 0.55701E-04 32283 0.292E-04 0.642E-05
RMM: 13 -0.804959878938E-02 0.20000E-05 0.58091E-04 32559 0.288E-04 0.249E-05
RMM: 14 -0.805152325270E-02 -0.19245E-05 0.56249E-04 32955 0.283E-04 0.145E-05
first order change of Fermi-energy -7.674551628678583E-002
force on displaced ion 32 direction 1 : -28.898 -1.162 -2.289
Born effective charge ion 32 direction 1 : 3.408 0.024 0.738
Linear response progress:
Degree of freedom: 95/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.277387329966E-01 -0.27739E-01 -0.61262E-02 36998 0.232E-01
RMM: 2 -0.465304233898E-02 0.23086E-01 -0.81552E-03 21671 0.753E-02 0.220E-01
RMM: 3 -0.649093622627E-02 -0.18379E-02 -0.68046E-04 22754 0.197E-02 0.131E-01
RMM: 4 -0.765045778385E-02 -0.11595E-02 -0.82053E-04 23023 0.221E-02 0.210E-02
RMM: 5 -0.804638059494E-02 -0.39592E-03 -0.51625E-05 23090 0.602E-03 0.118E-02
RMM: 6 -0.809876693690E-02 -0.52386E-04 0.13385E-05 23447 0.266E-03 0.595E-03
RMM: 7 -0.809851501155E-02 0.25193E-06 0.24298E-05 23592 0.181E-03 0.312E-03
first order change of Fermi-energy -5.329032509430176E-002
force on displaced ion 32 direction 2 : -1.162 -36.837 -3.063
Born effective charge ion 32 direction 2 : 0.329 3.207 -0.045
Linear response progress:
Degree of freedom: 96/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.224106378563E-01 -0.22411E-01 -0.37013E-02 37375 0.221E-01
RMM: 2 -0.438940740555E-02 0.18021E-01 -0.66844E-03 21926 0.721E-02 0.194E-01
RMM: 3 -0.644919531287E-02 -0.20598E-02 -0.57621E-04 22944 0.188E-02 0.118E-01
RMM: 4 -0.794706391274E-02 -0.14979E-02 -0.86615E-04 23119 0.214E-02 0.226E-02
RMM: 5 -0.831058094947E-02 -0.36352E-03 -0.16055E-04 23142 0.581E-03 0.108E-02
RMM: 6 -0.837060692459E-02 -0.60026E-04 -0.12662E-04 23468 0.261E-03 0.542E-03
RMM: 7 -0.835629055771E-02 0.14316E-04 -0.14012E-04 24030 0.133E-03 0.263E-03
RMM: 8 -0.831733277696E-02 0.38958E-04 -0.14358E-04 24635 0.893E-04 0.120E-03
RMM: 9 -0.828945868819E-02 0.27874E-04 -0.14437E-04 25714 0.594E-04 0.585E-04
RMM: 10 -0.828665087156E-02 0.28078E-05 -0.14577E-04 27810 0.368E-04 0.233E-04
RMM: 11 -0.828680841206E-02 -0.15754E-06 -0.14635E-04 30500 0.290E-04 0.113E-04
RMM: 12 -0.828905136046E-02 -0.22429E-05 -0.15751E-04 31923 0.264E-04 0.495E-05
RMM: 13 -0.828926742603E-02 -0.21607E-06 -0.15979E-04 32489 0.256E-04 0.226E-05
RMM: 14 -0.828926970217E-02 -0.22761E-08 -0.15982E-04 32384 0.254E-04 0.114E-05
first order change of Fermi-energy -0.180725404807691
force on displaced ion 32 direction 3 : -2.289 -3.047 -32.612
Born effective charge ion 32 direction 3 : 0.433 -0.043 3.280
Linear response progress:
Degree of freedom: 97/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.238649916624E-01 -0.23865E-01 -0.51785E-02 37282 0.211E-01
RMM: 2 -0.509771787686E-02 0.18767E-01 -0.62052E-03 21913 0.681E-02 0.200E-01
RMM: 3 -0.734137877771E-02 -0.22437E-02 -0.58636E-04 22421 0.188E-02 0.121E-01
RMM: 4 -0.866743533063E-02 -0.13261E-02 -0.83909E-04 22789 0.212E-02 0.248E-02
RMM: 5 -0.910117616552E-02 -0.43374E-03 -0.11328E-04 22967 0.657E-03 0.118E-02
RMM: 6 -0.905352051259E-02 0.47656E-04 -0.19777E-05 23274 0.310E-03 0.587E-03
RMM: 7 -0.906096189356E-02 -0.74414E-05 -0.67964E-06 23267 0.150E-03 0.273E-03
first order change of Fermi-energy -7.442523985021210E-002
force on displaced ion 33 direction 1 : -37.133 1.000 -1.516
Born effective charge ion 33 direction 1 : 2.726 -0.457 0.537
Linear response progress:
Degree of freedom: 98/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.299181472879E-01 -0.29918E-01 -0.67306E-02 37265 0.238E-01
RMM: 2 -0.577448070683E-02 0.24144E-01 -0.77880E-03 22027 0.755E-02 0.222E-01
RMM: 3 -0.765419020176E-02 -0.18797E-02 -0.71001E-04 22662 0.201E-02 0.133E-01
RMM: 4 -0.866031329756E-02 -0.10061E-02 -0.95731E-04 23045 0.227E-02 0.215E-02
RMM: 5 -0.899311245986E-02 -0.33280E-03 -0.11547E-04 23130 0.644E-03 0.121E-02
RMM: 6 -0.901531360105E-02 -0.22201E-04 -0.56490E-05 23456 0.266E-03 0.604E-03
RMM: 7 -0.897450269945E-02 0.40811E-04 -0.69326E-05 23547 0.178E-03 0.315E-03
RMM: 8 -0.889129544598E-02 0.83207E-04 -0.90389E-05 24097 0.124E-03 0.117E-03
RMM: 9 -0.888053923092E-02 0.10756E-04 -0.10371E-04 25775 0.592E-04 0.813E-04
RMM: 10 -0.887563457299E-02 0.49047E-05 -0.11249E-04 26600 0.460E-04 0.313E-04
RMM: 11 -0.887788971056E-02 -0.22551E-05 -0.11193E-04 29500 0.322E-04 0.148E-04
RMM: 12 -0.887965461642E-02 -0.17649E-05 -0.11320E-04 31267 0.280E-04 0.750E-05
RMM: 13 -0.887933236535E-02 0.32225E-06 -0.10720E-04 31467 0.272E-04 0.297E-05
RMM: 14 -0.887984647856E-02 -0.51411E-06 -0.11508E-04 32154 0.266E-04 0.144E-05
first order change of Fermi-energy -0.204980203335142
force on displaced ion 33 direction 2 : 0.984 -39.393 0.493
Born effective charge ion 33 direction 2 : 0.028 3.319 0.071
Linear response progress:
Degree of freedom: 99/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.289083166942E-01 -0.28908E-01 -0.69705E-02 37361 0.231E-01
RMM: 2 -0.560985507368E-02 0.23298E-01 -0.78023E-03 21871 0.736E-02 0.217E-01
RMM: 3 -0.749449493119E-02 -0.18846E-02 -0.73053E-04 22456 0.200E-02 0.131E-01
RMM: 4 -0.848982904544E-02 -0.99533E-03 -0.82161E-04 22915 0.224E-02 0.234E-02
RMM: 5 -0.885879777760E-02 -0.36897E-03 0.11578E-05 23054 0.679E-03 0.120E-02
RMM: 6 -0.884363619312E-02 0.15162E-04 0.12555E-04 23343 0.288E-03 0.599E-03
RMM: 7 -0.882768933115E-02 0.15947E-04 0.15495E-04 23284 0.167E-03 0.308E-03
RMM: 8 -0.875517853941E-02 0.72511E-04 0.17292E-04 24108 0.113E-03 0.116E-03
RMM: 9 -0.873806869643E-02 0.17110E-04 0.18597E-04 25490 0.607E-04 0.765E-04
RMM: 10 -0.872894150077E-02 0.91272E-05 0.18730E-04 26537 0.431E-04 0.363E-04
RMM: 11 -0.873207924870E-02 -0.31377E-05 0.18935E-04 29216 0.315E-04 0.129E-04
RMM: 12 -0.873398421401E-02 -0.19050E-05 0.18753E-04 32061 0.266E-04 0.771E-05
RMM: 13 -0.873507015179E-02 -0.10859E-05 0.18224E-04 32169 0.259E-04 0.273E-05
RMM: 14 -0.873528516660E-02 -0.21501E-06 0.17874E-04 32842 0.254E-04 0.141E-05
first order change of Fermi-energy 3.183961124438861E-002
force on displaced ion 33 direction 3 : -1.509 0.491 -38.836
Born effective charge ion 33 direction 3 : 0.648 -0.276 3.025
Linear response progress:
Degree of freedom: 100/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128762173509E-01 -0.12876E-01 -0.81305E-03 36626 0.166E-01
RMM: 2 -0.281126016315E-02 0.10065E-01 -0.54498E-03 21628 0.521E-02 0.173E-01
RMM: 3 -0.486812606648E-02 -0.20569E-02 -0.29695E-04 22872 0.136E-02 0.107E-01
RMM: 4 -0.644504104868E-02 -0.15769E-02 -0.48964E-04 23000 0.161E-02 0.195E-02
RMM: 5 -0.667080500585E-02 -0.22576E-03 -0.40440E-05 22906 0.455E-03 0.883E-03
RMM: 6 -0.666153235743E-02 0.92726E-05 -0.43184E-06 23345 0.183E-03 0.470E-03
first order change of Fermi-energy -2.604278082309897E-002
force on displaced ion 34 direction 1 : -32.252 -0.385 -1.277
Born effective charge ion 34 direction 1 : 2.430 -0.255 -0.368
Linear response progress:
Degree of freedom: 101/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.306122976136E-01 -0.30612E-01 -0.99357E-02 36794 0.193E-01
RMM: 2 -0.530338652306E-02 0.25309E-01 -0.81522E-03 21104 0.607E-02 0.218E-01
RMM: 3 -0.682179316695E-02 -0.15184E-02 -0.43287E-04 22811 0.156E-02 0.133E-01
RMM: 4 -0.756551486893E-02 -0.74372E-03 -0.70451E-04 23157 0.183E-02 0.206E-02
RMM: 5 -0.788349577568E-02 -0.31798E-03 -0.61088E-05 22991 0.492E-03 0.122E-02
RMM: 6 -0.787028677300E-02 0.13209E-04 -0.12961E-05 23248 0.238E-03 0.604E-03
RMM: 7 -0.782889880337E-02 0.41388E-04 -0.10590E-05 23221 0.166E-03 0.254E-03
RMM: 8 -0.776473707424E-02 0.64162E-04 -0.82156E-06 24063 0.867E-04 0.103E-03
RMM: 9 -0.774053660299E-02 0.24200E-04 -0.70953E-06 24964 0.480E-04 0.641E-04
RMM: 10 -0.773295775705E-02 0.75788E-05 -0.74971E-06 25907 0.344E-04 0.318E-04
first order change of Fermi-energy -2.771316283879943E-002
force on displaced ion 34 direction 2 : -0.386 -39.663 4.313
Born effective charge ion 34 direction 2 : -0.305 2.541 0.142
Linear response progress:
Degree of freedom: 102/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156582801282E-01 -0.15658E-01 -0.25165E-02 36141 0.165E-01
RMM: 2 -0.296650877033E-02 0.12692E-01 -0.54580E-03 21527 0.545E-02 0.176E-01
RMM: 3 -0.513490118998E-02 -0.21684E-02 -0.35587E-04 22748 0.151E-02 0.106E-01
RMM: 4 -0.656902464744E-02 -0.14341E-02 -0.48670E-04 23028 0.157E-02 0.195E-02
RMM: 5 -0.679276673404E-02 -0.22374E-03 -0.46290E-05 23092 0.379E-03 0.101E-02
RMM: 6 -0.681488180322E-02 -0.22115E-04 -0.29431E-05 23170 0.218E-03 0.493E-03
RMM: 7 -0.680525357612E-02 0.96282E-05 -0.28515E-05 23489 0.121E-03 0.213E-03
first order change of Fermi-energy -7.969591555406774E-003
force on displaced ion 34 direction 3 : -1.275 4.328 -28.587
Born effective charge ion 34 direction 3 : -0.224 0.305 2.437
Linear response progress:
Degree of freedom: 103/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.230639428341E-01 -0.23064E-01 -0.41127E-02 36750 0.193E-01
RMM: 2 -0.376355444324E-02 0.19300E-01 -0.77606E-03 21747 0.612E-02 0.220E-01
RMM: 3 -0.618297600523E-02 -0.24194E-02 -0.77007E-04 22568 0.173E-02 0.132E-01
RMM: 4 -0.803319277152E-02 -0.18502E-02 -0.80477E-04 22841 0.181E-02 0.217E-02
RMM: 5 -0.834563731354E-02 -0.31244E-03 -0.15244E-04 23133 0.480E-03 0.108E-02
RMM: 6 -0.841359993319E-02 -0.67963E-04 -0.11244E-04 23324 0.254E-03 0.596E-03
RMM: 7 -0.841815945727E-02 -0.45595E-05 -0.11690E-04 23386 0.143E-03 0.269E-03
RMM: 8 -0.836131748333E-02 0.56842E-04 -0.11230E-04 24013 0.105E-03 0.131E-03
RMM: 9 -0.833546698612E-02 0.25850E-04 -0.13343E-04 24934 0.547E-04 0.687E-04
RMM: 10 -0.832105237379E-02 0.14415E-04 -0.12784E-04 26542 0.321E-04 0.308E-04
RMM: 11 -0.831962963610E-02 0.14227E-05 -0.13846E-04 28796 0.239E-04 0.136E-04
RMM: 12 -0.832139405724E-02 -0.17644E-05 -0.14767E-04 31394 0.198E-04 0.687E-05
RMM: 13 -0.832181438172E-02 -0.42032E-06 -0.14964E-04 31699 0.191E-04 0.259E-05
RMM: 14 -0.832173293032E-02 0.81451E-07 -0.15575E-04 31931 0.185E-04 0.132E-05
first order change of Fermi-energy -0.186030770935602
force on displaced ion 35 direction 1 : -37.863 -1.741 -5.043
Born effective charge ion 35 direction 1 : 2.516 0.405 -0.027
Linear response progress:
Degree of freedom: 104/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.290988160270E-01 -0.29099E-01 -0.66097E-02 36755 0.227E-01
RMM: 2 -0.563124434131E-02 0.23468E-01 -0.87843E-03 21611 0.722E-02 0.226E-01
RMM: 3 -0.745592732606E-02 -0.18247E-02 -0.77012E-04 22706 0.192E-02 0.136E-01
RMM: 4 -0.870049566973E-02 -0.12446E-02 -0.74674E-04 23148 0.224E-02 0.219E-02
RMM: 5 -0.908010778156E-02 -0.37961E-03 0.14973E-04 23141 0.602E-03 0.128E-02
RMM: 6 -0.919403004106E-02 -0.11392E-03 0.25842E-04 23398 0.281E-03 0.643E-03
RMM: 7 -0.917550047398E-02 0.18530E-04 0.30573E-04 23609 0.190E-03 0.321E-03
RMM: 8 -0.913002264476E-02 0.45478E-04 0.32805E-04 24230 0.118E-03 0.132E-03
RMM: 9 -0.910636715991E-02 0.23655E-04 0.32511E-04 25687 0.662E-04 0.803E-04
RMM: 10 -0.910995843488E-02 -0.35913E-05 0.33073E-04 27014 0.445E-04 0.308E-04
RMM: 11 -0.911139396926E-02 -0.14355E-05 0.32673E-04 29449 0.339E-04 0.137E-04
RMM: 12 -0.911200353760E-02 -0.60957E-06 0.33554E-04 31435 0.298E-04 0.674E-05
RMM: 13 -0.911320095778E-02 -0.11974E-05 0.32373E-04 31872 0.289E-04 0.249E-05
RMM: 14 -0.911219938667E-02 0.10016E-05 0.33966E-04 32264 0.285E-04 0.145E-05
first order change of Fermi-energy -0.474609842906876
force on displaced ion 35 direction 2 : -1.732 -39.086 -0.780
Born effective charge ion 35 direction 2 : -0.145 3.351 -0.021
Linear response progress:
Degree of freedom: 105/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.203764416340E-01 -0.20376E-01 -0.21556E-02 37059 0.204E-01
RMM: 2 -0.539332866385E-02 0.14983E-01 -0.56171E-03 21399 0.652E-02 0.195E-01
RMM: 3 -0.748730204525E-02 -0.20940E-02 -0.64085E-05 22757 0.176E-02 0.119E-01
RMM: 4 -0.896896856042E-02 -0.14817E-02 0.12691E-04 23206 0.206E-02 0.221E-02
RMM: 5 -0.940970434965E-02 -0.44074E-03 0.10744E-03 23110 0.625E-03 0.105E-02
RMM: 6 -0.941946803139E-02 -0.97637E-05 0.12323E-03 23534 0.238E-03 0.572E-03
RMM: 7 -0.940219535807E-02 0.17273E-04 0.12982E-03 23530 0.153E-03 0.271E-03
RMM: 8 -0.937594236728E-02 0.26253E-04 0.13175E-03 24499 0.902E-04 0.118E-03
RMM: 9 -0.936375824740E-02 0.12184E-04 0.13395E-03 25484 0.589E-04 0.695E-04
RMM: 10 -0.936365117256E-02 0.10707E-06 0.13627E-03 27137 0.381E-04 0.291E-04
RMM: 11 -0.936458400868E-02 -0.93284E-06 0.13686E-03 29494 0.297E-04 0.127E-04
RMM: 12 -0.936624027518E-02 -0.16563E-05 0.13783E-03 31674 0.259E-04 0.548E-05
RMM: 13 -0.936708085484E-02 -0.84058E-06 0.13735E-03 32313 0.250E-04 0.230E-05
RMM: 14 -0.936822054771E-02 -0.11397E-05 0.13621E-03 32515 0.247E-04 0.120E-05
first order change of Fermi-energy 0.450162432421025
force on displaced ion 35 direction 3 : -5.047 -0.783 -30.770
Born effective charge ion 35 direction 3 : -0.691 -0.043 3.105
Linear response progress:
Degree of freedom: 106/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116149552728E-01 -0.11615E-01 -0.14441E-02 35580 0.169E-01
RMM: 2 -0.145383075993E-02 0.10161E-01 -0.42614E-03 22065 0.555E-02 0.138E-01
RMM: 3 -0.425181166471E-02 -0.27980E-02 -0.37441E-04 22885 0.147E-02 0.851E-02
RMM: 4 -0.657372177938E-02 -0.23219E-02 -0.54450E-04 23015 0.176E-02 0.189E-02
RMM: 5 -0.685521435457E-02 -0.28149E-03 -0.61846E-05 23036 0.500E-03 0.888E-03
RMM: 6 -0.687444498104E-02 -0.19231E-04 -0.56372E-06 23385 0.213E-03 0.444E-03
RMM: 7 -0.681326106036E-02 0.61184E-04 0.32632E-06 23373 0.141E-03 0.200E-03
RMM: 8 -0.678133420679E-02 0.31927E-04 0.14142E-05 24665 0.647E-04 0.111E-03
RMM: 9 -0.676093219255E-02 0.20402E-04 0.21578E-05 25049 0.527E-04 0.574E-04
RMM: 10 -0.676194648451E-02 -0.10143E-05 0.26291E-05 27378 0.296E-04 0.207E-04
first order change of Fermi-energy -6.578393727640908E-003
force on displaced ion 36 direction 1 : -26.093 0.630 -0.314
Born effective charge ion 36 direction 1 : 2.545 -0.582 0.159
Linear response progress:
Degree of freedom: 107/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.293823901571E-01 -0.29382E-01 -0.10081E-01 37072 0.229E-01
RMM: 2 -0.391251336032E-02 0.25470E-01 -0.83312E-03 21537 0.738E-02 0.206E-01
RMM: 3 -0.539075691753E-02 -0.14782E-02 -0.77009E-04 22924 0.189E-02 0.125E-01
RMM: 4 -0.622210122587E-02 -0.83134E-03 -0.84870E-04 23089 0.215E-02 0.208E-02
RMM: 5 -0.647954298351E-02 -0.25744E-03 -0.12672E-04 23148 0.563E-03 0.119E-02
RMM: 6 -0.653603069329E-02 -0.56488E-04 -0.10294E-04 23444 0.301E-03 0.556E-03
RMM: 7 -0.645959823599E-02 0.76432E-04 -0.10016E-04 24128 0.146E-03 0.297E-03
RMM: 8 -0.636009756439E-02 0.99501E-04 -0.10479E-04 24554 0.115E-03 0.131E-03
RMM: 9 -0.632665105364E-02 0.33447E-04 -0.10510E-04 26033 0.652E-04 0.670E-04
RMM: 10 -0.632740807948E-02 -0.75703E-06 -0.12017E-04 27998 0.417E-04 0.298E-04
RMM: 11 -0.632830698778E-02 -0.89891E-06 -0.13020E-04 29483 0.356E-04 0.117E-04
RMM: 12 -0.632914654629E-02 -0.83956E-06 -0.13861E-04 31778 0.314E-04 0.627E-05
RMM: 13 -0.632955078555E-02 -0.40424E-06 -0.13712E-04 32400 0.306E-04 0.250E-05
RMM: 14 -0.632924484131E-02 0.30594E-06 -0.13507E-04 32632 0.303E-04 0.144E-05
first order change of Fermi-energy -9.753356820443315E-002
force on displaced ion 36 direction 2 : 0.632 -33.138 -0.898
Born effective charge ion 36 direction 2 : 0.243 3.485 -0.011
Linear response progress:
Degree of freedom: 108/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.222431692350E-01 -0.22243E-01 -0.66980E-02 37178 0.206E-01
RMM: 2 -0.313929575129E-02 0.19104E-01 -0.55934E-03 21447 0.669E-02 0.181E-01
RMM: 3 -0.494164400163E-02 -0.18023E-02 -0.61705E-04 22823 0.178E-02 0.112E-01
RMM: 4 -0.602409568687E-02 -0.10825E-02 -0.96090E-04 23113 0.208E-02 0.228E-02
RMM: 5 -0.634900901744E-02 -0.32491E-03 -0.41461E-04 23122 0.613E-03 0.109E-02
RMM: 6 -0.637807333821E-02 -0.29064E-04 -0.39317E-04 23491 0.257E-03 0.555E-03
RMM: 7 -0.632303247741E-02 0.55041E-04 -0.44234E-04 23740 0.154E-03 0.275E-03
RMM: 8 -0.628013833275E-02 0.42894E-04 -0.46437E-04 24607 0.896E-04 0.134E-03
RMM: 9 -0.625400537041E-02 0.26133E-04 -0.48183E-04 25469 0.648E-04 0.642E-04
RMM: 10 -0.625567466982E-02 -0.16693E-05 -0.48132E-04 27643 0.382E-04 0.264E-04
RMM: 11 -0.625649956907E-02 -0.82490E-06 -0.48987E-04 30391 0.297E-04 0.123E-04
RMM: 12 -0.625880624076E-02 -0.23067E-05 -0.49798E-04 32165 0.266E-04 0.627E-05
RMM: 13 -0.626049159477E-02 -0.16854E-05 -0.50677E-04 32671 0.259E-04 0.254E-05
RMM: 14 -0.625948274387E-02 0.10089E-05 -0.49507E-04 33029 0.255E-04 0.136E-05
first order change of Fermi-energy -7.062596579892055E-002
force on displaced ion 36 direction 3 : -0.312 -0.899 -29.644
Born effective charge ion 36 direction 3 : 0.048 0.055 3.120
Linear response progress:
Degree of freedom: 109/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163251563010E-01 -0.16325E-01 -0.27595E-02 36524 0.195E-01
RMM: 2 -0.222546295500E-02 0.14100E-01 -0.51351E-03 22191 0.600E-02 0.182E-01
RMM: 3 -0.533217041948E-02 -0.31067E-02 -0.54393E-04 22629 0.173E-02 0.113E-01
RMM: 4 -0.761301274401E-02 -0.22808E-02 -0.65090E-04 22803 0.195E-02 0.222E-02
RMM: 5 -0.788056083082E-02 -0.26755E-03 -0.38565E-05 22923 0.598E-03 0.990E-03
RMM: 6 -0.786190212693E-02 0.18659E-04 0.35265E-05 23341 0.211E-03 0.497E-03
RMM: 7 -0.780401504343E-02 0.57887E-04 0.44203E-05 23107 0.144E-03 0.274E-03
RMM: 8 -0.775747681171E-02 0.46538E-04 0.47022E-05 23894 0.845E-04 0.835E-04
RMM: 9 -0.774491993566E-02 0.12557E-04 0.50050E-05 25499 0.393E-04 0.555E-04
RMM: 10 -0.774333802964E-02 0.15819E-05 0.53466E-05 26567 0.279E-04 0.187E-04
first order change of Fermi-energy 6.500486917623283E-002
force on displaced ion 37 direction 1 : -34.947 0.202 -1.068
Born effective charge ion 37 direction 1 : 2.217 0.428 0.690
Linear response progress:
Degree of freedom: 110/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.352472209299E-01 -0.35247E-01 -0.91174E-02 37115 0.250E-01
RMM: 2 -0.650229918480E-02 0.28745E-01 -0.97008E-03 21616 0.803E-02 0.250E-01
RMM: 3 -0.789848595183E-02 -0.13962E-02 -0.83932E-04 22526 0.213E-02 0.148E-01
RMM: 4 -0.815260799968E-02 -0.25412E-03 -0.10265E-03 23053 0.232E-02 0.220E-02
RMM: 5 -0.844349918523E-02 -0.29089E-03 -0.17804E-04 23163 0.673E-03 0.127E-02
RMM: 6 -0.842076320837E-02 0.22736E-04 -0.92811E-05 23420 0.276E-03 0.665E-03
RMM: 7 -0.837885050033E-02 0.41913E-04 -0.10100E-04 23436 0.215E-03 0.335E-03
RMM: 8 -0.826405244058E-02 0.11480E-03 -0.11159E-04 24082 0.138E-03 0.169E-03
RMM: 9 -0.824267900955E-02 0.21373E-04 -0.11214E-04 24951 0.732E-04 0.845E-04
RMM: 10 -0.823706339990E-02 0.56156E-05 -0.11434E-04 26576 0.441E-04 0.419E-04
RMM: 11 -0.823637208031E-02 0.69132E-06 -0.11477E-04 28515 0.335E-04 0.145E-04
RMM: 12 -0.823697678617E-02 -0.60471E-06 -0.11838E-04 31484 0.269E-04 0.846E-05
RMM: 13 -0.823795711555E-02 -0.98033E-06 -0.11999E-04 31889 0.260E-04 0.347E-05
RMM: 14 -0.823843626716E-02 -0.47915E-06 -0.12356E-04 32654 0.254E-04 0.156E-05
first order change of Fermi-energy -0.506075736045380
force on displaced ion 37 direction 2 : 0.199 -40.824 0.349
Born effective charge ion 37 direction 2 : 0.104 3.598 -0.121
Linear response progress:
Degree of freedom: 111/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.271813916154E-01 -0.27181E-01 -0.64452E-02 36993 0.228E-01
RMM: 2 -0.477516297431E-02 0.22406E-01 -0.83809E-03 22004 0.716E-02 0.220E-01
RMM: 3 -0.682896643039E-02 -0.20538E-02 -0.80418E-04 22480 0.195E-02 0.132E-01
RMM: 4 -0.784370981180E-02 -0.10147E-02 -0.95993E-04 22800 0.212E-02 0.210E-02
RMM: 5 -0.804709871807E-02 -0.20339E-03 -0.31065E-04 23096 0.623E-03 0.113E-02
RMM: 6 -0.802802591547E-02 0.19073E-04 -0.29532E-04 23369 0.250E-03 0.581E-03
RMM: 7 -0.797630549068E-02 0.51720E-04 -0.33878E-04 23323 0.187E-03 0.312E-03
RMM: 8 -0.789055955850E-02 0.85746E-04 -0.34934E-04 24024 0.118E-03 0.121E-03
RMM: 9 -0.787272636335E-02 0.17833E-04 -0.38202E-04 25320 0.579E-04 0.744E-04
RMM: 10 -0.786942394800E-02 0.33024E-05 -0.40530E-04 26301 0.414E-04 0.238E-04
RMM: 11 -0.787286084207E-02 -0.34369E-05 -0.43397E-04 29873 0.282E-04 0.116E-04
RMM: 12 -0.787638000420E-02 -0.35192E-05 -0.46704E-04 31654 0.251E-04 0.563E-05
RMM: 13 -0.787797191035E-02 -0.15919E-05 -0.47445E-04 32059 0.244E-04 0.285E-05
RMM: 14 -0.787969919895E-02 -0.17273E-05 -0.49314E-04 32334 0.241E-04 0.120E-05
first order change of Fermi-energy -1.535633061509611E-002
force on displaced ion 37 direction 3 : -1.073 0.349 -39.227
Born effective charge ion 37 direction 3 : 0.809 0.327 2.826
Linear response progress:
Degree of freedom: 112/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.197582782652E-01 -0.19758E-01 -0.60357E-02 36741 0.195E-01
RMM: 2 -0.258970289242E-02 0.17169E-01 -0.54809E-03 21854 0.637E-02 0.176E-01
RMM: 3 -0.481752994474E-02 -0.22278E-02 -0.55634E-04 22828 0.173E-02 0.107E-01
RMM: 4 -0.633201907606E-02 -0.15145E-02 -0.92820E-04 22953 0.196E-02 0.250E-02
RMM: 5 -0.677751571292E-02 -0.44550E-03 -0.44572E-04 22958 0.641E-03 0.112E-02
RMM: 6 -0.676312976087E-02 0.14386E-04 -0.41201E-04 23321 0.262E-03 0.553E-03
RMM: 7 -0.674592071402E-02 0.17209E-04 -0.48943E-04 23238 0.148E-03 0.263E-03
RMM: 8 -0.672025283534E-02 0.25668E-04 -0.55584E-04 24364 0.777E-04 0.130E-03
RMM: 9 -0.669460720005E-02 0.25646E-04 -0.62451E-04 24906 0.623E-04 0.638E-04
RMM: 10 -0.669326499609E-02 0.13422E-05 -0.65912E-04 26872 0.345E-04 0.252E-04
RMM: 11 -0.669406331023E-02 -0.79831E-06 -0.66816E-04 30025 0.244E-04 0.128E-04
RMM: 12 -0.669469134569E-02 -0.62804E-06 -0.66369E-04 31579 0.218E-04 0.552E-05
RMM: 13 -0.669441724014E-02 0.27411E-06 -0.66171E-04 32053 0.210E-04 0.241E-05
RMM: 14 -0.669414598717E-02 0.27125E-06 -0.66829E-04 32268 0.206E-04 0.121E-05
first order change of Fermi-energy -0.103053355349597
force on displaced ion 38 direction 1 : -33.429 2.328 -1.448
Born effective charge ion 38 direction 1 : 2.580 -0.317 -0.349
Linear response progress:
Degree of freedom: 113/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.260119482644E-01 -0.26012E-01 -0.71302E-02 36833 0.213E-01
RMM: 2 -0.514887812183E-02 0.20863E-01 -0.67926E-03 21581 0.698E-02 0.197E-01
RMM: 3 -0.674608571007E-02 -0.15972E-02 -0.57403E-04 22817 0.181E-02 0.119E-01
RMM: 4 -0.748863444712E-02 -0.74255E-03 -0.72215E-04 23077 0.202E-02 0.212E-02
RMM: 5 -0.782558857041E-02 -0.33695E-03 -0.76181E-05 23142 0.608E-03 0.106E-02
RMM: 6 -0.779121468508E-02 0.34374E-04 0.88622E-07 23572 0.241E-03 0.567E-03
RMM: 7 -0.773669561721E-02 0.54519E-04 0.79192E-06 23815 0.154E-03 0.271E-03
RMM: 8 -0.766379029740E-02 0.72905E-04 0.10635E-05 24623 0.103E-03 0.125E-03
RMM: 9 -0.764789533750E-02 0.15895E-04 0.12935E-05 26164 0.617E-04 0.671E-04
RMM: 10 -0.764396197498E-02 0.39334E-05 0.14750E-05 27783 0.433E-04 0.249E-04
first order change of Fermi-energy -7.842794967991562E-002
force on displaced ion 38 direction 2 : 2.327 -32.366 -4.660
Born effective charge ion 38 direction 2 : -0.344 3.729 0.254
Linear response progress:
Degree of freedom: 114/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205088658423E-01 -0.20509E-01 -0.59883E-02 37258 0.203E-01
RMM: 2 -0.261445163156E-02 0.17894E-01 -0.59331E-03 21779 0.656E-02 0.182E-01
RMM: 3 -0.490594367715E-02 -0.22915E-02 -0.53115E-04 22897 0.171E-02 0.110E-01
RMM: 4 -0.658207253580E-02 -0.16761E-02 -0.77396E-04 23042 0.196E-02 0.206E-02
RMM: 5 -0.693496512976E-02 -0.35289E-03 -0.23598E-04 23077 0.558E-03 0.102E-02
RMM: 6 -0.695808619814E-02 -0.23121E-04 -0.20519E-04 23453 0.250E-03 0.519E-03
RMM: 7 -0.693274958798E-02 0.25337E-04 -0.22013E-04 23700 0.132E-03 0.253E-03
RMM: 8 -0.688605624276E-02 0.46693E-04 -0.22829E-04 24512 0.887E-04 0.123E-03
RMM: 9 -0.686354119972E-02 0.22515E-04 -0.23300E-04 25652 0.587E-04 0.592E-04
RMM: 10 -0.685957334881E-02 0.39679E-05 -0.22587E-04 27878 0.360E-04 0.221E-04
RMM: 11 -0.686059515894E-02 -0.10218E-05 -0.21708E-04 31088 0.273E-04 0.117E-04
RMM: 12 -0.686022575399E-02 0.36940E-06 -0.20547E-04 32375 0.253E-04 0.526E-05
RMM: 13 -0.686141677650E-02 -0.11910E-05 -0.21768E-04 32658 0.248E-04 0.212E-05
RMM: 14 -0.686154818422E-02 -0.13141E-06 -0.22242E-04 32763 0.244E-04 0.115E-05
first order change of Fermi-energy -0.136955251615428
force on displaced ion 38 direction 3 : -1.448 -4.664 -30.568
Born effective charge ion 38 direction 3 : -0.585 0.659 2.699
Linear response progress:
Degree of freedom: 115/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104450287909E-01 -0.10445E-01 -0.23765E-02 35694 0.155E-01
RMM: 2 -0.338931426809E-03 0.10106E-01 -0.39723E-03 22146 0.465E-02 0.146E-01
RMM: 3 -0.360697304269E-02 -0.32680E-02 -0.36235E-04 22563 0.132E-02 0.897E-02
RMM: 4 -0.603019101998E-02 -0.24232E-02 -0.46843E-04 22521 0.155E-02 0.178E-02
RMM: 5 -0.616570711494E-02 -0.13552E-03 -0.43380E-05 22975 0.402E-03 0.757E-03
RMM: 6 -0.613976837682E-02 0.25939E-04 -0.21419E-05 23417 0.175E-03 0.370E-03
RMM: 7 -0.608551802899E-02 0.54250E-04 -0.19315E-05 23643 0.922E-04 0.192E-03
RMM: 8 -0.604311199850E-02 0.42406E-04 -0.19200E-05 24367 0.660E-04 0.997E-04
RMM: 9 -0.603677908113E-02 0.63329E-05 -0.20184E-05 25383 0.418E-04 0.483E-04
first order change of Fermi-energy 0.457830434136242
force on displaced ion 39 direction 1 : -31.036 2.280 -2.816
Born effective charge ion 39 direction 1 : 2.010 -0.293 -0.418
Linear response progress:
Degree of freedom: 116/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.298951062259E-01 -0.29895E-01 -0.98597E-02 37036 0.217E-01
RMM: 2 -0.465840738352E-02 0.25237E-01 -0.78623E-03 21440 0.701E-02 0.212E-01
RMM: 3 -0.604558980706E-02 -0.13872E-02 -0.65184E-04 22853 0.186E-02 0.129E-01
RMM: 4 -0.638685355150E-02 -0.34126E-03 -0.76459E-04 23174 0.215E-02 0.223E-02
RMM: 5 -0.671799179955E-02 -0.33114E-03 0.29955E-05 23072 0.607E-03 0.122E-02
RMM: 6 -0.673898041623E-02 -0.20989E-04 0.92440E-05 23527 0.268E-03 0.602E-03
RMM: 7 -0.669357194102E-02 0.45408E-04 0.93096E-05 23894 0.152E-03 0.303E-03
RMM: 8 -0.660672103248E-02 0.86851E-04 0.10054E-04 24213 0.118E-03 0.131E-03
RMM: 9 -0.659512956686E-02 0.11591E-04 0.11504E-04 25736 0.618E-04 0.678E-04
RMM: 10 -0.658683677914E-02 0.82928E-05 0.13580E-04 27723 0.390E-04 0.339E-04
RMM: 11 -0.658881650819E-02 -0.19797E-05 0.15134E-04 29134 0.333E-04 0.116E-04
RMM: 12 -0.658906464733E-02 -0.24814E-06 0.16498E-04 32230 0.280E-04 0.666E-05
RMM: 13 -0.658901684699E-02 0.47800E-07 0.16615E-04 32328 0.274E-04 0.254E-05
RMM: 14 -0.658829725753E-02 0.71959E-06 0.17153E-04 32848 0.269E-04 0.151E-05
first order change of Fermi-energy -1.00169563943710
force on displaced ion 39 direction 2 : 2.279 -33.926 -4.443
Born effective charge ion 39 direction 2 : -0.061 3.478 -0.078
Linear response progress:
Degree of freedom: 117/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.225465198524E-01 -0.22547E-01 -0.64768E-02 36231 0.196E-01
RMM: 2 -0.270376811304E-02 0.19843E-01 -0.57284E-03 21625 0.605E-02 0.219E-01
RMM: 3 -0.488152492773E-02 -0.21778E-02 -0.72457E-04 22405 0.180E-02 0.133E-01
RMM: 4 -0.588771345098E-02 -0.10062E-02 -0.93853E-04 22880 0.200E-02 0.234E-02
RMM: 5 -0.609190429010E-02 -0.20419E-03 -0.20001E-04 23101 0.607E-03 0.108E-02
RMM: 6 -0.609171671507E-02 0.18758E-06 -0.12192E-04 23475 0.260E-03 0.573E-03
RMM: 7 -0.608616780499E-02 0.55489E-05 -0.13959E-04 23482 0.147E-03 0.280E-03
RMM: 8 -0.601694142588E-02 0.69226E-04 -0.16328E-04 24011 0.112E-03 0.110E-03
RMM: 9 -0.600834697598E-02 0.85944E-05 -0.15931E-04 25203 0.561E-04 0.770E-04
RMM: 10 -0.600661449649E-02 0.17325E-05 -0.15926E-04 26121 0.399E-04 0.288E-04
RMM: 11 -0.600735581981E-02 -0.74132E-06 -0.15151E-04 28877 0.282E-04 0.144E-04
RMM: 12 -0.600800308974E-02 -0.64727E-06 -0.14645E-04 31425 0.236E-04 0.854E-05
RMM: 13 -0.600893132648E-02 -0.92824E-06 -0.14184E-04 31510 0.231E-04 0.453E-05
RMM: 14 -0.600876855763E-02 0.16277E-06 -0.14192E-04 32180 0.225E-04 0.227E-05
first order change of Fermi-energy -1.03309834107562
force on displaced ion 39 direction 3 : -2.808 -4.445 -36.075
Born effective charge ion 39 direction 3 : -0.512 0.209 2.526
Linear response progress:
Degree of freedom: 118/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.229806097176E-01 -0.22981E-01 -0.83842E-03 36477 0.212E-01
RMM: 2 -0.695429226000E-02 0.16026E-01 -0.71913E-03 21760 0.648E-02 0.229E-01
RMM: 3 -0.872091925543E-02 -0.17666E-02 -0.79059E-04 22915 0.185E-02 0.138E-01
RMM: 4 -0.965367100160E-02 -0.93275E-03 -0.88706E-04 23407 0.210E-02 0.227E-02
RMM: 5 -0.100248437517E-01 -0.37117E-03 0.84276E-05 23229 0.502E-03 0.130E-02
RMM: 6 -0.101879512986E-01 -0.16311E-03 0.14883E-04 23344 0.319E-03 0.593E-03
RMM: 7 -0.102001181476E-01 -0.12167E-04 0.17023E-04 23986 0.147E-03 0.333E-03
RMM: 8 -0.101197860967E-01 0.80332E-04 0.16698E-04 24105 0.134E-03 0.132E-03
RMM: 9 -0.101097064113E-01 0.10080E-04 0.18231E-04 25462 0.601E-04 0.784E-04
RMM: 10 -0.101043368354E-01 0.53696E-05 0.19247E-04 26645 0.426E-04 0.277E-04
RMM: 11 -0.101076025777E-01 -0.32657E-05 0.19711E-04 29296 0.300E-04 0.139E-04
RMM: 12 -0.101080973206E-01 -0.49474E-06 0.20968E-04 31303 0.266E-04 0.675E-05
RMM: 13 -0.101082107963E-01 -0.11348E-06 0.21621E-04 32387 0.254E-04 0.331E-05
RMM: 14 -0.101073487837E-01 0.86201E-06 0.22391E-04 32679 0.252E-04 0.172E-05
first order change of Fermi-energy -2.06100772479535
force on displaced ion 40 direction 1 : -35.668 -1.173 3.768
Born effective charge ion 40 direction 1 : 4.106 -0.109 0.244
Linear response progress:
Degree of freedom: 119/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.302292116113E-01 -0.30229E-01 -0.10402E-01 37092 0.211E-01
RMM: 2 -0.390927303757E-02 0.26320E-01 -0.74344E-03 22063 0.659E-02 0.206E-01
RMM: 3 -0.635798474440E-02 -0.24487E-02 -0.59542E-04 22706 0.176E-02 0.125E-01
RMM: 4 -0.850688118811E-02 -0.21489E-02 -0.83196E-04 23068 0.212E-02 0.208E-02
RMM: 5 -0.894819851151E-02 -0.44132E-03 0.55564E-05 23049 0.528E-03 0.126E-02
RMM: 6 -0.913600319037E-02 -0.18780E-03 0.13708E-04 23180 0.288E-03 0.573E-03
RMM: 7 -0.916662783272E-02 -0.30625E-04 0.17504E-04 23471 0.163E-03 0.311E-03
RMM: 8 -0.910652624318E-02 0.60102E-04 0.19075E-04 23921 0.122E-03 0.114E-03
RMM: 9 -0.910378614871E-02 0.27401E-05 0.20638E-04 25567 0.499E-04 0.710E-04
RMM: 10 -0.909974485138E-02 0.40413E-05 0.21715E-04 26246 0.387E-04 0.271E-04
RMM: 11 -0.910297355710E-02 -0.32287E-05 0.21572E-04 29205 0.259E-04 0.144E-04
RMM: 12 -0.910362950248E-02 -0.65595E-06 0.22803E-04 30790 0.227E-04 0.627E-05
RMM: 13 -0.910518175308E-02 -0.15523E-05 0.22714E-04 32220 0.214E-04 0.307E-05
RMM: 14 -0.910545167469E-02 -0.26992E-06 0.22035E-04 32510 0.210E-04 0.162E-05
first order change of Fermi-energy 2.513255691989347E-002
force on displaced ion 40 direction 2 : -1.169 -38.096 -2.538
Born effective charge ion 40 direction 2 : -0.119 2.916 -0.587
Linear response progress:
Degree of freedom: 120/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.233033358249E-01 -0.23303E-01 -0.75414E-02 37316 0.200E-01
RMM: 2 -0.214677772937E-02 0.21157E-01 -0.64803E-03 21932 0.626E-02 0.191E-01
RMM: 3 -0.471909049758E-02 -0.25723E-02 -0.62010E-04 22888 0.169E-02 0.117E-01
RMM: 4 -0.701115849229E-02 -0.22921E-02 -0.80994E-04 23177 0.201E-02 0.200E-02
RMM: 5 -0.735392112704E-02 -0.34276E-03 -0.77010E-05 23171 0.456E-03 0.130E-02
RMM: 6 -0.759834379103E-02 -0.24442E-03 -0.51224E-05 23197 0.325E-03 0.533E-03
RMM: 7 -0.760907342283E-02 -0.10730E-04 -0.42031E-05 23816 0.149E-03 0.314E-03
RMM: 8 -0.753446995118E-02 0.74603E-04 -0.40089E-05 24071 0.117E-03 0.125E-03
RMM: 9 -0.751033574842E-02 0.24134E-04 -0.35485E-05 25673 0.536E-04 0.836E-04
RMM: 10 -0.750045535083E-02 0.98804E-05 -0.35336E-05 26173 0.440E-04 0.301E-04
first order change of Fermi-energy 0.514567606193012
force on displaced ion 40 direction 3 : 3.767 -2.537 -30.080
Born effective charge ion 40 direction 3 : 0.302 -0.815 3.192
Linear response progress:
Degree of freedom: 121/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.292267141469E-01 -0.29227E-01 -0.72342E-02 36857 0.233E-01
RMM: 2 -0.566605032510E-02 0.23561E-01 -0.81229E-03 21465 0.746E-02 0.203E-01
RMM: 3 -0.702331040898E-02 -0.13573E-02 -0.68060E-04 22954 0.187E-02 0.123E-01
RMM: 4 -0.782884338286E-02 -0.80553E-03 -0.92934E-04 23159 0.216E-02 0.218E-02
RMM: 5 -0.813128666749E-02 -0.30244E-03 -0.28461E-04 23252 0.527E-03 0.137E-02
RMM: 6 -0.828389495790E-02 -0.15261E-03 -0.34644E-04 23374 0.359E-03 0.600E-03
RMM: 7 -0.824776188142E-02 0.36133E-04 -0.42518E-04 24026 0.165E-03 0.325E-03
RMM: 8 -0.820174481606E-02 0.46017E-04 -0.52019E-04 24617 0.116E-03 0.151E-03
RMM: 9 -0.818158563561E-02 0.20159E-04 -0.58114E-04 25877 0.710E-04 0.767E-04
RMM: 10 -0.818832921744E-02 -0.67436E-05 -0.64049E-04 27945 0.438E-04 0.356E-04
RMM: 11 -0.819899692172E-02 -0.10668E-04 -0.68571E-04 29518 0.376E-04 0.129E-04
RMM: 12 -0.820697853998E-02 -0.79816E-05 -0.74362E-04 32202 0.322E-04 0.704E-05
RMM: 13 -0.821288488008E-02 -0.59063E-05 -0.79149E-04 32964 0.313E-04 0.302E-05
RMM: 14 -0.821409879892E-02 -0.12139E-05 -0.80423E-04 33339 0.309E-04 0.168E-05
first order change of Fermi-energy -4.879926821319547E-002
force on displaced ion 41 direction 1 : -29.304 -0.568 0.495
Born effective charge ion 41 direction 1 : 4.029 0.825 -0.006
Linear response progress:
Degree of freedom: 122/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146345402228E-01 -0.14635E-01 -0.95256E-03 36539 0.197E-01
RMM: 2 -0.280006993243E-02 0.11834E-01 -0.62162E-03 22188 0.615E-02 0.188E-01
RMM: 3 -0.539824696596E-02 -0.25982E-02 -0.53282E-04 22928 0.165E-02 0.115E-01
RMM: 4 -0.773350774789E-02 -0.23353E-02 -0.70523E-04 22958 0.197E-02 0.201E-02
RMM: 5 -0.812459299910E-02 -0.39109E-03 -0.35452E-05 22963 0.525E-03 0.992E-03
RMM: 6 -0.819307986061E-02 -0.68487E-04 0.21074E-05 23303 0.227E-03 0.515E-03
RMM: 7 -0.819952199809E-02 -0.64421E-05 0.25596E-05 23451 0.137E-03 0.242E-03
first order change of Fermi-energy 1.284853365424166E-003
force on displaced ion 41 direction 2 : -0.575 -34.302 -6.443
Born effective charge ion 41 direction 2 : 0.340 2.694 -0.166
