Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H N O
POSCAR found : 4 types and 200 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
creating 32 CUFFT plans with grid size 70 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.363126707766E+04 0.36313E+04 -0.27482E+05 6960 0.110E+03
DAV: 2 -0.105164249431E+04 -0.46829E+04 -0.45115E+04 8976 0.288E+02
DAV: 3 -0.150494106208E+04 -0.45330E+03 -0.44814E+03 8079 0.951E+01
DAV: 4 -0.151715578264E+04 -0.12215E+02 -0.12165E+02 8493 0.168E+01
DAV: 5 -0.151756644167E+04 -0.41066E+00 -0.41009E+00 8826 0.287E+00 0.606E+01
DAV: 6 -0.143052783120E+04 0.87039E+02 -0.16657E+02 7755 0.190E+01 0.340E+01
DAV: 7 -0.141314211747E+04 0.17386E+02 -0.51654E+01 8322 0.125E+01 0.170E+01
DAV: 8 -0.141017330351E+04 0.29688E+01 -0.14305E+01 8232 0.618E+00 0.689E+00
DAV: 9 -0.141019371445E+04 -0.20411E-01 -0.22673E+00 8286 0.271E+00 0.279E+00
DAV: 10 -0.141016246955E+04 0.31245E-01 -0.47437E-01 7926 0.132E+00 0.881E-01
DAV: 11 -0.141017482033E+04 -0.12351E-01 -0.11053E-01 7818 0.581E-01 0.434E-01
DAV: 12 -0.141017866636E+04 -0.38460E-02 -0.15277E-02 7755 0.250E-01 0.240E-01
DAV: 13 -0.141018032364E+04 -0.16573E-02 -0.51597E-03 7881 0.156E-01 0.140E-01
DAV: 14 -0.141017955379E+04 0.76985E-03 -0.24562E-03 7836 0.117E-01 0.678E-02
DAV: 15 -0.141017886167E+04 0.69211E-03 -0.11602E-03 8367 0.758E-02 0.428E-02
DAV: 16 -0.141017864593E+04 0.21574E-03 -0.27772E-04 8205 0.366E-02 0.263E-02
DAV: 17 -0.141017857946E+04 0.66476E-04 -0.60968E-05 7962 0.194E-02 0.137E-02
DAV: 18 -0.141017856304E+04 0.16415E-04 -0.24112E-05 5910 0.142E-02 0.674E-03
DAV: 19 -0.141017856212E+04 0.91857E-06 -0.14853E-05 5280 0.869E-03
1 F= -.14101786E+04 E0= -.14101786E+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 -0.141017856182E+04 0.30106E-06 -0.59864E-06 9663 0.479E-03
DAV: 2 -0.141017856191E+04 -0.84758E-07 -0.84756E-07 8295 0.147E-03
DAV: 3 -0.141017856191E+04 -0.98225E-09 -0.98047E-09 4911 0.164E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.335834324982E+04 -0.33583E+04 -0.32114E+03 19699 0.103E+02
RMM: 2 -0.244327240446E+04 0.91507E+03 -0.52364E+02 11730 0.324E+01
RMM: 3 -0.245047328734E+04 -0.72009E+01 -0.21656E+01 12153 0.595E+00
RMM: 4 -0.245111821252E+04 -0.64493E+00 -0.99828E-01 12425 0.126E+00
RMM: 5 -0.245114676062E+04 -0.28548E-01 -0.98690E-02 12408 0.328E-01
RMM: 6 -0.245115035763E+04 -0.35970E-02 -0.92220E-03 12739 0.960E-02
RMM: 7 -0.245115064532E+04 -0.28768E-03 -0.40364E-03 13429 0.476E-02
RMM: 8 -0.245115067136E+04 -0.26040E-04 -0.32578E-03 13697 0.371E-02
RMM: 9 -0.245115065116E+04 0.20193E-04 -0.19575E-03 13754 0.359E-02
RMM: 10 -0.245115067355E+04 -0.22390E-04 -0.42944E-03 14020 0.358E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.291617587541E+04 -0.29162E+04 -0.32620E+02 17713 0.103E+02