Linear response progress:
Degree of freedom: 123/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.175851228233E-01 -0.17585E-01 -0.35836E-02 37345 0.207E-01
RMM: 2 -0.134524089086E-02 0.16240E-01 -0.60674E-03 21769 0.662E-02 0.184E-01
RMM: 3 -0.382180679143E-02 -0.24766E-02 -0.59083E-04 22852 0.175E-02 0.112E-01
RMM: 4 -0.596816873681E-02 -0.21464E-02 -0.70108E-04 23067 0.203E-02 0.203E-02
RMM: 5 -0.632124948942E-02 -0.35308E-03 -0.71387E-05 23125 0.467E-03 0.125E-02
RMM: 6 -0.653944705204E-02 -0.21820E-03 -0.51855E-05 23253 0.293E-03 0.537E-03
RMM: 7 -0.656941458449E-02 -0.29968E-04 -0.44608E-05 23752 0.145E-03 0.287E-03
RMM: 8 -0.651765891604E-02 0.51756E-04 -0.57995E-05 24317 0.109E-03 0.115E-03
RMM: 9 -0.650261925950E-02 0.15040E-04 -0.92114E-05 25682 0.560E-04 0.662E-04
RMM: 10 -0.649726125535E-02 0.53580E-05 -0.93391E-05 27291 0.366E-04 0.294E-04
first order change of Fermi-energy -4.097406463768882E-002
force on displaced ion 41 direction 3 : 0.496 -6.435 -29.883
Born effective charge ion 41 direction 3 : 0.218 0.032 2.835
Linear response progress:
Degree of freedom: 124/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110265301330E-01 -0.11027E-01 0.18811E-02 36588 0.170E-01
RMM: 2 -0.195773021406E-02 0.90688E-02 -0.12059E-03 21241 0.528E-02 0.208E-01
RMM: 3 -0.424097053485E-02 -0.22832E-02 -0.33994E-04 22692 0.150E-02 0.125E-01
RMM: 4 -0.548914856212E-02 -0.12482E-02 -0.50957E-04 22915 0.148E-02 0.208E-02
RMM: 5 -0.570210589633E-02 -0.21296E-03 -0.21175E-05 22995 0.395E-03 0.954E-03
RMM: 6 -0.574055661255E-02 -0.38451E-04 0.19231E-05 23116 0.205E-03 0.494E-03
RMM: 7 -0.573283521039E-02 0.77214E-05 0.29907E-05 23400 0.121E-03 0.221E-03
first order change of Fermi-energy 2.265851036346023E-002
force on displaced ion 42 direction 1 : -32.596 -3.156 -7.039
Born effective charge ion 42 direction 1 : 2.272 -0.430 0.029
Linear response progress:
Degree of freedom: 125/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107795964554E-01 -0.10780E-01 -0.66681E-03 35883 0.151E-01
RMM: 2 -0.182558733480E-02 0.89540E-02 -0.39259E-03 21787 0.500E-02 0.147E-01
RMM: 3 -0.403879850486E-02 -0.22132E-02 -0.34692E-04 22865 0.134E-02 0.886E-02
RMM: 4 -0.563039140127E-02 -0.15916E-02 -0.37209E-04 23060 0.139E-02 0.186E-02
RMM: 5 -0.583229971709E-02 -0.20191E-03 0.17974E-05 23140 0.372E-03 0.848E-03
RMM: 6 -0.583569697677E-02 -0.33973E-05 0.61082E-05 23524 0.178E-03 0.430E-03
first order change of Fermi-energy 7.142256643128397E-002
force on displaced ion 42 direction 2 : -3.184 -25.175 0.811
Born effective charge ion 42 direction 2 : 0.292 2.459 -0.085
Linear response progress:
Degree of freedom: 126/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126729153531E-01 -0.12673E-01 -0.56755E-03 36009 0.154E-01
RMM: 2 -0.326529887382E-02 0.94076E-02 -0.31881E-03 21298 0.499E-02 0.146E-01
RMM: 3 -0.508926765673E-02 -0.18240E-02 -0.32095E-04 22820 0.131E-02 0.883E-02
RMM: 4 -0.603786798268E-02 -0.94860E-03 -0.42809E-04 23022 0.143E-02 0.191E-02
RMM: 5 -0.620199738730E-02 -0.16413E-03 -0.48492E-05 23098 0.431E-03 0.818E-03
RMM: 6 -0.613976969540E-02 0.62228E-04 -0.10928E-05 23675 0.170E-03 0.444E-03
RMM: 7 -0.608407796750E-02 0.55692E-04 -0.86255E-06 23550 0.131E-03 0.180E-03
RMM: 8 -0.605998716271E-02 0.24091E-04 -0.59176E-06 24960 0.647E-04 0.879E-04
RMM: 9 -0.604618784982E-02 0.13799E-04 -0.47053E-06 26256 0.406E-04 0.503E-04
RMM: 10 -0.604711306214E-02 -0.92521E-06 -0.53243E-06 28122 0.294E-04 0.189E-04
first order change of Fermi-energy 0.175964637925696
force on displaced ion 42 direction 3 : -7.038 0.804 -26.889
Born effective charge ion 42 direction 3 : -0.430 -0.036 2.705
Linear response progress:
Degree of freedom: 127/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.311093065756E-01 -0.31109E-01 -0.10485E-01 36747 0.224E-01
RMM: 2 -0.490754894421E-02 0.26202E-01 -0.88903E-03 21190 0.710E-02 0.203E-01
RMM: 3 -0.589920809330E-02 -0.99166E-03 -0.85149E-04 23017 0.178E-02 0.127E-01
RMM: 4 -0.645458562847E-02 -0.55538E-03 -0.47816E-04 23181 0.212E-02 0.252E-02
RMM: 5 -0.655696148011E-02 -0.10238E-03 0.25921E-04 23293 0.498E-03 0.149E-02
RMM: 6 -0.671360026594E-02 -0.15664E-03 0.44217E-04 23171 0.429E-03 0.554E-03
RMM: 7 -0.661620640801E-02 0.97394E-04 0.54362E-04 24059 0.159E-03 0.342E-03
RMM: 8 -0.649956220737E-02 0.11664E-03 0.64279E-04 24247 0.139E-03 0.143E-03
RMM: 9 -0.647205259651E-02 0.27510E-04 0.69141E-04 25905 0.653E-04 0.851E-04
RMM: 10 -0.647292867102E-02 -0.87607E-06 0.72311E-04 27187 0.474E-04 0.280E-04
RMM: 11 -0.647716862964E-02 -0.42400E-05 0.71777E-04 30265 0.346E-04 0.135E-04
RMM: 12 -0.647991607885E-02 -0.27474E-05 0.72058E-04 32154 0.309E-04 0.682E-05
RMM: 13 -0.648203023844E-02 -0.21142E-05 0.71372E-04 32539 0.302E-04 0.288E-05
RMM: 14 -0.648256456513E-02 -0.53433E-06 0.70878E-04 32896 0.297E-04 0.144E-05
first order change of Fermi-energy -5.666256769850664E-002
force on displaced ion 43 direction 1 : -24.774 0.053 -1.294
Born effective charge ion 43 direction 1 : 4.210 0.723 0.139
Linear response progress:
Degree of freedom: 128/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.951432001153E-02 -0.95143E-02 -0.31336E-02 34345 0.149E-01
RMM: 2 0.487832498795E-03 0.10002E-01 -0.26899E-03 21593 0.428E-02 0.142E-01
RMM: 3 -0.312945582222E-02 -0.36173E-02 -0.31039E-04 22641 0.127E-02 0.848E-02
RMM: 4 -0.586656619924E-02 -0.27371E-02 -0.35825E-04 22648 0.144E-02 0.173E-02
RMM: 5 -0.609371126504E-02 -0.22715E-03 -0.17737E-05 22883 0.379E-03 0.695E-03
RMM: 6 -0.610011678023E-02 -0.64055E-05 0.84317E-06 23059 0.145E-03 0.360E-03
first order change of Fermi-energy -3.124835298972672E-002
force on displaced ion 43 direction 2 : 0.047 -31.789 -1.032
Born effective charge ion 43 direction 2 : 0.376 1.802 -0.176
Linear response progress:
Degree of freedom: 129/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107902649803E-01 -0.10790E-01 -0.41013E-02 36906 0.168E-01
RMM: 2 0.129991025081E-02 0.12090E-01 -0.37557E-03 21751 0.542E-02 0.152E-01
RMM: 3 -0.114484636070E-02 -0.24448E-02 -0.41309E-04 22816 0.157E-02 0.920E-02
RMM: 4 -0.309427598988E-02 -0.19494E-02 -0.47405E-04 22986 0.169E-02 0.239E-02
RMM: 5 -0.354807339988E-02 -0.45380E-03 0.25529E-05 23114 0.427E-03 0.121E-02
RMM: 6 -0.376731815900E-02 -0.21924E-03 0.57728E-05 23248 0.254E-03 0.488E-03
RMM: 7 -0.377022188936E-02 -0.29037E-05 0.61893E-05 23610 0.133E-03 0.237E-03
first order change of Fermi-energy -6.664648973386811E-002
force on displaced ion 43 direction 3 : -1.307 -0.993 -24.641
Born effective charge ion 43 direction 3 : 0.186 -0.520 2.501
Linear response progress:
Degree of freedom: 130/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132315024460E-01 -0.13232E-01 -0.84042E-04 36427 0.163E-01
RMM: 2 -0.272664416053E-02 0.10505E-01 -0.52760E-03 21170 0.490E-02 0.146E-01
RMM: 3 -0.472860586559E-02 -0.20020E-02 -0.10779E-03 23123 0.161E-02 0.974E-02
RMM: 4 -0.636464410198E-02 -0.16360E-02 -0.29017E-04 23236 0.133E-02 0.403E-02
RMM: 5 -0.705540901375E-02 -0.69076E-03 0.31816E-05 23419 0.777E-03 0.144E-02
RMM: 6 -0.723572518154E-02 -0.18032E-03 0.24028E-04 23483 0.368E-03 0.706E-03
RMM: 7 -0.726297413709E-02 -0.27249E-04 0.31331E-04 24032 0.183E-03 0.382E-03
RMM: 8 -0.722733484092E-02 0.35639E-04 0.36051E-04 24402 0.133E-03 0.232E-03
RMM: 9 -0.720261547797E-02 0.24719E-04 0.39772E-04 25006 0.895E-04 0.943E-04
RMM: 10 -0.720322907122E-02 -0.61359E-06 0.42253E-04 26278 0.521E-04 0.424E-04
RMM: 11 -0.720857060538E-02 -0.53415E-05 0.43178E-04 28904 0.360E-04 0.159E-04
RMM: 12 -0.720984333266E-02 -0.12727E-05 0.45446E-04 31179 0.309E-04 0.782E-05
RMM: 13 -0.720941248779E-02 0.43084E-06 0.47155E-04 32564 0.291E-04 0.380E-05
RMM: 14 -0.720952277740E-02 -0.11029E-06 0.47482E-04 32795 0.287E-04 0.215E-05
first order change of Fermi-energy 0.270464272983717
force on displaced ion 44 direction 1 : -13.966 5.360 -1.039
Born effective charge ion 44 direction 1 : 4.486 0.186 -0.087
Linear response progress:
Degree of freedom: 131/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.257278493380E-01 -0.25728E-01 -0.66884E-02 36751 0.175E-01
RMM: 2 -0.831416220796E-02 0.17414E-01 -0.50331E-03 21288 0.511E-02 0.340E-01
RMM: 3 -0.102849457196E-01 -0.19708E-02 -0.30917E-03 20685 0.225E-02 0.176E-01
RMM: 4 -0.108798754667E-01 -0.59493E-03 -0.69216E-04 22681 0.121E-02 0.785E-02
RMM: 5 -0.109916804234E-01 -0.11180E-03 -0.20500E-04 22829 0.889E-03 0.165E-02
RMM: 6 -0.113265133265E-01 -0.33483E-03 0.52168E-06 23176 0.348E-03 0.635E-03
RMM: 7 -0.113360914768E-01 -0.95782E-05 0.32867E-05 23504 0.170E-03 0.332E-03
first order change of Fermi-energy -5.66720050297534
force on displaced ion 44 direction 2 : 5.373 -53.279 11.887
Born effective charge ion 44 direction 2 : -0.059 2.613 0.672
Linear response progress:
Degree of freedom: 132/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118927548823E-01 -0.11893E-01 -0.26776E-02 36766 0.154E-01
RMM: 2 -0.944024297249E-03 0.10949E-01 -0.40564E-03 21683 0.450E-02 0.230E-01
RMM: 3 -0.367519634714E-02 -0.27312E-02 -0.13053E-03 22122 0.165E-02 0.127E-01
RMM: 4 -0.567544170606E-02 -0.20002E-02 -0.41196E-04 23000 0.117E-02 0.480E-02
RMM: 5 -0.641951699214E-02 -0.74408E-03 -0.12950E-04 23064 0.671E-03 0.142E-02
RMM: 6 -0.671934136849E-02 -0.29982E-03 -0.10206E-05 23261 0.270E-03 0.678E-03
RMM: 7 -0.681653785110E-02 -0.97196E-04 0.45997E-06 23542 0.185E-03 0.314E-03
RMM: 8 -0.677441483937E-02 0.42123E-04 0.77859E-06 24125 0.965E-04 0.153E-03
RMM: 9 -0.673513099299E-02 0.39284E-04 0.93074E-06 24782 0.610E-04 0.813E-04
RMM: 10 -0.671288109095E-02 0.22250E-04 0.75078E-06 25747 0.414E-04 0.277E-04
RMM: 11 -0.671203517504E-02 0.84592E-06 0.13887E-05 28793 0.242E-04 0.148E-04
first order change of Fermi-energy 3.43572997395073
force on displaced ion 44 direction 3 : -1.039 11.863 -29.796
Born effective charge ion 44 direction 3 : 0.229 0.489 2.494
Linear response progress:
Degree of freedom: 133/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129029421205E-01 -0.12903E-01 -0.25928E-02 34976 0.137E-01
RMM: 2 -0.296267426013E-02 0.99403E-02 -0.32008E-03 21354 0.437E-02 0.133E-01
RMM: 3 -0.442119641037E-02 -0.14585E-02 -0.28071E-04 22875 0.117E-02 0.787E-02
RMM: 4 -0.507714919220E-02 -0.65595E-03 -0.27314E-04 23028 0.119E-02 0.184E-02
RMM: 5 -0.522839219609E-02 -0.15124E-03 -0.11132E-05 23097 0.384E-03 0.728E-03
RMM: 6 -0.513723883294E-02 0.91153E-04 0.29486E-05 23398 0.169E-03 0.419E-03
RMM: 7 -0.511633494154E-02 0.20904E-04 0.39427E-05 23595 0.104E-03 0.160E-03
RMM: 8 -0.509519482795E-02 0.21140E-04 0.44729E-05 24498 0.591E-04 0.959E-04
RMM: 9 -0.508054616683E-02 0.14649E-04 0.49325E-05 25904 0.345E-04 0.401E-04
RMM: 10 -0.508446957107E-02 -0.39234E-05 0.52694E-05 27905 0.231E-04 0.140E-04
first order change of Fermi-energy -9.411362942421397E-002
force on displaced ion 45 direction 1 : -24.291 2.088 0.043
Born effective charge ion 45 direction 1 : 2.510 0.288 -0.160
Linear response progress:
Degree of freedom: 134/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127907150586E-01 -0.12791E-01 -0.33226E-02 34912 0.135E-01
RMM: 2 -0.211243851588E-02 0.10678E-01 -0.33343E-03 21566 0.434E-02 0.140E-01
RMM: 3 -0.392976340099E-02 -0.18173E-02 -0.33934E-04 22834 0.121E-02 0.813E-02
RMM: 4 -0.493772110822E-02 -0.10080E-02 -0.29489E-04 22941 0.114E-02 0.202E-02
RMM: 5 -0.512389182824E-02 -0.18617E-03 -0.54948E-05 23048 0.370E-03 0.767E-03
RMM: 6 -0.504273240739E-02 0.81159E-04 -0.20360E-05 23240 0.170E-03 0.399E-03
RMM: 7 -0.501827140711E-02 0.24461E-04 -0.17379E-05 23514 0.881E-04 0.144E-03
RMM: 8 -0.499376094711E-02 0.24510E-04 -0.17171E-05 24244 0.595E-04 0.952E-04
RMM: 9 -0.498220145996E-02 0.11559E-04 -0.16606E-05 25552 0.312E-04 0.372E-04
RMM: 10 -0.498375221800E-02 -0.15508E-05 -0.16151E-05 27704 0.200E-04 0.163E-04
first order change of Fermi-energy 0.132514337192557
force on displaced ion 45 direction 2 : 2.089 -28.863 0.281
Born effective charge ion 45 direction 2 : 0.273 1.785 0.077
Linear response progress:
Degree of freedom: 135/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.982141195604E-02 -0.98214E-02 -0.26482E-02 35189 0.132E-01
RMM: 2 -0.798453976557E-03 0.90230E-02 -0.28775E-03 21609 0.419E-02 0.123E-01
RMM: 3 -0.272931718051E-02 -0.19309E-02 -0.27125E-04 22732 0.114E-02 0.739E-02
RMM: 4 -0.402452376041E-02 -0.12952E-02 -0.30780E-04 23011 0.119E-02 0.178E-02
RMM: 5 -0.424629394792E-02 -0.22177E-03 -0.55218E-05 23006 0.396E-03 0.700E-03
RMM: 6 -0.418679321405E-02 0.59501E-04 -0.19584E-05 23339 0.157E-03 0.384E-03
RMM: 7 -0.415152283336E-02 0.35270E-04 -0.16316E-05 23412 0.102E-03 0.148E-03
RMM: 8 -0.412883880360E-02 0.22684E-04 -0.16199E-05 24660 0.508E-04 0.760E-04
RMM: 9 -0.411717073752E-02 0.11668E-04 -0.17138E-05 25678 0.335E-04 0.406E-04
RMM: 10 -0.411886426282E-02 -0.16935E-05 -0.18876E-05 27540 0.222E-04 0.158E-04
first order change of Fermi-energy -0.116452571135350
force on displaced ion 45 direction 3 : 0.043 0.281 -24.369
Born effective charge ion 45 direction 3 : 0.271 -0.362 2.150
Linear response progress:
Degree of freedom: 136/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.227254112556E-01 -0.22725E-01 -0.22316E-02 36682 0.185E-01
RMM: 2 -0.654417566562E-02 0.16181E-01 -0.77764E-03 21378 0.616E-02 0.275E-01
RMM: 3 -0.832036007502E-02 -0.17762E-02 -0.95205E-04 22783 0.211E-02 0.152E-01
RMM: 4 -0.888756048025E-02 -0.56720E-03 -0.60194E-04 23108 0.142E-02 0.402E-02
RMM: 5 -0.903265731269E-02 -0.14510E-03 -0.26987E-04 23149 0.501E-03 0.140E-02
RMM: 6 -0.924866196062E-02 -0.21600E-03 -0.30352E-04 23325 0.212E-03 0.638E-03
RMM: 7 -0.929674190293E-02 -0.48080E-04 -0.35153E-04 23526 0.156E-03 0.249E-03
RMM: 8 -0.927810353736E-02 0.18638E-04 -0.36916E-04 24302 0.812E-04 0.134E-03
RMM: 9 -0.925380086388E-02 0.24303E-04 -0.36874E-04 25038 0.530E-04 0.668E-04
RMM: 10 -0.925263404109E-02 0.11668E-05 -0.36887E-04 26328 0.349E-04 0.233E-04
RMM: 11 -0.925448249736E-02 -0.18485E-05 -0.35352E-04 30120 0.215E-04 0.116E-04
RMM: 12 -0.925566942664E-02 -0.11869E-05 -0.36233E-04 30635 0.198E-04 0.439E-05
RMM: 13 -0.925560155220E-02 0.67874E-07 -0.36186E-04 31882 0.185E-04 0.227E-05
RMM: 14 -0.925540823430E-02 0.19332E-06 -0.36064E-04 32028 0.182E-04 0.116E-05
first order change of Fermi-energy 9.478236455989775E-003
force on displaced ion 46 direction 1 : -38.736 5.751 5.355
Born effective charge ion 46 direction 1 : 2.926 -0.158 0.138
Linear response progress:
Degree of freedom: 137/***
N E dE d eps ncg rms rms(c)
RMM: 1 0.120577788617E-02 0.12058E-02 -0.19813E-02 37028 0.135E-01
RMM: 2 0.896079635240E-02 0.77550E-02 -0.31962E-03 21359 0.399E-02 0.171E-01
RMM: 3 0.457177781244E-02 -0.43890E-02 -0.26822E-04 22517 0.123E-02 0.990E-02
RMM: 4 -0.712758887577E-04 -0.46431E-02 -0.22981E-04 22920 0.107E-02 0.188E-02
RMM: 5 -0.902303719929E-03 -0.83103E-03 -0.34279E-05 23091 0.304E-03 0.913E-03
RMM: 6 -0.139123126629E-02 -0.48893E-03 -0.35007E-05 23037 0.199E-03 0.330E-03
RMM: 7 -0.148960606038E-02 -0.98375E-04 -0.34574E-05 23887 0.938E-04 0.167E-03
RMM: 8 -0.149038848824E-02 -0.78243E-06 -0.37523E-05 24354 0.592E-04 0.799E-04
first order change of Fermi-energy 0.252795732052546
force on displaced ion 46 direction 2 : 5.750 -19.188 -16.901
Born effective charge ion 46 direction 2 : -0.434 1.673 0.693
Linear response progress:
Degree of freedom: 138/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.257647593601E-01 -0.25765E-01 -0.47602E-02 36809 0.212E-01
RMM: 2 -0.305647466219E-02 0.22708E-01 -0.10336E-02 21021 0.680E-02 0.293E-01
RMM: 3 -0.543476434314E-02 -0.23783E-02 -0.87518E-04 22538 0.220E-02 0.164E-01
RMM: 4 -0.705161489743E-02 -0.16169E-02 -0.52494E-04 23029 0.165E-02 0.317E-02
RMM: 5 -0.747099533102E-02 -0.41938E-03 -0.54020E-05 23069 0.453E-03 0.135E-02
RMM: 6 -0.786805834254E-02 -0.39706E-03 -0.44610E-05 22952 0.292E-03 0.483E-03
RMM: 7 -0.790717006892E-02 -0.39112E-04 -0.35386E-05 24037 0.123E-03 0.276E-03
RMM: 8 -0.787174182607E-02 0.35428E-04 -0.39424E-05 24202 0.104E-03 0.108E-03
RMM: 9 -0.785809642000E-02 0.13645E-04 -0.41526E-05 25746 0.460E-04 0.662E-04
RMM: 10 -0.784677045176E-02 0.11326E-04 -0.46414E-05 27088 0.337E-04 0.238E-04
RMM: 11 -0.784532982256E-02 0.14406E-05 -0.50210E-05 30232 0.241E-04 0.126E-04
first order change of Fermi-energy -0.201196935169967
force on displaced ion 46 direction 3 : 5.352 -16.923 -43.859
Born effective charge ion 46 direction 3 : -0.322 0.970 2.705
Linear response progress:
Degree of freedom: 139/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.236108654233E-01 -0.23611E-01 -0.81361E-02 36627 0.217E-01
RMM: 2 -0.169373112769E-02 0.21917E-01 -0.70829E-03 21314 0.702E-02 0.187E-01
RMM: 3 -0.358448801241E-02 -0.18908E-02 -0.62357E-04 22805 0.176E-02 0.114E-01
RMM: 4 -0.507396747658E-02 -0.14895E-02 -0.70216E-04 23087 0.204E-02 0.192E-02
RMM: 5 -0.530951038207E-02 -0.23554E-03 -0.79546E-05 23057 0.476E-03 0.120E-02
RMM: 6 -0.544290331659E-02 -0.13339E-03 -0.64827E-05 23165 0.325E-03 0.468E-03
RMM: 7 -0.539547006076E-02 0.47433E-04 -0.54469E-05 24058 0.121E-03 0.278E-03
RMM: 8 -0.531229847843E-02 0.83172E-04 -0.57443E-05 24047 0.107E-03 0.107E-03
RMM: 9 -0.529900103133E-02 0.13297E-04 -0.57609E-05 26067 0.475E-04 0.593E-04
RMM: 10 -0.529622644201E-02 0.27746E-05 -0.57384E-05 27595 0.348E-04 0.215E-04
first order change of Fermi-energy 0.113237990649317
force on displaced ion 47 direction 1 : -28.913 0.371 1.823
Born effective charge ion 47 direction 1 : 3.254 -0.240 -0.144
Linear response progress:
Degree of freedom: 140/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.821814317360E-02 -0.82181E-02 -0.86077E-03 35217 0.157E-01
RMM: 2 -0.224200332451E-03 0.79939E-02 -0.34344E-03 21732 0.498E-02 0.125E-01
RMM: 3 -0.320950771784E-02 -0.29853E-02 -0.36115E-04 22803 0.134E-02 0.783E-02
RMM: 4 -0.598505292786E-02 -0.27755E-02 -0.87637E-04 23007 0.166E-02 0.170E-02
RMM: 5 -0.618719675631E-02 -0.20214E-03 -0.57326E-04 23055 0.413E-03 0.801E-03
RMM: 6 -0.622515956179E-02 -0.37963E-04 -0.57686E-04 23455 0.186E-03 0.398E-03
RMM: 7 -0.616958157650E-02 0.55578E-04 -0.62356E-04 23581 0.114E-03 0.172E-03
RMM: 8 -0.615435084883E-02 0.15231E-04 -0.72886E-04 24767 0.613E-04 0.792E-04
RMM: 9 -0.614549917502E-02 0.88517E-05 -0.75911E-04 25990 0.401E-04 0.435E-04
RMM: 10 -0.614400768796E-02 0.14915E-05 -0.72398E-04 27475 0.295E-04 0.139E-04
RMM: 11 -0.614418434588E-02 -0.17666E-06 -0.72503E-04 31296 0.220E-04 0.865E-05
RMM: 12 -0.614386136844E-02 0.32298E-06 -0.72556E-04 31574 0.215E-04 0.311E-05
RMM: 13 -0.614398874352E-02 -0.12738E-06 -0.72698E-04 32260 0.207E-04 0.171E-05
first order change of Fermi-energy 0.206901667086334
force on displaced ion 47 direction 2 : 0.372 -21.326 0.071
Born effective charge ion 47 direction 2 : -0.259 2.501 -0.774
Linear response progress:
Degree of freedom: 141/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.231705444930E-01 -0.23171E-01 -0.68119E-02 37148 0.207E-01
RMM: 2 -0.385872532770E-02 0.19312E-01 -0.57659E-03 21275 0.673E-02 0.186E-01
RMM: 3 -0.560224748705E-02 -0.17435E-02 -0.51593E-04 22947 0.180E-02 0.115E-01
RMM: 4 -0.670359384563E-02 -0.11013E-02 -0.68362E-04 23093 0.203E-02 0.225E-02
RMM: 5 -0.699811471035E-02 -0.29452E-03 -0.10217E-05 23057 0.579E-03 0.104E-02
RMM: 6 -0.699521544344E-02 0.28993E-05 0.81605E-05 23482 0.239E-03 0.532E-03
first order change of Fermi-energy 2.331123232270915E-002
force on displaced ion 47 direction 3 : 1.827 0.059 -28.154
Born effective charge ion 47 direction 3 : -0.010 0.294 3.342
Linear response progress:
Degree of freedom: 142/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.180146455786E-01 -0.18015E-01 -0.49335E-02 36460 0.190E-01
RMM: 2 -0.217131244252E-02 0.15843E-01 -0.48051E-03 21748 0.618E-02 0.165E-01
RMM: 3 -0.447538730046E-02 -0.23041E-02 -0.42646E-04 22958 0.162E-02 0.104E-01
RMM: 4 -0.635825775148E-02 -0.18829E-02 -0.62087E-04 23103 0.195E-02 0.209E-02
RMM: 5 -0.661213609176E-02 -0.25388E-03 0.58635E-06 23082 0.476E-03 0.116E-02
RMM: 6 -0.673255491462E-02 -0.12042E-03 0.33603E-05 23206 0.285E-03 0.486E-03
RMM: 7 -0.669315464336E-02 0.39400E-04 0.38085E-05 23951 0.127E-03 0.253E-03
RMM: 8 -0.665618607379E-02 0.36969E-04 0.32851E-05 24388 0.899E-04 0.116E-03
RMM: 9 -0.663846153668E-02 0.17725E-04 0.33855E-05 25743 0.543E-04 0.546E-04
RMM: 10 -0.663678429720E-02 0.16772E-05 0.49613E-05 28265 0.332E-04 0.277E-04
first order change of Fermi-energy 5.207590247645610E-002
force on displaced ion 48 direction 1 : -26.563 0.850 1.660
Born effective charge ion 48 direction 1 : 3.042 0.068 -0.400
Linear response progress:
Degree of freedom: 143/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.200035230611E-01 -0.20004E-01 -0.68664E-02 36744 0.202E-01
RMM: 2 -0.116881575292E-02 0.18835E-01 -0.54598E-03 21603 0.645E-02 0.194E-01
RMM: 3 -0.369195988077E-02 -0.25231E-02 -0.51837E-04 22865 0.175E-02 0.117E-01
RMM: 4 -0.583531954961E-02 -0.21434E-02 -0.68940E-04 22995 0.195E-02 0.188E-02
RMM: 5 -0.612223662641E-02 -0.28692E-03 -0.94400E-05 23026 0.500E-03 0.962E-03
RMM: 6 -0.619086941494E-02 -0.68633E-04 -0.70025E-05 23387 0.221E-03 0.492E-03
RMM: 7 -0.618153081383E-02 0.93386E-05 -0.71268E-05 23596 0.122E-03 0.239E-03
first order change of Fermi-energy 4.519591487284758E-002
force on displaced ion 48 direction 2 : 0.849 -28.854 6.684
Born effective charge ion 48 direction 2 : 0.056 2.622 -0.513
Linear response progress:
Degree of freedom: 144/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.208719534247E-01 -0.20872E-01 -0.43884E-02 37263 0.205E-01
RMM: 2 -0.395640147477E-02 0.16916E-01 -0.60186E-03 21621 0.672E-02 0.178E-01
RMM: 3 -0.572824453231E-02 -0.17718E-02 -0.49859E-04 22981 0.173E-02 0.108E-01
RMM: 4 -0.686726920582E-02 -0.11390E-02 -0.47780E-04 23108 0.192E-02 0.203E-02
RMM: 5 -0.712476267016E-02 -0.25749E-03 0.15122E-04 23054 0.488E-03 0.107E-02
RMM: 6 -0.715542250070E-02 -0.30660E-04 0.24946E-04 23260 0.251E-03 0.497E-03
RMM: 7 -0.711313662058E-02 0.42286E-04 0.30321E-04 23853 0.119E-03 0.237E-03
RMM: 8 -0.705827016964E-02 0.54866E-04 0.34046E-04 24566 0.811E-04 0.114E-03
RMM: 9 -0.703427424036E-02 0.23996E-04 0.36742E-04 25722 0.525E-04 0.518E-04
RMM: 10 -0.703143929401E-02 0.28349E-05 0.38828E-04 28148 0.324E-04 0.198E-04
RMM: 11 -0.703315481816E-02 -0.17155E-05 0.39699E-04 31678 0.244E-04 0.952E-05
RMM: 12 -0.703363475523E-02 -0.47994E-06 0.39742E-04 32608 0.228E-04 0.411E-05
RMM: 13 -0.703449212430E-02 -0.85737E-06 0.39174E-04 33143 0.223E-04 0.200E-05
first order change of Fermi-energy 4.199273733881403E-002
force on displaced ion 48 direction 3 : 1.664 6.667 -28.906
Born effective charge ion 48 direction 3 : -0.253 0.136 3.378
Linear response progress:
Degree of freedom: 145/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114973252256E-01 -0.11497E-01 -0.14301E-02 36318 0.170E-01
RMM: 2 -0.130747078951E-02 0.10190E-01 -0.52679E-03 21115 0.526E-02 0.161E-01
RMM: 3 -0.309078736797E-02 -0.17833E-02 -0.41769E-04 22818 0.140E-02 0.101E-01
RMM: 4 -0.448554894023E-02 -0.13948E-02 -0.49089E-04 23075 0.170E-02 0.191E-02
RMM: 5 -0.468189084578E-02 -0.19634E-03 0.16179E-05 23065 0.421E-03 0.109E-02
RMM: 6 -0.475526692793E-02 -0.73376E-04 0.55901E-05 23376 0.245E-03 0.464E-03
RMM: 7 -0.470686648542E-02 0.48400E-04 0.66439E-05 24028 0.120E-03 0.243E-03
RMM: 8 -0.466442997466E-02 0.42437E-04 0.72456E-05 24496 0.814E-04 0.112E-03
RMM: 9 -0.464442176256E-02 0.20008E-04 0.74041E-05 25640 0.532E-04 0.547E-04
RMM: 10 -0.464388516009E-02 0.53660E-06 0.76650E-05 27936 0.325E-04 0.243E-04
first order change of Fermi-energy 2.218727234515327E-002
force on displaced ion 49 direction 1 : -23.495 -0.825 2.984
Born effective charge ion 49 direction 1 : 3.024 0.328 -0.933
Linear response progress:
Degree of freedom: 146/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.936971452483E-02 -0.93697E-02 -0.17068E-02 34886 0.141E-01
RMM: 2 -0.591027965620E-03 0.87787E-02 -0.35748E-03 21489 0.460E-02 0.123E-01
RMM: 3 -0.304081532038E-02 -0.24498E-02 -0.32811E-04 22815 0.126E-02 0.745E-02
RMM: 4 -0.494872540506E-02 -0.19079E-02 -0.38995E-04 22965 0.140E-02 0.178E-02
RMM: 5 -0.516107331513E-02 -0.21235E-03 -0.53829E-05 23018 0.429E-03 0.773E-03
RMM: 6 -0.513454295615E-02 0.26530E-04 -0.17627E-05 23502 0.167E-03 0.395E-03
RMM: 7 -0.506652047165E-02 0.68022E-04 -0.90684E-06 23424 0.120E-03 0.171E-03
RMM: 8 -0.504320161966E-02 0.23319E-04 -0.77990E-06 24794 0.547E-04 0.784E-04
RMM: 9 -0.502996170764E-02 0.13240E-04 -0.11052E-05 25586 0.394E-04 0.472E-04
RMM: 10 -0.503219156761E-02 -0.22299E-05 -0.17829E-05 27840 0.256E-04 0.166E-04
first order change of Fermi-energy 1.961898318631472E-002
force on displaced ion 49 direction 2 : -0.825 -24.554 -0.087
Born effective charge ion 49 direction 2 : 0.277 2.266 0.099
Linear response progress:
Degree of freedom: 147/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116792675281E-01 -0.11679E-01 -0.16539E-02 36121 0.154E-01
RMM: 2 -0.205268194174E-02 0.96266E-02 -0.37211E-03 21389 0.497E-02 0.135E-01
RMM: 3 -0.409242010403E-02 -0.20397E-02 -0.34112E-04 22851 0.129E-02 0.826E-02
RMM: 4 -0.551952612717E-02 -0.14271E-02 -0.43842E-04 23040 0.150E-02 0.183E-02
RMM: 5 -0.571567159794E-02 -0.19615E-03 -0.32050E-05 23032 0.457E-03 0.841E-03
RMM: 6 -0.567840481866E-02 0.37267E-04 0.25405E-05 23562 0.179E-03 0.429E-03
RMM: 7 -0.559969339613E-02 0.78711E-04 0.34024E-05 23581 0.137E-03 0.205E-03
RMM: 8 -0.557958489247E-02 0.20109E-04 0.48249E-05 24964 0.544E-04 0.112E-03
RMM: 9 -0.556013814893E-02 0.19447E-04 0.56204E-05 24866 0.534E-04 0.564E-04
RMM: 10 -0.556245623698E-02 -0.23181E-05 0.62725E-05 27451 0.287E-04 0.239E-04
first order change of Fermi-energy 9.531802765264108E-002
force on displaced ion 49 direction 3 : 2.987 -0.088 -23.372
Born effective charge ion 49 direction 3 : -0.247 -0.317 2.747
Linear response progress:
Degree of freedom: 148/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124896625926E-01 -0.12490E-01 -0.15158E-02 35458 0.170E-01
RMM: 2 -0.222496109084E-02 0.10265E-01 -0.40375E-03 21724 0.556E-02 0.136E-01
RMM: 3 -0.474694782431E-02 -0.25220E-02 -0.36200E-04 22874 0.146E-02 0.838E-02
RMM: 4 -0.672970014429E-02 -0.19828E-02 -0.75109E-04 23005 0.174E-02 0.186E-02
RMM: 5 -0.701772999512E-02 -0.28803E-03 -0.56860E-04 22992 0.500E-03 0.877E-03
RMM: 6 -0.701740108235E-02 0.32891E-06 -0.69589E-04 23497 0.210E-03 0.432E-03
RMM: 7 -0.698321697737E-02 0.34184E-04 -0.84103E-04 23436 0.127E-03 0.183E-03
RMM: 8 -0.696263245773E-02 0.20585E-04 -0.92349E-04 24955 0.571E-04 0.940E-04
RMM: 9 -0.694032035665E-02 0.22312E-04 -0.87563E-04 25388 0.472E-04 0.466E-04
RMM: 10 -0.694399233979E-02 -0.36720E-05 -0.91540E-04 27985 0.289E-04 0.163E-04
RMM: 11 -0.694856923041E-02 -0.45769E-05 -0.95149E-04 31167 0.227E-04 0.970E-05
RMM: 12 -0.695117062691E-02 -0.26014E-05 -0.97333E-04 32235 0.214E-04 0.417E-05
RMM: 13 -0.695498223838E-02 -0.38116E-05 -0.10099E-03 32707 0.209E-04 0.188E-05
first order change of Fermi-energy 6.427026008067882E-002
force on displaced ion 50 direction 1 : -24.428 -1.406 -0.056
Born effective charge ion 50 direction 1 : 2.778 0.349 0.345
Linear response progress:
Degree of freedom: 149/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.261930456821E-01 -0.26193E-01 -0.76289E-02 36955 0.225E-01
RMM: 2 -0.349074614405E-02 0.22702E-01 -0.71340E-03 21317 0.717E-02 0.202E-01
RMM: 3 -0.518291026215E-02 -0.16922E-02 -0.62504E-04 22902 0.186E-02 0.122E-01
RMM: 4 -0.629472963686E-02 -0.11118E-02 -0.80206E-04 23113 0.217E-02 0.207E-02
RMM: 5 -0.661492640751E-02 -0.32020E-03 -0.52021E-05 23042 0.581E-03 0.117E-02
RMM: 6 -0.670401665671E-02 -0.89090E-04 0.44005E-06 23360 0.282E-03 0.551E-03
RMM: 7 -0.665852954430E-02 0.45487E-04 0.14186E-05 23838 0.151E-03 0.279E-03
RMM: 8 -0.660103921819E-02 0.57490E-04 0.23023E-05 24258 0.999E-04 0.120E-03
RMM: 9 -0.658336037968E-02 0.17679E-04 0.26932E-05 25890 0.545E-04 0.617E-04
RMM: 10 -0.658212388829E-02 0.12365E-05 0.29915E-05 28027 0.351E-04 0.279E-04
first order change of Fermi-energy -6.442930684280590E-003
force on displaced ion 50 direction 2 : -1.405 -33.707 -1.324
Born effective charge ion 50 direction 2 : -0.257 3.101 0.026
Linear response progress:
Degree of freedom: 150/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.222661537765E-01 -0.22266E-01 -0.66443E-02 37116 0.210E-01
RMM: 2 -0.291598407989E-02 0.19350E-01 -0.51581E-03 21339 0.671E-02 0.197E-01
RMM: 3 -0.505774072331E-02 -0.21418E-02 -0.55239E-04 22860 0.183E-02 0.121E-01
RMM: 4 -0.657383083504E-02 -0.15161E-02 -0.92036E-04 23070 0.210E-02 0.215E-02
RMM: 5 -0.682802292281E-02 -0.25419E-03 -0.24196E-04 23051 0.626E-03 0.992E-03
RMM: 6 -0.684363497057E-02 -0.15612E-04 -0.22125E-04 23569 0.235E-03 0.537E-03
RMM: 7 -0.680959475706E-02 0.34040E-04 -0.23093E-04 23778 0.137E-03 0.251E-03
RMM: 8 -0.675162511683E-02 0.57970E-04 -0.23071E-04 24445 0.991E-04 0.104E-03
RMM: 9 -0.674063567535E-02 0.10989E-04 -0.23946E-04 25992 0.549E-04 0.601E-04
RMM: 10 -0.673489628955E-02 0.57394E-05 -0.24335E-04 27627 0.387E-04 0.213E-04
RMM: 11 -0.673663311687E-02 -0.17368E-05 -0.24595E-04 31308 0.290E-04 0.104E-04
RMM: 12 -0.673738976231E-02 -0.75665E-06 -0.24334E-04 32730 0.268E-04 0.444E-05
RMM: 13 -0.673767663348E-02 -0.28687E-06 -0.24310E-04 33355 0.261E-04 0.249E-05
RMM: 14 -0.673713237116E-02 0.54426E-06 -0.24347E-04 33412 0.259E-04 0.158E-05
first order change of Fermi-energy -2.726360734489619E-003
force on displaced ion 50 direction 3 : -0.058 -1.326 -30.159
Born effective charge ion 50 direction 3 : 0.085 -0.031 2.953
Linear response progress:
Degree of freedom: 151/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.289648935185E-01 -0.28965E-01 -0.45918E-02 37127 0.235E-01
RMM: 2 -0.609539839000E-02 0.22869E-01 -0.92259E-03 21996 0.757E-02 0.221E-01
RMM: 3 -0.815936598414E-02 -0.20640E-02 -0.68510E-04 22810 0.200E-02 0.132E-01
RMM: 4 -0.976868564443E-02 -0.16093E-02 -0.83661E-04 23094 0.224E-02 0.211E-02
RMM: 5 -0.103388202887E-01 -0.57013E-03 -0.64613E-05 23118 0.646E-03 0.114E-02
RMM: 6 -0.103808700491E-01 -0.42050E-04 0.63743E-06 23417 0.281E-03 0.573E-03
RMM: 7 -0.104147480213E-01 -0.33878E-04 0.70734E-06 23634 0.165E-03 0.324E-03
RMM: 8 -0.103512386568E-01 0.63509E-04 0.51404E-06 24188 0.133E-03 0.140E-03
RMM: 9 -0.103538018483E-01 -0.25632E-05 0.87900E-06 25644 0.607E-04 0.748E-04
first order change of Fermi-energy 1.894484925981654E-002
force on displaced ion 51 direction 1 : -36.582 -0.503 0.111
Born effective charge ion 51 direction 1 : 3.728 -0.020 0.110
Linear response progress:
Degree of freedom: 152/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.246955176588E-01 -0.24696E-01 -0.38508E-02 36456 0.220E-01
RMM: 2 -0.398461804127E-02 0.20711E-01 -0.74009E-03 22124 0.705E-02 0.210E-01
RMM: 3 -0.640526751436E-02 -0.24206E-02 -0.61901E-04 22795 0.193E-02 0.125E-01
RMM: 4 -0.838657512370E-02 -0.19813E-02 -0.83200E-04 23065 0.214E-02 0.210E-02
RMM: 5 -0.891326267165E-02 -0.52669E-03 -0.55938E-05 23095 0.572E-03 0.113E-02
RMM: 6 -0.904106835261E-02 -0.12781E-03 -0.31640E-06 23298 0.291E-03 0.571E-03
RMM: 7 -0.908883092059E-02 -0.47763E-04 0.43512E-06 23713 0.147E-03 0.319E-03
RMM: 8 -0.901560766688E-02 0.73223E-04 0.27458E-06 24049 0.137E-03 0.147E-03
RMM: 9 -0.900950755663E-02 0.61001E-05 0.82554E-06 25397 0.600E-04 0.782E-04
first order change of Fermi-energy 0.105033425735596
force on displaced ion 51 direction 2 : -0.501 -35.508 -2.880
Born effective charge ion 51 direction 2 : -0.026 3.202 0.030
Linear response progress:
Degree of freedom: 153/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.305781009929E-01 -0.30578E-01 -0.49741E-02 37218 0.242E-01
RMM: 2 -0.649283777748E-02 0.24085E-01 -0.86630E-03 22213 0.777E-02 0.227E-01
RMM: 3 -0.842931872180E-02 -0.19365E-02 -0.67563E-04 22917 0.204E-02 0.135E-01
RMM: 4 -0.982468338353E-02 -0.13954E-02 -0.85873E-04 23121 0.227E-02 0.217E-02
RMM: 5 -0.103162320126E-01 -0.49155E-03 -0.29008E-05 23154 0.639E-03 0.118E-02
RMM: 6 -0.103818133270E-01 -0.65581E-04 0.40896E-05 23387 0.302E-03 0.592E-03
RMM: 7 -0.104140417403E-01 -0.32228E-04 0.34580E-05 23794 0.169E-03 0.333E-03
RMM: 8 -0.103432037029E-01 0.70838E-04 0.35602E-05 24267 0.143E-03 0.151E-03
RMM: 9 -0.103388863988E-01 0.43173E-05 0.52134E-05 25961 0.646E-04 0.763E-04
first order change of Fermi-energy -0.100677820279199
force on displaced ion 51 direction 3 : 0.111 -2.877 -38.640
Born effective charge ion 51 direction 3 : -0.284 -0.206 4.230
Linear response progress:
Degree of freedom: 154/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.195701883937E-01 -0.19570E-01 -0.66383E-02 36909 0.198E-01
RMM: 2 -0.157205145409E-02 0.17998E-01 -0.54077E-03 21469 0.636E-02 0.169E-01
RMM: 3 -0.392342831463E-02 -0.23514E-02 -0.48889E-04 22828 0.164E-02 0.104E-01
RMM: 4 -0.588614538751E-02 -0.19627E-02 -0.65178E-04 23060 0.193E-02 0.197E-02
RMM: 5 -0.617386669703E-02 -0.28772E-03 -0.55856E-05 23006 0.502E-03 0.995E-03
RMM: 6 -0.624225208444E-02 -0.68385E-04 -0.16610E-05 23379 0.244E-03 0.477E-03
RMM: 7 -0.619923309904E-02 0.43019E-04 -0.10097E-05 23926 0.125E-03 0.240E-03
RMM: 8 -0.615975703680E-02 0.39476E-04 -0.22569E-06 24577 0.786E-04 0.114E-03
RMM: 9 -0.613928201907E-02 0.20475E-04 -0.16510E-06 25610 0.538E-04 0.559E-04
RMM: 10 -0.613970031828E-02 -0.41830E-06 0.44574E-07 27803 0.336E-04 0.203E-04
first order change of Fermi-energy 0.103038665093697
force on displaced ion 52 direction 1 : -27.525 0.287 1.585
Born effective charge ion 52 direction 1 : 2.867 0.289 -0.513
Linear response progress:
Degree of freedom: 155/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.174211702924E-01 -0.17421E-01 -0.52371E-02 36858 0.194E-01
RMM: 2 -0.152991779884E-02 0.15891E-01 -0.44620E-03 21400 0.615E-02 0.168E-01
RMM: 3 -0.384727358057E-02 -0.23174E-02 -0.46597E-04 22770 0.162E-02 0.104E-01
RMM: 4 -0.567383126163E-02 -0.18266E-02 -0.71855E-04 23074 0.196E-02 0.205E-02