RMM: 2 -0.243902654091E+04 0.47715E+03 -0.39503E+02 11685 0.272E+01
RMM: 3 -0.244451992590E+04 -0.54934E+01 -0.13850E+01 12188 0.481E+00
RMM: 4 -0.244491487217E+04 -0.39495E+00 -0.74604E-01 12576 0.106E+00
RMM: 5 -0.244493538325E+04 -0.20511E-01 -0.68002E-02 12567 0.279E-01
RMM: 6 -0.244493774932E+04 -0.23661E-02 -0.84183E-03 12714 0.845E-02
RMM: 7 -0.244493799508E+04 -0.24576E-03 -0.45734E-03 13402 0.428E-02
RMM: 8 -0.244493802155E+04 -0.26466E-04 -0.43140E-03 13581 0.335E-02
RMM: 9 -0.244493803153E+04 -0.99797E-05 -0.36719E-03 13618 0.323E-02
RMM: 10 -0.244493803177E+04 -0.23829E-06 -0.58161E-03 13850 0.322E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.316248422239E+04 -0.31625E+04 -0.20560E+03 19006 0.103E+02
RMM: 2 -0.243840092341E+04 0.72408E+03 -0.47546E+02 11680 0.309E+01
RMM: 3 -0.244603546584E+04 -0.76345E+01 -0.20192E+01 12117 0.574E+00
RMM: 4 -0.244665439509E+04 -0.61893E+00 -0.10391E+00 12481 0.125E+00
RMM: 5 -0.244668500042E+04 -0.30605E-01 -0.96646E-02 12538 0.324E-01
RMM: 6 -0.244668864426E+04 -0.36438E-02 -0.86524E-03 12685 0.942E-02
RMM: 7 -0.244668896943E+04 -0.32517E-03 -0.31765E-03 13408 0.454E-02
RMM: 8 -0.244668899314E+04 -0.23706E-04 -0.23134E-03 13642 0.346E-02
RMM: 9 -0.244668898699E+04 0.61426E-05 -0.23551E-03 13688 0.332E-02
RMM: 10 -0.244668899683E+04 -0.98338E-05 -0.20805E-03 13900 0.332E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.264417308013E+02 -0.26442E+02 -0.15918E+02 13549 0.495E+00
RMM: 2 -0.307689773353E+02 -0.43272E+01 -0.75632E-01 11542 0.966E-01
RMM: 3 -0.307890223783E+02 -0.20045E-01 -0.38512E-02 12096 0.155E-01
RMM: 4 -0.307907725470E+02 -0.17502E-02 -0.22202E-03 12207 0.380E-02
RMM: 5 -0.307908713337E+02 -0.98787E-04 -0.26439E-04 12021 0.106E-02
RMM: 6 -0.307908840355E+02 -0.12702E-04 -0.35906E-05 11792 0.418E-03
RMM: 7 -0.307908854812E+02 -0.14457E-05 -0.21014E-05 11916 0.271E-03
change of polarisation eV/A/(eV/A) component 1 : 61.582 4.119 6.331
dielectric tensor component 1 : 5.461 0.298 0.459
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165189814172E+02 -0.16519E+02 -0.83198E+01 13689 0.429E+00
RMM: 2 -0.187824725554E+02 -0.22635E+01 -0.51844E-01 11558 0.885E-01
RMM: 3 -0.187962579772E+02 -0.13785E-01 -0.22627E-02 12089 0.136E-01
RMM: 4 -0.187973580965E+02 -0.11001E-02 -0.12991E-03 12207 0.324E-02
RMM: 5 -0.187974190287E+02 -0.60932E-04 -0.16148E-04 12079 0.858E-03
RMM: 6 -0.187974248546E+02 -0.58259E-05 -0.22105E-05 11849 0.333E-03
change of polarisation eV/A/(eV/A) component 2 : 4.119 37.595 -5.359
dielectric tensor component 2 : 0.298 3.723 -0.388
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.212180727586E+02 -0.21218E+02 -0.11781E+02 13519 0.472E+00