RMM: 5 -0.593892527357E-02 -0.26509E-03 -0.13238E-04 23042 0.504E-03 0.104E-02
RMM: 6 -0.600971811056E-02 -0.70793E-04 -0.10942E-04 23315 0.251E-03 0.480E-03
RMM: 7 -0.595270256324E-02 0.57016E-04 -0.11703E-04 23757 0.130E-03 0.235E-03
RMM: 8 -0.591328671936E-02 0.39416E-04 -0.12013E-04 24553 0.746E-04 0.111E-03
RMM: 9 -0.588744834001E-02 0.25838E-04 -0.13212E-04 25515 0.519E-04 0.520E-04
RMM: 10 -0.588671318817E-02 0.73515E-06 -0.13567E-04 28141 0.308E-04 0.210E-04
RMM: 11 -0.588588939948E-02 0.82379E-06 -0.13788E-04 30693 0.248E-04 0.942E-05
RMM: 12 -0.588655151016E-02 -0.66211E-06 -0.14069E-04 32295 0.224E-04 0.430E-05
RMM: 13 -0.588731457272E-02 -0.76306E-06 -0.14720E-04 32793 0.218E-04 0.186E-05
RMM: 14 -0.588702468743E-02 0.28989E-06 -0.14297E-04 32759 0.216E-04 0.943E-06
first order change of Fermi-energy 6.028285155421642E-002
force on displaced ion 52 direction 2 : 0.286 -26.143 3.094
Born effective charge ion 52 direction 2 : -0.343 2.807 -0.465
Linear response progress:
Degree of freedom: 156/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.216341684591E-01 -0.21634E-01 -0.52373E-02 37255 0.204E-01
RMM: 2 -0.409470146766E-02 0.17539E-01 -0.60750E-03 21393 0.664E-02 0.172E-01
RMM: 3 -0.592389232126E-02 -0.18292E-02 -0.48848E-04 22932 0.167E-02 0.105E-01
RMM: 4 -0.714064963498E-02 -0.12168E-02 -0.63381E-04 23086 0.192E-02 0.203E-02
RMM: 5 -0.746425783714E-02 -0.32361E-03 -0.99407E-05 23091 0.540E-03 0.101E-02
RMM: 6 -0.747730336237E-02 -0.13046E-04 -0.66609E-05 23469 0.236E-03 0.516E-03
RMM: 7 -0.742358089935E-02 0.53722E-04 -0.78184E-05 23760 0.148E-03 0.240E-03
RMM: 8 -0.740236491825E-02 0.21216E-04 -0.90907E-05 25159 0.707E-04 0.126E-03
RMM: 9 -0.738043910380E-02 0.21926E-04 -0.96433E-05 25661 0.605E-04 0.557E-04
RMM: 10 -0.738473992565E-02 -0.43008E-05 -0.10224E-04 28480 0.359E-04 0.179E-04
RMM: 11 -0.738522072132E-02 -0.48080E-06 -0.10245E-04 31911 0.281E-04 0.101E-04
RMM: 12 -0.738588741276E-02 -0.66669E-06 -0.10036E-04 33221 0.263E-04 0.471E-05
RMM: 13 -0.738626241442E-02 -0.37500E-06 -0.10093E-04 33603 0.260E-04 0.205E-05
first order change of Fermi-energy 1.457644975471073E-002
force on displaced ion 52 direction 3 : 1.587 3.094 -28.663
Born effective charge ion 52 direction 3 : -0.101 -0.172 3.358
Linear response progress:
Degree of freedom: 157/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151916572633E-01 -0.15192E-01 -0.26079E-02 35338 0.160E-01
RMM: 2 -0.300102276298E-02 0.12191E-01 -0.41389E-03 21836 0.529E-02 0.146E-01
RMM: 3 -0.538501467868E-02 -0.23840E-02 -0.36190E-04 22916 0.145E-02 0.880E-02
RMM: 4 -0.698173663127E-02 -0.15967E-02 -0.45341E-04 23076 0.157E-02 0.199E-02
RMM: 5 -0.720284365041E-02 -0.22111E-03 -0.38490E-05 23104 0.396E-03 0.971E-03
RMM: 6 -0.721823961303E-02 -0.15396E-04 -0.13106E-05 23362 0.201E-03 0.441E-03
RMM: 7 -0.719016422393E-02 0.28075E-04 -0.93073E-06 23543 0.119E-03 0.177E-03
RMM: 8 -0.715604676880E-02 0.34117E-04 -0.89406E-06 24664 0.627E-04 0.947E-04
RMM: 9 -0.713971783289E-02 0.16329E-04 -0.73071E-06 25330 0.447E-04 0.365E-04
RMM: 10 -0.714106695695E-02 -0.13491E-05 -0.76652E-06 28108 0.243E-04 0.168E-04
first order change of Fermi-energy 7.398968639570347E-002
force on displaced ion 53 direction 1 : -27.138 -2.192 -0.454
Born effective charge ion 53 direction 1 : 2.676 0.052 -0.063
Linear response progress:
Degree of freedom: 158/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.301413381773E-01 -0.30141E-01 -0.10230E-01 36492 0.208E-01
RMM: 2 -0.416011839635E-02 0.25981E-01 -0.82951E-03 21147 0.674E-02 0.215E-01
RMM: 3 -0.582705076808E-02 -0.16669E-02 -0.63339E-04 22920 0.170E-02 0.130E-01
RMM: 4 -0.676113515748E-02 -0.93408E-03 -0.77852E-04 23204 0.201E-02 0.205E-02
RMM: 5 -0.701228483841E-02 -0.25115E-03 -0.54657E-05 23028 0.503E-03 0.125E-02
RMM: 6 -0.708243773696E-02 -0.70153E-04 -0.12161E-05 23232 0.260E-03 0.566E-03
RMM: 7 -0.704054569843E-02 0.41892E-04 -0.46113E-06 23492 0.163E-03 0.265E-03
RMM: 8 -0.695205884357E-02 0.88487E-04 -0.79692E-07 24045 0.107E-03 0.971E-04
RMM: 9 -0.694547834506E-02 0.65805E-05 -0.32526E-07 25880 0.467E-04 0.548E-04
first order change of Fermi-energy -2.204821924723932E-002
force on displaced ion 53 direction 2 : -2.192 -38.849 2.767
Born effective charge ion 53 direction 2 : -0.106 2.612 0.283
Linear response progress:
Degree of freedom: 159/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.184554956389E-01 -0.18455E-01 -0.32607E-02 37055 0.190E-01
RMM: 2 -0.334581113641E-02 0.15110E-01 -0.54032E-03 21450 0.617E-02 0.195E-01
RMM: 3 -0.545549539884E-02 -0.21097E-02 -0.49482E-04 22945 0.168E-02 0.121E-01
RMM: 4 -0.694145794683E-02 -0.14860E-02 -0.71008E-04 23128 0.196E-02 0.218E-02
RMM: 5 -0.724601086391E-02 -0.30455E-03 -0.32380E-05 23008 0.578E-03 0.101E-02
RMM: 6 -0.726010802071E-02 -0.14097E-04 0.32252E-05 23503 0.215E-03 0.535E-03
RMM: 7 -0.722270176861E-02 0.37406E-04 0.40420E-05 23593 0.138E-03 0.240E-03
RMM: 8 -0.718704232101E-02 0.35659E-04 0.40103E-05 24589 0.776E-04 0.102E-03
RMM: 9 -0.716964638123E-02 0.17396E-04 0.42754E-05 25770 0.505E-04 0.532E-04
RMM: 10 -0.716602189727E-02 0.36245E-05 0.46576E-05 27710 0.327E-04 0.178E-04
first order change of Fermi-energy -4.573108654080116E-002
force on displaced ion 53 direction 3 : -0.454 2.766 -31.484
Born effective charge ion 53 direction 3 : 0.408 0.406 2.921
Linear response progress:
Degree of freedom: 160/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164020903472E-01 -0.16402E-01 -0.32616E-02 36592 0.195E-01
RMM: 2 -0.167289418626E-02 0.14729E-01 -0.52423E-03 22011 0.630E-02 0.162E-01
RMM: 3 -0.422222061422E-02 -0.25493E-02 -0.58790E-04 22920 0.169E-02 0.101E-01
RMM: 4 -0.647927900485E-02 -0.22571E-02 -0.86422E-04 23073 0.207E-02 0.213E-02
RMM: 5 -0.679555407951E-02 -0.31628E-03 -0.20558E-04 23072 0.511E-03 0.113E-02
RMM: 6 -0.695535166969E-02 -0.15980E-03 -0.19639E-04 23300 0.301E-03 0.490E-03
RMM: 7 -0.690727881587E-02 0.48073E-04 -0.19723E-04 23954 0.135E-03 0.249E-03
RMM: 8 -0.687472334517E-02 0.32555E-04 -0.20080E-04 24466 0.854E-04 0.127E-03
RMM: 9 -0.684350721951E-02 0.31216E-04 -0.18416E-04 25356 0.596E-04 0.581E-04
RMM: 10 -0.684125319116E-02 0.22540E-05 -0.18050E-04 28028 0.324E-04 0.300E-04
RMM: 11 -0.684123604645E-02 0.17145E-07 -0.18607E-04 29280 0.284E-04 0.109E-04
RMM: 12 -0.684210145519E-02 -0.86541E-06 -0.18835E-04 32065 0.241E-04 0.570E-05
RMM: 13 -0.684287790951E-02 -0.77645E-06 -0.19436E-04 32412 0.235E-04 0.217E-05
RMM: 14 -0.684331606361E-02 -0.43815E-06 -0.19930E-04 32642 0.231E-04 0.124E-05
first order change of Fermi-energy 6.476308743652570E-002
force on displaced ion 54 direction 1 : -27.006 -1.397 3.032
Born effective charge ion 54 direction 1 : 3.125 0.140 -0.338
Linear response progress:
Degree of freedom: 161/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.295816779609E-01 -0.29582E-01 -0.84159E-02 37081 0.240E-01
RMM: 2 -0.446645617668E-02 0.25115E-01 -0.75739E-03 21578 0.767E-02 0.216E-01
RMM: 3 -0.631823623201E-02 -0.18518E-02 -0.70388E-04 22844 0.200E-02 0.129E-01
RMM: 4 -0.758612738001E-02 -0.12679E-02 -0.84395E-04 23075 0.226E-02 0.212E-02
RMM: 5 -0.795621259924E-02 -0.37009E-03 -0.86270E-05 23172 0.588E-03 0.122E-02
RMM: 6 -0.806044785729E-02 -0.10424E-03 -0.28164E-05 23500 0.290E-03 0.589E-03
RMM: 7 -0.804666691061E-02 0.13781E-04 -0.19858E-05 23870 0.166E-03 0.300E-03
RMM: 8 -0.798490463202E-02 0.61762E-04 -0.13718E-05 24683 0.110E-03 0.111E-03
RMM: 9 -0.796266605958E-02 0.22239E-04 0.10715E-06 26687 0.593E-04 0.651E-04
RMM: 10 -0.796059126234E-02 0.20748E-05 0.13308E-06 28343 0.432E-04 0.244E-04
first order change of Fermi-energy -1.872435930922456E-002
force on displaced ion 54 direction 2 : -1.396 -34.701 -3.541
Born effective charge ion 54 direction 2 : 0.503 3.782 0.107
Linear response progress:
Degree of freedom: 162/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.259338021081E-01 -0.25934E-01 -0.68288E-02 37236 0.230E-01
RMM: 2 -0.385014431142E-02 0.22084E-01 -0.69106E-03 21854 0.734E-02 0.202E-01
RMM: 3 -0.596798518162E-02 -0.21178E-02 -0.63962E-04 22901 0.193E-02 0.123E-01
RMM: 4 -0.764005372050E-02 -0.16721E-02 -0.81464E-04 23095 0.223E-02 0.207E-02
RMM: 5 -0.796461612034E-02 -0.32456E-03 -0.80746E-05 23153 0.536E-03 0.122E-02
RMM: 6 -0.811893362790E-02 -0.15432E-03 -0.50147E-05 23344 0.321E-03 0.523E-03
RMM: 7 -0.810890308368E-02 0.10031E-04 -0.44016E-05 24125 0.135E-03 0.297E-03
RMM: 8 -0.804476109771E-02 0.64142E-04 -0.52607E-05 24270 0.114E-03 0.104E-03
RMM: 9 -0.803154099911E-02 0.13220E-04 -0.51557E-05 26504 0.539E-04 0.582E-04
RMM: 10 -0.803101520689E-02 0.52579E-06 -0.53728E-05 28844 0.372E-04 0.246E-04
first order change of Fermi-energy -7.380026389220973E-002
force on displaced ion 54 direction 3 : 3.030 -3.542 -30.728
Born effective charge ion 54 direction 3 : -0.456 -0.115 3.398
Linear response progress:
Degree of freedom: 163/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.178397772644E-01 -0.17840E-01 -0.53380E-02 36877 0.179E-01
RMM: 2 -0.265766036762E-02 0.15182E-01 -0.55270E-03 21790 0.586E-02 0.165E-01
RMM: 3 -0.464648520809E-02 -0.19888E-02 -0.40910E-04 22815 0.154E-02 0.997E-02
RMM: 4 -0.589849738877E-02 -0.12520E-02 -0.53309E-04 22968 0.170E-02 0.194E-02
RMM: 5 -0.616385976963E-02 -0.26536E-03 -0.50572E-05 22963 0.483E-03 0.893E-03
RMM: 6 -0.613643724853E-02 0.27423E-04 0.10706E-07 23289 0.214E-03 0.468E-03
RMM: 7 -0.612270028717E-02 0.13737E-04 -0.11569E-07 23247 0.127E-03 0.204E-03
RMM: 8 -0.608120809505E-02 0.41492E-04 -0.36494E-06 24231 0.742E-04 0.985E-04
RMM: 9 -0.606839132834E-02 0.12817E-04 -0.35197E-06 25137 0.451E-04 0.444E-04
RMM: 10 -0.606735573290E-02 0.10356E-05 -0.33469E-06 27440 0.253E-04 0.234E-04
first order change of Fermi-energy 0.117300167577600
force on displaced ion 55 direction 1 : -28.889 1.046 -3.196
Born effective charge ion 55 direction 1 : 2.343 -0.232 0.489
Linear response progress:
Degree of freedom: 164/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128149513796E-01 -0.12815E-01 -0.31773E-02 35357 0.154E-01
RMM: 2 -0.181735073086E-02 0.10998E-01 -0.43427E-03 22049 0.506E-02 0.142E-01
RMM: 3 -0.408743047772E-02 -0.22701E-02 -0.37549E-04 22839 0.139E-02 0.852E-02
RMM: 4 -0.555830725937E-02 -0.14709E-02 -0.44251E-04 22938 0.149E-02 0.207E-02
RMM: 5 -0.581364685464E-02 -0.25534E-03 -0.52083E-05 22972 0.448E-03 0.879E-03
RMM: 6 -0.576607543538E-02 0.47571E-04 0.55135E-06 23298 0.201E-03 0.448E-03
RMM: 7 -0.572906445325E-02 0.37011E-04 0.12655E-05 23197 0.114E-03 0.161E-03
RMM: 8 -0.569154166396E-02 0.37523E-04 0.16823E-05 24361 0.598E-04 0.884E-04
RMM: 9 -0.567472192149E-02 0.16820E-04 0.21248E-05 25062 0.421E-04 0.389E-04
RMM: 10 -0.567305818371E-02 0.16637E-05 0.26108E-05 27784 0.235E-04 0.163E-04
first order change of Fermi-energy -0.143914132253198
force on displaced ion 55 direction 2 : 1.047 -28.633 -2.653
Born effective charge ion 55 direction 2 : 0.283 2.189 -0.469
Linear response progress:
Degree of freedom: 165/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.242266958141E-01 -0.24227E-01 -0.72059E-02 36872 0.196E-01
RMM: 2 -0.495521991472E-02 0.19271E-01 -0.64828E-03 21797 0.642E-02 0.183E-01
RMM: 3 -0.628314891662E-02 -0.13279E-02 -0.51040E-04 22812 0.166E-02 0.112E-01
RMM: 4 -0.663393903427E-02 -0.35079E-03 -0.46443E-04 23039 0.184E-02 0.212E-02
RMM: 5 -0.686332204153E-02 -0.22938E-03 0.22106E-04 23037 0.559E-03 0.101E-02
RMM: 6 -0.678040418543E-02 0.82918E-04 0.38428E-04 23416 0.220E-03 0.528E-03
RMM: 7 -0.671016913571E-02 0.70235E-04 0.52031E-04 23513 0.141E-03 0.233E-03
RMM: 8 -0.663695517381E-02 0.73214E-04 0.63095E-04 24355 0.863E-04 0.110E-03
RMM: 9 -0.660851308681E-02 0.28442E-04 0.72211E-04 25490 0.526E-04 0.557E-04
RMM: 10 -0.659863393527E-02 0.98792E-05 0.78921E-04 27375 0.329E-04 0.262E-04
RMM: 11 -0.659655205542E-02 0.20819E-05 0.84096E-04 29914 0.259E-04 0.121E-04
RMM: 12 -0.659522299114E-02 0.13291E-05 0.87427E-04 31808 0.230E-04 0.617E-05
RMM: 13 -0.659338462680E-02 0.18384E-05 0.89249E-04 32243 0.223E-04 0.252E-05
RMM: 14 -0.659473608917E-02 -0.13515E-05 0.87697E-04 32532 0.218E-04 0.124E-05
first order change of Fermi-energy 1.985527017569488E-002
force on displaced ion 55 direction 3 : -3.201 -2.655 -32.682
Born effective charge ion 55 direction 3 : 0.148 -0.563 2.865
Linear response progress:
Degree of freedom: 166/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.304831696785E-01 -0.30483E-01 -0.83601E-02 37347 0.228E-01
RMM: 2 -0.460221363092E-02 0.25881E-01 -0.81864E-03 22240 0.740E-02 0.229E-01
RMM: 3 -0.689207107246E-02 -0.22899E-02 -0.75237E-04 22877 0.202E-02 0.136E-01
RMM: 4 -0.853660684379E-02 -0.16445E-02 -0.88212E-04 23137 0.224E-02 0.216E-02
RMM: 5 -0.893878670953E-02 -0.40218E-03 -0.60604E-05 23135 0.546E-03 0.138E-02
RMM: 6 -0.909754028844E-02 -0.15875E-03 0.51820E-05 23268 0.314E-03 0.695E-03
RMM: 7 -0.916234060606E-02 -0.64800E-04 0.16752E-04 23470 0.217E-03 0.338E-03
RMM: 8 -0.906038768849E-02 0.10195E-03 0.28520E-04 24135 0.152E-03 0.195E-03
RMM: 9 -0.904756851148E-02 0.12819E-04 0.33697E-04 25188 0.755E-04 0.780E-04
RMM: 10 -0.902815747596E-02 0.19411E-04 0.36842E-04 26825 0.468E-04 0.340E-04
RMM: 11 -0.902906834735E-02 -0.91087E-06 0.39390E-04 29771 0.347E-04 0.133E-04
RMM: 12 -0.902863938977E-02 0.42896E-06 0.41286E-04 32147 0.298E-04 0.672E-05
RMM: 13 -0.903090125819E-02 -0.22619E-05 0.40342E-04 32880 0.288E-04 0.307E-05
RMM: 14 -0.903850837239E-02 -0.76071E-05 0.32918E-04 33357 0.284E-04 0.161E-05
first order change of Fermi-energy 2.444813811746660E-002
force on displaced ion 56 direction 1 : -38.319 -0.518 3.092
Born effective charge ion 56 direction 1 : 2.845 -0.130 0.342
Linear response progress:
Degree of freedom: 167/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.255174967319E-01 -0.25517E-01 -0.32598E-02 37135 0.232E-01
RMM: 2 -0.500219561117E-02 0.20515E-01 -0.78073E-03 22122 0.735E-02 0.218E-01
RMM: 3 -0.731380333871E-02 -0.23116E-02 -0.72673E-04 22897 0.197E-02 0.130E-01
RMM: 4 -0.906737704980E-02 -0.17536E-02 -0.95593E-04 23119 0.229E-02 0.213E-02
RMM: 5 -0.959045232135E-02 -0.52308E-03 -0.10557E-04 23127 0.665E-03 0.111E-02
RMM: 6 -0.963778491041E-02 -0.47333E-04 -0.32705E-05 23460 0.272E-03 0.563E-03
RMM: 7 -0.964896707471E-02 -0.11182E-04 -0.33374E-05 23616 0.168E-03 0.318E-03
RMM: 8 -0.956954046146E-02 0.79427E-04 -0.37037E-05 24209 0.135E-03 0.130E-03
RMM: 9 -0.956906306925E-02 0.47739E-06 -0.37061E-05 25868 0.622E-04 0.788E-04
first order change of Fermi-energy -5.437716112965951E-002
force on displaced ion 56 direction 2 : -0.522 -38.318 3.066
Born effective charge ion 56 direction 2 : 0.459 3.601 0.062
Linear response progress:
Degree of freedom: 168/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.317660847108E-01 -0.31766E-01 -0.55011E-02 37265 0.249E-01
RMM: 2 -0.715673239830E-02 0.24609E-01 -0.89121E-03 22218 0.786E-02 0.232E-01
RMM: 3 -0.893777984158E-02 -0.17810E-02 -0.78627E-04 23060 0.202E-02 0.139E-01
RMM: 4 -0.100658902342E-01 -0.11281E-02 -0.10430E-03 23231 0.238E-02 0.225E-02
RMM: 5 -0.104880101650E-01 -0.42212E-03 -0.11420E-04 23203 0.657E-03 0.130E-02
RMM: 6 -0.105803359251E-01 -0.92326E-04 -0.34916E-05 23502 0.313E-03 0.611E-03
RMM: 7 -0.105583962010E-01 0.21940E-04 -0.35510E-05 23925 0.181E-03 0.322E-03
RMM: 8 -0.104757815190E-01 0.82615E-04 -0.39062E-05 24537 0.131E-03 0.107E-03
RMM: 9 -0.104624216130E-01 0.13360E-04 -0.20244E-05 27090 0.589E-04 0.657E-04
RMM: 10 -0.104586909350E-01 0.37307E-05 -0.11168E-05 28106 0.465E-04 0.217E-04
first order change of Fermi-energy 2.817194302781600E-002
force on displaced ion 56 direction 3 : 3.093 3.062 -41.996
Born effective charge ion 56 direction 3 : 0.489 0.056 3.746
Linear response progress:
Degree of freedom: 169/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.342666537097E-01 -0.34267E-01 -0.12693E-01 36541 0.214E-01
RMM: 2 -0.520716062680E-02 0.29059E-01 -0.82872E-03 21725 0.669E-02 0.237E-01
RMM: 3 -0.717645726710E-02 -0.19693E-02 -0.66472E-04 22758 0.182E-02 0.143E-01
RMM: 4 -0.816211343057E-02 -0.98566E-03 -0.78848E-04 23091 0.209E-02 0.211E-02
RMM: 5 -0.850528933110E-02 -0.34318E-03 -0.56812E-05 23082 0.515E-03 0.130E-02
RMM: 6 -0.856458214717E-02 -0.59293E-04 0.41911E-05 23414 0.257E-03 0.681E-03
RMM: 7 -0.857584154221E-02 -0.11259E-04 -0.11387E-06 23392 0.222E-03 0.325E-03
RMM: 8 -0.850915668814E-02 0.66685E-04 0.86162E-06 24072 0.134E-03 0.173E-03
RMM: 9 -0.848935710560E-02 0.19800E-04 0.48226E-05 25233 0.644E-04 0.828E-04
RMM: 10 -0.848832408083E-02 0.10330E-05 0.68837E-05 26222 0.431E-04 0.285E-04
first order change of Fermi-energy 0.174460460663062
force on displaced ion 57 direction 1 : -41.091 -3.619 1.094
Born effective charge ion 57 direction 1 : 2.919 -0.571 0.154
Linear response progress:
Degree of freedom: 170/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.167175262893E-01 -0.16718E-01 -0.34029E-02 36885 0.186E-01
RMM: 2 -0.244555553967E-02 0.14272E-01 -0.36833E-03 22138 0.567E-02 0.183E-01
RMM: 3 -0.555926126653E-02 -0.31137E-02 -0.33967E-04 22586 0.166E-02 0.113E-01
RMM: 4 -0.760692987611E-02 -0.20477E-02 0.83350E-04 22882 0.190E-02 0.226E-02
RMM: 5 -0.788845687466E-02 -0.28153E-03 0.18368E-03 23039 0.514E-03 0.112E-02
RMM: 6 -0.788298704658E-02 0.54698E-05 0.22693E-03 23388 0.236E-03 0.502E-03
RMM: 7 -0.779520969852E-02 0.87777E-04 0.26362E-03 23518 0.136E-03 0.267E-03
RMM: 8 -0.771681060407E-02 0.78399E-04 0.29430E-03 24197 0.947E-04 0.895E-04
RMM: 9 -0.769373787286E-02 0.23073E-04 0.30593E-03 25893 0.468E-04 0.567E-04
RMM: 10 -0.768767480947E-02 0.60631E-05 0.31296E-03 26816 0.360E-04 0.177E-04
RMM: 11 -0.768264041470E-02 0.50344E-05 0.31698E-03 30208 0.265E-04 0.101E-04
RMM: 12 -0.768027154554E-02 0.23689E-05 0.31970E-03 31459 0.246E-04 0.432E-05
RMM: 13 -0.768099944726E-02 -0.72790E-06 0.31906E-03 32340 0.238E-04 0.209E-05
RMM: 14 -0.768258536272E-02 -0.15859E-05 0.31770E-03 32361 0.236E-04 0.132E-05
first order change of Fermi-energy -0.256438009300630
force on displaced ion 57 direction 2 : -3.620 -33.247 1.058
Born effective charge ion 57 direction 2 : -0.679 2.660 -0.681
Linear response progress:
Degree of freedom: 171/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.232531661292E-01 -0.23253E-01 -0.55840E-02 36979 0.205E-01
RMM: 2 -0.376794156821E-02 0.19485E-01 -0.64214E-03 21772 0.627E-02 0.205E-01
RMM: 3 -0.605288433260E-02 -0.22849E-02 -0.62867E-04 22713 0.170E-02 0.125E-01
RMM: 4 -0.748951954570E-02 -0.14366E-02 -0.78282E-04 23125 0.206E-02 0.224E-02
RMM: 5 -0.780145319020E-02 -0.31193E-03 -0.61250E-05 23060 0.544E-03 0.126E-02
RMM: 6 -0.789199556495E-02 -0.90542E-04 -0.47999E-06 23310 0.289E-03 0.580E-03
RMM: 7 -0.782631260498E-02 0.65683E-04 0.87489E-06 23717 0.160E-03 0.290E-03
RMM: 8 -0.776126265298E-02 0.65050E-04 0.48898E-06 24187 0.106E-03 0.122E-03
RMM: 9 -0.773975606926E-02 0.21507E-04 0.11860E-05 25738 0.556E-04 0.692E-04
RMM: 10 -0.773680331285E-02 0.29528E-05 0.19323E-05 26937 0.411E-04 0.251E-04
first order change of Fermi-energy 0.506757133675811
force on displaced ion 57 direction 3 : 1.095 1.055 -35.645
Born effective charge ion 57 direction 3 : 0.304 -0.742 2.922
Linear response progress:
Degree of freedom: 172/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.245181680954E-01 -0.24518E-01 -0.55715E-02 37190 0.219E-01
RMM: 2 -0.537906366662E-02 0.19139E-01 -0.61159E-03 21973 0.696E-02 0.206E-01
RMM: 3 -0.791550970799E-02 -0.25364E-02 -0.26011E-04 22657 0.187E-02 0.124E-01
RMM: 4 -0.997602422921E-02 -0.20605E-02 -0.45827E-04 22897 0.212E-02 0.226E-02
RMM: 5 -0.105557464531E-01 -0.57972E-03 0.33671E-04 23079 0.576E-03 0.124E-02
RMM: 6 -0.106657258887E-01 -0.10998E-03 0.44612E-04 23319 0.286E-03 0.578E-03
RMM: 7 -0.107051895585E-01 -0.39464E-04 0.43474E-04 23553 0.148E-03 0.305E-03
RMM: 8 -0.107050350830E-01 0.15448E-06 0.42815E-04 24146 0.106E-03 0.122E-03
RMM: 9 -0.106970842709E-01 0.79508E-05 0.43496E-04 25449 0.628E-04 0.635E-04
RMM: 10 -0.106996098578E-01 -0.25256E-05 0.42990E-04 26976 0.405E-04 0.290E-04
RMM: 11 -0.107002512460E-01 -0.64139E-06 0.41884E-04 29545 0.312E-04 0.111E-04
RMM: 12 -0.107024023198E-01 -0.21511E-05 0.41045E-04 32342 0.271E-04 0.627E-05
RMM: 13 -0.107041935951E-01 -0.17913E-05 0.39744E-04 32420 0.267E-04 0.230E-05
RMM: 14 -0.107034803763E-01 0.71322E-06 0.40641E-04 32828 0.263E-04 0.145E-05
first order change of Fermi-energy 0.123179329654854
force on displaced ion 58 direction 1 : -35.982 2.842 2.344
Born effective charge ion 58 direction 1 : 2.774 -0.277 -0.089
Linear response progress:
Degree of freedom: 173/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.263830611849E-01 -0.26383E-01 -0.62686E-02 37387 0.219E-01
RMM: 2 -0.619217820334E-02 0.20191E-01 -0.60452E-03 22165 0.699E-02 0.210E-01
RMM: 3 -0.855814278555E-02 -0.23660E-02 -0.47351E-04 22816 0.192E-02 0.128E-01
RMM: 4 -0.102455051292E-01 -0.16874E-02 -0.74995E-04 23080 0.218E-02 0.242E-02
RMM: 5 -0.106471543308E-01 -0.40165E-03 0.24906E-04 23130 0.631E-03 0.117E-02
RMM: 6 -0.106378788228E-01 0.92755E-05 0.35828E-04 23527 0.278E-03 0.595E-03
RMM: 7 -0.106352203226E-01 0.26585E-05 0.37100E-04 23897 0.152E-03 0.287E-03
RMM: 8 -0.105878993049E-01 0.47321E-04 0.38040E-04 24616 0.108E-03 0.114E-03
RMM: 9 -0.105660194196E-01 0.21880E-04 0.37911E-04 26205 0.625E-04 0.622E-04
RMM: 10 -0.105641019363E-01 0.19175E-05 0.26439E-04 28114 0.425E-04 0.283E-04
RMM: 11 -0.105656799377E-01 -0.15780E-05 0.22146E-04 30704 0.350E-04 0.924E-05
RMM: 12 -0.105671131389E-01 -0.14332E-05 0.21049E-04 33030 0.312E-04 0.569E-05
RMM: 13 -0.105677192827E-01 -0.60614E-06 0.20618E-04 33013 0.310E-04 0.200E-05
RMM: 14 -0.105678859198E-01 -0.16664E-06 0.20411E-04 33357 0.306E-04 0.118E-05
first order change of Fermi-energy -0.152721094548469
force on displaced ion 58 direction 2 : 2.842 -37.893 -0.148
Born effective charge ion 58 direction 2 : -0.552 3.193 -0.407
Linear response progress:
Degree of freedom: 174/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.268687163215E-01 -0.26869E-01 -0.42721E-02 37302 0.229E-01
RMM: 2 -0.643500784514E-02 0.20434E-01 -0.77879E-03 21986 0.728E-02 0.219E-01
RMM: 3 -0.812422364925E-02 -0.16892E-02 -0.73958E-04 22782 0.199E-02 0.132E-01
RMM: 4 -0.890753912320E-02 -0.78332E-03 -0.93450E-04 23071 0.224E-02 0.234E-02
RMM: 5 -0.930089925433E-02 -0.39336E-03 -0.14993E-04 23098 0.675E-03 0.126E-02
RMM: 6 -0.929752959506E-02 0.33697E-05 -0.73933E-05 23324 0.288E-03 0.630E-03
first order change of Fermi-energy 0.142947518008069
force on displaced ion 58 direction 3 : 2.351 -0.187 -38.794
Born effective charge ion 58 direction 3 : 0.004 -0.952 3.035
Linear response progress:
Degree of freedom: 175/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.169944819047E-01 -0.16994E-01 -0.49005E-02 36342 0.190E-01
RMM: 2 -0.142421422386E-02 0.15570E-01 -0.55368E-03 21723 0.615E-02 0.164E-01
RMM: 3 -0.374428272785E-02 -0.23201E-02 -0.56853E-04 22762 0.164E-02 0.997E-02
RMM: 4 -0.556632936587E-02 -0.18220E-02 -0.68519E-04 22971 0.192E-02 0.205E-02
RMM: 5 -0.587277951454E-02 -0.30645E-03 -0.18933E-04 22992 0.560E-03 0.924E-03
RMM: 6 -0.589205250763E-02 -0.19273E-04 -0.14303E-04 23465 0.221E-03 0.487E-03
RMM: 7 -0.583953996648E-02 0.52513E-04 -0.15147E-04 23595 0.140E-03 0.240E-03
RMM: 8 -0.580650102652E-02 0.33039E-04 -0.15581E-04 24607 0.711E-04 0.120E-03
RMM: 9 -0.577804719740E-02 0.28454E-04 -0.15707E-04 24981 0.588E-04 0.601E-04
RMM: 10 -0.577877513782E-02 -0.72794E-06 -0.15622E-04 26868 0.356E-04 0.194E-04
RMM: 11 -0.577838126642E-02 0.39387E-06 -0.14999E-04 30544 0.247E-04 0.115E-04
RMM: 12 -0.577894693535E-02 -0.56567E-06 -0.14626E-04 31723 0.229E-04 0.509E-05
RMM: 13 -0.577900340287E-02 -0.56468E-07 -0.14447E-04 32269 0.224E-04 0.213E-05
RMM: 14 -0.577909078592E-02 -0.87383E-07 -0.14461E-04 32494 0.220E-04 0.117E-05
first order change of Fermi-energy 0.100532374482531
force on displaced ion 59 direction 1 : -28.408 2.281 -1.877
Born effective charge ion 59 direction 1 : 2.787 0.339 0.268
Linear response progress:
Degree of freedom: 176/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.206116534144E-01 -0.20612E-01 -0.71002E-02 36997 0.202E-01
RMM: 2 -0.212197344230E-02 0.18490E-01 -0.52206E-03 21433 0.647E-02 0.182E-01
RMM: 3 -0.439776739497E-02 -0.22758E-02 -0.49916E-04 22891 0.173E-02 0.113E-01
RMM: 4 -0.628744066839E-02 -0.18897E-02 -0.63626E-04 23089 0.203E-02 0.203E-02
RMM: 5 -0.656469258222E-02 -0.27725E-03 0.61561E-05 23042 0.557E-03 0.102E-02
RMM: 6 -0.662368041040E-02 -0.58988E-04 0.13766E-04 23494 0.242E-03 0.519E-03
RMM: 7 -0.659417017183E-02 0.29510E-04 0.15998E-04 23755 0.135E-03 0.250E-03
RMM: 8 -0.655348424232E-02 0.40686E-04 0.17143E-04 24282 0.914E-04 0.102E-03
RMM: 9 -0.654043843654E-02 0.13046E-04 0.18121E-04 25815 0.512E-04 0.538E-04
RMM: 10 -0.653844035601E-02 0.19981E-05 0.19862E-04 27820 0.340E-04 0.191E-04
RMM: 11 -0.653762139405E-02 0.81896E-06 0.21321E-04 30826 0.264E-04 0.993E-05
RMM: 12 -0.653698971841E-02 0.63168E-06 0.22741E-04 32122 0.246E-04 0.445E-05
RMM: 13 -0.653615532743E-02 0.83439E-06 0.23854E-04 32811 0.240E-04 0.198E-05
first order change of Fermi-energy -0.105137581154513
force on displaced ion 59 direction 2 : 2.281 -26.890 -5.182
Born effective charge ion 59 direction 2 : -0.380 3.100 0.298
Linear response progress:
Degree of freedom: 177/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.231731926808E-01 -0.23173E-01 -0.61684E-02 37191 0.213E-01
RMM: 2 -0.386262059761E-02 0.19311E-01 -0.66624E-03 21447 0.686E-02 0.183E-01
RMM: 3 -0.558665721286E-02 -0.17240E-02 -0.59683E-04 22934 0.175E-02 0.111E-01
RMM: 4 -0.668910091142E-02 -0.11024E-02 -0.73349E-04 23088 0.203E-02 0.201E-02
RMM: 5 -0.697621927949E-02 -0.28712E-03 -0.14979E-04 23059 0.556E-03 0.106E-02
RMM: 6 -0.701200868918E-02 -0.35789E-04 -0.15337E-04 23449 0.256E-03 0.527E-03
RMM: 7 -0.696225074461E-02 0.49758E-04 -0.20629E-04 23845 0.146E-03 0.254E-03
RMM: 8 -0.693097994040E-02 0.31271E-04 -0.26649E-04 24554 0.815E-04 0.121E-03
RMM: 9 -0.691231880653E-02 0.18661E-04 -0.31676E-04 25454 0.585E-04 0.568E-04
RMM: 10 -0.691912618528E-02 -0.68074E-05 -0.34729E-04 27625 0.367E-04 0.218E-04
RMM: 11 -0.692235912766E-02 -0.32329E-05 -0.37129E-04 30604 0.286E-04 0.104E-04
RMM: 12 -0.692482917897E-02 -0.24701E-05 -0.38256E-04 32354 0.259E-04 0.507E-05
RMM: 13 -0.692592658009E-02 -0.10974E-05 -0.38981E-04 32926 0.254E-04 0.204E-05
RMM: 14 -0.692845432693E-02 -0.25277E-05 -0.41554E-04 33023 0.251E-04 0.110E-05
first order change of Fermi-energy 2.169121267741603E-002
force on displaced ion 59 direction 3 : -1.876 -5.183 -29.443
Born effective charge ion 59 direction 3 : 0.456 -0.017 3.172
Linear response progress:
Degree of freedom: 178/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.203904755453E-01 -0.20390E-01 -0.41889E-02 36781 0.208E-01
RMM: 2 -0.273597794440E-02 0.17654E-01 -0.64747E-03 21853 0.668E-02 0.194E-01
RMM: 3 -0.511987531108E-02 -0.23839E-02 -0.64973E-04 22672 0.182E-02 0.118E-01
RMM: 4 -0.703080046466E-02 -0.19109E-02 -0.95008E-04 23038 0.209E-02 0.223E-02
RMM: 5 -0.747454014941E-02 -0.44374E-03 -0.28593E-04 23088 0.615E-03 0.107E-02
RMM: 6 -0.754103734926E-02 -0.66497E-04 -0.25900E-04 23537 0.248E-03 0.558E-03
RMM: 7 -0.753228539406E-02 0.87520E-05 -0.30500E-04 23704 0.143E-03 0.284E-03
RMM: 8 -0.749234936562E-02 0.39936E-04 -0.34047E-04 24513 0.984E-04 0.116E-03
RMM: 9 -0.747682507571E-02 0.15524E-04 -0.36099E-04 25979 0.596E-04 0.623E-04
RMM: 10 -0.747501025327E-02 0.18148E-05 -0.37631E-04 27832 0.389E-04 0.251E-04
RMM: 11 -0.747705479180E-02 -0.20445E-05 -0.38945E-04 30967 0.303E-04 0.115E-04
RMM: 12 -0.747975745856E-02 -0.27027E-05 -0.40582E-04 32694 0.277E-04 0.551E-05
RMM: 13 -0.748037112822E-02 -0.61367E-06 -0.40847E-04 33227 0.271E-04 0.246E-05
RMM: 14 -0.748099597375E-02 -0.62485E-06 -0.41435E-04 33429 0.268E-04 0.111E-05
first order change of Fermi-energy 0.352297448065070
force on displaced ion 60 direction 1 : -31.546 -0.498 -4.852
Born effective charge ion 60 direction 1 : 2.887 -0.025 0.364
Linear response progress:
Degree of freedom: 179/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.215436891270E-01 -0.21544E-01 -0.26399E-02 37191 0.214E-01
RMM: 2 -0.383846328220E-02 0.17705E-01 -0.76055E-03 21756 0.681E-02 0.203E-01
RMM: 3 -0.582782594611E-02 -0.19894E-02 -0.73746E-04 22880 0.178E-02 0.124E-01
RMM: 4 -0.727874773866E-02 -0.14509E-02 -0.82080E-04 23175 0.199E-02 0.210E-02
RMM: 5 -0.752642629272E-02 -0.24768E-03 -0.12560E-04 23140 0.499E-03 0.125E-02
RMM: 6 -0.763046418957E-02 -0.10404E-03 -0.94276E-05 23226 0.295E-03 0.587E-03
RMM: 7 -0.759749432232E-02 0.32970E-04 -0.74216E-05 23515 0.175E-03 0.308E-03
RMM: 8 -0.753452730489E-02 0.62967E-04 -0.61700E-05 24154 0.108E-03 0.137E-03
RMM: 9 -0.750251895443E-02 0.32008E-04 -0.84442E-05 25206 0.592E-04 0.698E-04
RMM: 10 -0.749766289993E-02 0.48561E-05 -0.91091E-05 26848 0.364E-04 0.311E-04
first order change of Fermi-energy -0.112403747081724
force on displaced ion 60 direction 2 : -0.499 -36.459 -4.749
Born effective charge ion 60 direction 2 : -0.387 3.305 -0.783
Linear response progress:
Degree of freedom: 180/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.247727341062E-01 -0.24773E-01 -0.22393E-02 37270 0.220E-01
RMM: 2 -0.680606693289E-02 0.17967E-01 -0.76362E-03 21554 0.727E-02 0.223E-01
RMM: 3 -0.855801907481E-02 -0.17520E-02 -0.63991E-04 22840 0.194E-02 0.135E-01
RMM: 4 -0.945983039840E-02 -0.90181E-03 -0.69157E-04 23172 0.212E-02 0.251E-02
RMM: 5 -0.987216112572E-02 -0.41233E-03 0.51958E-05 23220 0.629E-03 0.122E-02
RMM: 6 -0.988372809339E-02 -0.11567E-04 0.99062E-05 23495 0.283E-03 0.652E-03
RMM: 7 -0.993031191407E-02 -0.46584E-04 0.44881E-05 23517 0.178E-03 0.303E-03
RMM: 8 -0.991542848317E-02 0.14883E-04 0.30605E-05 24628 0.108E-03 0.146E-03
RMM: 9 -0.989773795932E-02 0.17691E-04 -0.32459E-05 25571 0.723E-04 0.783E-04
RMM: 10 -0.989956489199E-02 -0.18269E-05 -0.59710E-05 27133 0.477E-04 0.415E-04
first order change of Fermi-energy -0.511563895986339
force on displaced ion 60 direction 3 : -4.849 -4.746 -36.138
Born effective charge ion 60 direction 3 : 0.272 -0.550 3.250
Linear response progress:
Degree of freedom: 181/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.261127614926E-01 -0.26113E-01 -0.85346E-02 36970 0.223E-01
RMM: 2 -0.280796617851E-02 0.23305E-01 -0.72889E-03 21098 0.711E-02 0.202E-01
RMM: 3 -0.450880960310E-02 -0.17008E-02 -0.67631E-04 22866 0.186E-02 0.122E-01
RMM: 4 -0.572964878809E-02 -0.12208E-02 -0.66701E-04 23158 0.217E-02 0.208E-02
RMM: 5 -0.603963821795E-02 -0.30999E-03 0.11948E-04 23096 0.549E-03 0.121E-02
RMM: 6 -0.616278400426E-02 -0.12315E-03 0.18432E-04 23323 0.296E-03 0.551E-03
RMM: 7 -0.611626284126E-02 0.46521E-04 0.20759E-04 23824 0.158E-03 0.294E-03
RMM: 8 -0.605679337996E-02 0.59469E-04 0.22385E-04 24219 0.109E-03 0.127E-03
RMM: 9 -0.603300980453E-02 0.23784E-04 0.23015E-04 25747 0.599E-04 0.700E-04
RMM: 10 -0.603733484800E-02 -0.43250E-05 0.23127E-04 27384 0.391E-04 0.293E-04
RMM: 11 -0.603984420777E-02 -0.25094E-05 0.23170E-04 29450 0.307E-04 0.120E-04
RMM: 12 -0.604063005979E-02 -0.78585E-06 0.23227E-04 32025 0.265E-04 0.644E-05
RMM: 13 -0.604191300094E-02 -0.12829E-05 0.22591E-04 32661 0.256E-04 0.266E-05
RMM: 14 -0.604120810480E-02 0.70490E-06 0.23503E-04 33102 0.253E-04 0.136E-05
first order change of Fermi-energy 0.180204347649371
force on displaced ion 61 direction 1 : -32.919 2.252 -1.154
Born effective charge ion 61 direction 1 : 3.079 -0.182 0.031
Linear response progress:
Degree of freedom: 182/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.907133399383E-02 -0.90713E-02 -0.77604E-03 34993 0.155E-01
RMM: 2 -0.893494310359E-03 0.81778E-02 -0.33460E-03 21521 0.481E-02 0.125E-01
RMM: 3 -0.366519534845E-02 -0.27717E-02 -0.31838E-04 22888 0.129E-02 0.785E-02
RMM: 4 -0.615248272909E-02 -0.24873E-02 -0.60403E-04 23019 0.166E-02 0.172E-02
RMM: 5 -0.632542215287E-02 -0.17294E-03 -0.15543E-04 23010 0.406E-03 0.837E-03
RMM: 6 -0.636154885455E-02 -0.36127E-04 -0.17217E-04 23339 0.197E-03 0.389E-03
RMM: 7 -0.630134232273E-02 0.60207E-04 -0.19130E-04 23635 0.117E-03 0.169E-03
RMM: 8 -0.627645094863E-02 0.24891E-04 -0.19246E-04 24979 0.574E-04 0.820E-04
RMM: 9 -0.626432872117E-02 0.12122E-04 -0.19686E-04 25909 0.407E-04 0.421E-04
RMM: 10 -0.626755891876E-02 -0.32302E-05 -0.20629E-04 28626 0.260E-04 0.155E-04
RMM: 11 -0.626902430668E-02 -0.14654E-05 -0.21302E-04 31372 0.212E-04 0.850E-05
RMM: 12 -0.626906833417E-02 -0.44027E-07 -0.21343E-04 32175 0.202E-04 0.308E-05
RMM: 13 -0.626868991018E-02 0.37842E-06 -0.21041E-04 32731 0.197E-04 0.144E-05
first order change of Fermi-energy -0.138654286162121
force on displaced ion 61 direction 2 : 2.251 -20.767 -0.706
Born effective charge ion 61 direction 2 : -0.344 2.902 -0.243
Linear response progress:
Degree of freedom: 183/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.221544879822E-01 -0.22154E-01 -0.68769E-02 37099 0.208E-01
RMM: 2 -0.291062050424E-02 0.19244E-01 -0.60667E-03 21279 0.668E-02 0.198E-01
RMM: 3 -0.489611247898E-02 -0.19855E-02 -0.61169E-04 22912 0.185E-02 0.123E-01
RMM: 4 -0.640570012818E-02 -0.15096E-02 -0.83097E-04 23114 0.212E-02 0.220E-02
RMM: 5 -0.669814949469E-02 -0.29245E-03 -0.47999E-05 23051 0.592E-03 0.106E-02
RMM: 6 -0.675418687570E-02 -0.56037E-04 -0.12552E-05 23418 0.242E-03 0.561E-03
RMM: 7 -0.673032830240E-02 0.23859E-04 0.19891E-06 23556 0.143E-03 0.260E-03
RMM: 8 -0.668521272641E-02 0.45116E-04 0.20801E-05 24295 0.947E-04 0.106E-03
RMM: 9 -0.666869339823E-02 0.16519E-04 0.16587E-05 25834 0.523E-04 0.597E-04
RMM: 10 -0.666796395110E-02 0.72945E-06 0.11975E-06 27416 0.350E-04 0.219E-04
first order change of Fermi-energy -3.933364573018294E-002
force on displaced ion 61 direction 3 : -1.155 -0.707 -28.960
Born effective charge ion 61 direction 3 : -0.186 -0.058 3.108
Linear response progress:
Degree of freedom: 184/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.171864090637E-01 -0.17186E-01 -0.21203E-02 36204 0.192E-01
RMM: 2 -0.315179875888E-02 0.14035E-01 -0.61433E-03 21918 0.585E-02 0.198E-01
RMM: 3 -0.554469761237E-02 -0.23929E-02 -0.64175E-04 22858 0.167E-02 0.122E-01
RMM: 4 -0.747383970656E-02 -0.19291E-02 -0.84686E-04 23257 0.202E-02 0.200E-02
RMM: 5 -0.784037612769E-02 -0.36654E-03 -0.49142E-05 23125 0.512E-03 0.106E-02
RMM: 6 -0.794326354848E-02 -0.10289E-03 0.66692E-06 23389 0.254E-03 0.513E-03
RMM: 7 -0.793877870712E-02 0.44848E-05 0.23787E-05 23772 0.129E-03 0.281E-03
first order change of Fermi-energy 1.69160933582864
force on displaced ion 62 direction 1 : -29.104 -0.580 -5.952
Born effective charge ion 62 direction 1 : 3.032 0.001 0.501
Linear response progress:
Degree of freedom: 185/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.269177793776E-01 -0.26918E-01 -0.86738E-02 36859 0.218E-01
RMM: 2 -0.308494707609E-02 0.23833E-01 -0.79111E-03 21839 0.679E-02 0.198E-01
RMM: 3 -0.515979006963E-02 -0.20748E-02 -0.73188E-04 22921 0.182E-02 0.121E-01
RMM: 4 -0.682225579876E-02 -0.16625E-02 -0.84620E-04 23165 0.211E-02 0.200E-02
RMM: 5 -0.716507093782E-02 -0.34282E-03 -0.89156E-05 23096 0.530E-03 0.119E-02
RMM: 6 -0.730838399524E-02 -0.14331E-03 -0.54848E-05 23401 0.297E-03 0.526E-03
RMM: 7 -0.729180369140E-02 0.16580E-04 -0.51681E-05 23935 0.142E-03 0.300E-03
RMM: 8 -0.722309790272E-02 0.68706E-04 -0.63645E-05 24144 0.112E-03 0.107E-03
RMM: 9 -0.721335736109E-02 0.97405E-05 -0.74922E-05 26076 0.528E-04 0.651E-04
first order change of Fermi-energy 0.508896318605773
force on displaced ion 62 direction 2 : -0.585 -30.791 -2.311
Born effective charge ion 62 direction 2 : 0.048 3.553 0.471
Linear response progress:
Degree of freedom: 186/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166418150661E-01 -0.16642E-01 -0.31068E-02 37196 0.195E-01
RMM: 2 -0.231128783545E-02 0.14331E-01 -0.49062E-03 21705 0.599E-02 0.171E-01
RMM: 3 -0.459469470039E-02 -0.22834E-02 -0.61431E-04 22906 0.165E-02 0.107E-01
RMM: 4 -0.649178070638E-02 -0.18971E-02 -0.93519E-04 23179 0.199E-02 0.202E-02
RMM: 5 -0.671369566495E-02 -0.22191E-03 -0.19066E-04 23185 0.509E-03 0.112E-02
RMM: 6 -0.680039556921E-02 -0.86700E-04 -0.18436E-04 23494 0.301E-03 0.507E-03
RMM: 7 -0.675724208076E-02 0.43153E-04 -0.19808E-04 24293 0.127E-03 0.280E-03
RMM: 8 -0.668906931948E-02 0.68173E-04 -0.20990E-04 24271 0.111E-03 0.124E-03
RMM: 9 -0.667287041954E-02 0.16199E-04 -0.22227E-04 25993 0.595E-04 0.680E-04
RMM: 10 -0.667022685060E-02 0.26436E-05 -0.24289E-04 27764 0.425E-04 0.282E-04
RMM: 11 -0.667211043645E-02 -0.18836E-05 -0.25534E-04 30147 0.345E-04 0.134E-04
RMM: 12 -0.667420706137E-02 -0.20966E-05 -0.26176E-04 32068 0.311E-04 0.620E-05
RMM: 13 -0.667489610159E-02 -0.68904E-06 -0.26558E-04 32970 0.301E-04 0.302E-05
RMM: 14 -0.667485368939E-02 0.42412E-07 -0.26225E-04 33049 0.298E-04 0.157E-05
first order change of Fermi-energy 0.953866006312065
force on displaced ion 62 direction 3 : -5.945 -2.312 -27.174
Born effective charge ion 62 direction 3 : 0.148 0.483 3.667
Linear response progress:
Degree of freedom: 187/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163531123730E-01 -0.16353E-01 -0.49433E-02 36769 0.179E-01
RMM: 2 -0.127517024686E-02 0.15078E-01 -0.50406E-03 21494 0.575E-02 0.159E-01
RMM: 3 -0.343727556106E-02 -0.21621E-02 -0.48692E-04 22892 0.150E-02 0.990E-02
RMM: 4 -0.493099874774E-02 -0.14937E-02 -0.52501E-04 23074 0.176E-02 0.204E-02
RMM: 5 -0.512795424024E-02 -0.19696E-03 -0.57909E-05 23153 0.407E-03 0.119E-02
RMM: 6 -0.523102130526E-02 -0.10307E-03 -0.39827E-05 23212 0.288E-03 0.473E-03
RMM: 7 -0.518929003893E-02 0.41731E-04 -0.29838E-05 23849 0.127E-03 0.243E-03
RMM: 8 -0.515625651150E-02 0.33034E-04 -0.17686E-05 24286 0.801E-04 0.130E-03
RMM: 9 -0.512526455302E-02 0.30992E-04 -0.20914E-05 24957 0.573E-04 0.582E-04
RMM: 10 -0.512451438419E-02 0.75017E-06 -0.22340E-05 26878 0.304E-04 0.284E-04
first order change of Fermi-energy 9.078308088598663E-002
force on displaced ion 63 direction 1 : -22.912 -4.085 -1.432
Born effective charge ion 63 direction 1 : 3.049 -0.025 -0.571
Linear response progress:
Degree of freedom: 188/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111946306957E-01 -0.11195E-01 -0.38441E-02 35829 0.168E-01
RMM: 2 0.100218473049E-02 0.12197E-01 -0.39115E-03 21841 0.508E-02 0.161E-01
RMM: 3 -0.209835552079E-02 -0.31005E-02 -0.49963E-04 22780 0.153E-02 0.988E-02
RMM: 4 -0.458250043311E-02 -0.24841E-02 -0.53058E-04 22861 0.164E-02 0.228E-02
RMM: 5 -0.490285899696E-02 -0.32036E-03 -0.56149E-05 23006 0.469E-03 0.922E-03
RMM: 6 -0.495853259668E-02 -0.55674E-04 -0.20323E-05 23299 0.197E-03 0.441E-03
RMM: 7 -0.491836835131E-02 0.40164E-04 -0.12951E-05 23340 0.123E-03 0.217E-03
RMM: 8 -0.488933231200E-02 0.29036E-04 -0.66118E-06 24426 0.707E-04 0.960E-04
RMM: 9 -0.488469981116E-02 0.46325E-05 -0.77671E-06 25552 0.449E-04 0.441E-04
first order change of Fermi-energy 1.448899830246431E-002
force on displaced ion 63 direction 2 : -4.081 -31.338 -3.428
Born effective charge ion 63 direction 2 : 0.043 2.081 -0.725
Linear response progress:
Degree of freedom: 189/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.214073327527E-01 -0.21407E-01 -0.66384E-02 37172 0.198E-01
RMM: 2 -0.300585230280E-02 0.18401E-01 -0.60357E-03 21333 0.618E-02 0.180E-01
RMM: 3 -0.500736328710E-02 -0.20015E-02 -0.53264E-04 22892 0.159E-02 0.110E-01
RMM: 4 -0.631588654270E-02 -0.13085E-02 -0.58400E-04 23153 0.185E-02 0.199E-02
RMM: 5 -0.651825858916E-02 -0.20237E-03 -0.50224E-05 23190 0.444E-03 0.118E-02
RMM: 6 -0.658317418252E-02 -0.64916E-04 -0.49357E-05 23251 0.299E-03 0.492E-03
RMM: 7 -0.652985822888E-02 0.53316E-04 -0.66038E-05 24246 0.131E-03 0.253E-03
RMM: 8 -0.648996676467E-02 0.39891E-04 -0.69698E-05 24843 0.857E-04 0.126E-03
RMM: 9 -0.646754490839E-02 0.22422E-04 -0.10117E-04 25928 0.611E-04 0.579E-04
RMM: 10 -0.646760695986E-02 -0.62051E-07 -0.98034E-05 28698 0.366E-04 0.289E-04
first order change of Fermi-energy -3.957280501130089E-002
force on displaced ion 63 direction 3 : -1.431 -3.427 -28.195
Born effective charge ion 63 direction 3 : -0.320 -0.803 3.390
Linear response progress:
Degree of freedom: 190/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.672211623757E-02 -0.67221E-02 -0.17739E-02 34623 0.139E-01
RMM: 2 0.108645742617E-02 0.78086E-02 -0.32050E-03 21838 0.437E-02 0.112E-01
RMM: 3 -0.172980545368E-02 -0.28163E-02 -0.30240E-04 22872 0.118E-02 0.694E-02
RMM: 4 -0.432861768034E-02 -0.25988E-02 -0.38404E-04 22967 0.141E-02 0.161E-02
RMM: 5 -0.449373158133E-02 -0.16511E-03 0.20912E-05 22948 0.356E-03 0.745E-03
RMM: 6 -0.452390910503E-02 -0.30178E-04 0.70736E-05 23326 0.163E-03 0.347E-03
RMM: 7 -0.445473861118E-02 0.69170E-04 0.10160E-04 23452 0.102E-03 0.158E-03
RMM: 8 -0.443217647053E-02 0.22562E-04 0.12157E-04 24535 0.517E-04 0.774E-04
RMM: 9 -0.442051441289E-02 0.11662E-04 0.13561E-04 25395 0.360E-04 0.425E-04
RMM: 10 -0.442414067620E-02 -0.36263E-05 0.14536E-04 27362 0.236E-04 0.151E-04
RMM: 11 -0.442427380208E-02 -0.13313E-06 0.14757E-04 30861 0.166E-04 0.906E-05
RMM: 12 -0.442349327593E-02 0.78053E-06 0.14974E-04 31049 0.159E-04 0.321E-05
RMM: 13 -0.442337623762E-02 0.11704E-06 0.14985E-04 31750 0.151E-04 0.167E-05
first order change of Fermi-energy 0.118855880287433
force on displaced ion 64 direction 1 : -21.520 1.183 -1.256
Born effective charge ion 64 direction 1 : 2.215 -0.093 0.013
Linear response progress:
Degree of freedom: 191/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.192519910994E-01 -0.19252E-01 -0.71166E-02 36376 0.189E-01
RMM: 2 -0.164598425022E-02 0.17606E-01 -0.48195E-03 21202 0.587E-02 0.184E-01
RMM: 3 -0.355480868745E-02 -0.19088E-02 -0.49227E-04 22886 0.160E-02 0.114E-01
RMM: 4 -0.506702742864E-02 -0.15122E-02 -0.55928E-04 23123 0.185E-02 0.198E-02
RMM: 5 -0.528856457895E-02 -0.22154E-03 0.37750E-05 23087 0.477E-03 0.105E-02
RMM: 6 -0.535925027651E-02 -0.70686E-04 0.79565E-05 23396 0.232E-03 0.519E-03
RMM: 7 -0.532399151373E-02 0.35259E-04 0.90067E-05 23701 0.139E-03 0.244E-03
RMM: 8 -0.529254570699E-02 0.31446E-04 0.93839E-05 24282 0.832E-04 0.112E-03
RMM: 9 -0.527708559930E-02 0.15460E-04 0.10902E-04 25557 0.508E-04 0.604E-04
RMM: 10 -0.527570222625E-02 0.13834E-05 0.12302E-04 27466 0.317E-04 0.294E-04
RMM: 11 -0.527620145298E-02 -0.49923E-06 0.13128E-04 28806 0.268E-04 0.120E-04
RMM: 12 -0.527677152746E-02 -0.57007E-06 0.13788E-04 30970 0.229E-04 0.596E-05
RMM: 13 -0.527655347300E-02 0.21805E-06 0.14424E-04 32072 0.217E-04 0.263E-05
RMM: 14 -0.527655710252E-02 -0.36295E-08 0.14597E-04 32117 0.214E-04 0.137E-05
first order change of Fermi-energy 0.446301782019076
force on displaced ion 64 direction 2 : 1.183 -25.890 -5.000
Born effective charge ion 64 direction 2 : -0.662 3.007 0.519
Linear response progress:
Degree of freedom: 192/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.153668715946E-01 -0.15367E-01 -0.35722E-02 36546 0.168E-01
RMM: 2 -0.293669346680E-02 0.12430E-01 -0.41259E-03 21442 0.540E-02 0.143E-01
RMM: 3 -0.464162457108E-02 -0.17049E-02 -0.37971E-04 22941 0.142E-02 0.874E-02
RMM: 4 -0.563722669912E-02 -0.99560E-03 -0.50185E-04 23070 0.160E-02 0.189E-02
RMM: 5 -0.583728548365E-02 -0.20006E-03 -0.82501E-05 23074 0.459E-03 0.852E-03
RMM: 6 -0.579210722051E-02 0.45178E-04 -0.53357E-05 23548 0.184E-03 0.424E-03
RMM: 7 -0.573527485500E-02 0.56832E-04 -0.56560E-05 23685 0.115E-03 0.179E-03
RMM: 8 -0.569594886703E-02 0.39326E-04 -0.56495E-05 24669 0.611E-04 0.959E-04
RMM: 9 -0.568232061107E-02 0.13628E-04 -0.51744E-05 25403 0.447E-04 0.488E-04
RMM: 10 -0.568390640620E-02 -0.15858E-05 -0.48120E-05 27520 0.284E-04 0.172E-04
first order change of Fermi-energy 0.361489763032163
force on displaced ion 64 direction 3 : -1.256 -4.997 -22.614
Born effective charge ion 64 direction 3 : -0.016 0.047 2.885
Linear response progress:
Degree of freedom: 193/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106984165557E-01 -0.10698E-01 -0.27540E-02 36349 0.174E-01
RMM: 2 0.487130065645E-03 0.11186E-01 -0.37269E-03 21537 0.542E-02 0.141E-01
RMM: 3 -0.211401505563E-02 -0.26011E-02 -0.44628E-04 22823 0.147E-02 0.887E-02
RMM: 4 -0.449247237253E-02 -0.23785E-02 -0.51425E-04 23038 0.172E-02 0.210E-02
RMM: 5 -0.479215051740E-02 -0.29968E-03 -0.55717E-05 23143 0.402E-03 0.120E-02
RMM: 6 -0.496894938746E-02 -0.17680E-03 -0.44551E-05 23015 0.293E-03 0.449E-03
RMM: 7 -0.492870694562E-02 0.40242E-04 -0.38584E-05 23998 0.125E-03 0.235E-03
RMM: 8 -0.489710723151E-02 0.31600E-04 -0.41728E-05 24591 0.823E-04 0.126E-03
RMM: 9 -0.486832858785E-02 0.28779E-04 -0.43916E-05 25371 0.592E-04 0.591E-04
RMM: 10 -0.486589958219E-02 0.24290E-05 -0.46482E-05 27770 0.351E-04 0.267E-04
first order change of Fermi-energy 0.108440901954709
force on displaced ion 65 direction 1 : -22.956 -1.740 -0.732
Born effective charge ion 65 direction 1 : 2.761 0.007 -0.580
Linear response progress:
Degree of freedom: 194/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124902780081E-01 -0.12490E-01 -0.27064E-02 36095 0.171E-01
RMM: 2 -0.124490801553E-02 0.11245E-01 -0.40077E-03 21534 0.550E-02 0.146E-01
RMM: 3 -0.365379035151E-02 -0.24089E-02 -0.39153E-04 22833 0.153E-02 0.895E-02
RMM: 4 -0.566078413980E-02 -0.20070E-02 -0.58926E-04 23100 0.170E-02 0.206E-02
RMM: 5 -0.603266059820E-02 -0.37188E-03 -0.18097E-04 23088 0.485E-03 0.900E-03
RMM: 6 -0.606802353064E-02 -0.35363E-04 -0.19582E-04 23469 0.207E-03 0.489E-03
RMM: 7 -0.603927601355E-02 0.28748E-04 -0.28585E-04 23545 0.143E-03 0.221E-03
RMM: 8 -0.602750168764E-02 0.11774E-04 -0.32393E-04 25088 0.668E-04 0.117E-03
RMM: 9 -0.600977911310E-02 0.17723E-04 -0.38994E-04 25325 0.569E-04 0.588E-04
RMM: 10 -0.601220602064E-02 -0.24269E-05 -0.41027E-04 27329 0.365E-04 0.188E-04
RMM: 11 -0.601431191682E-02 -0.21059E-05 -0.42261E-04 30969 0.266E-04 0.114E-04
RMM: 12 -0.601538502869E-02 -0.10731E-05 -0.43256E-04 31760 0.252E-04 0.450E-05
RMM: 13 -0.601551327006E-02 -0.12824E-06 -0.42986E-04 32438 0.246E-04 0.219E-05
first order change of Fermi-energy 8.711148719512396E-002
force on displaced ion 65 direction 2 : -1.740 -24.708 0.519
Born effective charge ion 65 direction 2 : 0.299 2.863 0.008
Linear response progress:
Degree of freedom: 195/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.231711343772E-01 -0.23171E-01 -0.65932E-02 36947 0.207E-01
RMM: 2 -0.375118493215E-02 0.19420E-01 -0.60908E-03 21364 0.651E-02 0.178E-01
RMM: 3 -0.541444256820E-02 -0.16633E-02 -0.52314E-04 22990 0.163E-02 0.111E-01
RMM: 4 -0.658357634472E-02 -0.11691E-02 -0.58843E-04 23135 0.198E-02 0.209E-02
RMM: 5 -0.680774176768E-02 -0.22417E-03 0.42999E-06 23138 0.453E-03 0.128E-02
RMM: 6 -0.694317280307E-02 -0.13543E-03 0.87138E-06 23118 0.328E-03 0.528E-03
RMM: 7 -0.688692056858E-02 0.56252E-04 0.89432E-06 24055 0.144E-03 0.280E-03
RMM: 8 -0.685132716450E-02 0.35593E-04 -0.23417E-06 24660 0.920E-04 0.137E-03
RMM: 9 -0.682141655965E-02 0.29911E-04 -0.15812E-05 25692 0.639E-04 0.604E-04
RMM: 10 -0.682488400001E-02 -0.34674E-05 -0.26771E-05 28114 0.370E-04 0.285E-04
first order change of Fermi-energy 0.101391755925156
force on displaced ion 65 direction 3 : -0.732 0.517 -25.316
Born effective charge ion 65 direction 3 : -0.291 -0.459 3.535
Linear response progress:
Degree of freedom: 196/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.302175432148E-01 -0.30218E-01 -0.83417E-02 36980 0.233E-01
RMM: 2 -0.537562052254E-02 0.24842E-01 -0.85101E-03 21596 0.740E-02 0.207E-01
RMM: 3 -0.684584244556E-02 -0.14702E-02 -0.68297E-04 22906 0.191E-02 0.124E-01
RMM: 4 -0.775197288321E-02 -0.90613E-03 -0.73465E-04 23144 0.222E-02 0.213E-02
RMM: 5 -0.812666524626E-02 -0.37469E-03 -0.65019E-05 23172 0.587E-03 0.124E-02
RMM: 6 -0.823869296753E-02 -0.11203E-03 -0.23389E-05 23377 0.313E-03 0.588E-03
RMM: 7 -0.819284103559E-02 0.45852E-04 -0.49145E-05 23834 0.160E-03 0.303E-03
RMM: 8 -0.813976140900E-02 0.53080E-04 -0.51386E-05 24480 0.108E-03 0.140E-03
RMM: 9 -0.811436809531E-02 0.25393E-04 -0.62720E-05 25765 0.681E-04 0.700E-04
RMM: 10 -0.811726003977E-02 -0.28919E-05 -0.52636E-05 27691 0.425E-04 0.285E-04
first order change of Fermi-energy 6.952821735500270E-002
force on displaced ion 66 direction 1 : -31.688 0.740 -0.650
Born effective charge ion 66 direction 1 : 3.477 -0.487 0.165
Linear response progress:
Degree of freedom: 197/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159943814643E-01 -0.15994E-01 -0.30905E-02 37146 0.195E-01
RMM: 2 -0.235254577321E-02 0.13642E-01 -0.43877E-03 22159 0.625E-02 0.165E-01
RMM: 3 -0.527795402720E-02 -0.29254E-02 -0.14279E-04 22881 0.169E-02 0.101E-01
RMM: 4 -0.794229921282E-02 -0.26643E-02 -0.41609E-05 23016 0.202E-02 0.207E-02
RMM: 5 -0.843233890094E-02 -0.49004E-03 0.85484E-04 23030 0.564E-03 0.923E-03
RMM: 6 -0.852175511018E-02 -0.89416E-04 0.95018E-04 23380 0.237E-03 0.478E-03
RMM: 7 -0.851549745363E-02 0.62577E-05 0.94544E-04 23596 0.130E-03 0.237E-03
RMM: 8 -0.851370591939E-02 0.17915E-05 0.87819E-04 24753 0.777E-04 0.126E-03
RMM: 9 -0.850274299799E-02 0.10963E-04 0.89151E-04 25352 0.630E-04 0.652E-04
RMM: 10 -0.850481784297E-02 -0.20748E-05 0.91773E-04 27287 0.373E-04 0.243E-04
RMM: 11 -0.850529729625E-02 -0.47945E-06 0.94105E-04 30107 0.277E-04 0.123E-04
RMM: 12 -0.850622285329E-02 -0.92556E-06 0.94649E-04 31989 0.246E-04 0.542E-05
RMM: 13 -0.850744140459E-02 -0.12186E-05 0.94144E-04 32596 0.239E-04 0.224E-05
RMM: 14 -0.850655841105E-02 0.88299E-06 0.95149E-04 32797 0.236E-04 0.129E-05
first order change of Fermi-energy 5.070932704236419E-002
force on displaced ion 66 direction 2 : 0.741 -28.490 2.856
Born effective charge ion 66 direction 2 : 0.321 2.930 -0.292
Linear response progress:
Degree of freedom: 198/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.255362621143E-01 -0.25536E-01 -0.66464E-02 37206 0.224E-01
RMM: 2 -0.410584192528E-02 0.21430E-01 -0.69528E-03 21930 0.711E-02 0.195E-01
RMM: 3 -0.612784844751E-02 -0.20220E-02 -0.61564E-04 22927 0.184E-02 0.118E-01
RMM: 4 -0.768762259992E-02 -0.15598E-02 -0.82456E-04 23112 0.217E-02 0.207E-02
RMM: 5 -0.803136688023E-02 -0.34374E-03 -0.10386E-04 23092 0.548E-03 0.119E-02
RMM: 6 -0.816249120575E-02 -0.13112E-03 -0.71818E-05 23340 0.322E-03 0.526E-03
RMM: 7 -0.811991199977E-02 0.42579E-04 -0.59118E-05 24110 0.137E-03 0.290E-03
RMM: 8 -0.806250602214E-02 0.57406E-04 -0.50628E-05 24400 0.109E-03 0.133E-03
RMM: 9 -0.804065093011E-02 0.21855E-04 -0.44067E-05 25663 0.626E-04 0.690E-04
RMM: 10 -0.804241971062E-02 -0.17688E-05 -0.66991E-05 27659 0.397E-04 0.312E-04
first order change of Fermi-energy -0.212597120716662
force on displaced ion 66 direction 3 : -0.650 2.854 -31.307
Born effective charge ion 66 direction 3 : -0.079 -0.578 3.684
Linear response progress:
Degree of freedom: 199/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.218853239038E-01 -0.21885E-01 -0.60747E-02 36828 0.204E-01
RMM: 2 -0.350164556138E-02 0.18384E-01 -0.55936E-03 21093 0.656E-02 0.184E-01
RMM: 3 -0.525026424245E-02 -0.17486E-02 -0.52710E-04 22889 0.173E-02 0.112E-01
RMM: 4 -0.639316150491E-02 -0.11429E-02 -0.70312E-04 23094 0.200E-02 0.208E-02
RMM: 5 -0.668592143075E-02 -0.29276E-03 -0.67548E-05 23069 0.590E-03 0.104E-02
RMM: 6 -0.668486927125E-02 0.10522E-05 -0.16302E-05 23534 0.228E-03 0.562E-03
first order change of Fermi-energy 0.377736075204577
force on displaced ion 67 direction 1 : -26.839 0.169 -4.758
Born effective charge ion 67 direction 1 : 3.183 -0.228 -0.042
Linear response progress:
Degree of freedom: 200/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205214382539E-01 -0.20521E-01 -0.69973E-02 36891 0.201E-01
RMM: 2 -0.198025243569E-02 0.18541E-01 -0.55011E-03 21369 0.654E-02 0.181E-01
RMM: 3 -0.417152756315E-02 -0.21913E-02 -0.50679E-04 22889 0.173E-02 0.112E-01
RMM: 4 -0.592369659251E-02 -0.17522E-02 -0.89380E-04 23045 0.198E-02 0.202E-02
RMM: 5 -0.620985782464E-02 -0.28616E-03 -0.39343E-04 22999 0.565E-03 0.100E-02
RMM: 6 -0.624618938761E-02 -0.36332E-04 -0.41281E-04 23444 0.229E-03 0.523E-03
RMM: 7 -0.621741160549E-02 0.28778E-04 -0.50737E-04 23596 0.137E-03 0.247E-03
RMM: 8 -0.617292290745E-02 0.44489E-04 -0.59853E-04 24372 0.905E-04 0.106E-03
RMM: 9 -0.616781846998E-02 0.51044E-05 -0.66892E-04 25836 0.513E-04 0.572E-04
RMM: 10 -0.617028874724E-02 -0.24703E-05 -0.72524E-04 27804 0.340E-04 0.210E-04
RMM: 11 -0.617462536912E-02 -0.43366E-05 -0.76045E-04 30711 0.263E-04 0.107E-04
RMM: 12 -0.617537307740E-02 -0.74771E-06 -0.75453E-04 31679 0.245E-04 0.429E-05
RMM: 13 -0.617231273236E-02 0.30603E-05 -0.72558E-04 32625 0.236E-04 0.214E-05
RMM: 14 -0.617290832783E-02 -0.59560E-06 -0.73042E-04 32600 0.234E-04 0.103E-05
first order change of Fermi-energy 0.146975944876360
force on displaced ion 67 direction 2 : 0.152 -27.576 3.876
Born effective charge ion 67 direction 2 : 0.239 3.205 -0.445
Linear response progress:
Degree of freedom: 201/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.149041995514E-01 -0.14904E-01 -0.48063E-02 37015 0.190E-01
RMM: 2 -0.216864219914E-03 0.14687E-01 -0.48383E-03 21633 0.604E-02 0.156E-01
RMM: 3 -0.292185664876E-02 -0.27050E-02 -0.45335E-04 22891 0.155E-02 0.964E-02
RMM: 4 -0.550228664381E-02 -0.25804E-02 -0.58091E-04 23060 0.186E-02 0.175E-02
RMM: 5 -0.573953646304E-02 -0.23725E-03 -0.29771E-05 23044 0.436E-03 0.101E-02
RMM: 6 -0.584903058111E-02 -0.10949E-03 -0.47687E-07 23228 0.274E-03 0.412E-03
RMM: 7 -0.582027175140E-02 0.28759E-04 0.68460E-06 24212 0.104E-03 0.234E-03
RMM: 8 -0.576749552533E-02 0.52776E-04 0.11694E-05 24311 0.883E-04 0.950E-04
RMM: 9 -0.575935131071E-02 0.81442E-05 0.13450E-05 26513 0.455E-04 0.493E-04
first order change of Fermi-energy -0.224851669157372
force on displaced ion 67 direction 3 : -4.722 3.875 -24.579
Born effective charge ion 67 direction 3 : 0.362 -0.266 2.756
Linear response progress:
Degree of freedom: 202/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111629687172E-01 -0.11163E-01 -0.12682E-02 36197 0.162E-01
RMM: 2 -0.587814934392E-03 0.10575E-01 -0.42454E-03 21527 0.535E-02 0.138E-01
RMM: 3 -0.298000298944E-02 -0.23922E-02 -0.38024E-04 22895 0.139E-02 0.858E-02
RMM: 4 -0.500195502513E-02 -0.20220E-02 -0.50243E-04 23062 0.162E-02 0.206E-02
RMM: 5 -0.529316986662E-02 -0.29121E-03 -0.30573E-05 22998 0.404E-03 0.109E-02
RMM: 6 -0.540032899969E-02 -0.10716E-03 -0.62624E-06 23093 0.246E-03 0.482E-03
RMM: 7 -0.536277253645E-02 0.37556E-04 0.31826E-06 23562 0.122E-03 0.235E-03
RMM: 8 -0.533600271946E-02 0.26770E-04 0.60103E-06 24213 0.669E-04 0.123E-03
RMM: 9 -0.531080569998E-02 0.25197E-04 0.69833E-06 24756 0.499E-04 0.554E-04
RMM: 10 -0.531059844745E-02 0.20725E-06 0.70139E-06 27259 0.257E-04 0.231E-04
first order change of Fermi-energy 0.107098148504009
force on displaced ion 68 direction 1 : -21.375 -4.272 -2.606
Born effective charge ion 68 direction 1 : 2.965 -0.214 -0.148
Linear response progress:
Degree of freedom: 203/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.200247723113E-01 -0.20025E-01 -0.41917E-02 36908 0.191E-01
RMM: 2 -0.363711111072E-02 0.16388E-01 -0.53923E-03 21038 0.642E-02 0.195E-01
RMM: 3 -0.547958865208E-02 -0.18425E-02 -0.45448E-04 22844 0.176E-02 0.117E-01
RMM: 4 -0.657266629451E-02 -0.10931E-02 -0.61855E-04 23121 0.192E-02 0.255E-02
RMM: 5 -0.699265710734E-02 -0.41999E-03 -0.11463E-05 23046 0.607E-03 0.106E-02
RMM: 6 -0.695636280511E-02 0.36294E-04 0.78826E-05 23481 0.234E-03 0.563E-03
RMM: 7 -0.693846462253E-02 0.17898E-04 0.95516E-05 23622 0.147E-03 0.249E-03
RMM: 8 -0.691599904175E-02 0.22466E-04 0.11134E-04 24685 0.755E-04 0.129E-03
RMM: 9 -0.688590303868E-02 0.30096E-04 0.12469E-04 25288 0.585E-04 0.617E-04
RMM: 10 -0.688466396520E-02 0.12391E-05 0.13147E-04 27195 0.342E-04 0.335E-04
RMM: 11 -0.688466933304E-02 -0.53678E-08 0.14005E-04 29134 0.278E-04 0.122E-04
RMM: 12 -0.688549029714E-02 -0.82096E-06 0.15175E-04 31697 0.230E-04 0.526E-05
RMM: 13 -0.688468730536E-02 0.80299E-06 0.16052E-04 32528 0.220E-04 0.219E-05
RMM: 14 -0.688398786210E-02 0.69944E-06 0.16781E-04 32526 0.217E-04 0.103E-05
first order change of Fermi-energy 0.110741108588425
force on displaced ion 68 direction 2 : -4.270 -32.799 6.225
Born effective charge ion 68 direction 2 : -0.766 3.009 -0.342
Linear response progress:
Degree of freedom: 204/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.187906701642E-01 -0.18791E-01 -0.42335E-02 36970 0.187E-01
RMM: 2 -0.234091244799E-02 0.16450E-01 -0.57254E-03 21357 0.632E-02 0.187E-01
RMM: 3 -0.447420139259E-02 -0.21333E-02 -0.40118E-04 22814 0.163E-02 0.112E-01
RMM: 4 -0.601046810439E-02 -0.15363E-02 -0.52920E-04 23116 0.183E-02 0.207E-02
RMM: 5 -0.628134957738E-02 -0.27088E-03 0.25664E-05 23099 0.434E-03 0.119E-02
RMM: 6 -0.640264535773E-02 -0.12130E-03 0.63199E-05 23261 0.262E-03 0.516E-03
RMM: 7 -0.637350121869E-02 0.29144E-04 0.78114E-05 23843 0.125E-03 0.246E-03
RMM: 8 -0.634359322141E-02 0.29908E-04 0.85478E-05 24428 0.771E-04 0.123E-03
RMM: 9 -0.631599012086E-02 0.27603E-04 0.86970E-05 25371 0.537E-04 0.548E-04
RMM: 10 -0.631756566982E-02 -0.15755E-05 0.88272E-05 27486 0.311E-04 0.250E-04
first order change of Fermi-energy -0.160545736527073
force on displaced ion 68 direction 3 : -2.602 6.224 -28.005
Born effective charge ion 68 direction 3 : -0.321 -0.104 3.011
Linear response progress:
Degree of freedom: 205/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.214661773465E-01 -0.21466E-01 -0.63129E-02 36565 0.206E-01
RMM: 2 -0.270534017190E-02 0.18761E-01 -0.60692E-03 21600 0.672E-02 0.182E-01
RMM: 3 -0.475664298738E-02 -0.20513E-02 -0.54106E-04 22817 0.174E-02 0.111E-01
RMM: 4 -0.630306394939E-02 -0.15464E-02 -0.66799E-04 22991 0.196E-02 0.199E-02
RMM: 5 -0.661326946133E-02 -0.31021E-03 -0.77141E-05 23098 0.535E-03 0.996E-03
RMM: 6 -0.665290722874E-02 -0.39638E-04 -0.25693E-05 23481 0.234E-03 0.507E-03
RMM: 7 -0.661717544181E-02 0.35732E-04 -0.22450E-05 23951 0.125E-03 0.253E-03
RMM: 8 -0.656320811466E-02 0.53967E-04 -0.16958E-05 24577 0.902E-04 0.108E-03
RMM: 9 -0.654831882562E-02 0.14889E-04 -0.14965E-05 26157 0.516E-04 0.558E-04
RMM: 10 -0.654744797317E-02 0.87085E-06 -0.92327E-06 27973 0.350E-04 0.168E-04
first order change of Fermi-energy 0.159622444909002
force on displaced ion 69 direction 1 : -28.712 1.170 5.023
Born effective charge ion 69 direction 1 : 3.142 -0.343 -0.411
Linear response progress:
Degree of freedom: 206/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.227624419437E-01 -0.22762E-01 -0.65190E-02 36912 0.208E-01
RMM: 2 -0.380604657085E-02 0.18956E-01 -0.57330E-03 21623 0.678E-02 0.190E-01
RMM: 3 -0.567006534634E-02 -0.18640E-02 -0.12360E-04 22870 0.181E-02 0.115E-01
RMM: 4 -0.673820392924E-02 -0.10681E-02 0.11828E-03 23030 0.199E-02 0.214E-02
RMM: 5 -0.698981378782E-02 -0.25161E-03 0.24012E-03 23073 0.572E-03 0.954E-03
RMM: 6 -0.695724638090E-02 0.32567E-04 0.26557E-03 23494 0.236E-03 0.523E-03
RMM: 7 -0.691935585830E-02 0.37891E-04 0.28434E-03 23717 0.138E-03 0.235E-03
RMM: 8 -0.685468473973E-02 0.64671E-04 0.29073E-03 24469 0.963E-04 0.107E-03
RMM: 9 -0.684450188006E-02 0.10183E-04 0.28812E-03 25938 0.569E-04 0.577E-04
RMM: 10 -0.684651640100E-02 -0.20145E-05 0.28237E-03 28048 0.390E-04 0.203E-04
RMM: 11 -0.685323955878E-02 -0.67232E-05 0.27801E-03 31247 0.307E-04 0.101E-04
RMM: 12 -0.685922683027E-02 -0.59873E-05 0.27308E-03 32474 0.288E-04 0.399E-05
RMM: 13 -0.685855360671E-02 0.67322E-06 0.27255E-03 33117 0.281E-04 0.197E-05
first order change of Fermi-energy 0.194766893377363
force on displaced ion 69 direction 2 : 1.171 -29.987 3.659
Born effective charge ion 69 direction 2 : -0.119 3.216 0.061
Linear response progress:
Degree of freedom: 207/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.190117145743E-01 -0.19012E-01 -0.53128E-02 36980 0.206E-01
RMM: 2 -0.185933833522E-02 0.17152E-01 -0.58933E-03 21749 0.666E-02 0.175E-01
RMM: 3 -0.423540016666E-02 -0.23761E-02 -0.49474E-04 22824 0.170E-02 0.106E-01
RMM: 4 -0.626932185287E-02 -0.20339E-02 -0.59228E-04 23004 0.192E-02 0.182E-02
RMM: 5 -0.656025269335E-02 -0.29093E-03 -0.39164E-05 23036 0.490E-03 0.949E-03
RMM: 6 -0.662200918810E-02 -0.61756E-04 0.99892E-06 23305 0.248E-03 0.443E-03
RMM: 7 -0.659102371361E-02 0.30985E-04 0.29148E-05 23942 0.106E-03 0.243E-03
RMM: 8 -0.652957887388E-02 0.61445E-04 0.43697E-05 24156 0.905E-04 0.977E-04
RMM: 9 -0.652119218185E-02 0.83867E-05 0.53513E-05 25881 0.457E-04 0.506E-04
first order change of Fermi-energy -0.127400163294744
force on displaced ion 69 direction 3 : 5.021 3.656 -27.957
Born effective charge ion 69 direction 3 : -0.145 -0.456 3.048
Linear response progress:
Degree of freedom: 208/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.736492985760E-01 -0.73649E-01 0.54665E-02 26399 0.251E-01
RMM: 2 -0.658470259498E-01 0.78023E-02 -0.73444E-03 21057 0.577E-02 0.201E-01
RMM: 3 -0.564498456571E-01 0.93972E-02 -0.16559E-03 21852 0.241E-02 0.100E-01
RMM: 4 -0.475506539563E-01 0.88992E-02 -0.11534E-03 22201 0.189E-02 0.193E-02
RMM: 5 -0.482818749339E-01 -0.73122E-03 -0.18957E-05 22565 0.416E-03 0.649E-03
RMM: 6 -0.482858394977E-01 -0.39646E-05 0.62784E-06 23265 0.968E-04 0.244E-03
first order change of Fermi-energy -1.233861470108510E-002
force on displaced ion 70 direction 1 : -33.249 2.995 2.088
Born effective charge ion 70 direction 1 : -0.649 -0.103 0.076
Linear response progress:
Degree of freedom: 209/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.741769895302E-01 -0.74177E-01 0.79621E-02 28896 0.242E-01
RMM: 2 -0.688706490158E-01 0.53063E-02 -0.62651E-03 21279 0.558E-02 0.200E-01
RMM: 3 -0.584044225630E-01 0.10466E-01 -0.17059E-03 22337 0.256E-02 0.102E-01
RMM: 4 -0.489314046333E-01 0.94730E-02 -0.12492E-03 22452 0.204E-02 0.212E-02
RMM: 5 -0.499191069440E-01 -0.98770E-03 -0.35911E-05 22572 0.492E-03 0.664E-03
RMM: 6 -0.498111457853E-01 0.10796E-03 0.15185E-06 23466 0.104E-03 0.262E-03
RMM: 7 -0.498988868251E-01 -0.87741E-04 0.42652E-06 23734 0.558E-04 0.966E-04
RMM: 8 -0.499373644749E-01 -0.38478E-04 0.51628E-06 24446 0.328E-04 0.550E-04
RMM: 9 -0.499191711834E-01 0.18193E-04 0.55547E-06 25516 0.222E-04 0.281E-04
RMM: 10 -0.499231169521E-01 -0.39458E-05 0.57541E-06 26327 0.186E-04 0.134E-04
first order change of Fermi-energy 8.522810878242026E-003
force on displaced ion 70 direction 2 : 2.973 -29.880 -9.946
Born effective charge ion 70 direction 2 : -0.002 -1.190 0.300
Linear response progress:
Degree of freedom: 210/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.708444292423E-01 -0.70844E-01 0.11102E-01 26866 0.252E-01
RMM: 2 -0.670504231034E-01 0.37940E-02 -0.50864E-03 21156 0.524E-02 0.206E-01
RMM: 3 -0.571807512577E-01 0.98697E-02 -0.16566E-03 21972 0.246E-02 0.103E-01
RMM: 4 -0.480295313776E-01 0.91512E-02 -0.12350E-03 22265 0.198E-02 0.193E-02
RMM: 5 -0.488921562484E-01 -0.86262E-03 -0.25435E-05 22505 0.412E-03 0.736E-03
RMM: 6 -0.489550865426E-01 -0.62930E-04 0.11154E-06 23340 0.993E-04 0.212E-03
RMM: 7 -0.490435357460E-01 -0.88449E-04 0.37766E-06 23958 0.445E-04 0.877E-04
RMM: 8 -0.490611973268E-01 -0.17662E-04 0.29363E-06 24625 0.269E-04 0.452E-04
RMM: 9 -0.490383437409E-01 0.22854E-04 0.51548E-06 25393 0.198E-04 0.246E-04
RMM: 10 -0.490509453064E-01 -0.12602E-04 0.47270E-06 26258 0.167E-04 0.114E-04
RMM: 11 -0.490451295148E-01 0.58158E-05 0.59876E-06 27976 0.129E-04 0.557E-05
first order change of Fermi-energy -4.716711476471236E-003
force on displaced ion 70 direction 3 : 2.067 -9.946 -34.616
Born effective charge ion 70 direction 3 : 0.016 0.439 -0.891
Linear response progress:
Degree of freedom: 211/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.713014770248E-01 -0.71301E-01 0.15371E-01 26490 0.265E-01
RMM: 2 -0.685066325358E-01 0.27948E-02 -0.52177E-03 21439 0.541E-02 0.225E-01
RMM: 3 -0.573034194595E-01 0.11203E-01 -0.19215E-03 21681 0.271E-02 0.110E-01
RMM: 4 -0.469714107422E-01 0.10332E-01 -0.16319E-03 22345 0.226E-02 0.189E-02
RMM: 5 -0.483664917335E-01 -0.13951E-02 -0.39816E-05 22446 0.482E-03 0.770E-03
RMM: 6 -0.481282984325E-01 0.23819E-03 -0.33997E-06 23077 0.110E-03 0.151E-03
RMM: 7 -0.482365109686E-01 -0.10821E-03 -0.15824E-06 23844 0.420E-04 0.752E-04
RMM: 8 -0.482291465228E-01 0.73644E-05 -0.13337E-06 24315 0.231E-04 0.316E-04
first order change of Fermi-energy -9.429752598932861E-003
force on displaced ion 71 direction 1 : -42.189 -0.642 3.801
Born effective charge ion 71 direction 1 : -0.679 0.162 -0.129
Linear response progress:
Degree of freedom: 212/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.780885612855E-01 -0.78089E-01 0.47691E-02 27898 0.255E-01
RMM: 2 -0.697775688741E-01 0.83110E-02 -0.77109E-03 21388 0.608E-02 0.204E-01
RMM: 3 -0.594013214863E-01 0.10376E-01 -0.18141E-03 22362 0.265E-02 0.103E-01
RMM: 4 -0.501047589183E-01 0.92966E-02 -0.12098E-03 22624 0.201E-02 0.238E-02
RMM: 5 -0.505991636127E-01 -0.49440E-03 -0.45008E-05 22742 0.466E-03 0.729E-03
RMM: 6 -0.505419202125E-01 0.57243E-04 -0.57787E-06 23343 0.111E-03 0.314E-03
RMM: 7 -0.507717646538E-01 -0.22984E-03 -0.56971E-06 23293 0.707E-04 0.127E-03
RMM: 8 -0.507463166940E-01 0.25448E-04 -0.50662E-06 24002 0.369E-04 0.761E-04
RMM: 9 -0.507666191035E-01 -0.20302E-04 -0.51666E-06 24796 0.260E-04 0.351E-04
RMM: 10 -0.507754404915E-01 -0.88214E-05 -0.54189E-06 25400 0.218E-04 0.140E-04
first order change of Fermi-energy -1.149670088441690E-002
force on displaced ion 71 direction 2 : -0.644 -32.399 -2.249
Born effective charge ion 71 direction 2 : 0.033 -0.932 0.381
Linear response progress:
Degree of freedom: 213/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.754046660271E-01 -0.75405E-01 0.59150E-02 27829 0.246E-01
RMM: 2 -0.698586428467E-01 0.55460E-02 -0.61580E-03 21534 0.568E-02 0.202E-01
RMM: 3 -0.591030969886E-01 0.10756E-01 -0.17110E-03 22029 0.264E-02 0.104E-01
RMM: 4 -0.492899393706E-01 0.98132E-02 -0.13927E-03 22699 0.218E-02 0.231E-02
RMM: 5 -0.506465210722E-01 -0.13566E-02 0.19983E-06 22607 0.576E-03 0.665E-03
RMM: 6 -0.502613268972E-01 0.38519E-03 0.68551E-05 23372 0.144E-03 0.293E-03
RMM: 7 -0.504397006113E-01 -0.17837E-03 0.83695E-05 23523 0.709E-04 0.123E-03
RMM: 8 -0.504935567903E-01 -0.53856E-04 0.92571E-05 24227 0.391E-04 0.706E-04
RMM: 9 -0.504838936602E-01 0.96631E-05 0.97811E-05 25315 0.230E-04 0.362E-04
first order change of Fermi-energy -3.761336333285570E-003
force on displaced ion 71 direction 3 : 3.802 -2.249 -27.200
Born effective charge ion 71 direction 3 : -0.007 0.458 -1.185
Linear response progress:
Degree of freedom: 214/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.766652649031E-01 -0.76665E-01 0.28929E-02 27599 0.255E-01
RMM: 2 -0.672260653785E-01 0.94392E-02 -0.70405E-03 21075 0.594E-02 0.204E-01
RMM: 3 -0.573078577821E-01 0.99182E-02 -0.16790E-03 22343 0.254E-02 0.101E-01
RMM: 4 -0.481900875454E-01 0.91178E-02 -0.11644E-03 22566 0.197E-02 0.214E-02
RMM: 5 -0.489186413696E-01 -0.72855E-03 -0.37015E-05 22757 0.461E-03 0.622E-03
RMM: 6 -0.488216756943E-01 0.96966E-04 0.28000E-06 23321 0.125E-03 0.304E-03
RMM: 7 -0.490793508486E-01 -0.25768E-03 0.56830E-06 23316 0.665E-04 0.803E-04
RMM: 8 -0.490291218134E-01 0.50229E-04 0.77116E-06 24735 0.233E-04 0.419E-04
RMM: 9 -0.490529544477E-01 -0.23833E-04 0.87725E-06 25103 0.189E-04 0.212E-04
RMM: 10 -0.490512856952E-01 0.16688E-05 0.74777E-06 26766 0.148E-04 0.136E-04
first order change of Fermi-energy 9.928329555330961E-003
force on displaced ion 72 direction 1 : -32.341 -2.011 -1.162
Born effective charge ion 72 direction 1 : -0.707 0.107 0.034
Linear response progress:
Degree of freedom: 215/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.760208685700E-01 -0.76021E-01 0.10363E-01 29189 0.260E-01
RMM: 2 -0.708741887454E-01 0.51467E-02 -0.59011E-03 21344 0.575E-02 0.216E-01
RMM: 3 -0.594530535655E-01 0.11421E-01 -0.20581E-03 22423 0.280E-02 0.108E-01
RMM: 4 -0.493228171967E-01 0.10130E-01 -0.14464E-03 22513 0.219E-02 0.220E-02
RMM: 5 -0.503508476257E-01 -0.10280E-02 -0.35407E-05 22671 0.521E-03 0.674E-03