RMM: 2 -0.243560802760E+02 -0.31380E+01 -0.67051E-01 11569 0.948E-01
RMM: 3 -0.243740583691E+02 -0.17978E-01 -0.31351E-02 12052 0.148E-01
RMM: 4 -0.243755599793E+02 -0.15016E-02 -0.18068E-03 12198 0.358E-02
RMM: 5 -0.243756452239E+02 -0.85245E-04 -0.22394E-04 12061 0.970E-03
RMM: 6 -0.243756539328E+02 -0.87089E-05 -0.28013E-05 11794 0.373E-03
change of polarisation eV/A/(eV/A) component 3 : 6.331 -5.359 48.752
dielectric tensor component 3 : 0.459 -0.388 4.531
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.264417308013E+02 -0.26442E+02 -0.15918E+02 13549 0.495E+00
RMM: 2 -0.307689773353E+02 -0.43272E+01 -0.75632E-01 11542 0.966E-01 0.154E+01
RMM: 3 -0.216078624978E+02 0.91611E+01 -0.27094E+01 11872 0.534E+00 0.108E+01
RMM: 4 -0.203895291241E+02 0.12183E+01 -0.79069E+00 11766 0.258E+00 0.331E+00
RMM: 5 -0.186386412435E+02 0.17509E+01 -0.70711E-01 12132 0.854E-01 0.162E+00
RMM: 6 -0.174223806922E+02 0.12163E+01 -0.26163E-01 12031 0.530E-01 0.853E-01
RMM: 7 -0.171420756319E+02 0.28031E+00 -0.30163E-01 12137 0.222E-01 0.498E-01
RMM: 8 -0.169213434035E+02 0.22073E+00 -0.16895E-01 12036 0.163E-01 0.232E-01
RMM: 9 -0.168597072179E+02 0.61636E-01 -0.14907E-01 12396 0.784E-02 0.123E-01
RMM: 10 -0.168451595415E+02 0.14548E-01 -0.10532E-01 12355 0.460E-02 0.647E-02
RMM: 11 -0.168497821466E+02 -0.46226E-02 -0.81140E-02 12575 0.253E-02 0.358E-02
RMM: 12 -0.168553986858E+02 -0.56165E-02 -0.67662E-02 12764 0.138E-02 0.178E-02
RMM: 13 -0.168650471836E+02 -0.96485E-02 -0.10322E-01 13091 0.103E-02 0.765E-03
RMM: 14 -0.168726648245E+02 -0.76176E-02 -0.16269E-01 13895 0.642E-03 0.454E-03
RMM: 15 -0.168781777571E+02 -0.55129E-02 -0.20856E-01 14296 0.571E-03 0.236E-03
RMM: 16 -0.168819223859E+02 -0.37446E-02 -0.24522E-01 14511 0.531E-03 0.114E-03
RMM: 17 -0.168824142140E+02 -0.49183E-03 -0.25172E-01 14597 0.516E-03 0.693E-04
RMM: 18 -0.168819542257E+02 0.45999E-03 -0.24945E-01 14884 0.513E-03 0.316E-04
RMM: 19 -0.168794430007E+02 0.25112E-02 -0.22449E-01 15089 0.510E-03 0.167E-04
RMM: 20 -0.168766720248E+02 0.27710E-02 -0.19739E-01 15384 0.509E-03 0.947E-05
RMM: 21 -0.168753712747E+02 0.13008E-02 -0.18420E-01 15612 0.508E-03 0.463E-05
RMM: 22 -0.168773434297E+02 -0.19722E-02 -0.20407E-01 15815 0.507E-03 0.242E-05
RMM: 23 -0.168765957518E+02 0.74768E-03 -0.19605E-01 16038 0.507E-03 0.152E-05
RMM: 24 -0.168756469126E+02 0.94884E-03 -0.18653E-01 16140 0.506E-03 0.972E-06
change of polarisation eV/A/(eV/A) component 1 : 42.817 0.350 4.408
dielectric tensor component 1 : 4.102 0.025 0.319
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165189814172E+02 -0.16519E+02 -0.83198E+01 13689 0.429E+00
RMM: 2 -0.187824725554E+02 -0.22635E+01 -0.51844E-01 11558 0.885E-01 0.110E+01