RMM: 6 -0.501767515418E-01 0.17410E-03 0.71759E-06 23568 0.110E-03 0.257E-03
RMM: 7 -0.502703399135E-01 -0.93588E-04 0.99548E-06 23848 0.580E-04 0.950E-04
RMM: 8 -0.502827759761E-01 -0.12436E-04 0.11825E-05 24823 0.308E-04 0.532E-04
RMM: 9 -0.502743404317E-01 0.84355E-05 0.11731E-05 25620 0.232E-04 0.257E-04
first order change of Fermi-energy 3.921574353623614E-002
force on displaced ion 72 direction 2 : -2.010 -36.233 8.691
Born effective charge ion 72 direction 2 : 0.047 -1.100 -0.166
Linear response progress:
Degree of freedom: 216/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.740606493495E-01 -0.74061E-01 0.90929E-02 28527 0.254E-01
RMM: 2 -0.691931748538E-01 0.48675E-02 -0.56055E-03 21361 0.559E-02 0.209E-01
RMM: 3 -0.585651122388E-01 0.10628E-01 -0.18097E-03 22486 0.266E-02 0.105E-01
RMM: 4 -0.487792982567E-01 0.97858E-02 -0.13756E-03 22600 0.217E-02 0.208E-02
RMM: 5 -0.500415594420E-01 -0.12623E-02 0.40215E-05 22736 0.527E-03 0.656E-03
RMM: 6 -0.498047060869E-01 0.23685E-03 0.10205E-04 23499 0.115E-03 0.244E-03
RMM: 7 -0.499404720955E-01 -0.13577E-03 0.11725E-04 23771 0.596E-04 0.879E-04
RMM: 8 -0.499464263524E-01 -0.59543E-05 0.12565E-04 24648 0.271E-04 0.476E-04
RMM: 9 -0.499425121989E-01 0.39142E-05 0.13034E-04 25726 0.190E-04 0.233E-04
RMM: 10 -0.499463716602E-01 -0.38595E-05 0.13360E-04 26136 0.168E-04 0.117E-04
RMM: 11 -0.499421260496E-01 0.42456E-05 0.13371E-04 27865 0.130E-04 0.561E-05
RMM: 12 -0.499445573846E-01 -0.24313E-05 0.13484E-04 28362 0.123E-04 0.265E-05
RMM: 13 -0.499442914226E-01 0.26596E-06 0.13444E-04 28426 0.120E-04 0.129E-05
first order change of Fermi-energy 2.711218049920583E-002
force on displaced ion 72 direction 3 : -1.163 8.691 -32.773
Born effective charge ion 72 direction 3 : -0.071 -0.454 -1.054
Linear response progress:
Degree of freedom: 217/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.737208825075E-01 -0.73721E-01 0.81442E-02 28319 0.255E-01
RMM: 2 -0.686724838704E-01 0.50484E-02 -0.53826E-03 21484 0.567E-02 0.205E-01
RMM: 3 -0.579105427249E-01 0.10762E-01 -0.17728E-03 22477 0.267E-02 0.103E-01
RMM: 4 -0.484245174310E-01 0.94860E-02 -0.12231E-03 22683 0.211E-02 0.219E-02
RMM: 5 -0.494147445906E-01 -0.99023E-03 -0.41960E-05 22748 0.499E-03 0.618E-03
RMM: 6 -0.493176491741E-01 0.97095E-04 -0.48953E-06 23623 0.102E-03 0.274E-03
RMM: 7 -0.494520696992E-01 -0.13442E-03 -0.39702E-06 23885 0.593E-04 0.857E-04
RMM: 8 -0.494527267463E-01 -0.65705E-06 -0.39150E-06 25025 0.290E-04 0.509E-04
first order change of Fermi-energy -9.587287019885427E-003
force on displaced ion 73 direction 1 : -28.893 4.388 8.464
Born effective charge ion 73 direction 1 : -1.184 -0.302 -0.348
Linear response progress:
Degree of freedom: 218/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.756593640725E-01 -0.75659E-01 0.58863E-02 26885 0.261E-01
RMM: 2 -0.684480980527E-01 0.72113E-02 -0.71407E-03 21207 0.606E-02 0.205E-01
RMM: 3 -0.581348763789E-01 0.10313E-01 -0.16903E-03 22288 0.258E-02 0.102E-01
RMM: 4 -0.486946707162E-01 0.94402E-02 -0.12304E-03 22785 0.205E-02 0.220E-02
RMM: 5 -0.495006281008E-01 -0.80596E-03 -0.56779E-05 22826 0.454E-03 0.677E-03
RMM: 6 -0.494625726020E-01 0.38055E-04 -0.25690E-05 23491 0.967E-04 0.296E-03
RMM: 7 -0.496308639399E-01 -0.16829E-03 -0.29217E-05 23659 0.589E-04 0.983E-04
RMM: 8 -0.495982119052E-01 0.32652E-04 -0.31453E-05 24636 0.267E-04 0.486E-04
RMM: 9 -0.496183540392E-01 -0.20142E-04 -0.32912E-05 25318 0.183E-04 0.221E-04
RMM: 10 -0.496189922922E-01 -0.63825E-06 -0.35743E-05 25999 0.164E-04 0.110E-04
first order change of Fermi-energy 9.387297225127433E-003
force on displaced ion 73 direction 2 : 4.390 -32.965 0.210
Born effective charge ion 73 direction 2 : -0.336 -0.846 -0.183
Linear response progress:
Degree of freedom: 219/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.728226545790E-01 -0.72823E-01 0.12306E-01 26932 0.265E-01
RMM: 2 -0.691552701258E-01 0.36674E-02 -0.55111E-03 21571 0.563E-02 0.218E-01
RMM: 3 -0.581016110313E-01 0.11054E-01 -0.18927E-03 22240 0.271E-02 0.107E-01
RMM: 4 -0.481227850470E-01 0.99788E-02 -0.13769E-03 22488 0.217E-02 0.199E-02
RMM: 5 -0.493252972189E-01 -0.12025E-02 -0.42685E-05 22598 0.504E-03 0.588E-03
RMM: 6 -0.489945596873E-01 0.33074E-03 -0.39740E-06 23319 0.120E-03 0.228E-03
RMM: 7 -0.491448692777E-01 -0.15031E-03 -0.12936E-06 23648 0.530E-04 0.801E-04
RMM: 8 -0.491322042893E-01 0.12665E-04 -0.80444E-07 24867 0.221E-04 0.344E-04
RMM: 9 -0.491302498416E-01 0.19544E-05 -0.70010E-07 26827 0.141E-04 0.181E-04
first order change of Fermi-energy -1.327736433923699E-002
force on displaced ion 73 direction 3 : 8.469 0.208 -37.339
Born effective charge ion 73 direction 3 : -0.336 -0.133 -0.889
Linear response progress:
Degree of freedom: 220/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.750719159659E-01 -0.75072E-01 0.15298E-01 27233 0.244E-01
RMM: 2 -0.705813942569E-01 0.44905E-02 -0.62133E-03 20839 0.541E-02 0.234E-01
RMM: 3 -0.601623740163E-01 0.10419E-01 -0.17641E-03 21250 0.241E-02 0.118E-01
RMM: 4 -0.494266907649E-01 0.10736E-01 -0.16313E-03 22108 0.209E-02 0.178E-02
RMM: 5 -0.506593845120E-01 -0.12327E-02 -0.33319E-05 22425 0.411E-03 0.737E-03
RMM: 6 -0.506199043727E-01 0.39480E-04 -0.68706E-07 23129 0.896E-04 0.137E-03
RMM: 7 -0.506797980318E-01 -0.59894E-04 -0.78636E-07 24009 0.326E-04 0.705E-04
RMM: 8 -0.506661468653E-01 0.13651E-04 0.16218E-07 24290 0.256E-04 0.266E-04
RMM: 9 -0.506459588701E-01 0.20188E-04 0.10545E-07 26234 0.154E-04 0.161E-04
RMM: 10 -0.506549273691E-01 -0.89685E-05 0.60946E-08 26344 0.150E-04 0.853E-05
first order change of Fermi-energy -3.274959220100904E-003
force on displaced ion 74 direction 1 : -47.924 -0.846 0.937
Born effective charge ion 74 direction 1 : -0.396 0.069 -0.000
Linear response progress:
Degree of freedom: 221/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.777737694620E-01 -0.77774E-01 0.10431E-01 27892 0.244E-01
RMM: 2 -0.720320224878E-01 0.57417E-02 -0.67192E-03 21090 0.561E-02 0.223E-01
RMM: 3 -0.617619165616E-01 0.10270E-01 -0.17914E-03 21431 0.238E-02 0.114E-01
RMM: 4 -0.513626973123E-01 0.10399E-01 -0.15291E-03 22156 0.203E-02 0.209E-02
RMM: 5 -0.522640632652E-01 -0.90137E-03 -0.19340E-05 22616 0.411E-03 0.770E-03
RMM: 6 -0.523899953434E-01 -0.12593E-03 0.10165E-05 23403 0.106E-03 0.256E-03
RMM: 7 -0.524362408582E-01 -0.46246E-04 0.13470E-05 23954 0.538E-04 0.105E-03
RMM: 8 -0.524662086018E-01 -0.29968E-04 0.14987E-05 24995 0.282E-04 0.507E-04
RMM: 9 -0.524599495691E-01 0.62590E-05 0.16634E-05 25420 0.236E-04 0.268E-04
first order change of Fermi-energy -1.075529700543809E-002
force on displaced ion 74 direction 2 : -0.846 -41.334 -5.423
Born effective charge ion 74 direction 2 : 0.043 -0.738 0.197
Linear response progress:
Degree of freedom: 222/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.783465173920E-01 -0.78347E-01 0.10742E-01 28940 0.246E-01
RMM: 2 -0.716951081275E-01 0.66514E-02 -0.68120E-03 21066 0.578E-02 0.228E-01
RMM: 3 -0.612189548697E-01 0.10476E-01 -0.17851E-03 21709 0.244E-02 0.115E-01
RMM: 4 -0.506367869395E-01 0.10582E-01 -0.15160E-03 22277 0.206E-02 0.197E-02
RMM: 5 -0.519431825360E-01 -0.13064E-02 -0.49947E-05 22466 0.481E-03 0.576E-03
RMM: 6 -0.516389463629E-01 0.30424E-03 -0.10189E-05 23245 0.111E-03 0.213E-03
RMM: 7 -0.517367216336E-01 -0.97775E-04 -0.92226E-06 23772 0.481E-04 0.937E-04
RMM: 8 -0.517560269770E-01 -0.19305E-04 -0.84596E-06 25171 0.220E-04 0.454E-04
RMM: 9 -0.517498395296E-01 0.61874E-05 -0.94700E-06 25867 0.171E-04 0.180E-04
first order change of Fermi-energy -3.747415885979599E-003
force on displaced ion 74 direction 3 : 0.936 -5.422 -44.123
Born effective charge ion 74 direction 3 : -0.028 0.104 -0.536
Linear response progress:
Degree of freedom: 223/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.769231226564E-01 -0.76923E-01 0.32551E-02 27429 0.255E-01
RMM: 2 -0.676980541943E-01 0.92251E-02 -0.73711E-03 20889 0.592E-02 0.205E-01
RMM: 3 -0.577041121765E-01 0.99939E-02 -0.18161E-03 22186 0.256E-02 0.102E-01
RMM: 4 -0.487007531902E-01 0.90034E-02 -0.11543E-03 22334 0.192E-02 0.218E-02
RMM: 5 -0.491402551650E-01 -0.43950E-03 -0.34116E-05 22706 0.438E-03 0.663E-03
RMM: 6 -0.491562337210E-01 -0.15979E-04 0.63123E-07 23319 0.115E-03 0.272E-03
RMM: 7 -0.493984005092E-01 -0.24217E-03 0.30262E-06 23475 0.581E-04 0.817E-04
RMM: 8 -0.493653540513E-01 0.33046E-04 0.40620E-06 24689 0.240E-04 0.399E-04
RMM: 9 -0.493829296749E-01 -0.17576E-04 0.43042E-06 25865 0.159E-04 0.172E-04
RMM: 10 -0.493823882655E-01 0.54141E-06 0.42554E-06 26726 0.135E-04 0.824E-05
first order change of Fermi-energy 1.296014592154227E-002
force on displaced ion 75 direction 1 : -32.484 -0.223 2.103
Born effective charge ion 75 direction 1 : -0.753 -0.073 0.027
Linear response progress:
Degree of freedom: 224/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.751812524235E-01 -0.75181E-01 0.12578E-01 28771 0.258E-01
RMM: 2 -0.710986599251E-01 0.40826E-02 -0.63135E-03 21144 0.565E-02 0.222E-01
RMM: 3 -0.594345274505E-01 0.11664E-01 -0.21663E-03 22190 0.279E-02 0.110E-01
RMM: 4 -0.489941546693E-01 0.10440E-01 -0.15104E-03 22348 0.219E-02 0.217E-02
RMM: 5 -0.500550065767E-01 -0.10609E-02 -0.38427E-05 22559 0.502E-03 0.693E-03
RMM: 6 -0.498479353115E-01 0.20707E-03 0.44148E-06 23425 0.111E-03 0.237E-03
RMM: 7 -0.499642159734E-01 -0.11628E-03 0.58399E-06 23772 0.525E-04 0.944E-04
RMM: 8 -0.499590049659E-01 0.52110E-05 0.62313E-06 24570 0.298E-04 0.488E-04
first order change of Fermi-energy -1.178183906432873E-002
force on displaced ion 75 direction 2 : -0.223 -39.262 6.711
Born effective charge ion 75 direction 2 : -0.062 -0.960 -0.286
Linear response progress:
Degree of freedom: 225/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.754778145245E-01 -0.75478E-01 0.78097E-02 28621 0.246E-01
RMM: 2 -0.701186912608E-01 0.53591E-02 -0.52900E-03 21219 0.542E-02 0.210E-01
RMM: 3 -0.591331430917E-01 0.10986E-01 -0.18805E-03 22293 0.265E-02 0.106E-01
RMM: 4 -0.493133236256E-01 0.98198E-02 -0.13606E-03 22486 0.212E-02 0.224E-02
RMM: 5 -0.504130380316E-01 -0.10997E-02 -0.26080E-05 22714 0.511E-03 0.655E-03
RMM: 6 -0.502367296857E-01 0.17631E-03 0.16839E-05 23533 0.111E-03 0.271E-03
RMM: 7 -0.503495421328E-01 -0.11281E-03 0.20681E-05 23778 0.628E-04 0.975E-04
RMM: 8 -0.503723637519E-01 -0.22822E-04 0.20590E-05 24905 0.323E-04 0.570E-04
RMM: 9 -0.503658225740E-01 0.65412E-05 0.21787E-05 25576 0.251E-04 0.282E-04
first order change of Fermi-energy 3.496863169560882E-003
force on displaced ion 75 direction 3 : 2.102 6.716 -30.574
Born effective charge ion 75 direction 3 : 0.065 -0.517 -1.190
Linear response progress:
Degree of freedom: 226/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.721237626235E-01 -0.72124E-01 0.57187E-02 27706 0.241E-01
RMM: 2 -0.664495994236E-01 0.56742E-02 -0.54823E-03 21438 0.552E-02 0.187E-01
RMM: 3 -0.570038405674E-01 0.94458E-02 -0.14453E-03 22437 0.242E-02 0.963E-02
RMM: 4 -0.484318446061E-01 0.85720E-02 -0.10709E-03 22771 0.191E-02 0.215E-02
RMM: 5 -0.491799881348E-01 -0.74814E-03 -0.49481E-05 22704 0.450E-03 0.687E-03
RMM: 6 -0.491663748603E-01 0.13613E-04 -0.21859E-05 23553 0.105E-03 0.275E-03
RMM: 7 -0.493498039142E-01 -0.18343E-03 -0.21479E-05 23887 0.582E-04 0.100E-03
RMM: 8 -0.493479898350E-01 0.18141E-05 -0.22880E-05 24822 0.334E-04 0.519E-04
first order change of Fermi-energy 3.133692588830894E-002
force on displaced ion 76 direction 1 : -23.209 3.672 -4.273
Born effective charge ion 76 direction 1 : -1.274 0.017 0.508
Linear response progress:
Degree of freedom: 227/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.701149159273E-01 -0.70115E-01 0.13877E-01 26132 0.254E-01
RMM: 2 -0.668193683416E-01 0.32955E-02 -0.51397E-03 21215 0.516E-02 0.214E-01
RMM: 3 -0.565916317971E-01 0.10228E-01 -0.16505E-03 22046 0.248E-02 0.105E-01
RMM: 4 -0.470980946300E-01 0.94935E-02 -0.13601E-03 22269 0.205E-02 0.183E-02
RMM: 5 -0.482611395735E-01 -0.11630E-02 -0.30996E-05 22557 0.435E-03 0.750E-03
RMM: 6 -0.481754802245E-01 0.85659E-04 -0.16266E-06 23333 0.955E-04 0.182E-03
RMM: 7 -0.482438855761E-01 -0.68405E-04 -0.39165E-07 23956 0.394E-04 0.867E-04
RMM: 8 -0.482412818281E-01 0.26037E-05 0.13933E-07 24858 0.199E-04 0.399E-04
first order change of Fermi-energy -9.607351813412102E-003
force on displaced ion 76 direction 2 : 3.670 -39.932 2.657
Born effective charge ion 76 direction 2 : -0.024 -0.634 0.065
Linear response progress:
Degree of freedom: 228/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.741931210474E-01 -0.74193E-01 0.55230E-02 27093 0.248E-01
RMM: 2 -0.660594874974E-01 0.81336E-02 -0.74323E-03 21236 0.585E-02 0.197E-01
RMM: 3 -0.566753006857E-01 0.93842E-02 -0.16259E-03 22423 0.241E-02 0.991E-02
RMM: 4 -0.478963024493E-01 0.87790E-02 -0.11141E-03 22447 0.187E-02 0.199E-02
RMM: 5 -0.485423426448E-01 -0.64604E-03 -0.29472E-05 22578 0.422E-03 0.687E-03
RMM: 6 -0.485739781190E-01 -0.31635E-04 -0.11227E-06 23422 0.924E-04 0.269E-03
RMM: 7 -0.487406677017E-01 -0.16669E-03 0.25425E-07 23656 0.513E-04 0.947E-04
RMM: 8 -0.487147152748E-01 0.25952E-04 0.19002E-06 24624 0.254E-04 0.452E-04
RMM: 9 -0.487203552047E-01 -0.56399E-05 0.19799E-06 25537 0.188E-04 0.235E-04
first order change of Fermi-energy -1.029288725590827E-002
force on displaced ion 76 direction 3 : -4.275 2.667 -31.913
Born effective charge ion 76 direction 3 : 0.364 -0.015 -0.916
Linear response progress:
Degree of freedom: 229/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.745431452877E-01 -0.74543E-01 0.12412E-01 28685 0.262E-01
RMM: 2 -0.705405467049E-01 0.40026E-02 -0.56942E-03 21148 0.559E-02 0.220E-01
RMM: 3 -0.589778436154E-01 0.11563E-01 -0.21086E-03 22205 0.278E-02 0.109E-01
RMM: 4 -0.487790197255E-01 0.10199E-01 -0.14201E-03 22377 0.217E-02 0.218E-02
RMM: 5 -0.498293567762E-01 -0.10503E-02 0.20370E-05 22630 0.499E-03 0.664E-03
RMM: 6 -0.496138655776E-01 0.21549E-03 0.74922E-05 23424 0.111E-03 0.259E-03
RMM: 7 -0.497258538520E-01 -0.11199E-03 0.89935E-05 23502 0.573E-04 0.930E-04
RMM: 8 -0.497249436374E-01 0.91021E-06 0.10028E-04 24629 0.304E-04 0.505E-04
RMM: 9 -0.497201240267E-01 0.48196E-05 0.10550E-04 25758 0.210E-04 0.235E-04
RMM: 10 -0.497234235249E-01 -0.32995E-05 0.10925E-04 26951 0.174E-04 0.103E-04
RMM: 11 -0.497228140038E-01 0.60952E-06 0.10979E-04 29087 0.134E-04 0.506E-05
RMM: 12 -0.497244937620E-01 -0.16798E-05 0.10964E-04 29501 0.129E-04 0.207E-05
RMM: 13 -0.497248341217E-01 -0.34036E-06 0.11031E-04 29380 0.127E-04 0.118E-05
first order change of Fermi-energy -2.808998449810307E-003
force on displaced ion 77 direction 1 : -37.959 1.627 -7.267
Born effective charge ion 77 direction 1 : -1.082 -0.024 0.360
Linear response progress:
Degree of freedom: 230/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.762008175869E-01 -0.76201E-01 0.31321E-02 27104 0.257E-01
RMM: 2 -0.666927758392E-01 0.95080E-02 -0.74752E-03 20657 0.600E-02 0.202E-01
RMM: 3 -0.569987257764E-01 0.96941E-02 -0.17734E-03 22296 0.254E-02 0.999E-02
RMM: 4 -0.481980984163E-01 0.88006E-02 -0.11094E-03 22444 0.190E-02 0.208E-02
RMM: 5 -0.485565505855E-01 -0.35845E-03 -0.38908E-05 22790 0.411E-03 0.679E-03
RMM: 6 -0.486348648170E-01 -0.78314E-04 -0.10855E-05 23370 0.103E-03 0.238E-03
RMM: 7 -0.488470075577E-01 -0.21214E-03 -0.94428E-06 23655 0.505E-04 0.727E-04
RMM: 8 -0.488183030932E-01 0.28704E-04 -0.97910E-06 24874 0.221E-04 0.324E-04
RMM: 9 -0.488321935832E-01 -0.13890E-04 -0.10843E-05 26020 0.158E-04 0.167E-04
RMM: 10 -0.488323177658E-01 -0.12418E-06 -0.11441E-05 26618 0.143E-04 0.769E-05
first order change of Fermi-energy -4.111011284557708E-003
force on displaced ion 77 direction 2 : 1.628 -31.746 -1.108
Born effective charge ion 77 direction 2 : -0.121 -0.686 0.076
Linear response progress:
Degree of freedom: 231/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.744394463051E-01 -0.74439E-01 0.82130E-02 28738 0.252E-01
RMM: 2 -0.694633167344E-01 0.49761E-02 -0.55567E-03 21144 0.560E-02 0.208E-01
RMM: 3 -0.586272008118E-01 0.10836E-01 -0.18158E-03 22382 0.268E-02 0.105E-01
RMM: 4 -0.488890082371E-01 0.97382E-02 -0.13712E-03 22606 0.215E-02 0.221E-02
RMM: 5 -0.500881768254E-01 -0.11992E-02 -0.47644E-05 22694 0.527E-03 0.624E-03
RMM: 6 -0.498394739393E-01 0.24870E-03 -0.50232E-06 23427 0.116E-03 0.264E-03
RMM: 7 -0.499748201320E-01 -0.13535E-03 -0.28734E-06 23727 0.611E-04 0.932E-04
RMM: 8 -0.499973974623E-01 -0.22577E-04 -0.28351E-06 24667 0.308E-04 0.529E-04
RMM: 9 -0.499868903392E-01 0.10507E-04 -0.32814E-06 25651 0.214E-04 0.249E-04
RMM: 10 -0.499877593457E-01 -0.86901E-06 -0.34258E-06 26742 0.175E-04 0.120E-04
first order change of Fermi-energy 2.083662353014049E-003
force on displaced ion 77 direction 3 : -7.270 -1.107 -30.261
Born effective charge ion 77 direction 3 : 0.606 0.130 -1.198
Linear response progress:
Degree of freedom: 232/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.761378866310E-01 -0.76138E-01 0.10938E-01 28833 0.256E-01
RMM: 2 -0.716349388000E-01 0.45029E-02 -0.58197E-03 21241 0.564E-02 0.217E-01
RMM: 3 -0.600932011983E-01 0.11542E-01 -0.20518E-03 22310 0.276E-02 0.109E-01
RMM: 4 -0.498898562324E-01 0.10203E-01 -0.13819E-03 22538 0.214E-02 0.228E-02
RMM: 5 -0.506772454244E-01 -0.78739E-03 -0.29836E-05 22696 0.478E-03 0.741E-03
RMM: 6 -0.506172480255E-01 0.59997E-04 0.69436E-06 23476 0.110E-03 0.269E-03
RMM: 7 -0.507078477438E-01 -0.90600E-04 0.10009E-05 23768 0.577E-04 0.969E-04
RMM: 8 -0.507199363542E-01 -0.12089E-04 0.11199E-05 24689 0.315E-04 0.573E-04
RMM: 9 -0.507049334447E-01 0.15003E-04 0.11861E-05 24998 0.260E-04 0.265E-04
RMM: 10 -0.507166320149E-01 -0.11699E-04 0.12159E-05 26859 0.185E-04 0.120E-04
RMM: 11 -0.507137108269E-01 0.29212E-05 0.11870E-05 28605 0.145E-04 0.574E-05
first order change of Fermi-energy -2.364639911801580E-002
force on displaced ion 78 direction 1 : -35.845 0.528 7.945
Born effective charge ion 78 direction 1 : -1.216 -0.071 -0.320
Linear response progress:
Degree of freedom: 233/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.759565672920E-01 -0.75957E-01 0.37508E-02 26948 0.256E-01
RMM: 2 -0.670701922675E-01 0.88864E-02 -0.74735E-03 20959 0.599E-02 0.205E-01
RMM: 3 -0.571522344458E-01 0.99180E-02 -0.17597E-03 22349 0.256E-02 0.101E-01
RMM: 4 -0.481986631570E-01 0.89536E-02 -0.11377E-03 22375 0.193E-02 0.208E-02
RMM: 5 -0.486856091980E-01 -0.48695E-03 -0.37313E-05 22683 0.427E-03 0.697E-03
RMM: 6 -0.487293322270E-01 -0.43723E-04 -0.61889E-06 23392 0.959E-04 0.268E-03
RMM: 7 -0.489513629872E-01 -0.22203E-03 -0.51830E-06 23472 0.540E-04 0.792E-04
RMM: 8 -0.489089620408E-01 0.42401E-04 -0.43784E-06 24712 0.230E-04 0.390E-04
RMM: 9 -0.489229169665E-01 -0.13955E-04 -0.45443E-06 25866 0.158E-04 0.165E-04
RMM: 10 -0.489281056253E-01 -0.51887E-05 -0.49066E-06 26631 0.142E-04 0.761E-05
first order change of Fermi-energy 1.300032631062487E-002
force on displaced ion 78 direction 2 : 0.529 -32.153 -1.181
Born effective charge ion 78 direction 2 : -0.040 -0.685 -0.003
Linear response progress:
Degree of freedom: 234/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.737161580658E-01 -0.73716E-01 0.10269E-01 28149 0.252E-01
RMM: 2 -0.692279074085E-01 0.44883E-02 -0.49820E-03 21285 0.536E-02 0.213E-01
RMM: 3 -0.584175521988E-01 0.10810E-01 -0.18456E-03 22147 0.260E-02 0.106E-01
RMM: 4 -0.486505197768E-01 0.97670E-02 -0.13485E-03 22333 0.210E-02 0.209E-02
RMM: 5 -0.497943698999E-01 -0.11439E-02 -0.43554E-05 22528 0.494E-03 0.642E-03
RMM: 6 -0.495784739103E-01 0.21590E-03 -0.27765E-06 23357 0.109E-03 0.253E-03
RMM: 7 -0.496993155605E-01 -0.12084E-03 -0.12126E-06 23609 0.574E-04 0.924E-04
RMM: 8 -0.497193962715E-01 -0.20081E-04 -0.56435E-07 24400 0.308E-04 0.505E-04
RMM: 9 -0.497067635168E-01 0.12633E-04 -0.36710E-07 25720 0.189E-04 0.276E-04
RMM: 10 -0.497079888687E-01 -0.12254E-05 -0.29424E-07 26248 0.167E-04 0.114E-04
first order change of Fermi-energy -1.534984770569792E-002
force on displaced ion 78 direction 3 : 7.945 -1.182 -33.723
Born effective charge ion 78 direction 3 : -0.527 -0.008 -1.126
Linear response progress:
Degree of freedom: 235/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.738885551870E-01 -0.73889E-01 0.10137E-01 26738 0.261E-01
RMM: 2 -0.688721214883E-01 0.50164E-02 -0.70315E-03 20856 0.571E-02 0.218E-01
RMM: 3 -0.580771452198E-01 0.10795E-01 -0.20638E-03 22196 0.273E-02 0.107E-01
RMM: 4 -0.482285322823E-01 0.98486E-02 -0.14769E-03 22384 0.215E-02 0.207E-02
RMM: 5 -0.490008107488E-01 -0.77228E-03 -0.36265E-05 22670 0.458E-03 0.811E-03
RMM: 6 -0.489858295189E-01 0.14981E-04 -0.13830E-06 23293 0.107E-03 0.243E-03
RMM: 7 -0.491701419480E-01 -0.18431E-03 -0.12334E-08 23659 0.542E-04 0.897E-04
RMM: 8 -0.491633535902E-01 0.67884E-05 0.80052E-07 24795 0.251E-04 0.424E-04
first order change of Fermi-energy -3.748648908813434E-003
force on displaced ion 79 direction 1 : -37.363 -1.438 5.561
Born effective charge ion 79 direction 1 : -0.768 0.050 0.029
Linear response progress:
Degree of freedom: 236/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.774657705709E-01 -0.77466E-01 0.82962E-02 27874 0.254E-01
RMM: 2 -0.717627484527E-01 0.57030E-02 -0.76969E-03 21259 0.584E-02 0.217E-01
RMM: 3 -0.604714588165E-01 0.11291E-01 -0.21503E-03 22390 0.280E-02 0.109E-01
RMM: 4 -0.502135722646E-01 0.10258E-01 -0.16007E-03 22668 0.224E-02 0.238E-02
RMM: 5 -0.513038083361E-01 -0.10902E-02 -0.47449E-05 22673 0.556E-03 0.719E-03
RMM: 6 -0.510022630457E-01 0.30155E-03 0.57910E-06 23379 0.134E-03 0.282E-03
RMM: 7 -0.511955390878E-01 -0.19328E-03 0.10775E-05 23640 0.687E-04 0.125E-03
RMM: 8 -0.512086586897E-01 -0.13120E-04 0.12976E-05 24430 0.344E-04 0.657E-04
RMM: 9 -0.512042800433E-01 0.43786E-05 0.13828E-05 25309 0.235E-04 0.314E-04
first order change of Fermi-energy 4.055367854705061E-003
force on displaced ion 79 direction 2 : -1.440 -34.876 3.511
Born effective charge ion 79 direction 2 : 0.060 -1.063 -0.457
Linear response progress:
Degree of freedom: 237/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.765574073382E-01 -0.76557E-01 0.83921E-02 28255 0.254E-01
RMM: 2 -0.712478932227E-01 0.53095E-02 -0.67426E-03 21025 0.577E-02 0.217E-01
RMM: 3 -0.599414687563E-01 0.11306E-01 -0.20798E-03 22330 0.280E-02 0.110E-01
RMM: 4 -0.495446838101E-01 0.10397E-01 -0.15738E-03 22567 0.225E-02 0.230E-02
RMM: 5 -0.505807094839E-01 -0.10360E-02 -0.41010E-05 22785 0.517E-03 0.771E-03
RMM: 6 -0.504619424622E-01 0.11877E-03 0.34922E-06 23522 0.113E-03 0.260E-03
RMM: 7 -0.505965762181E-01 -0.13463E-03 0.52306E-06 23930 0.584E-04 0.107E-03
RMM: 8 -0.506099112238E-01 -0.13335E-04 0.70987E-06 24610 0.337E-04 0.574E-04
RMM: 9 -0.505938188173E-01 0.16092E-04 0.76620E-06 25638 0.233E-04 0.312E-04
RMM: 10 -0.506039439726E-01 -0.10125E-04 0.90697E-06 26125 0.209E-04 0.141E-04
RMM: 11 -0.506012671343E-01 0.26768E-05 0.82633E-06 28135 0.161E-04 0.646E-05
first order change of Fermi-energy 6.004133090953268E-003
force on displaced ion 79 direction 3 : 5.571 3.511 -34.288
Born effective charge ion 79 direction 3 : 0.072 -0.469 -1.073
Linear response progress:
Degree of freedom: 238/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.738409118588E-01 -0.73841E-01 0.92377E-02 27669 0.252E-01
RMM: 2 -0.689739114581E-01 0.48670E-02 -0.73052E-03 21450 0.572E-02 0.205E-01
RMM: 3 -0.585952782246E-01 0.10379E-01 -0.18551E-03 21891 0.261E-02 0.103E-01
RMM: 4 -0.489688188681E-01 0.96265E-02 -0.13621E-03 22124 0.206E-02 0.213E-02
RMM: 5 -0.498503890204E-01 -0.88157E-03 -0.42828E-05 22508 0.480E-03 0.714E-03
RMM: 6 -0.497004595508E-01 0.14993E-03 -0.60452E-06 23318 0.115E-03 0.264E-03
RMM: 7 -0.498990199208E-01 -0.19856E-03 -0.49153E-06 23565 0.623E-04 0.111E-03
RMM: 8 -0.498763808401E-01 0.22639E-04 -0.64103E-06 23991 0.362E-04 0.600E-04
RMM: 9 -0.498781796655E-01 -0.17988E-05 -0.60709E-06 25217 0.214E-04 0.329E-04
first order change of Fermi-energy 8.442499618460109E-002
force on displaced ion 80 direction 1 : -34.251 4.920 -6.762
Born effective charge ion 80 direction 1 : -1.021 0.043 0.297
Linear response progress:
Degree of freedom: 239/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.712957696609E-01 -0.71296E-01 0.10882E-01 26560 0.254E-01
RMM: 2 -0.672416086264E-01 0.40542E-02 -0.61767E-03 21115 0.537E-02 0.212E-01
RMM: 3 -0.569835586557E-01 0.10258E-01 -0.18043E-03 22054 0.253E-02 0.104E-01
RMM: 4 -0.474361163220E-01 0.95474E-02 -0.14000E-03 22266 0.206E-02 0.196E-02
RMM: 5 -0.485601045537E-01 -0.11240E-02 -0.38240E-05 22553 0.467E-03 0.667E-03
RMM: 6 -0.482986583349E-01 0.26145E-03 -0.45849E-06 23284 0.122E-03 0.235E-03
RMM: 7 -0.485130397119E-01 -0.21438E-03 -0.19900E-07 23359 0.563E-04 0.786E-04
RMM: 8 -0.484843081564E-01 0.28732E-04 0.44914E-07 25006 0.210E-04 0.363E-04
RMM: 9 -0.484881620521E-01 -0.38539E-05 0.77763E-07 25891 0.158E-04 0.161E-04
first order change of Fermi-energy 6.748372166702765E-002
force on displaced ion 80 direction 2 : 4.919 -36.579 1.658
Born effective charge ion 80 direction 2 : -0.083 -0.648 0.127
Linear response progress:
Degree of freedom: 240/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.725403300297E-01 -0.72540E-01 0.64234E-02 28107 0.240E-01
RMM: 2 -0.671288131296E-01 0.54115E-02 -0.56310E-03 21375 0.541E-02 0.196E-01
RMM: 3 -0.573098077034E-01 0.98190E-02 -0.15839E-03 22128 0.248E-02 0.100E-01
RMM: 4 -0.482342798317E-01 0.90755E-02 -0.12170E-03 22404 0.204E-02 0.213E-02
RMM: 5 -0.494722282327E-01 -0.12379E-02 -0.72230E-06 22606 0.519E-03 0.636E-03
RMM: 6 -0.492601591577E-01 0.21207E-03 0.38184E-05 23543 0.115E-03 0.284E-03
RMM: 7 -0.494220835099E-01 -0.16192E-03 0.40620E-05 23795 0.644E-04 0.102E-03
RMM: 8 -0.494304817917E-01 -0.83983E-05 0.41594E-05 24802 0.316E-04 0.566E-04
first order change of Fermi-energy -9.258457443278023E-002
force on displaced ion 80 direction 3 : -6.768 1.659 -26.924
Born effective charge ion 80 direction 3 : 0.522 -0.007 -1.029
Linear response progress:
Degree of freedom: 241/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.773906135199E-01 -0.77391E-01 0.89100E-02 28945 0.253E-01
RMM: 2 -0.721284013375E-01 0.52622E-02 -0.66009E-03 21438 0.564E-02 0.216E-01
RMM: 3 -0.603639167280E-01 0.11764E-01 -0.22471E-03 22312 0.288E-02 0.109E-01
RMM: 4 -0.501427177919E-01 0.10221E-01 -0.15060E-03 22572 0.222E-02 0.240E-02
RMM: 5 -0.510929901163E-01 -0.95027E-03 -0.76072E-05 22796 0.548E-03 0.698E-03
RMM: 6 -0.508867993789E-01 0.20619E-03 -0.18426E-05 23559 0.124E-03 0.304E-03
RMM: 7 -0.509823273918E-01 -0.95528E-04 -0.21455E-05 23794 0.718E-04 0.119E-03
RMM: 8 -0.510139046024E-01 -0.31577E-04 -0.17853E-05 24530 0.418E-04 0.715E-04
RMM: 9 -0.510078670361E-01 0.60376E-05 -0.20718E-05 25053 0.305E-04 0.355E-04
first order change of Fermi-energy 1.724764060376804E-002
force on displaced ion 81 direction 1 : -33.486 2.082 6.233
Born effective charge ion 81 direction 1 : -1.376 -0.068 -0.255
Linear response progress:
Degree of freedom: 242/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.779792305015E-01 -0.77979E-01 0.13193E-02 27261 0.255E-01
RMM: 2 -0.667738208461E-01 0.11205E-01 -0.77831E-03 20706 0.600E-02 0.203E-01
RMM: 3 -0.569966774348E-01 0.97771E-02 -0.19783E-03 22326 0.265E-02 0.101E-01
RMM: 4 -0.482318873953E-01 0.87648E-02 -0.11569E-03 22576 0.192E-02 0.227E-02
RMM: 5 -0.483470804702E-01 -0.11519E-03 -0.41224E-05 22821 0.409E-03 0.726E-03
RMM: 6 -0.484575017497E-01 -0.11042E-03 -0.10798E-05 23291 0.121E-03 0.240E-03
RMM: 7 -0.486652624748E-01 -0.20776E-03 -0.75764E-06 23659 0.548E-04 0.787E-04
RMM: 8 -0.486429065209E-01 0.22356E-04 -0.79138E-06 24678 0.254E-04 0.377E-04
RMM: 9 -0.486567420448E-01 -0.13836E-04 -0.86513E-06 26018 0.160E-04 0.190E-04
RMM: 10 -0.486560044089E-01 0.73764E-06 -0.94989E-06 26535 0.142E-04 0.940E-05
first order change of Fermi-energy 1.015162961667815E-002
force on displaced ion 81 direction 2 : 2.085 -30.771 0.105
Born effective charge ion 81 direction 2 : -0.188 -0.726 -0.113
Linear response progress:
Degree of freedom: 243/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.727904593029E-01 -0.72790E-01 0.11311E-01 27993 0.261E-01
RMM: 2 -0.689382590126E-01 0.38522E-02 -0.54404E-03 21239 0.552E-02 0.218E-01
RMM: 3 -0.577883970528E-01 0.11150E-01 -0.19784E-03 22073 0.276E-02 0.108E-01
RMM: 4 -0.477796801451E-01 0.10009E-01 -0.15382E-03 22331 0.224E-02 0.214E-02
RMM: 5 -0.491359603711E-01 -0.13563E-02 -0.47947E-05 22541 0.531E-03 0.716E-03
RMM: 6 -0.488403516535E-01 0.29561E-03 0.26970E-07 23309 0.126E-03 0.239E-03
RMM: 7 -0.489708542461E-01 -0.13050E-03 0.27621E-06 23924 0.567E-04 0.995E-04
RMM: 8 -0.489742915247E-01 -0.34373E-05 0.39825E-06 24811 0.293E-04 0.486E-04
first order change of Fermi-energy -5.515546805906490E-003
force on displaced ion 81 direction 3 : 6.236 0.108 -35.545
Born effective charge ion 81 direction 3 : -0.486 -0.116 -0.980
Linear response progress:
Degree of freedom: 244/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.754924776786E-01 -0.75492E-01 0.13119E-01 27869 0.244E-01
RMM: 2 -0.702602163303E-01 0.52323E-02 -0.54885E-03 20695 0.525E-02 0.230E-01
RMM: 3 -0.600096015693E-01 0.10251E-01 -0.19382E-03 21446 0.240E-02 0.116E-01
RMM: 4 -0.496051086583E-01 0.10404E-01 -0.16249E-03 22002 0.201E-02 0.189E-02
RMM: 5 -0.506306055321E-01 -0.10255E-02 -0.33528E-05 22361 0.404E-03 0.696E-03
RMM: 6 -0.506198978772E-01 0.10708E-04 -0.82273E-06 23371 0.892E-04 0.190E-03
RMM: 7 -0.507204089545E-01 -0.10051E-03 -0.74430E-06 23884 0.420E-04 0.802E-04
RMM: 8 -0.506958649677E-01 0.24544E-04 -0.71521E-06 24816 0.231E-04 0.377E-04
RMM: 9 -0.506856256216E-01 0.10239E-04 -0.82656E-06 25667 0.175E-04 0.185E-04
RMM: 10 -0.506934830343E-01 -0.78574E-05 -0.90075E-06 26481 0.154E-04 0.894E-05
first order change of Fermi-energy 1.701163473816214E-003
force on displaced ion 82 direction 1 : -45.535 3.306 -2.897
Born effective charge ion 82 direction 1 : -0.474 -0.175 0.085
Linear response progress:
Degree of freedom: 245/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.763645168406E-01 -0.76365E-01 0.10798E-01 28363 0.245E-01
RMM: 2 -0.712401009913E-01 0.51244E-02 -0.63874E-03 20710 0.548E-02 0.222E-01
RMM: 3 -0.611701633337E-01 0.10070E-01 -0.18403E-03 21734 0.236E-02 0.114E-01
RMM: 4 -0.507989960738E-01 0.10371E-01 -0.16086E-03 22264 0.203E-02 0.203E-02
RMM: 5 -0.520656760726E-01 -0.12667E-02 -0.36805E-05 22609 0.462E-03 0.613E-03
RMM: 6 -0.519008713569E-01 0.16480E-03 0.48043E-06 23378 0.932E-04 0.259E-03
RMM: 7 -0.519581548403E-01 -0.57283E-04 0.69822E-06 23522 0.572E-04 0.108E-03
RMM: 8 -0.519729664692E-01 -0.14812E-04 0.82731E-06 24677 0.276E-04 0.527E-04
RMM: 9 -0.519754677685E-01 -0.25013E-05 0.89244E-06 25153 0.199E-04 0.257E-04
first order change of Fermi-energy 2.905990548437987E-002
force on displaced ion 82 direction 2 : 3.307 -41.278 -4.915
Born effective charge ion 82 direction 2 : -0.053 -0.608 0.061
Linear response progress:
Degree of freedom: 246/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.764858996929E-01 -0.76486E-01 0.11658E-01 28596 0.246E-01
RMM: 2 -0.707732339706E-01 0.57127E-02 -0.64131E-03 20839 0.549E-02 0.226E-01
RMM: 3 -0.606304465625E-01 0.10143E-01 -0.19225E-03 21666 0.238E-02 0.115E-01
RMM: 4 -0.501460635520E-01 0.10484E-01 -0.17004E-03 22180 0.205E-02 0.197E-02
RMM: 5 -0.516585952400E-01 -0.15125E-02 -0.62809E-05 22465 0.503E-03 0.644E-03
RMM: 6 -0.512315622821E-01 0.42703E-03 -0.12875E-05 23276 0.123E-03 0.233E-03
RMM: 7 -0.513035469841E-01 -0.71985E-04 -0.10490E-05 23639 0.555E-04 0.110E-03
RMM: 8 -0.513244595273E-01 -0.20913E-04 -0.10763E-05 24667 0.271E-04 0.527E-04
RMM: 9 -0.513304205951E-01 -0.59611E-05 -0.10330E-05 25152 0.188E-04 0.216E-04
first order change of Fermi-energy 2.327971468990553E-003
force on displaced ion 82 direction 3 : -2.898 -4.916 -44.478
Born effective charge ion 82 direction 3 : 0.066 0.043 -0.556
Linear response progress:
Degree of freedom: 247/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.807569734437E-01 -0.80757E-01 0.76412E-02 29122 0.251E-01
RMM: 2 -0.746542325769E-01 0.61027E-02 -0.76210E-03 21391 0.592E-02 0.224E-01
RMM: 3 -0.622690589326E-01 0.12385E-01 -0.23723E-03 21949 0.294E-02 0.115E-01
RMM: 4 -0.510580459722E-01 0.11211E-01 -0.18286E-03 22390 0.238E-02 0.253E-02
RMM: 5 -0.523291925915E-01 -0.12711E-02 -0.60694E-05 22655 0.589E-03 0.772E-03
RMM: 6 -0.520731038384E-01 0.25609E-03 0.11974E-06 23457 0.126E-03 0.298E-03
RMM: 7 -0.521410901804E-01 -0.67986E-04 0.44976E-06 23678 0.694E-04 0.124E-03
RMM: 8 -0.521986404464E-01 -0.57550E-04 0.67504E-06 24172 0.416E-04 0.727E-04
RMM: 9 -0.521880455786E-01 0.10595E-04 0.84802E-06 24769 0.290E-04 0.371E-04
RMM: 10 -0.521943043830E-01 -0.62588E-05 0.88893E-06 25924 0.214E-04 0.157E-04
first order change of Fermi-energy 2.498866607730799E-002
force on displaced ion 83 direction 1 : -35.794 1.390 -5.093
Born effective charge ion 83 direction 1 : -1.320 0.111 0.354
Linear response progress:
Degree of freedom: 248/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.780456363998E-01 -0.78046E-01 0.38064E-02 27378 0.256E-01
RMM: 2 -0.688325947299E-01 0.92130E-02 -0.85729E-03 21114 0.613E-02 0.212E-01
RMM: 3 -0.584495183257E-01 0.10383E-01 -0.20846E-03 22120 0.273E-02 0.105E-01
RMM: 4 -0.489138223117E-01 0.95357E-02 -0.14396E-03 22337 0.211E-02 0.226E-02
RMM: 5 -0.496547162574E-01 -0.74089E-03 -0.47664E-05 22555 0.498E-03 0.710E-03
RMM: 6 -0.494786972809E-01 0.17602E-03 -0.49812E-06 23168 0.152E-03 0.304E-03
RMM: 7 -0.497946294659E-01 -0.31593E-03 -0.61079E-08 23220 0.734E-04 0.906E-04
RMM: 8 -0.497687779189E-01 0.25852E-04 0.72448E-07 24659 0.240E-04 0.482E-04
RMM: 9 -0.497747957796E-01 -0.60179E-05 0.54513E-07 25366 0.181E-04 0.202E-04
first order change of Fermi-energy -8.767238136808686E-004
force on displaced ion 83 direction 2 : 1.391 -33.400 0.937
Born effective charge ion 83 direction 2 : -0.022 -0.683 -0.117
Linear response progress:
Degree of freedom: 249/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.753731504108E-01 -0.75373E-01 0.11895E-01 27678 0.261E-01
RMM: 2 -0.710786358205E-01 0.42945E-02 -0.57718E-03 21373 0.552E-02 0.227E-01
RMM: 3 -0.594524692451E-01 0.11626E-01 -0.22225E-03 21431 0.282E-02 0.113E-01
RMM: 4 -0.486248084317E-01 0.10828E-01 -0.18230E-03 21950 0.234E-02 0.209E-02
RMM: 5 -0.499090342535E-01 -0.12842E-02 -0.44711E-05 22523 0.508E-03 0.838E-03
RMM: 6 -0.498099532021E-01 0.99081E-04 -0.17757E-06 23248 0.119E-03 0.225E-03
RMM: 7 -0.498752341929E-01 -0.65281E-04 0.48706E-07 23763 0.492E-04 0.991E-04
RMM: 8 -0.499092228362E-01 -0.33989E-04 0.80245E-07 24259 0.306E-04 0.513E-04
RMM: 9 -0.498811469364E-01 0.28076E-04 0.11007E-06 25117 0.208E-04 0.272E-04
RMM: 10 -0.498956667377E-01 -0.14520E-04 0.13806E-06 25855 0.172E-04 0.128E-04
RMM: 11 -0.498900196908E-01 0.56470E-05 0.13969E-06 27507 0.134E-04 0.555E-05
first order change of Fermi-energy 9.719893263426815E-003
force on displaced ion 83 direction 3 : -5.094 0.936 -39.519
Born effective charge ion 83 direction 3 : 0.388 -0.191 -0.980
Linear response progress:
Degree of freedom: 250/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.765439036424E-01 -0.76544E-01 0.12993E-01 28014 0.262E-01
RMM: 2 -0.713832320510E-01 0.51607E-02 -0.58964E-03 20724 0.568E-02 0.230E-01
RMM: 3 -0.609773829066E-01 0.10406E-01 -0.19015E-03 21516 0.257E-02 0.116E-01
RMM: 4 -0.504199572408E-01 0.10557E-01 -0.16195E-03 22150 0.217E-02 0.187E-02
RMM: 5 -0.514392986833E-01 -0.10193E-02 -0.29830E-05 22433 0.432E-03 0.730E-03
RMM: 6 -0.514140116691E-01 0.25287E-04 0.34366E-06 23282 0.955E-04 0.195E-03
RMM: 7 -0.515199892750E-01 -0.10598E-03 0.46579E-06 23861 0.445E-04 0.793E-04
RMM: 8 -0.515111083217E-01 0.88810E-05 0.57666E-06 25210 0.230E-04 0.376E-04
first order change of Fermi-energy 1.261782300625014E-002
force on displaced ion 84 direction 1 : -46.720 -4.487 1.141
Born effective charge ion 84 direction 1 : -0.532 0.128 -0.048
Linear response progress:
Degree of freedom: 251/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.794533718380E-01 -0.79453E-01 0.69364E-02 28331 0.249E-01
RMM: 2 -0.720802410478E-01 0.73731E-02 -0.72569E-03 20907 0.572E-02 0.220E-01
RMM: 3 -0.617864166991E-01 0.10294E-01 -0.19172E-03 21733 0.251E-02 0.113E-01
RMM: 4 -0.514522687185E-01 0.10334E-01 -0.16124E-03 22222 0.214E-02 0.220E-02
RMM: 5 -0.526186298849E-01 -0.11664E-02 -0.46660E-05 22609 0.500E-03 0.632E-03
RMM: 6 -0.524464507210E-01 0.17218E-03 -0.28924E-06 23293 0.101E-03 0.273E-03
RMM: 7 -0.525442448248E-01 -0.97794E-04 -0.11427E-06 23356 0.628E-04 0.116E-03
RMM: 8 -0.525496370932E-01 -0.53923E-05 0.74264E-07 24449 0.289E-04 0.544E-04
first order change of Fermi-energy 7.209007555042390E-003
force on displaced ion 84 direction 2 : -4.489 -38.603 -3.115
Born effective charge ion 84 direction 2 : 0.017 -0.707 0.126
Linear response progress:
Degree of freedom: 252/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.769257509032E-01 -0.76926E-01 0.12714E-01 28620 0.260E-01
RMM: 2 -0.709383914949E-01 0.59874E-02 -0.65287E-03 20855 0.584E-02 0.231E-01
RMM: 3 -0.605747571575E-01 0.10364E-01 -0.19686E-03 21607 0.257E-02 0.116E-01
RMM: 4 -0.499349353534E-01 0.10640E-01 -0.16701E-03 22140 0.218E-02 0.181E-02
RMM: 5 -0.512796873183E-01 -0.13448E-02 -0.47916E-05 22395 0.491E-03 0.586E-03
RMM: 6 -0.509653705013E-01 0.31432E-03 -0.37890E-06 23358 0.102E-03 0.183E-03
RMM: 7 -0.510532497004E-01 -0.87879E-04 -0.21338E-06 23855 0.449E-04 0.783E-04
RMM: 8 -0.510508527747E-01 0.23969E-05 -0.18814E-06 25307 0.229E-04 0.346E-04
first order change of Fermi-energy 1.577518477183237E-002
force on displaced ion 84 direction 3 : 1.141 -3.114 -47.464
Born effective charge ion 84 direction 3 : -0.053 0.025 -0.552
Linear response progress:
Degree of freedom: 253/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.753672899732E-01 -0.75367E-01 0.15067E-01 26907 0.253E-01
RMM: 2 -0.703010314889E-01 0.50663E-02 -0.61748E-03 20905 0.559E-02 0.231E-01
RMM: 3 -0.602273661762E-01 0.10074E-01 -0.17468E-03 20762 0.245E-02 0.116E-01
RMM: 4 -0.496633680840E-01 0.10564E-01 -0.16515E-03 21820 0.214E-02 0.176E-02
RMM: 5 -0.508418345465E-01 -0.11785E-02 -0.32664E-05 22465 0.433E-03 0.744E-03
RMM: 6 -0.507997877511E-01 0.42047E-04 -0.18106E-06 23067 0.948E-04 0.145E-03
RMM: 7 -0.508915511323E-01 -0.91763E-04 -0.71311E-07 23637 0.358E-04 0.751E-04
RMM: 8 -0.508574770192E-01 0.34074E-04 -0.58163E-07 23966 0.257E-04 0.272E-04
RMM: 9 -0.508374659186E-01 0.20011E-04 -0.56615E-07 26095 0.153E-04 0.173E-04
RMM: 10 -0.508474450070E-01 -0.99791E-05 -0.50240E-07 26343 0.142E-04 0.852E-05
first order change of Fermi-energy -2.431982038749725E-002
force on displaced ion 85 direction 1 : -48.262 0.530 -0.154
Born effective charge ion 85 direction 1 : -0.434 -0.010 -0.043
Linear response progress:
Degree of freedom: 254/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.780348716074E-01 -0.78035E-01 0.72879E-02 28006 0.248E-01
RMM: 2 -0.719247066904E-01 0.61102E-02 -0.73964E-03 21315 0.588E-02 0.213E-01
RMM: 3 -0.619043528471E-01 0.10020E-01 -0.15375E-03 21443 0.238E-02 0.111E-01
RMM: 4 -0.516965051375E-01 0.10208E-01 -0.15201E-03 22295 0.211E-02 0.226E-02
RMM: 5 -0.527468216615E-01 -0.10503E-02 -0.48105E-05 22581 0.463E-03 0.834E-03
RMM: 6 -0.528218852961E-01 -0.75064E-04 -0.13376E-05 23220 0.116E-03 0.286E-03
RMM: 7 -0.528771716859E-01 -0.55286E-04 -0.11868E-05 23434 0.612E-04 0.139E-03
RMM: 8 -0.529281128935E-01 -0.50941E-04 -0.11315E-05 23900 0.342E-04 0.613E-04
RMM: 9 -0.529248606001E-01 0.32523E-05 -0.11942E-05 24629 0.253E-04 0.362E-04
first order change of Fermi-energy -2.944534443028446E-002
force on displaced ion 85 direction 2 : 0.529 -36.466 -0.099
Born effective charge ion 85 direction 2 : -0.015 -0.657 0.029
Linear response progress:
Degree of freedom: 255/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.749689418351E-01 -0.74969E-01 0.15360E-01 26839 0.256E-01
RMM: 2 -0.701498664500E-01 0.48191E-02 -0.61324E-03 20939 0.567E-02 0.233E-01
RMM: 3 -0.598730663231E-01 0.10277E-01 -0.18503E-03 20749 0.249E-02 0.117E-01
RMM: 4 -0.492843366560E-01 0.10589E-01 -0.16639E-03 21826 0.215E-02 0.181E-02
RMM: 5 -0.506967905773E-01 -0.14125E-02 -0.42888E-05 22301 0.474E-03 0.626E-03
RMM: 6 -0.503654646410E-01 0.33133E-03 -0.21519E-06 23204 0.106E-03 0.169E-03
RMM: 7 -0.505186530188E-01 -0.15319E-03 -0.46699E-07 23337 0.466E-04 0.802E-04
RMM: 8 -0.504627001245E-01 0.55953E-04 0.15117E-07 24455 0.230E-04 0.335E-04
RMM: 9 -0.504683494272E-01 -0.56493E-05 0.29755E-07 25476 0.174E-04 0.137E-04
first order change of Fermi-energy -1.968057492875430E-002
force on displaced ion 85 direction 3 : -0.154 -0.101 -47.818
Born effective charge ion 85 direction 3 : -0.041 0.133 -0.411
Linear response progress:
Degree of freedom: 256/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.730520066174E-01 -0.73052E-01 0.77770E-02 28777 0.235E-01
RMM: 2 -0.679536226357E-01 0.50984E-02 -0.50330E-03 20995 0.522E-02 0.200E-01
RMM: 3 -0.576136555784E-01 0.10340E-01 -0.16843E-03 22456 0.245E-02 0.101E-01
RMM: 4 -0.485452481661E-01 0.90684E-02 -0.11782E-03 22654 0.191E-02 0.221E-02
RMM: 5 -0.494483250753E-01 -0.90308E-03 -0.57190E-05 22738 0.468E-03 0.609E-03
RMM: 6 -0.493338921657E-01 0.11443E-03 -0.23932E-05 23538 0.102E-03 0.276E-03
RMM: 7 -0.494873229174E-01 -0.15343E-03 -0.25863E-05 23745 0.619E-04 0.904E-04
RMM: 8 -0.494899807771E-01 -0.26579E-05 -0.26896E-05 24661 0.306E-04 0.549E-04
first order change of Fermi-energy 9.769941175763464E-003
force on displaced ion 86 direction 1 : -27.018 -6.622 5.729
Born effective charge ion 86 direction 1 : -1.299 0.168 -0.494
Linear response progress:
Degree of freedom: 257/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.716399504157E-01 -0.71640E-01 0.77249E-02 26083 0.241E-01
RMM: 2 -0.655056478017E-01 0.61343E-02 -0.67872E-03 20856 0.541E-02 0.202E-01
RMM: 3 -0.560654239754E-01 0.94402E-02 -0.17622E-03 22456 0.235E-02 0.100E-01
RMM: 4 -0.472121267634E-01 0.88533E-02 -0.12159E-03 22438 0.183E-02 0.191E-02
RMM: 5 -0.478523506281E-01 -0.64022E-03 -0.28506E-05 22765 0.391E-03 0.699E-03
RMM: 6 -0.479034446883E-01 -0.51094E-04 -0.40342E-06 23358 0.904E-04 0.210E-03
RMM: 7 -0.480684332029E-01 -0.16499E-03 -0.19762E-06 23748 0.426E-04 0.762E-04
RMM: 8 -0.480477630685E-01 0.20670E-04 -0.11478E-06 24471 0.218E-04 0.288E-04
RMM: 9 -0.480500214474E-01 -0.22584E-05 -0.19375E-06 26052 0.143E-04 0.161E-04
first order change of Fermi-energy 2.364330162537009E-002
force on displaced ion 86 direction 2 : -6.627 -32.493 2.605
Born effective charge ion 86 direction 2 : 0.244 -0.631 0.151
Linear response progress:
Degree of freedom: 258/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.720855751224E-01 -0.72086E-01 0.11627E-01 26791 0.244E-01
RMM: 2 -0.677596435672E-01 0.43259E-02 -0.60264E-03 21102 0.525E-02 0.209E-01
RMM: 3 -0.576116620859E-01 0.10148E-01 -0.17977E-03 22320 0.243E-02 0.104E-01
RMM: 4 -0.482621676635E-01 0.93495E-02 -0.12976E-03 22426 0.192E-02 0.197E-02
RMM: 5 -0.490319984931E-01 -0.76983E-03 -0.51133E-05 22740 0.401E-03 0.755E-03
RMM: 6 -0.490509536086E-01 -0.18955E-04 -0.36522E-05 23421 0.959E-04 0.219E-03
RMM: 7 -0.491383631140E-01 -0.87410E-04 -0.40474E-05 23948 0.444E-04 0.893E-04
RMM: 8 -0.491424428078E-01 -0.40797E-05 -0.42470E-05 24688 0.256E-04 0.421E-04
first order change of Fermi-energy -4.500068666035695E-003
force on displaced ion 86 direction 3 : 5.730 2.601 -36.838
Born effective charge ion 86 direction 3 : -0.287 0.036 -0.916
Linear response progress:
Degree of freedom: 259/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.766324699172E-01 -0.76632E-01 0.43356E-02 27041 0.254E-01
RMM: 2 -0.674213751688E-01 0.92111E-02 -0.82679E-03 21178 0.616E-02 0.205E-01
RMM: 3 -0.577000244729E-01 0.97214E-02 -0.17580E-03 22225 0.253E-02 0.102E-01
RMM: 4 -0.484738519542E-01 0.92262E-02 -0.12911E-03 22459 0.202E-02 0.210E-02
RMM: 5 -0.494358922315E-01 -0.96204E-03 -0.20508E-05 22692 0.486E-03 0.624E-03
RMM: 6 -0.492917863471E-01 0.14411E-03 0.19811E-05 23397 0.114E-03 0.291E-03
RMM: 7 -0.494691458924E-01 -0.17736E-03 0.27337E-05 23379 0.652E-04 0.967E-04
RMM: 8 -0.494300558289E-01 0.39090E-04 0.31069E-05 24852 0.239E-04 0.503E-04
RMM: 9 -0.494506270522E-01 -0.20571E-04 0.33045E-05 24811 0.213E-04 0.253E-04
RMM: 10 -0.494472829849E-01 0.33441E-05 0.33582E-05 26794 0.157E-04 0.144E-04
first order change of Fermi-energy 8.466423248650323E-002
force on displaced ion 87 direction 1 : -34.202 0.813 1.875
Born effective charge ion 87 direction 1 : -0.697 -0.012 0.007
Linear response progress:
Degree of freedom: 260/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.755536474242E-01 -0.75554E-01 0.70716E-02 28800 0.246E-01
RMM: 2 -0.695190184169E-01 0.60346E-02 -0.57764E-03 21627 0.568E-02 0.203E-01
RMM: 3 -0.588523753110E-01 0.10667E-01 -0.17739E-03 22388 0.263E-02 0.104E-01
RMM: 4 -0.492781531143E-01 0.95742E-02 -0.12656E-03 22529 0.209E-02 0.220E-02
RMM: 5 -0.501103086612E-01 -0.83216E-03 -0.37889E-05 22651 0.467E-03 0.752E-03
RMM: 6 -0.501969008599E-01 -0.86592E-04 -0.10241E-05 23462 0.109E-03 0.273E-03
RMM: 7 -0.502820790142E-01 -0.85178E-04 -0.11516E-05 23926 0.572E-04 0.966E-04
RMM: 8 -0.503173458419E-01 -0.35267E-04 -0.12375E-05 24654 0.332E-04 0.592E-04
RMM: 9 -0.503030648007E-01 0.14281E-04 -0.13717E-05 25081 0.266E-04 0.277E-04
RMM: 10 -0.503104375372E-01 -0.73727E-05 -0.14303E-05 26716 0.189E-04 0.139E-04
first order change of Fermi-energy -7.786357341415528E-002
force on displaced ion 87 direction 2 : 0.812 -29.313 -6.918
Born effective charge ion 87 direction 2 : -0.069 -1.235 0.362
Linear response progress:
Degree of freedom: 261/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.733058885729E-01 -0.73306E-01 0.12525E-01 27669 0.257E-01
RMM: 2 -0.691425439743E-01 0.41633E-02 -0.53524E-03 21509 0.544E-02 0.219E-01
RMM: 3 -0.582359377506E-01 0.10907E-01 -0.19009E-03 22049 0.265E-02 0.108E-01
RMM: 4 -0.481516695536E-01 0.10084E-01 -0.14652E-03 22234 0.216E-02 0.196E-02
RMM: 5 -0.493304444765E-01 -0.11788E-02 -0.30749E-05 22612 0.473E-03 0.708E-03
RMM: 6 -0.492206847934E-01 0.10976E-03 0.63141E-06 23375 0.103E-03 0.205E-03
RMM: 7 -0.493003589249E-01 -0.79674E-04 0.85752E-06 23992 0.450E-04 0.826E-04
RMM: 8 -0.493145245705E-01 -0.14166E-04 0.92690E-06 24598 0.271E-04 0.417E-04
RMM: 9 -0.492886204729E-01 0.25904E-04 0.10935E-05 25899 0.184E-04 0.236E-04
RMM: 10 -0.492999274882E-01 -0.11307E-04 0.12052E-05 26369 0.163E-04 0.125E-04
RMM: 11 -0.492973534264E-01 0.25741E-05 0.12745E-05 28043 0.132E-04 0.537E-05
first order change of Fermi-energy 7.961818237610108E-002
force on displaced ion 87 direction 3 : 1.874 -6.917 -38.737
Born effective charge ion 87 direction 3 : 0.054 0.345 -0.901
Linear response progress:
Degree of freedom: 262/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.734525131058E-01 -0.73453E-01 0.74493E-02 26588 0.252E-01
RMM: 2 -0.671002393110E-01 0.63523E-02 -0.72286E-03 21120 0.575E-02 0.208E-01
RMM: 3 -0.570175263031E-01 0.10083E-01 -0.17930E-03 22377 0.253E-02 0.103E-01
RMM: 4 -0.477522032464E-01 0.92653E-02 -0.12254E-03 22389 0.196E-02 0.198E-02
RMM: 5 -0.484433346674E-01 -0.69113E-03 -0.37334E-05 22725 0.426E-03 0.690E-03
RMM: 6 -0.484145759517E-01 0.28759E-04 -0.95390E-06 23390 0.100E-03 0.225E-03
RMM: 7 -0.486078753902E-01 -0.19330E-03 -0.73697E-06 23809 0.504E-04 0.736E-04
RMM: 8 -0.485794363259E-01 0.28439E-04 -0.76182E-06 25220 0.222E-04 0.339E-04
RMM: 9 -0.485848306141E-01 -0.53943E-05 -0.67584E-06 26800 0.157E-04 0.156E-04
first order change of Fermi-energy 8.944679407429934E-003
force on displaced ion 88 direction 1 : -34.530 -4.670 0.098
Born effective charge ion 88 direction 1 : -0.707 0.234 0.058
Linear response progress:
Degree of freedom: 263/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.749773237046E-01 -0.74977E-01 0.99793E-02 28556 0.251E-01
RMM: 2 -0.702963741424E-01 0.46809E-02 -0.67505E-03 21351 0.564E-02 0.211E-01
RMM: 3 -0.592121886207E-01 0.11084E-01 -0.19301E-03 22238 0.268E-02 0.105E-01
RMM: 4 -0.492291105002E-01 0.99831E-02 -0.13704E-03 22426 0.212E-02 0.211E-02
RMM: 5 -0.502688648622E-01 -0.10398E-02 -0.45663E-05 22666 0.503E-03 0.643E-03
RMM: 6 -0.500650822204E-01 0.20378E-03 -0.65885E-06 23460 0.111E-03 0.246E-03
RMM: 7 -0.501775912027E-01 -0.11251E-03 -0.53238E-06 23833 0.553E-04 0.944E-04
RMM: 8 -0.501870064721E-01 -0.94153E-05 -0.47722E-06 24397 0.318E-04 0.497E-04
first order change of Fermi-energy 2.259866870079619E-002
force on displaced ion 88 direction 2 : -4.664 -34.421 8.274
Born effective charge ion 88 direction 2 : 0.036 -1.109 -0.226
Linear response progress:
Degree of freedom: 264/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.740617414361E-01 -0.74062E-01 0.77183E-02 28535 0.245E-01
RMM: 2 -0.683512040906E-01 0.57105E-02 -0.56308E-03 21237 0.546E-02 0.205E-01
RMM: 3 -0.579502249113E-01 0.10401E-01 -0.17464E-03 22435 0.256E-02 0.103E-01
RMM: 4 -0.485999447175E-01 0.93503E-02 -0.12833E-03 22606 0.204E-02 0.214E-02
RMM: 5 -0.497180765916E-01 -0.11181E-02 -0.49416E-05 22647 0.495E-03 0.601E-03
RMM: 6 -0.494982294326E-01 0.21985E-03 -0.11667E-05 23455 0.110E-03 0.244E-03
RMM: 7 -0.496597087543E-01 -0.16148E-03 -0.11808E-05 23786 0.580E-04 0.870E-04
RMM: 8 -0.496506615180E-01 0.90472E-05 -0.12499E-05 25073 0.258E-04 0.472E-04
first order change of Fermi-energy -1.036157174872931E-002
force on displaced ion 88 direction 3 : 0.100 8.278 -30.395
Born effective charge ion 88 direction 3 : -0.160 -0.449 -1.027
Linear response progress:
Degree of freedom: 265/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.728234869946E-01 -0.72823E-01 0.57043E-02 27621 0.235E-01
RMM: 2 -0.678047305375E-01 0.50188E-02 -0.56166E-03 20890 0.526E-02 0.197E-01
RMM: 3 -0.574048504536E-01 0.10400E-01 -0.15755E-03 21846 0.246E-02 0.101E-01
RMM: 4 -0.482145914614E-01 0.91903E-02 -0.11341E-03 22654 0.194E-02 0.224E-02
RMM: 5 -0.491700000746E-01 -0.95541E-03 -0.27250E-05 22697 0.450E-03 0.643E-03
RMM: 6 -0.490191683079E-01 0.15083E-03 0.79825E-06 23460 0.108E-03 0.261E-03
RMM: 7 -0.492095246893E-01 -0.19036E-03 0.11772E-05 23767 0.549E-04 0.967E-04
RMM: 8 -0.492208870588E-01 -0.11362E-04 0.13768E-05 24590 0.310E-04 0.504E-04
RMM: 9 -0.492105239336E-01 0.10363E-04 0.15226E-05 25889 0.206E-04 0.246E-04
RMM: 10 -0.492133900941E-01 -0.28662E-05 0.16186E-05 26482 0.178E-04 0.997E-05
first order change of Fermi-energy 2.890854864548986E-002
force on displaced ion 89 direction 1 : -25.016 4.060 -2.187
Born effective charge ion 89 direction 1 : -1.181 -0.120 0.404
Linear response progress:
Degree of freedom: 266/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.713068683574E-01 -0.71307E-01 0.13654E-01 26507 0.256E-01
RMM: 2 -0.679805264634E-01 0.33263E-02 -0.53048E-03 21110 0.525E-02 0.212E-01
RMM: 3 -0.577773673877E-01 0.10203E-01 -0.16463E-03 21558 0.244E-02 0.105E-01
RMM: 4 -0.482211578022E-01 0.95562E-02 -0.13200E-03 22027 0.201E-02 0.184E-02
RMM: 5 -0.494436892986E-01 -0.12225E-02 -0.34185E-05 22464 0.458E-03 0.648E-03
RMM: 6 -0.491956940512E-01 0.24800E-03 0.30185E-06 23321 0.103E-03 0.215E-03
RMM: 7 -0.492996905184E-01 -0.10400E-03 0.53775E-06 23797 0.498E-04 0.836E-04
RMM: 8 -0.492844772446E-01 0.15213E-04 0.63104E-06 25031 0.232E-04 0.399E-04
RMM: 9 -0.492716836998E-01 0.12794E-04 0.64061E-06 26144 0.163E-04 0.208E-04
RMM: 10 -0.492776922056E-01 -0.60085E-05 0.73007E-06 26612 0.147E-04 0.963E-05
first order change of Fermi-energy -4.489624034953454E-002
force on displaced ion 89 direction 2 : 4.060 -39.423 -5.458
Born effective charge ion 89 direction 2 : -0.352 -0.822 0.206
Linear response progress:
Degree of freedom: 267/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.730551463443E-01 -0.73055E-01 0.86203E-02 27030 0.252E-01
RMM: 2 -0.675910400706E-01 0.54641E-02 -0.65866E-03 21012 0.569E-02 0.204E-01
RMM: 3 -0.575234034719E-01 0.10068E-01 -0.17414E-03 22043 0.251E-02 0.101E-01
RMM: 4 -0.487143258525E-01 0.88091E-02 -0.10617E-03 22255 0.185E-02 0.216E-02
RMM: 5 -0.489850092878E-01 -0.27068E-03 -0.50778E-05 22651 0.409E-03 0.792E-03
RMM: 6 -0.490525679554E-01 -0.67559E-04 -0.26666E-05 23246 0.995E-04 0.253E-03
RMM: 7 -0.492376112313E-01 -0.18504E-03 -0.27982E-05 23705 0.506E-04 0.102E-03
RMM: 8 -0.492180764781E-01 0.19535E-04 -0.29491E-05 24596 0.272E-04 0.425E-04
RMM: 9 -0.492201939543E-01 -0.21175E-05 -0.31146E-05 25857 0.189E-04 0.255E-04
first order change of Fermi-energy -3.588494334083592E-003
force on displaced ion 89 direction 3 : -2.187 -5.457 -32.724
Born effective charge ion 89 direction 3 : 0.287 0.131 -0.898
Linear response progress:
Degree of freedom: 268/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.764638037215E-01 -0.76464E-01 0.40987E-02 27283 0.259E-01
RMM: 2 -0.669485872924E-01 0.95152E-02 -0.71568E-03 20658 0.598E-02 0.205E-01
RMM: 3 -0.571707251884E-01 0.97779E-02 -0.17949E-03 22361 0.255E-02 0.101E-01
RMM: 4 -0.483987163170E-01 0.87720E-02 -0.10601E-03 22493 0.186E-02 0.210E-02
RMM: 5 -0.486600914169E-01 -0.26138E-03 -0.32446E-05 22838 0.409E-03 0.699E-03
RMM: 6 -0.487682875113E-01 -0.10820E-03 -0.26250E-06 23465 0.931E-04 0.254E-03
RMM: 7 -0.489629467213E-01 -0.19466E-03 -0.52060E-07 23856 0.491E-04 0.732E-04
RMM: 8 -0.489321955398E-01 0.30751E-04 -0.19509E-07 25175 0.222E-04 0.310E-04
RMM: 9 -0.489450523781E-01 -0.12857E-04 -0.50960E-08 26637 0.155E-04 0.155E-04
RMM: 10 -0.489448310048E-01 0.22137E-06 -0.51306E-08 27099 0.141E-04 0.651E-05
first order change of Fermi-energy -8.835691694292214E-003
force on displaced ion 90 direction 1 : -33.244 -2.082 -0.295
Born effective charge ion 90 direction 1 : -0.791 0.087 0.026
Linear response progress:
Degree of freedom: 269/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.738509020381E-01 -0.73851E-01 0.10766E-01 28725 0.257E-01
RMM: 2 -0.696795232647E-01 0.41714E-02 -0.50511E-03 20980 0.544E-02 0.212E-01
RMM: 3 -0.585227602382E-01 0.11157E-01 -0.19609E-03 22296 0.268E-02 0.105E-01
RMM: 4 -0.488478386808E-01 0.96749E-02 -0.12693E-03 22553 0.205E-02 0.217E-02
RMM: 5 -0.497267031289E-01 -0.87886E-03 -0.33193E-05 22637 0.479E-03 0.612E-03
RMM: 6 -0.495318178247E-01 0.19489E-03 0.12348E-05 23499 0.110E-03 0.243E-03
RMM: 7 -0.496944559301E-01 -0.16264E-03 0.20485E-05 23824 0.571E-04 0.955E-04
RMM: 8 -0.496897729006E-01 0.46830E-05 0.34117E-05 24606 0.328E-04 0.499E-04
first order change of Fermi-energy -1.665518404848632E-002
force on displaced ion 90 direction 2 : -2.081 -33.468 -8.729
Born effective charge ion 90 direction 2 : 0.076 -1.093 0.275
Linear response progress:
Degree of freedom: 270/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.735103948470E-01 -0.73510E-01 0.97926E-02 28603 0.255E-01
RMM: 2 -0.691318611923E-01 0.43785E-02 -0.55976E-03 21022 0.556E-02 0.207E-01
RMM: 3 -0.585008001786E-01 0.10631E-01 -0.17464E-03 22345 0.259E-02 0.104E-01
RMM: 4 -0.489205222793E-01 0.95803E-02 -0.12572E-03 22588 0.205E-02 0.208E-02
RMM: 5 -0.499347477753E-01 -0.10142E-02 -0.44864E-05 22686 0.482E-03 0.623E-03
RMM: 6 -0.497466950394E-01 0.18805E-03 -0.90600E-06 23515 0.103E-03 0.233E-03
RMM: 7 -0.498706943618E-01 -0.12400E-03 -0.82965E-06 23919 0.531E-04 0.833E-04
RMM: 8 -0.498731327948E-01 -0.24384E-05 -0.84524E-06 24887 0.263E-04 0.432E-04
first order change of Fermi-energy 1.869829519668409E-003
force on displaced ion 90 direction 3 : -0.295 -8.732 -32.054
Born effective charge ion 90 direction 3 : 0.126 0.404 -1.125
Linear response progress:
Degree of freedom: 271/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.763774655286E-01 -0.76377E-01 0.53172E-02 27629 0.240E-01
RMM: 2 -0.691417280201E-01 0.72357E-02 -0.72913E-03 21299 0.562E-02 0.208E-01
RMM: 3 -0.586808241916E-01 0.10461E-01 -0.18416E-03 22205 0.246E-02 0.104E-01
RMM: 4 -0.490372013373E-01 0.96436E-02 -0.13697E-03 22720 0.197E-02 0.225E-02
RMM: 5 -0.500464957524E-01 -0.10093E-02 -0.33516E-05 22658 0.476E-03 0.649E-03
RMM: 6 -0.498619318703E-01 0.18456E-03 0.13269E-05 23439 0.115E-03 0.309E-03
RMM: 7 -0.500522185822E-01 -0.19029E-03 0.19595E-05 23516 0.704E-04 0.124E-03
RMM: 8 -0.500300715263E-01 0.22147E-04 0.23326E-05 24870 0.304E-04 0.617E-04
RMM: 9 -0.500508730960E-01 -0.20802E-04 0.25731E-05 25154 0.213E-04 0.286E-04
RMM: 10 -0.500516813866E-01 -0.80829E-06 0.27189E-05 26454 0.173E-04 0.131E-04
first order change of Fermi-energy 2.235070060401245E-002
force on displaced ion 91 direction 1 : -31.578 -1.778 -4.641
Born effective charge ion 91 direction 1 : -0.924 0.280 0.190
Linear response progress:
Degree of freedom: 272/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.759800833426E-01 -0.75980E-01 0.10623E-01 28230 0.241E-01
RMM: 2 -0.712370996947E-01 0.47430E-02 -0.68014E-03 21433 0.543E-02 0.220E-01
RMM: 3 -0.596744514476E-01 0.11563E-01 -0.21433E-03 22240 0.265E-02 0.109E-01
RMM: 4 -0.493594468571E-01 0.10315E-01 -0.15183E-03 22480 0.208E-02 0.223E-02
RMM: 5 -0.504142090141E-01 -0.10548E-02 -0.52380E-05 22563 0.514E-03 0.681E-03
RMM: 6 -0.501791364141E-01 0.23507E-03 -0.49916E-06 23399 0.113E-03 0.285E-03
RMM: 7 -0.502910621890E-01 -0.11193E-03 -0.36968E-06 23563 0.640E-04 0.126E-03
RMM: 8 -0.503110490534E-01 -0.19987E-04 -0.37259E-06 24096 0.367E-04 0.708E-04
RMM: 9 -0.503039263519E-01 0.71227E-05 -0.27218E-06 24898 0.236E-04 0.360E-04
first order change of Fermi-energy -4.415603252370670E-002
force on displaced ion 91 direction 2 : -1.779 -36.871 7.615
Born effective charge ion 91 direction 2 : 0.265 -0.903 -0.247
Linear response progress:
Degree of freedom: 273/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.737005076124E-01 -0.73701E-01 0.11154E-01 28252 0.246E-01
RMM: 2 -0.699019267093E-01 0.37986E-02 -0.55166E-03 21402 0.531E-02 0.216E-01
RMM: 3 -0.588241848496E-01 0.11078E-01 -0.19809E-03 22307 0.257E-02 0.108E-01
RMM: 4 -0.488106052984E-01 0.10014E-01 -0.14642E-03 22548 0.204E-02 0.212E-02
RMM: 5 -0.497229503628E-01 -0.91235E-03 -0.34837E-05 22562 0.441E-03 0.773E-03
RMM: 6 -0.497343486046E-01 -0.11398E-04 -0.38426E-06 23378 0.107E-03 0.240E-03
RMM: 7 -0.498602728569E-01 -0.12592E-03 -0.26685E-06 23828 0.505E-04 0.982E-04
RMM: 8 -0.498546993712E-01 0.55735E-05 -0.27841E-06 24523 0.301E-04 0.546E-04
first order change of Fermi-energy -2.010162154046924E-002
force on displaced ion 91 direction 3 : -4.639 7.617 -35.558
Born effective charge ion 91 direction 3 : 0.219 -0.423 -1.116
Linear response progress:
Degree of freedom: 274/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.717549416578E-01 -0.71755E-01 0.14308E-01 26728 0.259E-01
RMM: 2 -0.684036535509E-01 0.33513E-02 -0.52632E-03 21097 0.531E-02 0.223E-01
RMM: 3 -0.573795896587E-01 0.11024E-01 -0.18881E-03 21650 0.259E-02 0.109E-01
RMM: 4 -0.473848219587E-01 0.99948E-02 -0.14849E-03 22237 0.210E-02 0.196E-02
RMM: 5 -0.485526040219E-01 -0.11678E-02 -0.38750E-05 22490 0.461E-03 0.763E-03
RMM: 6 -0.483259061925E-01 0.22670E-03 -0.30591E-06 23199 0.110E-03 0.219E-03
RMM: 7 -0.484810497815E-01 -0.15514E-03 -0.12537E-06 23788 0.511E-04 0.936E-04
RMM: 8 -0.484851411123E-01 -0.40913E-05 -0.69495E-07 25113 0.212E-04 0.424E-04
first order change of Fermi-energy -2.324997401009776E-003
force on displaced ion 92 direction 1 : -40.298 -0.103 -5.760
Born effective charge ion 92 direction 1 : -0.748 0.261 0.169
Linear response progress:
Degree of freedom: 275/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.764130591549E-01 -0.76413E-01 0.67484E-02 28319 0.247E-01
RMM: 2 -0.697919410003E-01 0.66211E-02 -0.72529E-03 21445 0.585E-02 0.205E-01
RMM: 3 -0.594742097785E-01 0.10318E-01 -0.18571E-03 22188 0.253E-02 0.104E-01
RMM: 4 -0.500126561627E-01 0.94616E-02 -0.12945E-03 22545 0.197E-02 0.227E-02
RMM: 5 -0.507214552562E-01 -0.70880E-03 -0.39715E-05 22632 0.456E-03 0.707E-03
RMM: 6 -0.506763408665E-01 0.45114E-04 -0.40788E-06 23497 0.107E-03 0.303E-03
RMM: 7 -0.508856292750E-01 -0.20929E-03 -0.81890E-07 23655 0.636E-04 0.117E-03
RMM: 8 -0.508688622097E-01 0.16767E-04 0.26450E-07 24580 0.331E-04 0.646E-04
RMM: 9 -0.508796031472E-01 -0.10741E-04 0.51461E-07 25286 0.248E-04 0.348E-04
RMM: 10 -0.508919076913E-01 -0.12305E-04 0.66936E-07 25706 0.230E-04 0.141E-04
RMM: 11 -0.508857781818E-01 0.61295E-05 0.13454E-06 28107 0.148E-04 0.679E-05
first order change of Fermi-energy -1.607013647921818E-002
force on displaced ion 92 direction 2 : -0.103 -32.044 4.573
Born effective charge ion 92 direction 2 : 0.133 -0.969 -0.390
Linear response progress:
Degree of freedom: 276/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.755383029241E-01 -0.75538E-01 0.69252E-02 28397 0.239E-01
RMM: 2 -0.698558836448E-01 0.56824E-02 -0.69731E-03 21338 0.566E-02 0.206E-01
RMM: 3 -0.590148908672E-01 0.10841E-01 -0.17514E-03 22134 0.253E-02 0.104E-01
RMM: 4 -0.491752204899E-01 0.98397E-02 -0.13400E-03 22604 0.204E-02 0.223E-02
RMM: 5 -0.502551854825E-01 -0.10800E-02 -0.28852E-05 22663 0.497E-03 0.689E-03
RMM: 6 -0.501237870746E-01 0.13140E-03 0.17036E-05 23549 0.109E-03 0.313E-03
RMM: 7 -0.502573308865E-01 -0.13354E-03 0.21466E-05 23663 0.644E-04 0.113E-03
RMM: 8 -0.502746519269E-01 -0.17321E-04 0.23461E-05 24593 0.339E-04 0.616E-04
RMM: 9 -0.502706469827E-01 0.40049E-05 0.23889E-05 25655 0.221E-04 0.353E-04
first order change of Fermi-energy -2.075800867311628E-002
force on displaced ion 92 direction 3 : -5.761 4.575 -29.396
Born effective charge ion 92 direction 3 : 0.073 -0.373 -1.130
Linear response progress:
Degree of freedom: 277/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.741223037019E-01 -0.74122E-01 0.56508E-02 27897 0.243E-01
RMM: 2 -0.686269323368E-01 0.54954E-02 -0.54186E-03 21398 0.545E-02 0.195E-01
RMM: 3 -0.582645036643E-01 0.10362E-01 -0.16448E-03 22197 0.255E-02 0.101E-01
RMM: 4 -0.490555171881E-01 0.92090E-02 -0.12052E-03 22763 0.203E-02 0.234E-02
RMM: 5 -0.500230330130E-01 -0.96752E-03 -0.67050E-06 22633 0.498E-03 0.659E-03
RMM: 6 -0.498274180810E-01 0.19561E-03 0.41399E-05 23523 0.120E-03 0.289E-03
RMM: 7 -0.500423919870E-01 -0.21497E-03 0.52071E-05 23840 0.677E-04 0.106E-03
RMM: 8 -0.500493898271E-01 -0.69978E-05 0.59006E-05 24813 0.356E-04 0.602E-04
first order change of Fermi-energy -1.190888193129402E-002
force on displaced ion 93 direction 1 : -24.303 0.058 3.374
Born effective charge ion 93 direction 1 : -1.355 0.014 -0.564
Linear response progress:
Degree of freedom: 278/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.713156233706E-01 -0.71316E-01 0.12891E-01 26362 0.266E-01
RMM: 2 -0.675506231017E-01 0.37650E-02 -0.54059E-03 21114 0.543E-02 0.213E-01
RMM: 3 -0.571970963111E-01 0.10354E-01 -0.17154E-03 21999 0.255E-02 0.105E-01
RMM: 4 -0.476530566089E-01 0.95440E-02 -0.13159E-03 22305 0.207E-02 0.189E-02
RMM: 5 -0.487136116860E-01 -0.10606E-02 -0.37845E-05 22338 0.467E-03 0.702E-03
RMM: 6 -0.485167750643E-01 0.19684E-03 -0.23389E-06 23315 0.104E-03 0.243E-03
RMM: 7 -0.486665070630E-01 -0.14973E-03 -0.83970E-07 23592 0.537E-04 0.932E-04
RMM: 8 -0.486354633747E-01 0.31044E-04 -0.33605E-07 24841 0.233E-04 0.432E-04
RMM: 9 -0.486175461210E-01 0.17917E-04 -0.26718E-07 25721 0.174E-04 0.183E-04
RMM: 10 -0.486236810281E-01 -0.61349E-05 -0.23393E-07 26883 0.144E-04 0.108E-04
first order change of Fermi-energy -9.965855028876147E-003
force on displaced ion 93 direction 2 : 0.054 -39.045 -5.836
Born effective charge ion 93 direction 2 : 0.192 -0.625 -0.018
Linear response progress:
Degree of freedom: 279/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.739010420872E-01 -0.73901E-01 0.85793E-02 27282 0.260E-01
RMM: 2 -0.677647891005E-01 0.61363E-02 -0.70005E-03 21231 0.589E-02 0.205E-01
RMM: 3 -0.576833584262E-01 0.10081E-01 -0.18497E-03 22439 0.259E-02 0.102E-01
RMM: 4 -0.485826373293E-01 0.91007E-02 -0.11878E-03 22409 0.197E-02 0.210E-02
RMM: 5 -0.490777275655E-01 -0.49509E-03 -0.19385E-05 22705 0.439E-03 0.804E-03
RMM: 6 -0.491239433508E-01 -0.46216E-04 0.13833E-05 23324 0.104E-03 0.302E-03
RMM: 7 -0.492674104023E-01 -0.14347E-03 0.16703E-05 23631 0.606E-04 0.111E-03
RMM: 8 -0.492653966122E-01 0.20138E-05 0.18023E-05 24600 0.285E-04 0.615E-04
first order change of Fermi-energy 2.436736170097209E-003
force on displaced ion 93 direction 3 : 3.380 -5.827 -34.339
Born effective charge ion 93 direction 3 : -0.313 -0.020 -0.990
Linear response progress:
Degree of freedom: 280/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.715466774861E-01 -0.71547E-01 0.72056E-02 28238 0.241E-01
RMM: 2 -0.668914321085E-01 0.46552E-02 -0.49118E-03 21311 0.525E-02 0.195E-01
RMM: 3 -0.568133142107E-01 0.10078E-01 -0.16479E-03 22490 0.250E-02 0.988E-02
RMM: 4 -0.479395311917E-01 0.88738E-02 -0.11592E-03 22715 0.197E-02 0.212E-02
RMM: 5 -0.489182398837E-01 -0.97871E-03 -0.37222E-05 22652 0.479E-03 0.619E-03
RMM: 6 -0.487541325511E-01 0.16411E-03 -0.21893E-06 23405 0.110E-03 0.250E-03
RMM: 7 -0.489354606788E-01 -0.18133E-03 -0.25622E-07 23657 0.579E-04 0.893E-04
RMM: 8 -0.489467927741E-01 -0.11332E-04 0.12865E-07 24496 0.302E-04 0.469E-04
RMM: 9 -0.489292063554E-01 0.17586E-04 0.31164E-07 25781 0.189E-04 0.241E-04
RMM: 10 -0.489325157342E-01 -0.33094E-05 0.34159E-07 26159 0.166E-04 0.106E-04
first order change of Fermi-energy -1.279595140860623E-002
force on displaced ion 94 direction 1 : -24.685 -4.777 -7.460
Born effective charge ion 94 direction 1 : -1.255 -0.046 0.545
Linear response progress:
Degree of freedom: 281/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.746010355960E-01 -0.74601E-01 0.62168E-02 26373 0.252E-01
RMM: 2 -0.672426880855E-01 0.73583E-02 -0.74241E-03 21077 0.577E-02 0.203E-01
RMM: 3 -0.574507263693E-01 0.97920E-02 -0.16955E-03 22206 0.246E-02 0.100E-01
RMM: 4 -0.483874553528E-01 0.90633E-02 -0.11541E-03 22528 0.190E-02 0.193E-02
RMM: 5 -0.490089217369E-01 -0.62147E-03 -0.43047E-05 22710 0.417E-03 0.631E-03
RMM: 6 -0.489922384903E-01 0.16683E-04 -0.16064E-05 23368 0.100E-03 0.240E-03
RMM: 7 -0.491844136883E-01 -0.19218E-03 -0.15278E-05 23512 0.515E-04 0.774E-04
RMM: 8 -0.491428936676E-01 0.41520E-04 -0.15577E-05 24368 0.234E-04 0.349E-04
RMM: 9 -0.491622006332E-01 -0.19307E-04 -0.16100E-05 25331 0.157E-04 0.188E-04
RMM: 10 -0.491602856257E-01 0.19150E-05 -0.16776E-05 26077 0.131E-04 0.887E-05
first order change of Fermi-energy -3.796984632660205E-002
force on displaced ion 94 direction 2 : -4.777 -34.244 -2.756
Born effective charge ion 94 direction 2 : 0.080 -0.860 -0.037
Linear response progress:
Degree of freedom: 282/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.717147486807E-01 -0.71715E-01 0.11324E-01 27028 0.254E-01
RMM: 2 -0.677340068958E-01 0.39807E-02 -0.57169E-03 21271 0.540E-02 0.209E-01
RMM: 3 -0.572021394938E-01 0.10532E-01 -0.18214E-03 22333 0.257E-02 0.103E-01
RMM: 4 -0.477789074694E-01 0.94232E-02 -0.12870E-03 22572 0.202E-02 0.202E-02
RMM: 5 -0.486622739706E-01 -0.88337E-03 -0.38719E-05 22681 0.440E-03 0.712E-03
RMM: 6 -0.485635025558E-01 0.98771E-04 -0.85012E-06 23432 0.993E-04 0.223E-03
RMM: 7 -0.486821881141E-01 -0.11869E-03 -0.90588E-06 23757 0.490E-04 0.879E-04
RMM: 8 -0.486738107746E-01 0.83773E-05 -0.90627E-06 24549 0.250E-04 0.439E-04
first order change of Fermi-energy 1.906694780079432E-003
force on displaced ion 94 direction 3 : -7.454 -2.754 -35.254
Born effective charge ion 94 direction 3 : 0.365 -0.098 -1.008
Linear response progress:
Degree of freedom: 283/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.723145009138E-01 -0.72315E-01 0.15623E-01 26267 0.268E-01
RMM: 2 -0.692663030536E-01 0.30482E-02 -0.50132E-03 21394 0.538E-02 0.228E-01
RMM: 3 -0.578158284115E-01 0.11450E-01 -0.19736E-03 21497 0.273E-02 0.110E-01
RMM: 4 -0.475784609120E-01 0.10237E-01 -0.14784E-03 22257 0.219E-02 0.191E-02
RMM: 5 -0.488573208288E-01 -0.12789E-02 -0.42976E-05 22481 0.490E-03 0.640E-03
RMM: 6 -0.485035769650E-01 0.35374E-03 -0.44409E-06 23206 0.113E-03 0.186E-03
RMM: 7 -0.486443036424E-01 -0.14073E-03 -0.20291E-06 23690 0.486E-04 0.828E-04
RMM: 8 -0.486254737346E-01 0.18830E-04 -0.12846E-06 25044 0.204E-04 0.344E-04