RMM: 3 -0.127490356649E+02 0.60334E+01 -0.13454E+01 11867 0.379E+00 0.745E+00
RMM: 4 -0.117982019492E+02 0.95083E+00 -0.44831E+00 11852 0.189E+00 0.253E+00
RMM: 5 -0.103177630592E+02 0.14804E+01 -0.68067E-01 12111 0.803E-01 0.121E+00
RMM: 6 -0.945724257051E+01 0.86052E+00 -0.26157E-01 12160 0.480E-01 0.779E-01
RMM: 7 -0.922896556125E+01 0.22828E+00 -0.64012E-02 12177 0.227E-01 0.516E-01
RMM: 8 -0.905144639649E+01 0.17752E+00 -0.43540E-03 12172 0.192E-01 0.233E-01
RMM: 9 -0.903248282462E+01 0.18964E-01 0.35921E-02 12370 0.838E-02 0.144E-01
RMM: 10 -0.904481777075E+01 -0.12335E-01 0.64924E-02 12338 0.471E-02 0.618E-02
RMM: 11 -0.905586414729E+01 -0.11046E-01 0.93595E-02 12517 0.237E-02 0.314E-02
RMM: 12 -0.905717092688E+01 -0.13068E-02 0.13921E-01 12800 0.132E-02 0.163E-02
RMM: 13 -0.906003839097E+01 -0.28675E-02 0.15302E-01 12961 0.105E-02 0.653E-03
RMM: 14 -0.906807021112E+01 -0.80318E-02 0.86470E-02 13797 0.719E-03 0.379E-03
RMM: 15 -0.907843983267E+01 -0.10370E-01 -0.11636E-02 14140 0.637E-03 0.200E-03
RMM: 16 -0.908106317414E+01 -0.26233E-02 -0.37871E-02 14201 0.604E-03 0.101E-03
RMM: 17 -0.907628160432E+01 0.47816E-02 0.89443E-03 14161 0.591E-03 0.618E-04
RMM: 18 -0.907058695107E+01 0.56947E-02 0.64461E-02 14408 0.587E-03 0.309E-04
RMM: 19 -0.906926334088E+01 0.13236E-02 0.77899E-02 14623 0.585E-03 0.158E-04
RMM: 20 -0.907461511454E+01 -0.53518E-02 0.24164E-02 14857 0.583E-03 0.101E-04
RMM: 21 -0.907914760771E+01 -0.45325E-02 -0.20585E-02 15090 0.582E-03 0.610E-05
RMM: 22 -0.907826228913E+01 0.88532E-03 -0.12437E-02 15267 0.582E-03 0.431E-05
RMM: 23 -0.907382592911E+01 0.44364E-02 0.32520E-02 15396 0.582E-03 0.302E-05
RMM: 24 -0.907053039115E+01 0.32955E-02 0.64758E-02 15491 0.582E-03 0.263E-05
RMM: 25 -0.907371047952E+01 -0.31801E-02 0.33570E-02 15528 0.581E-03 0.202E-05
RMM: 26 -0.907784989859E+01 -0.41394E-02 -0.78315E-03 15579 0.581E-03 0.214E-05
RMM: 27 -0.907851691019E+01 -0.66701E-03 -0.14547E-02 15614 0.581E-03 0.145E-05
RMM: 28 -0.907521062925E+01 0.33063E-02 0.18438E-02 15619 0.581E-03 0.162E-05
RMM: 29 -0.907152087264E+01 0.36898E-02 0.55491E-02 15639 0.581E-03 0.136E-05
RMM: 30 -0.907249910042E+01 -0.97823E-03 0.45472E-02 15648 0.581E-03 0.152E-05
RMM: 31 -0.907680207883E+01 -0.43030E-02 0.25685E-03 15666 0.581E-03 0.155E-05
RMM: 32 -0.907882796543E+01 -0.20259E-02 -0.17604E-02 15690 0.581E-03 0.143E-05
change of polarisation eV/A/(eV/A) component 2 : 0.350 24.266 -3.111
dielectric tensor component 2 : 0.025 2.758 -0.225
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.212180727586E+02 -0.21218E+02 -0.11781E+02 13519 0.472E+00
RMM: 2 -0.243560802760E+02 -0.31380E+01 -0.67051E-01 11569 0.948E-01 0.152E+01
RMM: 3 -0.149996224020E+02 0.93565E+01 -0.28702E+01 11762 0.535E+00 0.113E+01