RMM: 9 -0.485997279785E-01 0.25746E-04 -0.15375E-06 26130 0.152E-04 0.159E-04
RMM: 10 -0.486094382460E-01 -0.97103E-05 -0.14171E-06 26961 0.128E-04 0.893E-05
first order change of Fermi-energy 3.141050826155345E-002
force on displaced ion 95 direction 1 : -42.489 -1.251 -1.455
Born effective charge ion 95 direction 1 : -0.869 -0.125 0.100
Linear response progress:
Degree of freedom: 284/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.761095164677E-01 -0.76110E-01 0.69470E-02 28043 0.254E-01
RMM: 2 -0.703074966758E-01 0.58020E-02 -0.66022E-03 21385 0.589E-02 0.204E-01
RMM: 3 -0.596499355468E-01 0.10658E-01 -0.17427E-03 22214 0.260E-02 0.104E-01
RMM: 4 -0.500455636426E-01 0.96044E-02 -0.12950E-03 22674 0.207E-02 0.235E-02
RMM: 5 -0.509850988246E-01 -0.93954E-03 -0.63042E-05 22657 0.523E-03 0.667E-03
RMM: 6 -0.507633311177E-01 0.22177E-03 -0.16766E-05 23443 0.122E-03 0.313E-03
RMM: 7 -0.509291867867E-01 -0.16586E-03 -0.15991E-05 23612 0.730E-04 0.139E-03
RMM: 8 -0.509348754565E-01 -0.56887E-05 -0.16345E-05 24403 0.377E-04 0.795E-04
first order change of Fermi-energy -6.900869029741741E-002
force on displaced ion 95 direction 2 : -1.250 -30.144 -3.766
Born effective charge ion 95 direction 2 : -0.105 -1.059 0.481
Linear response progress:
Degree of freedom: 285/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.765807617952E-01 -0.76581E-01 0.53510E-02 27241 0.248E-01
RMM: 2 -0.698663183502E-01 0.67144E-02 -0.60281E-03 21299 0.559E-02 0.207E-01
RMM: 3 -0.590444542164E-01 0.10822E-01 -0.17456E-03 21667 0.260E-02 0.105E-01
RMM: 4 -0.493567519375E-01 0.96877E-02 -0.12835E-03 22652 0.206E-02 0.234E-02
RMM: 5 -0.502244558082E-01 -0.86770E-03 -0.39458E-05 22641 0.461E-03 0.697E-03
RMM: 6 -0.500847211632E-01 0.13973E-03 -0.23727E-06 23348 0.110E-03 0.287E-03
RMM: 7 -0.502846975183E-01 -0.19998E-03 -0.25384E-07 23591 0.605E-04 0.105E-03
RMM: 8 -0.502704041137E-01 0.14293E-04 0.39146E-07 24366 0.323E-04 0.593E-04
RMM: 9 -0.502812723681E-01 -0.10868E-04 0.70367E-07 25546 0.196E-04 0.313E-04
RMM: 10 -0.502901726176E-01 -0.89002E-05 0.51300E-07 25419 0.196E-04 0.132E-04
first order change of Fermi-energy 5.784613601068633E-002
force on displaced ion 95 direction 3 : -1.455 -3.759 -29.983
Born effective charge ion 95 direction 3 : 0.108 0.474 -1.174
Linear response progress:
Degree of freedom: 286/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.773201738990E-01 -0.77320E-01 0.55709E-02 28491 0.240E-01
RMM: 2 -0.705570838451E-01 0.67631E-02 -0.68065E-03 21697 0.576E-02 0.203E-01
RMM: 3 -0.598874762438E-01 0.10670E-01 -0.16797E-03 22280 0.259E-02 0.105E-01
RMM: 4 -0.501998547832E-01 0.96876E-02 -0.12624E-03 22771 0.208E-02 0.236E-02
RMM: 5 -0.510889264028E-01 -0.88907E-03 0.23450E-05 22851 0.484E-03 0.721E-03
RMM: 6 -0.510115416235E-01 0.77385E-04 0.67048E-05 23523 0.108E-03 0.280E-03
RMM: 7 -0.511987335254E-01 -0.18719E-03 0.73755E-05 23812 0.620E-04 0.106E-03
RMM: 8 -0.511945669961E-01 0.41665E-05 0.80092E-05 24779 0.325E-04 0.546E-04
first order change of Fermi-energy 1.634898208534019E-002
force on displaced ion 96 direction 1 : -28.558 -0.784 -1.900
Born effective charge ion 96 direction 1 : -1.286 0.095 0.248
Linear response progress:
Degree of freedom: 287/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.723284844608E-01 -0.72328E-01 0.13924E-01 26211 0.254E-01
RMM: 2 -0.685726736832E-01 0.37558E-02 -0.55621E-03 21652 0.535E-02 0.224E-01
RMM: 3 -0.574056518771E-01 0.11167E-01 -0.19159E-03 22138 0.265E-02 0.110E-01
RMM: 4 -0.471947236744E-01 0.10211E-01 -0.15626E-03 22540 0.218E-02 0.195E-02
RMM: 5 -0.484231510293E-01 -0.12284E-02 -0.49399E-05 22673 0.468E-03 0.808E-03
RMM: 6 -0.483438890238E-01 0.79262E-04 -0.19231E-05 23335 0.106E-03 0.193E-03
RMM: 7 -0.484054452349E-01 -0.61556E-04 -0.20317E-05 23923 0.446E-04 0.927E-04
RMM: 8 -0.484249823121E-01 -0.19537E-04 -0.20306E-05 24746 0.219E-04 0.465E-04
RMM: 9 -0.483920902564E-01 0.32892E-04 -0.21574E-05 25175 0.179E-04 0.189E-04
RMM: 10 -0.484050348881E-01 -0.12945E-04 -0.25170E-05 26723 0.131E-04 0.130E-04
RMM: 11 -0.483989482260E-01 0.60867E-05 -0.26701E-05 27404 0.118E-04 0.488E-05
first order change of Fermi-energy -1.207123487190209E-003
force on displaced ion 96 direction 2 : -0.784 -40.454 3.405
Born effective charge ion 96 direction 2 : 0.183 -0.589 -0.039
Linear response progress:
Degree of freedom: 288/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.774047470218E-01 -0.77405E-01 0.70588E-02 27338 0.252E-01
RMM: 2 -0.702787478222E-01 0.71260E-02 -0.81540E-03 21780 0.612E-02 0.211E-01
RMM: 3 -0.595193956013E-01 0.10759E-01 -0.18372E-03 22475 0.263E-02 0.105E-01
RMM: 4 -0.496444198094E-01 0.98750E-02 -0.13313E-03 22701 0.208E-02 0.217E-02
RMM: 5 -0.505514406152E-01 -0.90702E-03 -0.15957E-05 22764 0.490E-03 0.674E-03
RMM: 6 -0.504220553452E-01 0.12939E-03 0.22763E-05 23453 0.108E-03 0.275E-03
RMM: 7 -0.505964208892E-01 -0.17437E-03 0.24414E-05 23718 0.591E-04 0.102E-03
RMM: 8 -0.505844126342E-01 0.12008E-04 0.26442E-05 24813 0.245E-04 0.497E-04
RMM: 9 -0.505883835442E-01 -0.39709E-05 0.25216E-05 25689 0.172E-04 0.216E-04
first order change of Fermi-energy 4.583512339161322E-002
force on displaced ion 96 direction 3 : -1.895 3.405 -35.208
Born effective charge ion 96 direction 3 : 0.143 -0.010 -0.936
Linear response progress:
Degree of freedom: 289/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.746211879111E-01 -0.74621E-01 0.10386E-01 27996 0.240E-01
RMM: 2 -0.697894042043E-01 0.48318E-02 -0.63706E-03 21607 0.551E-02 0.218E-01
RMM: 3 -0.585701507200E-01 0.11219E-01 -0.18403E-03 22231 0.252E-02 0.109E-01
RMM: 4 -0.483225381975E-01 0.10248E-01 -0.14297E-03 22661 0.204E-02 0.211E-02
RMM: 5 -0.493052494638E-01 -0.98271E-03 -0.36520E-05 22741 0.453E-03 0.789E-03
RMM: 6 -0.493365035195E-01 -0.31254E-04 -0.62380E-06 23437 0.103E-03 0.246E-03
RMM: 7 -0.494210161858E-01 -0.84513E-04 -0.53903E-06 24069 0.439E-04 0.101E-03
RMM: 8 -0.494472242060E-01 -0.26208E-04 -0.59105E-06 24527 0.288E-04 0.475E-04
RMM: 9 -0.494286741249E-01 0.18550E-04 -0.69534E-06 25605 0.188E-04 0.269E-04
RMM: 10 -0.494341985813E-01 -0.55245E-05 -0.74953E-06 25696 0.177E-04 0.125E-04
first order change of Fermi-energy 4.160793911334171E-003
force on displaced ion 97 direction 1 : -35.706 -4.515 -6.177
Born effective charge ion 97 direction 1 : -0.891 -0.002 0.394
Linear response progress:
Degree of freedom: 290/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.746266231598E-01 -0.74627E-01 0.10305E-01 26200 0.239E-01
RMM: 2 -0.692594525518E-01 0.53672E-02 -0.67001E-03 21147 0.534E-02 0.220E-01
RMM: 3 -0.583713304545E-01 0.10888E-01 -0.19304E-03 22288 0.247E-02 0.107E-01
RMM: 4 -0.485208104906E-01 0.98505E-02 -0.13636E-03 22487 0.193E-02 0.201E-02
RMM: 5 -0.493881686588E-01 -0.86736E-03 -0.33114E-05 22738 0.420E-03 0.731E-03
RMM: 6 -0.493893505006E-01 -0.11818E-05 -0.19098E-06 23434 0.940E-04 0.268E-03
first order change of Fermi-energy -5.810058648296756E-002
force on displaced ion 97 direction 2 : -4.532 -37.152 -0.151
Born effective charge ion 97 direction 2 : 0.097 -0.632 -0.086
Linear response progress:
Degree of freedom: 291/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.780316754915E-01 -0.78032E-01 0.75206E-02 28389 0.231E-01
RMM: 2 -0.714305272071E-01 0.66011E-02 -0.72420E-03 21466 0.555E-02 0.211E-01
RMM: 3 -0.606587271765E-01 0.10772E-01 -0.19075E-03 22525 0.249E-02 0.108E-01
RMM: 4 -0.509652432195E-01 0.96935E-02 -0.13021E-03 22768 0.193E-02 0.242E-02
RMM: 5 -0.516117986451E-01 -0.64656E-03 -0.32674E-05 22831 0.437E-03 0.728E-03
RMM: 6 -0.515920673274E-01 0.19731E-04 -0.91889E-08 23626 0.971E-04 0.282E-03
RMM: 7 -0.517413809351E-01 -0.14931E-03 0.16308E-06 23909 0.586E-04 0.112E-03
RMM: 8 -0.517483217876E-01 -0.69409E-05 0.26753E-06 24844 0.298E-04 0.602E-04
first order change of Fermi-energy -4.230429052282103E-003
force on displaced ion 97 direction 3 : -6.176 -0.144 -33.089
Born effective charge ion 97 direction 3 : 0.296 0.060 -1.169
Linear response progress:
Degree of freedom: 292/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.753148566568E-01 -0.75315E-01 0.14382E-01 28693 0.227E-01
RMM: 2 -0.714906163424E-01 0.38242E-02 -0.59159E-03 20814 0.502E-02 0.232E-01
RMM: 3 -0.609327255837E-01 0.10558E-01 -0.17944E-03 21374 0.221E-02 0.116E-01
RMM: 4 -0.501306399696E-01 0.10802E-01 -0.15877E-03 22146 0.190E-02 0.185E-02
RMM: 5 -0.517066602631E-01 -0.15760E-02 -0.54669E-05 22213 0.443E-03 0.585E-03
RMM: 6 -0.512775309481E-01 0.42913E-03 0.54145E-06 23333 0.102E-03 0.191E-03
RMM: 7 -0.513353171223E-01 -0.57786E-04 0.10906E-06 23693 0.458E-04 0.843E-04
RMM: 8 -0.513356395816E-01 -0.32246E-06 -0.46108E-06 24978 0.230E-04 0.392E-04
first order change of Fermi-energy -2.686296624019868E-002
force on displaced ion 98 direction 1 : -46.799 3.327 1.487
Born effective charge ion 98 direction 1 : -0.394 0.024 0.099
Linear response progress:
Degree of freedom: 293/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.782207922389E-01 -0.78221E-01 0.76651E-02 28314 0.223E-01
RMM: 2 -0.718297285201E-01 0.63911E-02 -0.68999E-03 21111 0.517E-02 0.218E-01
RMM: 3 -0.616417657735E-01 0.10188E-01 -0.17315E-03 21697 0.216E-02 0.113E-01
RMM: 4 -0.514341238038E-01 0.10208E-01 -0.15171E-03 22418 0.185E-02 0.221E-02
RMM: 5 -0.524176519292E-01 -0.98353E-03 -0.50394E-05 22576 0.400E-03 0.658E-03
RMM: 6 -0.524193188350E-01 -0.16669E-05 -0.16491E-05 23353 0.900E-04 0.283E-03
first order change of Fermi-energy -6.230620410908605E-002
force on displaced ion 98 direction 2 : 3.354 -37.908 2.317
Born effective charge ion 98 direction 2 : -0.103 -0.672 -0.053
Linear response progress:
Degree of freedom: 294/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.758307728525E-01 -0.75831E-01 0.14005E-01 27512 0.230E-01
RMM: 2 -0.719305243696E-01 0.39002E-02 -0.63062E-03 20805 0.506E-02 0.232E-01
RMM: 3 -0.611758133557E-01 0.10755E-01 -0.14369E-03 21236 0.222E-02 0.116E-01
RMM: 4 -0.502725667707E-01 0.10903E-01 -0.13725E-03 22107 0.191E-02 0.182E-02
RMM: 5 -0.519325980379E-01 -0.16600E-02 -0.63454E-05 22209 0.447E-03 0.608E-03
RMM: 6 -0.513976773450E-01 0.53492E-03 0.56920E-06 23273 0.116E-03 0.177E-03
RMM: 7 -0.515195651963E-01 -0.12189E-03 -0.73773E-06 23706 0.473E-04 0.760E-04
RMM: 8 -0.515028486619E-01 0.16717E-04 -0.51850E-06 24901 0.232E-04 0.349E-04
RMM: 9 -0.515086680681E-01 -0.58194E-05 -0.43711E-06 25589 0.186E-04 0.147E-04
first order change of Fermi-energy -3.438801589554785E-002
force on displaced ion 98 direction 3 : 1.484 2.300 -47.455
Born effective charge ion 98 direction 3 : 0.060 -0.067 -0.420
Linear response progress:
Degree of freedom: 295/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.774968968521E-01 -0.77497E-01 0.85742E-02 29156 0.251E-01
RMM: 2 -0.720385471477E-01 0.54583E-02 -0.66072E-03 21512 0.581E-02 0.216E-01
RMM: 3 -0.602679432505E-01 0.11771E-01 -0.20760E-03 22268 0.278E-02 0.109E-01
RMM: 4 -0.498582885121E-01 0.10410E-01 -0.14589E-03 22465 0.218E-02 0.233E-02
RMM: 5 -0.508053863196E-01 -0.94710E-03 -0.44700E-05 22689 0.506E-03 0.702E-03
RMM: 6 -0.507135149526E-01 0.91871E-04 -0.18484E-06 23464 0.111E-03 0.292E-03
RMM: 7 -0.508542276735E-01 -0.14071E-03 0.63722E-08 23580 0.638E-04 0.105E-03
RMM: 8 -0.508595672825E-01 -0.53396E-05 0.77724E-07 24371 0.357E-04 0.628E-04
first order change of Fermi-energy -1.408718326674219E-002
force on displaced ion 99 direction 1 : -34.439 -3.379 -7.200
Born effective charge ion 99 direction 1 : -1.184 0.139 0.247
Linear response progress:
Degree of freedom: 296/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.759782659277E-01 -0.75978E-01 0.58649E-02 26860 0.254E-01
RMM: 2 -0.679558255533E-01 0.80224E-02 -0.75552E-03 20985 0.600E-02 0.212E-01
RMM: 3 -0.576337297053E-01 0.10322E-01 -0.18767E-03 22048 0.259E-02 0.104E-01
RMM: 4 -0.480956196569E-01 0.95381E-02 -0.13485E-03 22395 0.205E-02 0.214E-02
RMM: 5 -0.490201904703E-01 -0.92457E-03 -0.40735E-05 22633 0.459E-03 0.639E-03
RMM: 6 -0.488810949897E-01 0.13910E-03 -0.60116E-06 23391 0.113E-03 0.305E-03
RMM: 7 -0.491153993250E-01 -0.23430E-03 -0.18255E-06 23342 0.625E-04 0.850E-04
RMM: 8 -0.490597564522E-01 0.55643E-04 -0.10694E-06 24884 0.249E-04 0.437E-04
RMM: 9 -0.490923003121E-01 -0.32544E-04 -0.68455E-07 25253 0.186E-04 0.202E-04
RMM: 10 -0.490908631640E-01 0.14371E-05 -0.10291E-06 26571 0.155E-04 0.133E-04
first order change of Fermi-energy 1.147317345548404E-002
force on displaced ion 99 direction 2 : -3.387 -34.245 -1.646
Born effective charge ion 99 direction 2 : 0.059 -0.651 -0.094
Linear response progress:
Degree of freedom: 297/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.735959074450E-01 -0.73596E-01 0.10017E-01 27550 0.257E-01
RMM: 2 -0.688959728356E-01 0.46999E-02 -0.53116E-03 21245 0.548E-02 0.215E-01
RMM: 3 -0.579811687310E-01 0.10915E-01 -0.18654E-03 21951 0.265E-02 0.107E-01
RMM: 4 -0.480394913454E-01 0.99417E-02 -0.14842E-03 22384 0.218E-02 0.213E-02
RMM: 5 -0.494263902539E-01 -0.13869E-02 -0.84405E-05 22439 0.528E-03 0.674E-03
RMM: 6 -0.490585281093E-01 0.36786E-03 -0.44270E-05 23347 0.132E-03 0.265E-03
RMM: 7 -0.492299971075E-01 -0.17147E-03 -0.46099E-05 23701 0.606E-04 0.103E-03
RMM: 8 -0.492250068667E-01 0.49902E-05 -0.48520E-05 24912 0.268E-04 0.525E-04
first order change of Fermi-energy -8.988696484096836E-003
force on displaced ion 99 direction 3 : -7.204 -1.641 -34.462
Born effective charge ion 99 direction 3 : 0.511 -0.190 -0.901
Linear response progress:
Degree of freedom: 298/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.770139937938E-01 -0.77014E-01 0.93999E-02 29168 0.255E-01
RMM: 2 -0.714974640848E-01 0.55165E-02 -0.56046E-03 21389 0.569E-02 0.216E-01
RMM: 3 -0.599265729354E-01 0.11571E-01 -0.20578E-03 22364 0.279E-02 0.109E-01
RMM: 4 -0.497125531172E-01 0.10214E-01 -0.14098E-03 22576 0.218E-02 0.229E-02
RMM: 5 -0.505657106870E-01 -0.85316E-03 -0.40924E-05 22724 0.499E-03 0.727E-03
RMM: 6 -0.505162219372E-01 0.49489E-04 -0.58358E-06 23584 0.112E-03 0.276E-03
RMM: 7 -0.506187762053E-01 -0.10255E-03 -0.54344E-06 23858 0.622E-04 0.968E-04
RMM: 8 -0.506320799947E-01 -0.13304E-04 -0.46934E-06 24613 0.341E-04 0.612E-04
RMM: 9 -0.506184061767E-01 0.13674E-04 -0.51969E-06 25084 0.267E-04 0.287E-04
RMM: 10 -0.506260967336E-01 -0.76906E-05 -0.52823E-06 26710 0.195E-04 0.145E-04
first order change of Fermi-energy -1.970538745426631E-002
force on displaced ion 100 direction 1 : -34.933 -0.518 8.645
Born effective charge ion 100 direction 1 : -1.238 -0.057 -0.396
Linear response progress:
Degree of freedom: 299/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.781152344852E-01 -0.78115E-01 0.25656E-02 27531 0.258E-01
RMM: 2 -0.678155201868E-01 0.10300E-01 -0.79068E-03 21216 0.619E-02 0.205E-01
RMM: 3 -0.578750921282E-01 0.99404E-02 -0.17595E-03 22374 0.257E-02 0.102E-01
RMM: 4 -0.486158856831E-01 0.92592E-02 -0.12667E-03 22621 0.202E-02 0.215E-02
RMM: 5 -0.494344070039E-01 -0.81852E-03 -0.45324E-05 22669 0.481E-03 0.640E-03
RMM: 6 -0.493001921030E-01 0.13421E-03 -0.51048E-06 23355 0.120E-03 0.302E-03
RMM: 7 -0.495301896456E-01 -0.23000E-03 -0.29060E-06 23490 0.665E-04 0.890E-04
RMM: 8 -0.494867503098E-01 0.43439E-04 -0.21179E-06 24868 0.230E-04 0.457E-04
RMM: 9 -0.495078916495E-01 -0.21141E-04 -0.19854E-06 25075 0.184E-04 0.203E-04
RMM: 10 -0.495028310919E-01 0.50606E-05 -0.21490E-06 26704 0.143E-04 0.117E-04
first order change of Fermi-energy 2.247290332069163E-003
force on displaced ion 100 direction 2 : -0.518 -33.322 -1.196
Born effective charge ion 100 direction 2 : -0.032 -0.681 0.006
Linear response progress:
Degree of freedom: 300/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.737535242656E-01 -0.73754E-01 0.10650E-01 28070 0.256E-01
RMM: 2 -0.693484504620E-01 0.44051E-02 -0.52739E-03 21485 0.550E-02 0.215E-01
RMM: 3 -0.584774680580E-01 0.10871E-01 -0.18943E-03 22355 0.268E-02 0.107E-01
RMM: 4 -0.484934257938E-01 0.99840E-02 -0.14895E-03 22477 0.218E-02 0.207E-02
RMM: 5 -0.497920710700E-01 -0.12986E-02 -0.73296E-05 22586 0.527E-03 0.638E-03
RMM: 6 -0.495358672121E-01 0.25620E-03 -0.37530E-05 23527 0.116E-03 0.242E-03
RMM: 7 -0.496419579883E-01 -0.10609E-03 -0.38969E-05 23945 0.568E-04 0.871E-04
RMM: 8 -0.496601519129E-01 -0.18194E-04 -0.42727E-05 24917 0.298E-04 0.459E-04
RMM: 9 -0.496527463695E-01 0.74055E-05 -0.48208E-05 26104 0.209E-04 0.229E-04
first order change of Fermi-energy 1.129021847223188E-002
force on displaced ion 100 direction 3 : 8.643 -1.196 -35.013
Born effective charge ion 100 direction 3 : -0.506 -0.061 -1.015
Linear response progress:
Degree of freedom: 301/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.757605496227E-01 -0.75761E-01 0.11581E-01 28659 0.252E-01
RMM: 2 -0.711366277150E-01 0.46239E-02 -0.63172E-03 21570 0.556E-02 0.222E-01
RMM: 3 -0.595278321456E-01 0.11609E-01 -0.21706E-03 22341 0.275E-02 0.110E-01
RMM: 4 -0.490572796593E-01 0.10471E-01 -0.15953E-03 22478 0.219E-02 0.216E-02
RMM: 5 -0.501115100106E-01 -0.10542E-02 -0.43227E-05 22526 0.483E-03 0.762E-03
RMM: 6 -0.500162955927E-01 0.95214E-04 -0.66923E-06 23403 0.110E-03 0.239E-03
RMM: 7 -0.501178745945E-01 -0.10158E-03 -0.46846E-06 23865 0.500E-04 0.964E-04
RMM: 8 -0.501306393513E-01 -0.12765E-04 -0.44298E-06 24549 0.310E-04 0.497E-04
RMM: 9 -0.501123579499E-01 0.18281E-04 -0.44905E-06 25960 0.197E-04 0.274E-04
RMM: 10 -0.501184489252E-01 -0.60910E-05 -0.45974E-06 26083 0.179E-04 0.122E-04
first order change of Fermi-energy -0.230252777055484
force on displaced ion 101 direction 1 : -38.844 4.234 -7.104
Born effective charge ion 101 direction 1 : -0.965 -0.130 0.296
Linear response progress:
Degree of freedom: 302/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.758772819326E-01 -0.75877E-01 0.45461E-02 27140 0.243E-01
RMM: 2 -0.680425792305E-01 0.78347E-02 -0.73492E-03 21446 0.562E-02 0.206E-01
RMM: 3 -0.580092142938E-01 0.10033E-01 -0.18273E-03 22294 0.251E-02 0.103E-01
RMM: 4 -0.485549129129E-01 0.94543E-02 -0.13902E-03 22726 0.204E-02 0.212E-02
RMM: 5 -0.496027871142E-01 -0.10479E-02 -0.44590E-05 22610 0.485E-03 0.651E-03
RMM: 6 -0.494393980346E-01 0.16339E-03 -0.46407E-06 23370 0.112E-03 0.306E-03
RMM: 7 -0.496201723485E-01 -0.18077E-03 -0.21643E-06 23548 0.685E-04 0.112E-03
RMM: 8 -0.495928260019E-01 0.27346E-04 -0.91839E-07 24943 0.271E-04 0.556E-04
RMM: 9 -0.496089982309E-01 -0.16172E-04 -0.99755E-07 25275 0.206E-04 0.237E-04
RMM: 10 -0.496085677868E-01 0.43044E-06 -0.10401E-06 27198 0.154E-04 0.129E-04
first order change of Fermi-energy 8.201788368273899E-002
force on displaced ion 101 direction 2 : 4.233 -31.772 -2.935
Born effective charge ion 101 direction 2 : -0.228 -0.819 0.238
Linear response progress:
Degree of freedom: 303/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.748533427335E-01 -0.74853E-01 0.82523E-02 28271 0.242E-01
RMM: 2 -0.696232503993E-01 0.52301E-02 -0.65280E-03 21626 0.553E-02 0.212E-01
RMM: 3 -0.587748163715E-01 0.10848E-01 -0.19166E-03 22452 0.261E-02 0.107E-01
RMM: 4 -0.487854987802E-01 0.99893E-02 -0.15342E-03 22666 0.216E-02 0.218E-02
RMM: 5 -0.500730056637E-01 -0.12875E-02 -0.15642E-05 22709 0.514E-03 0.687E-03
RMM: 6 -0.499356987893E-01 0.13731E-03 0.31955E-05 23496 0.105E-03 0.260E-03
RMM: 7 -0.499969562091E-01 -0.61257E-04 0.39738E-05 23825 0.544E-04 0.106E-03
RMM: 8 -0.500326234927E-01 -0.35667E-04 0.44553E-05 24530 0.299E-04 0.567E-04
RMM: 9 -0.500333065438E-01 -0.68305E-06 0.48703E-05 25244 0.226E-04 0.317E-04
first order change of Fermi-energy 0.324233599313672
force on displaced ion 101 direction 3 : -7.101 -2.931 -32.534
Born effective charge ion 101 direction 3 : 0.389 0.129 -0.992
Linear response progress:
Degree of freedom: 304/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.779016957390E-01 -0.77902E-01 0.96099E-02 27802 0.230E-01
RMM: 2 -0.714204680651E-01 0.64812E-02 -0.68159E-03 20950 0.524E-02 0.226E-01
RMM: 3 -0.611805700423E-01 0.10240E-01 -0.19169E-03 21513 0.235E-02 0.116E-01
RMM: 4 -0.506614054270E-01 0.10519E-01 -0.17511E-03 22196 0.207E-02 0.208E-02
RMM: 5 -0.520139067699E-01 -0.13525E-02 -0.47196E-05 22465 0.471E-03 0.667E-03
RMM: 6 -0.518632689068E-01 0.15064E-03 -0.18856E-05 23425 0.946E-04 0.241E-03
RMM: 7 -0.519035307354E-01 -0.40262E-04 -0.24873E-05 23899 0.505E-04 0.995E-04
RMM: 8 -0.519385342002E-01 -0.35003E-04 -0.30557E-05 24823 0.271E-04 0.471E-04
RMM: 9 -0.519376669232E-01 0.86728E-06 -0.40520E-05 25638 0.207E-04 0.223E-04
first order change of Fermi-energy 7.992319131090997E-002
force on displaced ion 102 direction 1 : -41.913 -1.120 4.544
Born effective charge ion 102 direction 1 : -0.645 0.018 -0.215
Linear response progress:
Degree of freedom: 305/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.753583967171E-01 -0.75358E-01 0.14992E-01 27071 0.245E-01
RMM: 2 -0.706739674308E-01 0.46844E-02 -0.62537E-03 20797 0.535E-02 0.234E-01
RMM: 3 -0.603948058316E-01 0.10279E-01 -0.20481E-03 21428 0.241E-02 0.118E-01
RMM: 4 -0.496019518558E-01 0.10793E-01 -0.19198E-03 22174 0.213E-02 0.179E-02
RMM: 5 -0.509158256313E-01 -0.13139E-02 -0.30527E-05 22377 0.429E-03 0.751E-03
RMM: 6 -0.508077093694E-01 0.10812E-03 -0.93918E-07 23419 0.918E-04 0.158E-03
RMM: 7 -0.508877943493E-01 -0.80085E-04 0.60439E-07 24397 0.407E-04 0.765E-04
RMM: 8 -0.508617661749E-01 0.26028E-04 0.21539E-06 25100 0.277E-04 0.334E-04
RMM: 9 -0.508441801764E-01 0.17586E-04 0.25874E-06 27101 0.201E-04 0.192E-04
RMM: 10 -0.508565392215E-01 -0.12359E-04 0.23759E-06 27253 0.188E-04 0.109E-04
RMM: 11 -0.508473093852E-01 0.92298E-05 0.23345E-06 28653 0.167E-04 0.457E-05
first order change of Fermi-energy 1.789661177942214E-003
force on displaced ion 102 direction 2 : -1.120 -48.397 -1.120
Born effective charge ion 102 direction 2 : 0.103 -0.522 0.055
Linear response progress:
Degree of freedom: 306/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.777184823890E-01 -0.77718E-01 0.11208E-01 28696 0.240E-01
RMM: 2 -0.713368917507E-01 0.63816E-02 -0.62809E-03 20786 0.548E-02 0.230E-01
RMM: 3 -0.610708961540E-01 0.10266E-01 -0.19548E-03 21343 0.239E-02 0.117E-01
RMM: 4 -0.504396396249E-01 0.10631E-01 -0.17134E-03 21887 0.206E-02 0.190E-02
RMM: 5 -0.515977781220E-01 -0.11581E-02 -0.32576E-05 22451 0.418E-03 0.732E-03
RMM: 6 -0.516429194281E-01 -0.45141E-04 -0.27531E-06 23375 0.924E-04 0.211E-03
RMM: 7 -0.516729742845E-01 -0.30055E-04 -0.17034E-06 24220 0.420E-04 0.862E-04
RMM: 8 -0.516998018955E-01 -0.26828E-04 -0.11652E-06 25068 0.271E-04 0.424E-04
RMM: 9 -0.516820202354E-01 0.17782E-04 -0.89129E-07 26277 0.194E-04 0.222E-04
RMM: 10 -0.516875732255E-01 -0.55530E-05 -0.11715E-06 26678 0.181E-04 0.123E-04
first order change of Fermi-energy 7.219909575509331E-002
force on displaced ion 102 direction 3 : 4.542 -1.120 -44.853
Born effective charge ion 102 direction 3 : -0.229 0.007 -0.562
Linear response progress:
Degree of freedom: 307/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.784141020752E-01 -0.78414E-01 0.79817E-02 28314 0.226E-01
RMM: 2 -0.712870483806E-01 0.71271E-02 -0.73811E-03 21072 0.535E-02 0.221E-01
RMM: 3 -0.612117159168E-01 0.10075E-01 -0.18068E-03 21827 0.229E-02 0.114E-01
RMM: 4 -0.506933955061E-01 0.10518E-01 -0.17592E-03 22303 0.203E-02 0.202E-02
RMM: 5 -0.518636027799E-01 -0.11702E-02 -0.24875E-05 22471 0.412E-03 0.824E-03
RMM: 6 -0.520320864431E-01 -0.16848E-03 0.28332E-06 23149 0.112E-03 0.239E-03
RMM: 7 -0.520172123470E-01 0.14874E-04 0.45307E-06 23746 0.519E-04 0.110E-03
RMM: 8 -0.520761779150E-01 -0.58966E-04 0.56276E-06 24086 0.319E-04 0.482E-04
RMM: 9 -0.520736696550E-01 0.25083E-05 0.56819E-06 25416 0.201E-04 0.266E-04
first order change of Fermi-energy 2.013036680789670E-002
force on displaced ion 103 direction 1 : -40.845 1.707 -4.904
Born effective charge ion 103 direction 1 : -0.618 -0.024 0.090
Linear response progress:
Degree of freedom: 308/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.763922597069E-01 -0.76392E-01 0.13204E-01 27841 0.233E-01
RMM: 2 -0.704887755847E-01 0.59035E-02 -0.62972E-03 20751 0.522E-02 0.234E-01
RMM: 3 -0.602127074045E-01 0.10276E-01 -0.20392E-03 21435 0.236E-02 0.119E-01
RMM: 4 -0.493260855618E-01 0.10887E-01 -0.19700E-03 22070 0.209E-02 0.182E-02
RMM: 5 -0.508872241967E-01 -0.15611E-02 -0.36515E-05 22281 0.448E-03 0.742E-03
RMM: 6 -0.505943777533E-01 0.29285E-03 -0.36554E-06 23245 0.104E-03 0.162E-03
RMM: 7 -0.507232179365E-01 -0.12884E-03 -0.31125E-07 23981 0.407E-04 0.815E-04
RMM: 8 -0.507118389147E-01 0.11379E-04 -0.10988E-07 24346 0.294E-04 0.308E-04
RMM: 9 -0.507015212713E-01 0.10318E-04 0.10453E-07 26232 0.181E-04 0.180E-04
RMM: 10 -0.507030413729E-01 -0.15201E-05 0.22266E-08 26239 0.173E-04 0.867E-05
first order change of Fermi-energy 4.774069672966452E-002
force on displaced ion 103 direction 2 : 1.704 -47.967 -1.289
Born effective charge ion 103 direction 2 : -0.101 -0.391 0.017
Linear response progress:
Degree of freedom: 309/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.777199219422E-01 -0.77720E-01 0.11134E-01 28539 0.234E-01
RMM: 2 -0.714365981705E-01 0.62833E-02 -0.71443E-03 20965 0.547E-02 0.230E-01
RMM: 3 -0.610897042353E-01 0.10347E-01 -0.19084E-03 21370 0.238E-02 0.117E-01
RMM: 4 -0.502850828677E-01 0.10805E-01 -0.18013E-03 21929 0.207E-02 0.193E-02
RMM: 5 -0.515986123614E-01 -0.13135E-02 -0.36068E-05 22273 0.430E-03 0.737E-03
RMM: 6 -0.515403284885E-01 0.58284E-04 -0.17982E-06 23134 0.901E-04 0.196E-03
RMM: 7 -0.515884671534E-01 -0.48139E-04 -0.65680E-07 23871 0.393E-04 0.880E-04
RMM: 8 -0.516072130326E-01 -0.18746E-04 -0.39496E-07 24398 0.251E-04 0.407E-04
RMM: 9 -0.515946622677E-01 0.12551E-04 -0.23787E-07 25934 0.160E-04 0.209E-04
RMM: 10 -0.516000302614E-01 -0.53680E-05 -0.35818E-08 25881 0.157E-04 0.121E-04
first order change of Fermi-energy 3.125699388606407E-003
force on displaced ion 103 direction 3 : -4.903 -1.290 -45.710
Born effective charge ion 103 direction 3 : 0.075 0.066 -0.470
Linear response progress:
Degree of freedom: 310/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.765940342975E-01 -0.76594E-01 0.38280E-02 27120 0.258E-01
RMM: 2 -0.670666498341E-01 0.95274E-02 -0.77911E-03 21106 0.616E-02 0.207E-01
RMM: 3 -0.572344855248E-01 0.98322E-02 -0.17719E-03 22203 0.255E-02 0.102E-01
RMM: 4 -0.479554508605E-01 0.92790E-02 -0.13000E-03 22628 0.204E-02 0.209E-02
RMM: 5 -0.489085723264E-01 -0.95312E-03 -0.40111E-05 22723 0.480E-03 0.634E-03
RMM: 6 -0.487335278115E-01 0.17504E-03 -0.65058E-06 23337 0.123E-03 0.309E-03
RMM: 7 -0.489429158129E-01 -0.20939E-03 -0.15734E-06 23442 0.640E-04 0.955E-04
RMM: 8 -0.488998825054E-01 0.43033E-04 -0.24308E-07 25007 0.242E-04 0.455E-04
RMM: 9 -0.489262419604E-01 -0.26359E-04 -0.20550E-07 25277 0.187E-04 0.196E-04
RMM: 10 -0.489269269676E-01 -0.68501E-06 -0.47304E-07 27008 0.144E-04 0.113E-04
first order change of Fermi-energy -2.152044877187231E-002
force on displaced ion 104 direction 1 : -32.927 4.761 -1.734
Born effective charge ion 104 direction 1 : -0.626 -0.167 0.227
Linear response progress:
Degree of freedom: 311/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.761830846041E-01 -0.76183E-01 0.96219E-02 29006 0.262E-01
RMM: 2 -0.707174405166E-01 0.54656E-02 -0.61388E-03 21352 0.595E-02 0.216E-01
RMM: 3 -0.593869667281E-01 0.11330E-01 -0.19735E-03 22463 0.280E-02 0.108E-01
RMM: 4 -0.493477049249E-01 0.10039E-01 -0.13722E-03 22573 0.219E-02 0.227E-02
RMM: 5 -0.501114345710E-01 -0.76373E-03 -0.17082E-05 22826 0.490E-03 0.795E-03
RMM: 6 -0.501537747952E-01 -0.42340E-04 0.23197E-05 23403 0.115E-03 0.271E-03
RMM: 7 -0.502476908293E-01 -0.93916E-04 0.27878E-05 23857 0.534E-04 0.110E-03
RMM: 8 -0.502823492968E-01 -0.34658E-04 0.32130E-05 24413 0.322E-04 0.557E-04
RMM: 9 -0.502694449053E-01 0.12904E-04 0.31803E-05 25055 0.231E-04 0.299E-04
RMM: 10 -0.502781051413E-01 -0.86602E-05 0.31537E-05 26226 0.179E-04 0.128E-04
first order change of Fermi-energy -6.683151564879086E-004
force on displaced ion 104 direction 2 : 4.761 -35.116 -7.153
Born effective charge ion 104 direction 2 : 0.124 -1.026 0.372
Linear response progress:
Degree of freedom: 312/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.747078934502E-01 -0.74708E-01 0.99081E-02 27963 0.262E-01
RMM: 2 -0.695228631061E-01 0.51850E-02 -0.60102E-03 21118 0.578E-02 0.212E-01
RMM: 3 -0.589445561421E-01 0.10578E-01 -0.18057E-03 22335 0.266E-02 0.107E-01
RMM: 4 -0.491683567278E-01 0.97762E-02 -0.13593E-03 22583 0.214E-02 0.211E-02
RMM: 5 -0.502304488565E-01 -0.10621E-02 -0.43583E-05 22748 0.489E-03 0.665E-03
RMM: 6 -0.500312823473E-01 0.19917E-03 -0.52418E-06 23515 0.106E-03 0.249E-03
RMM: 7 -0.501797271276E-01 -0.14844E-03 -0.32261E-06 23957 0.547E-04 0.922E-04
RMM: 8 -0.501617024615E-01 0.18025E-04 -0.36366E-06 25117 0.267E-04 0.450E-04
RMM: 9 -0.501658739927E-01 -0.41715E-05 -0.51186E-06 26499 0.176E-04 0.247E-04
first order change of Fermi-energy 8.722821500911637E-003
force on displaced ion 104 direction 3 : -1.732 -7.155 -35.883
Born effective charge ion 104 direction 3 : 0.012 0.371 -0.952
Linear response progress:
Degree of freedom: 313/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.750956124853E-01 -0.75096E-01 0.38851E-02 27228 0.255E-01
RMM: 2 -0.663816189659E-01 0.87140E-02 -0.77304E-03 20933 0.598E-02 0.200E-01
RMM: 3 -0.568526677591E-01 0.95290E-02 -0.17759E-03 22271 0.250E-02 0.989E-02
RMM: 4 -0.484139651900E-01 0.84387E-02 -0.10131E-03 22515 0.178E-02 0.219E-02
RMM: 5 -0.484896899683E-01 -0.75725E-04 -0.32151E-05 22760 0.395E-03 0.736E-03
RMM: 6 -0.486381137161E-01 -0.14842E-03 -0.29873E-06 23230 0.999E-04 0.240E-03
RMM: 7 -0.488438190439E-01 -0.20571E-03 -0.17767E-06 23508 0.478E-04 0.752E-04
RMM: 8 -0.488182779539E-01 0.25541E-04 -0.12820E-06 24460 0.222E-04 0.328E-04
RMM: 9 -0.488330995767E-01 -0.14822E-04 -0.13636E-06 25498 0.150E-04 0.167E-04
RMM: 10 -0.488326263489E-01 0.47323E-06 -0.14841E-06 26424 0.124E-04 0.767E-05
first order change of Fermi-energy 2.563236025708293E-002
force on displaced ion 105 direction 1 : -31.476 -1.020 -1.023
Born effective charge ion 105 direction 1 : -0.636 0.113 0.126
Linear response progress:
Degree of freedom: 314/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.753663036166E-01 -0.75366E-01 0.90485E-02 29020 0.245E-01
RMM: 2 -0.706192539384E-01 0.47470E-02 -0.56175E-03 21436 0.548E-02 0.206E-01
RMM: 3 -0.595745344025E-01 0.11045E-01 -0.19621E-03 22315 0.262E-02 0.105E-01
RMM: 4 -0.497915198530E-01 0.97830E-02 -0.13413E-03 22563 0.203E-02 0.228E-02
RMM: 5 -0.506545567849E-01 -0.86304E-03 -0.43565E-05 22694 0.481E-03 0.715E-03
RMM: 6 -0.505180406933E-01 0.13652E-03 -0.37461E-06 23387 0.111E-03 0.281E-03
RMM: 7 -0.506257816336E-01 -0.10774E-03 -0.24557E-06 23586 0.608E-04 0.107E-03
RMM: 8 -0.506490259024E-01 -0.23244E-04 -0.14996E-06 24247 0.353E-04 0.657E-04
RMM: 9 -0.506349923747E-01 0.14034E-04 -0.10362E-06 24693 0.268E-04 0.324E-04
RMM: 10 -0.506436563060E-01 -0.86639E-05 -0.92224E-07 25841 0.189E-04 0.143E-04
first order change of Fermi-energy -3.165303748232651E-002
force on displaced ion 105 direction 2 : -1.019 -31.032 8.673
Born effective charge ion 105 direction 2 : 0.143 -1.276 -0.262
Linear response progress:
Degree of freedom: 315/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.709171640145E-01 -0.70917E-01 0.12037E-01 28228 0.254E-01
RMM: 2 -0.676332974908E-01 0.32839E-02 -0.56967E-03 21390 0.534E-02 0.210E-01
RMM: 3 -0.571502606621E-01 0.10483E-01 -0.17760E-03 22187 0.252E-02 0.104E-01
RMM: 4 -0.476015263963E-01 0.95487E-02 -0.13781E-03 22506 0.205E-02 0.200E-02
RMM: 5 -0.489457733754E-01 -0.13442E-02 -0.44954E-05 22564 0.501E-03 0.633E-03
RMM: 6 -0.485001483487E-01 0.44563E-03 -0.22545E-06 23226 0.133E-03 0.233E-03
RMM: 7 -0.487077088882E-01 -0.20756E-03 0.37743E-07 23547 0.615E-04 0.867E-04
RMM: 8 -0.487182257301E-01 -0.10517E-04 0.73919E-07 24352 0.301E-04 0.457E-04
RMM: 9 -0.487044917270E-01 0.13734E-04 0.18715E-07 26125 0.168E-04 0.244E-04
RMM: 10 -0.487031969752E-01 0.12948E-05 -0.11049E-06 25885 0.162E-04 0.113E-04
first order change of Fermi-energy -6.486411513960677E-002
force on displaced ion 105 direction 3 : -1.023 8.673 -34.796
Born effective charge ion 105 direction 3 : 0.245 -0.391 -1.070
Linear response progress:
Degree of freedom: 316/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.717359359564E-01 -0.71736E-01 0.12454E-01 28565 0.253E-01
RMM: 2 -0.684157744969E-01 0.33202E-02 -0.55671E-03 21371 0.538E-02 0.208E-01
RMM: 3 -0.578206976560E-01 0.10595E-01 -0.18112E-03 22341 0.253E-02 0.104E-01
RMM: 4 -0.482637373818E-01 0.95570E-02 -0.13077E-03 22423 0.199E-02 0.205E-02
RMM: 5 -0.492189396934E-01 -0.95520E-03 -0.39673E-05 22554 0.462E-03 0.689E-03
RMM: 6 -0.490562128669E-01 0.16273E-03 -0.25716E-06 23396 0.107E-03 0.240E-03
RMM: 7 -0.491683292273E-01 -0.11212E-03 -0.98333E-07 23743 0.522E-04 0.972E-04
RMM: 8 -0.491722923579E-01 -0.39631E-05 -0.36585E-07 24379 0.308E-04 0.517E-04
first order change of Fermi-energy -6.484239968795880E-004
force on displaced ion 106 direction 1 : -35.806 -0.927 -10.094
Born effective charge ion 106 direction 1 : -1.030 0.175 0.292
Linear response progress:
Degree of freedom: 317/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.754422573870E-01 -0.75442E-01 0.26812E-02 27108 0.250E-01
RMM: 2 -0.651420578869E-01 0.10300E-01 -0.75535E-03 20989 0.579E-02 0.195E-01
RMM: 3 -0.561303285863E-01 0.90117E-02 -0.16963E-03 22331 0.236E-02 0.974E-02
RMM: 4 -0.477961061477E-01 0.83342E-02 -0.10598E-03 22411 0.175E-02 0.202E-02
RMM: 5 -0.480884792264E-01 -0.29237E-03 -0.34202E-05 22764 0.401E-03 0.721E-03
RMM: 6 -0.481589142588E-01 -0.70435E-04 -0.35174E-06 23543 0.957E-04 0.290E-03
RMM: 7 -0.483823498530E-01 -0.22344E-03 -0.57586E-07 23836 0.551E-04 0.768E-04
RMM: 8 -0.483394348258E-01 0.42915E-04 -0.24812E-07 25234 0.242E-04 0.356E-04
RMM: 9 -0.483533358962E-01 -0.13901E-04 0.24354E-07 26044 0.182E-04 0.162E-04
RMM: 10 -0.483516382375E-01 0.16977E-05 0.48484E-08 27440 0.148E-04 0.698E-05
first order change of Fermi-energy -4.623769942144196E-002
force on displaced ion 106 direction 2 : -0.927 -31.320 -0.079
Born effective charge ion 106 direction 2 : 0.115 -0.689 0.039
Linear response progress:
Degree of freedom: 318/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.703811743257E-01 -0.70381E-01 0.84391E-02 28186 0.240E-01
RMM: 2 -0.665610046365E-01 0.38202E-02 -0.47977E-03 21291 0.505E-02 0.194E-01
RMM: 3 -0.568502957080E-01 0.97107E-02 -0.15414E-03 22482 0.235E-02 0.990E-02
RMM: 4 -0.480473969157E-01 0.88029E-02 -0.11386E-03 22601 0.188E-02 0.203E-02
RMM: 5 -0.490458853120E-01 -0.99849E-03 -0.36338E-05 22628 0.452E-03 0.645E-03
RMM: 6 -0.488586833003E-01 0.18720E-03 -0.14603E-06 23431 0.115E-03 0.258E-03
RMM: 7 -0.490570210945E-01 -0.19834E-03 0.74410E-07 23781 0.600E-04 0.964E-04
RMM: 8 -0.490531338032E-01 0.38873E-05 0.14576E-06 24536 0.325E-04 0.549E-04
first order change of Fermi-energy -7.337198303286607E-002
force on displaced ion 106 direction 3 : -10.097 -0.078 -26.568
Born effective charge ion 106 direction 3 : 0.663 0.053 -1.337
Linear response progress:
Degree of freedom: 319/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.712258017960E-01 -0.71226E-01 0.14743E-01 26568 0.262E-01
RMM: 2 -0.682895509897E-01 0.29363E-02 -0.54418E-03 21150 0.530E-02 0.222E-01
RMM: 3 -0.572176116085E-01 0.11072E-01 -0.18724E-03 21749 0.265E-02 0.108E-01
RMM: 4 -0.470685770765E-01 0.10149E-01 -0.15936E-03 22369 0.223E-02 0.188E-02
RMM: 5 -0.486950283893E-01 -0.16265E-02 -0.45213E-05 22512 0.500E-03 0.708E-03
RMM: 6 -0.482587635417E-01 0.43626E-03 -0.40269E-06 23123 0.124E-03 0.169E-03
RMM: 7 -0.483904121943E-01 -0.13165E-03 -0.13922E-06 23810 0.474E-04 0.747E-04
RMM: 8 -0.483635515701E-01 0.26861E-04 -0.11251E-06 24757 0.229E-04 0.318E-04
RMM: 9 -0.483453668657E-01 0.18185E-04 -0.12409E-06 26293 0.148E-04 0.179E-04
RMM: 10 -0.483603634246E-01 -0.14997E-04 -0.12710E-06 26522 0.134E-04 0.112E-04
RMM: 11 -0.483543236421E-01 0.60398E-05 -0.15545E-06 27836 0.113E-04 0.470E-05
first order change of Fermi-energy -2.510015304590940E-003
force on displaced ion 107 direction 1 : -40.514 2.085 -3.817
Born effective charge ion 107 direction 1 : -0.763 -0.167 0.152
Linear response progress:
Degree of freedom: 320/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.778820847417E-01 -0.77882E-01 0.45316E-02 28819 0.244E-01
RMM: 2 -0.697183530725E-01 0.81637E-02 -0.68343E-03 21194 0.575E-02 0.204E-01
RMM: 3 -0.591793844846E-01 0.10539E-01 -0.18805E-03 22417 0.263E-02 0.104E-01
RMM: 4 -0.498505118717E-01 0.93289E-02 -0.12619E-03 22756 0.202E-02 0.247E-02
RMM: 5 -0.502673589844E-01 -0.41685E-03 -0.37108E-05 22807 0.452E-03 0.831E-03
RMM: 6 -0.502895741317E-01 -0.22215E-04 -0.44442E-06 23399 0.112E-03 0.325E-03
RMM: 7 -0.504764552953E-01 -0.18688E-03 -0.29782E-06 23543 0.680E-04 0.136E-03
RMM: 8 -0.504860049456E-01 -0.95497E-05 -0.25561E-06 24294 0.386E-04 0.786E-04
first order change of Fermi-energy 3.627647838455594E-004
force on displaced ion 107 direction 2 : 2.082 -28.875 -0.890
Born effective charge ion 107 direction 2 : -0.052 -1.149 0.449
Linear response progress:
Degree of freedom: 321/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.751734985541E-01 -0.75173E-01 0.62205E-02 28171 0.248E-01
RMM: 2 -0.689708957285E-01 0.62026E-02 -0.71149E-03 21155 0.582E-02 0.206E-01
RMM: 3 -0.583537251923E-01 0.10617E-01 -0.19248E-03 22278 0.266E-02 0.104E-01
RMM: 4 -0.489508373897E-01 0.94029E-02 -0.12466E-03 22604 0.203E-02 0.228E-02
RMM: 5 -0.495581365219E-01 -0.60730E-03 -0.32502E-05 22781 0.459E-03 0.707E-03
RMM: 6 -0.495228172098E-01 0.35319E-04 -0.10475E-06 23560 0.110E-03 0.260E-03
RMM: 7 -0.497273331252E-01 -0.20452E-03 0.11807E-06 23823 0.586E-04 0.112E-03
RMM: 8 -0.497175435196E-01 0.97896E-05 0.15962E-06 24383 0.364E-04 0.534E-04
first order change of Fermi-energy 3.790206642668159E-002
force on displaced ion 107 direction 3 : -3.814 -0.882 -30.632
Born effective charge ion 107 direction 3 : 0.064 0.443 -0.987
Linear response progress:
Degree of freedom: 322/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.756893005927E-01 -0.75689E-01 0.14328E-01 28211 0.247E-01
RMM: 2 -0.703430022934E-01 0.53463E-02 -0.58663E-03 20932 0.542E-02 0.229E-01
RMM: 3 -0.602787592770E-01 0.10064E-01 -0.17389E-03 21589 0.231E-02 0.115E-01
RMM: 4 -0.500145186405E-01 0.10264E-01 -0.14476E-03 22209 0.197E-02 0.184E-02
RMM: 5 -0.511834579838E-01 -0.11689E-02 -0.38721E-05 22438 0.427E-03 0.557E-03
RMM: 6 -0.509468362599E-01 0.23662E-03 -0.18461E-06 23237 0.909E-04 0.197E-03
RMM: 7 -0.510727467897E-01 -0.12591E-03 -0.61449E-07 23429 0.436E-04 0.804E-04
RMM: 8 -0.510743676553E-01 -0.16209E-05 -0.17490E-07 24389 0.212E-04 0.371E-04
first order change of Fermi-energy 3.098810668712426E-002
force on displaced ion 108 direction 1 : -46.731 -4.346 -0.316
Born effective charge ion 108 direction 1 : -0.513 0.072 0.019
Linear response progress:
Degree of freedom: 323/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.772889184566E-01 -0.77289E-01 0.78755E-02 27652 0.239E-01
RMM: 2 -0.714797911350E-01 0.58091E-02 -0.62906E-03 20898 0.541E-02 0.218E-01
RMM: 3 -0.612808712813E-01 0.10199E-01 -0.15959E-03 21447 0.228E-02 0.112E-01
RMM: 4 -0.511899056811E-01 0.10091E-01 -0.13286E-03 22232 0.192E-02 0.212E-02
RMM: 5 -0.522252837459E-01 -0.10354E-02 -0.42217E-05 22629 0.410E-03 0.584E-03
RMM: 6 -0.521453836522E-01 0.79900E-04 -0.80787E-06 23346 0.852E-04 0.257E-03
RMM: 7 -0.522791589696E-01 -0.13378E-03 -0.78276E-06 23470 0.473E-04 0.935E-04
RMM: 8 -0.522670288907E-01 0.12130E-04 -0.80810E-06 24511 0.259E-04 0.481E-04
RMM: 9 -0.522780601107E-01 -0.11031E-04 -0.82433E-06 25992 0.162E-04 0.232E-04
RMM: 10 -0.522793252040E-01 -0.12651E-05 -0.86992E-06 25725 0.165E-04 0.925E-05
first order change of Fermi-energy -4.658053459576927E-002
force on displaced ion 108 direction 2 : -4.345 -37.345 -0.410
Born effective charge ion 108 direction 2 : 0.002 -0.642 -0.053
Linear response progress:
Degree of freedom: 324/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.756153310293E-01 -0.75615E-01 0.15365E-01 27781 0.248E-01
RMM: 2 -0.706666627615E-01 0.49487E-02 -0.59826E-03 20737 0.547E-02 0.232E-01
RMM: 3 -0.603383032102E-01 0.10328E-01 -0.17732E-03 20847 0.237E-02 0.116E-01
RMM: 4 -0.498678058647E-01 0.10470E-01 -0.15317E-03 21955 0.203E-02 0.179E-02
RMM: 5 -0.512564533296E-01 -0.13886E-02 -0.45189E-05 22304 0.455E-03 0.555E-03
RMM: 6 -0.508503407506E-01 0.40611E-03 -0.28115E-06 23202 0.102E-03 0.172E-03
RMM: 7 -0.509511045957E-01 -0.10076E-03 -0.16496E-06 23541 0.440E-04 0.730E-04
RMM: 8 -0.509456430714E-01 0.54615E-05 -0.12321E-06 24910 0.207E-04 0.355E-04
first order change of Fermi-energy 1.409634022275230E-002
force on displaced ion 108 direction 3 : -0.316 -0.408 -47.531
Born effective charge ion 108 direction 3 : -0.037 0.084 -0.501
Linear response progress:
Degree of freedom: 325/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.711433518529E-01 -0.71143E-01 0.74120E-02 28496 0.196E-01
RMM: 2 -0.662916754636E-01 0.48517E-02 -0.47921E-03 20715 0.442E-02 0.224E-01
RMM: 3 -0.548639864212E-01 0.11428E-01 -0.18662E-03 22491 0.219E-02 0.109E-01
RMM: 4 -0.460855780919E-01 0.87784E-02 -0.91058E-04 22774 0.153E-02 0.273E-02
RMM: 5 -0.460790358931E-01 0.65422E-05 -0.26578E-05 22889 0.333E-03 0.995E-03
RMM: 6 -0.463423599996E-01 -0.26332E-03 -0.12505E-05 23358 0.107E-03 0.323E-03
RMM: 7 -0.464980020239E-01 -0.15564E-03 -0.12792E-05 23747 0.488E-04 0.123E-03
RMM: 8 -0.465407656642E-01 -0.42764E-04 -0.15188E-05 24456 0.277E-04 0.464E-04
RMM: 9 -0.465315430619E-01 0.92226E-05 -0.17096E-05 25641 0.167E-04 0.289E-04
first order change of Fermi-energy 1.913754310393645E-002
force on displaced ion 109 direction 1 : -24.203 -1.572 2.413
Born effective charge ion 109 direction 1 : -1.000 -0.255 -0.387
Linear response progress:
Degree of freedom: 326/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.740754916131E-01 -0.74075E-01 0.87537E-02 26673 0.201E-01
RMM: 2 -0.687658023669E-01 0.53097E-02 -0.60344E-03 20756 0.451E-02 0.218E-01
RMM: 3 -0.582641988731E-01 0.10502E-01 -0.17496E-03 22334 0.206E-02 0.105E-01
RMM: 4 -0.491947789402E-01 0.90694E-02 -0.10160E-03 22594 0.150E-02 0.208E-02
RMM: 5 -0.494766938585E-01 -0.28191E-03 -0.21578E-05 22771 0.294E-03 0.761E-03
RMM: 6 -0.496084823641E-01 -0.13179E-03 -0.60505E-06 23232 0.834E-04 0.247E-03
RMM: 7 -0.497185569881E-01 -0.11007E-03 -0.54003E-06 23607 0.361E-04 0.925E-04
RMM: 8 -0.497385742647E-01 -0.20017E-04 -0.54509E-06 24401 0.181E-04 0.367E-04
RMM: 9 -0.497348905055E-01 0.36838E-05 -0.56974E-06 25147 0.127E-04 0.183E-04
first order change of Fermi-energy -0.109968592002951
force on displaced ion 109 direction 2 : -1.576 -35.043 3.502
Born effective charge ion 109 direction 2 : 0.029 -0.597 -0.086
Linear response progress:
Degree of freedom: 327/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.755833520034E-01 -0.75583E-01 0.11785E-01 27532 0.200E-01
RMM: 2 -0.707719548362E-01 0.48114E-02 -0.61166E-03 21007 0.445E-02 0.219E-01
RMM: 3 -0.601691412546E-01 0.10603E-01 -0.17746E-03 22554 0.207E-02 0.107E-01
RMM: 4 -0.507654653971E-01 0.94037E-02 -0.10572E-03 22730 0.154E-02 0.213E-02
RMM: 5 -0.509044472528E-01 -0.13898E-03 -0.16612E-05 22795 0.305E-03 0.897E-03
RMM: 6 -0.510805638872E-01 -0.17612E-03 -0.26049E-06 23234 0.985E-04 0.250E-03
RMM: 7 -0.511622681134E-01 -0.81704E-04 -0.10539E-06 23810 0.388E-04 0.944E-04
RMM: 8 -0.511762642845E-01 -0.13996E-04 -0.75028E-07 24443 0.209E-04 0.390E-04
RMM: 9 -0.511740942179E-01 0.21701E-05 -0.73149E-07 25267 0.149E-04 0.202E-04
first order change of Fermi-energy 4.491829174458895E-002
force on displaced ion 109 direction 3 : 2.410 3.502 -39.289
Born effective charge ion 109 direction 3 : -0.122 -0.089 -0.773
Linear response progress:
Degree of freedom: 328/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.695430729218E-01 -0.69543E-01 0.14839E-01 25928 0.255E-01
RMM: 2 -0.669667303731E-01 0.25763E-02 -0.47593E-03 20912 0.499E-02 0.214E-01
RMM: 3 -0.568171446508E-01 0.10150E-01 -0.15896E-03 21610 0.239E-02 0.105E-01
RMM: 4 -0.472482226617E-01 0.95689E-02 -0.13622E-03 22286 0.200E-02 0.180E-02
RMM: 5 -0.485490524305E-01 -0.13008E-02 -0.34929E-05 22491 0.420E-03 0.715E-03
RMM: 6 -0.483658354695E-01 0.18322E-03 -0.64026E-06 23154 0.950E-04 0.144E-03
RMM: 7 -0.484071598793E-01 -0.41324E-04 -0.63323E-06 23963 0.366E-04 0.711E-04
RMM: 8 -0.484014282082E-01 0.57317E-05 -0.77130E-06 25031 0.184E-04 0.339E-04
first order change of Fermi-energy -1.963956899018182E-002
force on displaced ion 110 direction 1 : -41.444 1.127 2.155
Born effective charge ion 110 direction 1 : -0.679 0.058 0.095
Linear response progress:
Degree of freedom: 329/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.712459391537E-01 -0.71246E-01 0.54181E-02 27954 0.238E-01
RMM: 2 -0.652705748868E-01 0.59754E-02 -0.65160E-03 20983 0.546E-02 0.184E-01
RMM: 3 -0.562561223760E-01 0.90145E-02 -0.13290E-03 22347 0.226E-02 0.944E-02
RMM: 4 -0.478804605782E-01 0.83757E-02 -0.10221E-03 22652 0.180E-02 0.198E-02
RMM: 5 -0.488599382310E-01 -0.97948E-03 -0.34580E-05 22677 0.462E-03 0.588E-03
RMM: 6 -0.486821749434E-01 0.17776E-03 -0.32712E-06 23566 0.108E-03 0.258E-03
RMM: 7 -0.488466273121E-01 -0.16445E-03 -0.31701E-07 23928 0.567E-04 0.969E-04
RMM: 8 -0.488507022653E-01 -0.40750E-05 0.34347E-07 25093 0.282E-04 0.480E-04
first order change of Fermi-energy -0.135323473508026
force on displaced ion 110 direction 2 : 1.129 -24.859 -8.546
Born effective charge ion 110 direction 2 : 0.037 -1.104 0.294
Linear response progress:
Degree of freedom: 330/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.698806894269E-01 -0.69881E-01 0.36136E-02 26767 0.236E-01
RMM: 2 -0.633121151706E-01 0.65686E-02 -0.58546E-03 20680 0.525E-02 0.182E-01
RMM: 3 -0.547845604679E-01 0.85276E-02 -0.12742E-03 22081 0.218E-02 0.925E-02
RMM: 4 -0.468284957625E-01 0.79561E-02 -0.87110E-04 22671 0.170E-02 0.199E-02
RMM: 5 -0.473661001608E-01 -0.53760E-03 -0.23884E-05 22767 0.376E-03 0.635E-03
RMM: 6 -0.474593610362E-01 -0.93261E-04 -0.23087E-06 23576 0.101E-03 0.237E-03
RMM: 7 -0.476440060172E-01 -0.18464E-03 -0.22275E-07 23899 0.500E-04 0.914E-04
RMM: 8 -0.476263124724E-01 0.17694E-04 0.34734E-07 24791 0.282E-04 0.390E-04
RMM: 9 -0.476392228456E-01 -0.12910E-04 0.62535E-07 26155 0.187E-04 0.208E-04
RMM: 10 -0.476303124448E-01 0.89104E-05 0.25283E-07 27339 0.152E-04 0.887E-05
first order change of Fermi-energy -2.877453969936106E-002
force on displaced ion 110 direction 3 : 2.157 -8.551 -24.274
Born effective charge ion 110 direction 3 : 0.063 0.309 -0.959
Linear response progress:
Degree of freedom: 331/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.707897806873E-01 -0.70790E-01 0.15223E-01 26617 0.262E-01
RMM: 2 -0.681350410242E-01 0.26547E-02 -0.48745E-03 20894 0.526E-02 0.225E-01
RMM: 3 -0.569425048338E-01 0.11193E-01 -0.19037E-03 21704 0.265E-02 0.108E-01
RMM: 4 -0.470081105077E-01 0.99344E-02 -0.14253E-03 22337 0.212E-02 0.191E-02
RMM: 5 -0.480505009893E-01 -0.10424E-02 -0.24964E-05 22515 0.435E-03 0.775E-03
RMM: 6 -0.479808215588E-01 0.69679E-04 0.65297E-06 23241 0.973E-04 0.162E-03
RMM: 7 -0.480181790646E-01 -0.37358E-04 0.80461E-06 24051 0.390E-04 0.815E-04
RMM: 8 -0.480293409737E-01 -0.11162E-04 0.88029E-06 25026 0.192E-04 0.393E-04
RMM: 9 -0.480015006922E-01 0.27840E-04 0.90196E-06 25272 0.168E-04 0.169E-04
RMM: 10 -0.480116793785E-01 -0.10179E-04 0.91194E-06 27175 0.117E-04 0.971E-05
RMM: 11 -0.480066381214E-01 0.50413E-05 0.91287E-06 27596 0.114E-04 0.459E-05
first order change of Fermi-energy -1.631821293279767E-003
force on displaced ion 111 direction 1 : -41.128 -2.680 0.354
Born effective charge ion 111 direction 1 : -0.674 0.036 0.109
Linear response progress:
Degree of freedom: 332/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.779704174343E-01 -0.77970E-01 0.55762E-02 28161 0.248E-01
RMM: 2 -0.699001508140E-01 0.80703E-02 -0.71545E-03 21092 0.578E-02 0.200E-01
RMM: 3 -0.597216425649E-01 0.10179E-01 -0.17262E-03 22268 0.249E-02 0.102E-01
RMM: 4 -0.504919647465E-01 0.92297E-02 -0.11639E-03 22652 0.191E-02 0.228E-02
RMM: 5 -0.509906282824E-01 -0.49866E-03 -0.36959E-05 22635 0.437E-03 0.702E-03
RMM: 6 -0.509371152327E-01 0.53513E-04 -0.31931E-06 23516 0.100E-03 0.294E-03
RMM: 7 -0.511194515385E-01 -0.18234E-03 -0.16746E-06 23770 0.612E-04 0.111E-03
RMM: 8 -0.510957645795E-01 0.23687E-04 -0.19974E-06 24550 0.334E-04 0.605E-04
RMM: 9 -0.511065946670E-01 -0.10830E-04 -0.64459E-07 25825 0.203E-04 0.306E-04
RMM: 10 -0.511156897218E-01 -0.90951E-05 -0.12578E-06 25601 0.203E-04 0.117E-04
first order change of Fermi-energy -6.602286658291545E-002
force on displaced ion 111 direction 2 : -2.680 -31.642 4.637
Born effective charge ion 111 direction 2 : -0.048 -1.184 -0.135
Linear response progress:
Degree of freedom: 333/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.727785639033E-01 -0.72779E-01 0.55482E-02 27534 0.246E-01
RMM: 2 -0.668930145937E-01 0.58855E-02 -0.57823E-03 21238 0.550E-02 0.194E-01
RMM: 3 -0.570996176156E-01 0.97934E-02 -0.15401E-03 22146 0.243E-02 0.988E-02
RMM: 4 -0.481133144670E-01 0.89863E-02 -0.11915E-03 22709 0.198E-02 0.216E-02
RMM: 5 -0.491802282959E-01 -0.10669E-02 -0.26227E-05 22535 0.495E-03 0.638E-03
RMM: 6 -0.489320893230E-01 0.24814E-03 0.18515E-05 23446 0.125E-03 0.291E-03
RMM: 7 -0.491175726686E-01 -0.18548E-03 0.26662E-05 23731 0.623E-04 0.114E-03
RMM: 8 -0.491397293462E-01 -0.22157E-04 0.30778E-05 24524 0.336E-04 0.595E-04
RMM: 9 -0.491470668660E-01 -0.73375E-05 0.32678E-05 26046 0.180E-04 0.298E-04
first order change of Fermi-energy -4.950897328196424E-002
force on displaced ion 111 direction 3 : 0.355 4.636 -26.010
Born effective charge ion 111 direction 3 : 0.019 -0.457 -1.066
Linear response progress:
Degree of freedom: 334/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.751587020812E-01 -0.75159E-01 0.94670E-02 28865 0.260E-01
RMM: 2 -0.697494170751E-01 0.54093E-02 -0.58935E-03 21459 0.579E-02 0.210E-01
RMM: 3 -0.587789525347E-01 0.10970E-01 -0.19040E-03 22485 0.276E-02 0.106E-01
RMM: 4 -0.489865359513E-01 0.97924E-02 -0.13710E-03 22617 0.219E-02 0.221E-02
RMM: 5 -0.499749886479E-01 -0.98845E-03 -0.41760E-05 22655 0.512E-03 0.700E-03
RMM: 6 -0.498759702125E-01 0.99018E-04 -0.32606E-06 23472 0.108E-03 0.258E-03
RMM: 7 -0.499837567436E-01 -0.10779E-03 -0.18333E-06 23821 0.554E-04 0.899E-04
RMM: 8 -0.499926311129E-01 -0.88744E-05 -0.12850E-06 24802 0.284E-04 0.498E-04
first order change of Fermi-energy 2.289233726484041E-002
force on displaced ion 112 direction 1 : -33.008 1.418 -7.512
Born effective charge ion 112 direction 1 : -1.257 0.000 0.327
Linear response progress:
Degree of freedom: 335/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.764011088440E-01 -0.76401E-01 0.29882E-02 27135 0.262E-01
RMM: 2 -0.665934165439E-01 0.98077E-02 -0.81317E-03 21018 0.627E-02 0.202E-01
RMM: 3 -0.569640834814E-01 0.96293E-02 -0.17365E-03 22482 0.260E-02 0.101E-01
RMM: 4 -0.480985538529E-01 0.88655E-02 -0.11276E-03 22515 0.196E-02 0.207E-02
RMM: 5 -0.485124192390E-01 -0.41387E-03 -0.30823E-05 22811 0.431E-03 0.708E-03
RMM: 6 -0.485716179258E-01 -0.59199E-04 0.95242E-07 23326 0.104E-03 0.237E-03
RMM: 7 -0.487998872260E-01 -0.22827E-03 0.24036E-06 23533 0.522E-04 0.702E-04
RMM: 8 -0.487708249004E-01 0.29062E-04 0.32994E-06 25089 0.202E-04 0.319E-04
RMM: 9 -0.487771827461E-01 -0.63578E-05 0.32862E-06 26492 0.144E-04 0.141E-04
first order change of Fermi-energy -9.132960025060033E-003
force on displaced ion 112 direction 2 : 1.421 -32.281 1.303
Born effective charge ion 112 direction 2 : 0.021 -0.600 -0.014
Linear response progress:
Degree of freedom: 336/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.742373247632E-01 -0.74237E-01 0.10083E-01 28515 0.262E-01
RMM: 2 -0.692677678176E-01 0.49696E-02 -0.64757E-03 21631 0.590E-02 0.211E-01
RMM: 3 -0.584875640886E-01 0.10780E-01 -0.18506E-03 22433 0.275E-02 0.106E-01
RMM: 4 -0.485260798624E-01 0.99615E-02 -0.14477E-03 22474 0.226E-02 0.209E-02
RMM: 5 -0.498947513975E-01 -0.13687E-02 0.13933E-06 22568 0.562E-03 0.677E-03
RMM: 6 -0.496118082367E-01 0.28294E-03 0.53263E-05 23399 0.118E-03 0.231E-03
RMM: 7 -0.496925439611E-01 -0.80736E-04 0.60069E-05 23837 0.520E-04 0.920E-04
RMM: 8 -0.497107335580E-01 -0.18190E-04 0.62765E-05 24532 0.269E-04 0.442E-04
RMM: 9 -0.497070312463E-01 0.37023E-05 0.64933E-05 26031 0.171E-04 0.229E-04
first order change of Fermi-energy 2.485485583536562E-003
force on displaced ion 112 direction 3 : -7.513 1.305 -34.606
Born effective charge ion 112 direction 3 : 0.376 0.004 -0.983
Linear response progress:
Degree of freedom: 337/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.722345296513E-01 -0.72235E-01 0.72843E-02 27934 0.248E-01
RMM: 2 -0.677400687166E-01 0.44945E-02 -0.60614E-03 20981 0.560E-02 0.193E-01
RMM: 3 -0.577776423270E-01 0.99624E-02 -0.15728E-03 22264 0.249E-02 0.983E-02
RMM: 4 -0.487284371814E-01 0.90492E-02 -0.11788E-03 22587 0.198E-02 0.212E-02
RMM: 5 -0.496501807715E-01 -0.92174E-03 -0.39044E-05 22684 0.479E-03 0.671E-03
RMM: 6 -0.495324503898E-01 0.11773E-03 -0.27550E-06 23545 0.106E-03 0.287E-03
RMM: 7 -0.496781484141E-01 -0.14570E-03 -0.12979E-06 23840 0.610E-04 0.104E-03
RMM: 8 -0.496846931531E-01 -0.65447E-05 -0.71628E-07 24623 0.321E-04 0.576E-04
first order change of Fermi-energy 1.433382655757764E-003
force on displaced ion 113 direction 1 : -26.699 -2.125 7.423
Born effective charge ion 113 direction 1 : -1.274 -0.048 -0.344
Linear response progress:
Degree of freedom: 338/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.707120387999E-01 -0.70712E-01 0.12270E-01 26547 0.262E-01
RMM: 2 -0.671531688567E-01 0.35589E-02 -0.52772E-03 20996 0.528E-02 0.212E-01
RMM: 3 -0.569516812028E-01 0.10201E-01 -0.17349E-03 22094 0.252E-02 0.104E-01
RMM: 4 -0.475274482700E-01 0.94242E-02 -0.12974E-03 22278 0.203E-02 0.187E-02
RMM: 5 -0.484544449287E-01 -0.92700E-03 -0.32154E-05 22598 0.436E-03 0.715E-03
RMM: 6 -0.483790403210E-01 0.75405E-04 -0.20832E-06 23275 0.959E-04 0.216E-03
RMM: 7 -0.485149057791E-01 -0.13587E-03 -0.80746E-07 23585 0.453E-04 0.848E-04
RMM: 8 -0.484867828084E-01 0.28123E-04 -0.37845E-07 24714 0.200E-04 0.332E-04
RMM: 9 -0.484714944008E-01 0.15288E-04 -0.38174E-07 25758 0.140E-04 0.154E-04
RMM: 10 -0.484789355749E-01 -0.74412E-05 -0.29564E-07 26868 0.114E-04 0.772E-05
first order change of Fermi-energy -6.065952687933640E-003
force on displaced ion 113 direction 2 : -2.124 -37.954 5.019
Born effective charge ion 113 direction 2 : -0.013 -0.688 0.003
Linear response progress:
Degree of freedom: 339/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.724583599244E-01 -0.72458E-01 0.83826E-02 27258 0.252E-01
RMM: 2 -0.671306371658E-01 0.53277E-02 -0.64359E-03 21139 0.561E-02 0.201E-01
RMM: 3 -0.571704934641E-01 0.99601E-02 -0.17774E-03 22314 0.256E-02 0.101E-01
RMM: 4 -0.481494099014E-01 0.90211E-02 -0.11970E-03 22507 0.197E-02 0.208E-02
RMM: 5 -0.488438853394E-01 -0.69448E-03 -0.37728E-05 22717 0.446E-03 0.693E-03
RMM: 6 -0.488048825894E-01 0.39003E-04 -0.95357E-06 23600 0.110E-03 0.230E-03
RMM: 7 -0.490005384800E-01 -0.19566E-03 -0.83846E-06 24010 0.549E-04 0.964E-04
RMM: 8 -0.489800675411E-01 0.20471E-04 -0.90782E-06 24860 0.320E-04 0.414E-04
RMM: 9 -0.489706994654E-01 0.93681E-05 -0.90886E-06 26328 0.217E-04 0.239E-04
first order change of Fermi-energy -1.248993438496271E-002
force on displaced ion 113 direction 3 : 7.426 5.019 -31.173
Born effective charge ion 113 direction 3 : -0.399 0.075 -0.991
Linear response progress:
Degree of freedom: 340/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.746710489930E-01 -0.74671E-01 0.84126E-02 28372 0.249E-01
RMM: 2 -0.693443393683E-01 0.53267E-02 -0.54894E-03 21636 0.558E-02 0.206E-01
RMM: 3 -0.585804166348E-01 0.10764E-01 -0.17577E-03 22574 0.260E-02 0.104E-01
RMM: 4 -0.489474889820E-01 0.96329E-02 -0.12545E-03 22696 0.208E-02 0.219E-02
RMM: 5 -0.498801056178E-01 -0.93262E-03 -0.38612E-05 22714 0.477E-03 0.678E-03
RMM: 6 -0.498183309685E-01 0.61775E-04 -0.43919E-06 23447 0.104E-03 0.269E-03
RMM: 7 -0.499459585494E-01 -0.12763E-03 -0.32391E-06 23762 0.556E-04 0.890E-04
RMM: 8 -0.499470605642E-01 -0.11020E-05 -0.29051E-06 24781 0.273E-04 0.498E-04
first order change of Fermi-energy -1.303987357117453E-002
force on displaced ion 114 direction 1 : -30.629 4.503 5.833
Born effective charge ion 114 direction 1 : -1.198 0.030 -0.403
Linear response progress:
Degree of freedom: 341/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.734949084160E-01 -0.73495E-01 0.90524E-02 26517 0.255E-01
RMM: 2 -0.679865651098E-01 0.55083E-02 -0.71435E-03 21196 0.585E-02 0.211E-01
RMM: 3 -0.576174143037E-01 0.10369E-01 -0.17158E-03 22459 0.254E-02 0.104E-01
RMM: 4 -0.480316125982E-01 0.95858E-02 -0.12572E-03 22565 0.203E-02 0.195E-02
RMM: 5 -0.489893066730E-01 -0.95769E-03 -0.35933E-05 22767 0.451E-03 0.620E-03
RMM: 6 -0.488724759363E-01 0.11683E-03 -0.32004E-06 23404 0.958E-04 0.240E-03
RMM: 7 -0.490306029786E-01 -0.15813E-03 -0.20929E-06 23716 0.513E-04 0.794E-04
RMM: 8 -0.489932330716E-01 0.37370E-04 -0.14598E-06 25218 0.197E-04 0.378E-04
RMM: 9 -0.489991358313E-01 -0.59028E-05 -0.15101E-06 26224 0.146E-04 0.146E-04
first order change of Fermi-energy -1.678698798083800E-002
force on displaced ion 114 direction 2 : 4.507 -35.811 -1.861
Born effective charge ion 114 direction 2 : -0.113 -0.647 -0.097
Linear response progress:
Degree of freedom: 342/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.748082977097E-01 -0.74808E-01 0.10148E-01 28171 0.254E-01
RMM: 2 -0.697191719365E-01 0.50891E-02 -0.61535E-03 21532 0.576E-02 0.213E-01
RMM: 3 -0.588657944376E-01 0.10853E-01 -0.18267E-03 22515 0.264E-02 0.106E-01
RMM: 4 -0.490987138309E-01 0.97671E-02 -0.13059E-03 22708 0.210E-02 0.215E-02
RMM: 5 -0.500518256604E-01 -0.95311E-03 -0.35904E-05 22717 0.469E-03 0.653E-03
RMM: 6 -0.499704825250E-01 0.81343E-04 -0.23715E-06 23544 0.940E-04 0.240E-03
RMM: 7 -0.500933185036E-01 -0.12284E-03 -0.11594E-06 23965 0.494E-04 0.886E-04
RMM: 8 -0.500784114059E-01 0.14907E-04 -0.55942E-07 25257 0.235E-04 0.428E-04
RMM: 9 -0.500796550281E-01 -0.12436E-05 -0.57015E-07 26410 0.170E-04 0.216E-04
first order change of Fermi-energy 1.012689453050442E-003
force on displaced ion 114 direction 3 : 5.837 -1.861 -35.478
Born effective charge ion 114 direction 3 : -0.327 0.011 -0.925
Linear response progress:
Degree of freedom: 343/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.767686923962E-01 -0.76769E-01 0.16028E-02 27588 0.253E-01
RMM: 2 -0.657889996772E-01 0.10980E-01 -0.79393E-03 20800 0.601E-02 0.200E-01
RMM: 3 -0.564418843973E-01 0.93471E-02 -0.17764E-03 22324 0.247E-02 0.991E-02
RMM: 4 -0.479203022673E-01 0.85216E-02 -0.11144E-03 22416 0.184E-02 0.214E-02
RMM: 5 -0.482963781915E-01 -0.37608E-03 -0.37658E-05 22704 0.421E-03 0.689E-03
RMM: 6 -0.483329411534E-01 -0.36563E-04 -0.34328E-06 23367 0.104E-03 0.291E-03
RMM: 7 -0.485769791199E-01 -0.24404E-03 -0.11467E-06 23499 0.574E-04 0.765E-04
RMM: 8 -0.485385199247E-01 0.38459E-04 -0.68284E-07 24865 0.219E-04 0.385E-04
RMM: 9 -0.485555282104E-01 -0.17008E-04 -0.68354E-07 25854 0.155E-04 0.154E-04
RMM: 10 -0.485565825550E-01 -0.10543E-05 -0.68277E-07 26713 0.134E-04 0.791E-05
first order change of Fermi-energy -2.076815196960791E-002
force on displaced ion 115 direction 1 : -31.250 1.392 -0.185
Born effective charge ion 115 direction 1 : -0.614 -0.046 0.029
Linear response progress:
Degree of freedom: 344/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.737939193315E-01 -0.73794E-01 0.13837E-01 28897 0.259E-01
RMM: 2 -0.704926078303E-01 0.33013E-02 -0.54311E-03 21137 0.538E-02 0.218E-01
RMM: 3 -0.591296862314E-01 0.11363E-01 -0.21392E-03 22152 0.271E-02 0.109E-01
RMM: 4 -0.490674956005E-01 0.10062E-01 -0.14135E-03 22281 0.208E-02 0.222E-02
RMM: 5 -0.498770191717E-01 -0.80952E-03 -0.38683E-05 22547 0.463E-03 0.717E-03
RMM: 6 -0.497808393989E-01 0.96180E-04 -0.19646E-06 23331 0.109E-03 0.260E-03
RMM: 7 -0.498471926447E-01 -0.66353E-04 0.29280E-07 23663 0.527E-04 0.976E-04
RMM: 8 -0.498680224332E-01 -0.20830E-04 0.48490E-07 24423 0.299E-04 0.553E-04
RMM: 9 -0.498472962717E-01 0.20726E-04 0.68269E-07 24655 0.248E-04 0.254E-04
RMM: 10 -0.498620239004E-01 -0.14728E-04 0.10206E-06 26720 0.163E-04 0.123E-04
RMM: 11 -0.498587628146E-01 0.32611E-05 0.10334E-06 28408 0.126E-04 0.594E-05
first order change of Fermi-energy 5.845437149952781E-002
force on displaced ion 115 direction 2 : 1.393 -38.829 -7.513
Born effective charge ion 115 direction 2 : -0.021 -1.105 0.388
Linear response progress:
Degree of freedom: 345/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.730889479186E-01 -0.73089E-01 0.85923E-02 28527 0.246E-01
RMM: 2 -0.690620359442E-01 0.40269E-02 -0.49195E-03 21192 0.518E-02 0.205E-01
RMM: 3 -0.584105699680E-01 0.10651E-01 -0.18387E-03 22326 0.256E-02 0.105E-01
RMM: 4 -0.488706291830E-01 0.95399E-02 -0.13801E-03 22599 0.204E-02 0.224E-02
RMM: 5 -0.500401012735E-01 -0.11695E-02 -0.92042E-05 22634 0.515E-03 0.642E-03
RMM: 6 -0.497090338970E-01 0.33107E-03 -0.52376E-05 23351 0.129E-03 0.277E-03
RMM: 7 -0.498815356697E-01 -0.17250E-03 -0.60081E-05 23624 0.694E-04 0.103E-03
RMM: 8 -0.499160654669E-01 -0.34530E-04 -0.64526E-05 24438 0.349E-04 0.606E-04
RMM: 9 -0.499069482042E-01 0.91173E-05 -0.70171E-05 25341 0.228E-04 0.322E-04
first order change of Fermi-energy -1.820436512660617E-002
force on displaced ion 115 direction 3 : -0.185 -7.511 -29.070
Born effective charge ion 115 direction 3 : 0.037 0.695 -1.296
Linear response progress:
Degree of freedom: 346/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.750043883074E-01 -0.75004E-01 0.12739E-01 27953 0.240E-01
RMM: 2 -0.703961386204E-01 0.46082E-02 -0.52385E-03 20804 0.508E-02 0.230E-01
RMM: 3 -0.600976090276E-01 0.10299E-01 -0.19371E-03 21687 0.235E-02 0.116E-01
RMM: 4 -0.495456318443E-01 0.10552E-01 -0.17131E-03 22139 0.201E-02 0.187E-02
RMM: 5 -0.507533973120E-01 -0.12078E-02 -0.34713E-05 22464 0.410E-03 0.696E-03
RMM: 6 -0.506748906950E-01 0.78507E-04 -0.35921E-06 23364 0.889E-04 0.196E-03
RMM: 7 -0.507728678832E-01 -0.97977E-04 -0.25511E-06 23877 0.433E-04 0.788E-04
RMM: 8 -0.507503384584E-01 0.22529E-04 -0.21959E-06 25084 0.235E-04 0.366E-04
RMM: 9 -0.507376045010E-01 0.12734E-04 -0.20622E-06 26207 0.179E-04 0.181E-04
RMM: 10 -0.507463832674E-01 -0.87788E-05 -0.18900E-06 26816 0.161E-04 0.909E-05
first order change of Fermi-energy -2.882335397880187E-002
force on displaced ion 116 direction 1 : -44.739 -3.518 -3.085
Born effective charge ion 116 direction 1 : -0.471 0.161 0.105
Linear response progress:
Degree of freedom: 347/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.777801277816E-01 -0.77780E-01 0.93648E-02 28697 0.235E-01
RMM: 2 -0.714850981135E-01 0.62950E-02 -0.69425E-03 20870 0.537E-02 0.224E-01
RMM: 3 -0.613013027977E-01 0.10184E-01 -0.19441E-03 21780 0.236E-02 0.115E-01
RMM: 4 -0.507789062475E-01 0.10522E-01 -0.17300E-03 22272 0.203E-02 0.201E-02
RMM: 5 -0.520659140174E-01 -0.12870E-02 -0.40604E-05 22510 0.448E-03 0.650E-03
RMM: 6 -0.519669384519E-01 0.98976E-04 -0.28433E-06 23404 0.907E-04 0.252E-03
RMM: 7 -0.519876687846E-01 -0.20730E-04 -0.11585E-06 23754 0.514E-04 0.100E-03
RMM: 8 -0.520173159595E-01 -0.29647E-04 -0.53799E-08 24722 0.263E-04 0.480E-04
RMM: 9 -0.520189018489E-01 -0.15859E-05 -0.35222E-07 25181 0.199E-04 0.241E-04
first order change of Fermi-energy 6.905851930613660E-002
force on displaced ion 116 direction 2 : -3.520 -41.944 4.549
Born effective charge ion 116 direction 2 : 0.079 -0.632 0.038
Linear response progress:
Degree of freedom: 348/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.771882495805E-01 -0.77188E-01 0.10784E-01 28430 0.240E-01
RMM: 2 -0.703323596299E-01 0.68559E-02 -0.68937E-03 20972 0.534E-02 0.228E-01
RMM: 3 -0.602909134764E-01 0.10041E-01 -0.19576E-03 21666 0.236E-02 0.116E-01
RMM: 4 -0.498151844711E-01 0.10476E-01 -0.17795E-03 22247 0.205E-02 0.193E-02
RMM: 5 -0.514287916563E-01 -0.16136E-02 -0.41874E-05 22397 0.503E-03 0.668E-03
RMM: 6 -0.509672366348E-01 0.46156E-03 -0.11793E-06 23277 0.127E-03 0.223E-03
RMM: 7 -0.510502479917E-01 -0.83011E-04 0.50666E-06 23742 0.556E-04 0.101E-03
RMM: 8 -0.510541877570E-01 -0.39398E-05 0.66788E-06 24964 0.258E-04 0.495E-04
first order change of Fermi-energy 1.635944209217310E-002
force on displaced ion 116 direction 3 : -3.088 4.554 -45.213
Born effective charge ion 116 direction 3 : 0.085 0.020 -0.514
Linear response progress:
Degree of freedom: 349/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.767564255894E-01 -0.76756E-01 0.11764E-01 28371 0.242E-01
RMM: 2 -0.707669835926E-01 0.59894E-02 -0.66656E-03 21054 0.555E-02 0.228E-01
RMM: 3 -0.605376239667E-01 0.10229E-01 -0.18726E-03 21701 0.242E-02 0.116E-01
RMM: 4 -0.499503308512E-01 0.10587E-01 -0.17040E-03 22126 0.211E-02 0.188E-02
RMM: 5 -0.513773948107E-01 -0.14271E-02 -0.41407E-05 22465 0.451E-03 0.665E-03
RMM: 6 -0.511629966782E-01 0.21440E-03 -0.78358E-07 23340 0.947E-04 0.194E-03
RMM: 7 -0.512769109200E-01 -0.11391E-03 0.53722E-07 23766 0.423E-04 0.816E-04
RMM: 8 -0.512686596958E-01 0.82512E-05 0.10095E-06 25135 0.216E-04 0.349E-04
first order change of Fermi-energy -3.286975661598301E-002
force on displaced ion 117 direction 1 : -44.345 3.163 4.338
Born effective charge ion 117 direction 1 : -0.439 -0.050 -0.050
Linear response progress:
Degree of freedom: 350/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.787725261231E-01 -0.78773E-01 0.11473E-01 28393 0.245E-01
RMM: 2 -0.723438711411E-01 0.64287E-02 -0.77862E-03 21261 0.578E-02 0.230E-01
RMM: 3 -0.618494736092E-01 0.10494E-01 -0.19119E-03 21806 0.245E-02 0.117E-01
RMM: 4 -0.509462506189E-01 0.10903E-01 -0.17564E-03 22119 0.214E-02 0.199E-02
RMM: 5 -0.519915418180E-01 -0.10453E-02 -0.28064E-05 22636 0.419E-03 0.850E-03
RMM: 6 -0.521491579823E-01 -0.15762E-03 0.10349E-06 23218 0.115E-03 0.209E-03
RMM: 7 -0.521341187570E-01 0.15039E-04 0.42497E-06 23899 0.447E-04 0.933E-04
RMM: 8 -0.521675943397E-01 -0.33476E-04 0.46881E-06 24521 0.254E-04 0.411E-04
RMM: 9 -0.521599902070E-01 0.76041E-05 0.49963E-06 26095 0.164E-04 0.213E-04
first order change of Fermi-energy 2.950270043688974E-002
force on displaced ion 117 direction 2 : 3.164 -46.488 4.606
Born effective charge ion 117 direction 2 : 0.043 -0.586 -0.137
Linear response progress:
Degree of freedom: 351/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.781018637779E-01 -0.78102E-01 0.10490E-01 28235 0.245E-01
RMM: 2 -0.712696160562E-01 0.68322E-02 -0.71945E-03 20884 0.569E-02 0.229E-01
RMM: 3 -0.609851879199E-01 0.10284E-01 -0.19434E-03 21870 0.246E-02 0.116E-01
RMM: 4 -0.504639660618E-01 0.10521E-01 -0.16714E-03 22243 0.210E-02 0.192E-02
RMM: 5 -0.515407092902E-01 -0.10767E-02 -0.30388E-05 22604 0.423E-03 0.754E-03
RMM: 6 -0.516451472625E-01 -0.10444E-03 -0.17652E-06 23221 0.993E-04 0.212E-03
RMM: 7 -0.516711204464E-01 -0.25973E-04 -0.31593E-07 23854 0.403E-04 0.956E-04
RMM: 8 -0.516931918656E-01 -0.22071E-04 0.13920E-07 24206 0.256E-04 0.409E-04
RMM: 9 -0.516851739667E-01 0.80179E-05 0.21258E-07 25562 0.166E-04 0.201E-04
first order change of Fermi-energy -1.915068715016011E-002
force on displaced ion 117 direction 3 : 4.340 4.607 -43.985
Born effective charge ion 117 direction 3 : -0.004 -0.124 -0.560
Linear response progress:
Degree of freedom: 352/***
N E dE d eps ncg rms rms(c)
RMM: 1 -0.697036399739E-01 -0.69704E-01 0.87639E-02 25931 0.249E-01
RMM: 2 -0.643753363899E-01 0.53283E-02 -0.70638E-03 20780 0.545E-02 0.200E-01
RMM: 3 -0.551733986802E-01 0.92019E-02 -0.16069E-03 22195 0.236E-02 0.995E-02
RMM: 4 -0.465750367391E-01 0.85984E-02 -0.10824E-03 22264 0.181E-02 0.188E-02
RMM: 5 -0.470868735182E-01 -0.51184E-03 -0.27138E-05 22658 0.379E-03 0.759E-03
RMM: 6 -0.472251915137E-01 -0.13832E-03 -0.43132E-06 23232 0.937E-04 0.191E-03