RMM: 4 -0.136497771532E+02 0.13498E+01 -0.80637E+00 11682 0.270E+00 0.283E+00
RMM: 5 -0.118030148227E+02 0.18468E+01 -0.80731E-01 12104 0.979E-01 0.132E+00
RMM: 6 -0.108660733216E+02 0.93694E+00 -0.19940E-01 12182 0.518E-01 0.897E-01
RMM: 7 -0.106033006994E+02 0.26277E+00 0.14707E-02 12132 0.247E-01 0.622E-01
RMM: 8 -0.103957250193E+02 0.20758E+00 -0.64900E-03 12163 0.216E-01 0.251E-01
RMM: 9 -0.103494078440E+02 0.46317E-01 0.75844E-02 12436 0.946E-02 0.145E-01
RMM: 10 -0.103553333623E+02 -0.59255E-02 0.77724E-02 12471 0.481E-02 0.721E-02
RMM: 11 -0.103672016165E+02 -0.11868E-01 0.93582E-02 12559 0.288E-02 0.343E-02
RMM: 12 -0.103724737557E+02 -0.52721E-02 0.12047E-01 13012 0.166E-02 0.176E-02
RMM: 13 -0.103753651575E+02 -0.28914E-02 0.13233E-01 13208 0.126E-02 0.816E-03
RMM: 14 -0.103767682551E+02 -0.14031E-02 0.13935E-01 14059 0.961E-03 0.475E-03
RMM: 15 -0.103754408416E+02 0.13274E-02 0.16164E-01 14796 0.854E-03 0.255E-03
RMM: 16 -0.103734803227E+02 0.19605E-02 0.18246E-01 15083 0.814E-03 0.121E-03
RMM: 17 -0.103754591840E+02 -0.19789E-02 0.16153E-01 15157 0.795E-03 0.724E-04
RMM: 18 -0.103791876195E+02 -0.37284E-02 0.12380E-01 15402 0.791E-03 0.333E-04
RMM: 19 -0.103791906765E+02 -0.30570E-05 0.12317E-01 15634 0.788E-03 0.182E-04
RMM: 20 -0.103753347021E+02 0.38560E-02 0.16228E-01 15790 0.787E-03 0.109E-04
RMM: 21 -0.103738358818E+02 0.14988E-02 0.17607E-01 16048 0.787E-03 0.725E-05
RMM: 22 -0.103766097541E+02 -0.27739E-02 0.14934E-01 16193 0.786E-03 0.513E-05
RMM: 23 -0.103779398458E+02 -0.13301E-02 0.13511E-01 16371 0.786E-03 0.387E-05
RMM: 24 -0.103770508990E+02 0.88895E-03 0.14522E-01 16455 0.786E-03 0.326E-05
RMM: 25 -0.103741732411E+02 0.28777E-02 0.17293E-01 16560 0.786E-03 0.287E-05
RMM: 26 -0.103754055749E+02 -0.12323E-02 0.16140E-01 16590 0.786E-03 0.246E-05
RMM: 27 -0.103768634462E+02 -0.14579E-02 0.14594E-01 16673 0.785E-03 0.247E-05
RMM: 28 -0.103767761862E+02 0.87260E-04 0.14765E-01 16688 0.785E-03 0.185E-05
RMM: 29 -0.103733584668E+02 0.34177E-02 0.18114E-01 16714 0.785E-03 0.197E-05
RMM: 30 -0.103748150152E+02 -0.14565E-02 0.16714E-01 16740 0.785E-03 0.155E-05
RMM: 31 -0.103768674257E+02 -0.20524E-02 0.14638E-01 16760 0.785E-03 0.183E-05
RMM: 32 -0.103761574398E+02 0.70999E-03 0.15402E-01 16769 0.785E-03 0.122E-05
RMM: 33 -0.103732023396E+02 0.29551E-02 0.18301E-01 16807 0.785E-03 0.149E-05
RMM: 34 -0.103756124507E+02 -0.24101E-02 0.15953E-01 16807 0.785E-03 0.123E-05
RMM: 35 -0.103767919981E+02 -0.11795E-02 0.14728E-01 16816 0.785E-03 0.165E-05
RMM: 36 -0.103757972974E+02 0.99470E-03 0.15747E-01 16822 0.785E-03 0.114E-05
RMM: 37 -0.103744263079E+02 0.13710E-02 0.17069E-01 16830 0.785E-03 0.145E-05
RMM: 38 -0.103752555715E+02 -0.82926E-03 0.16289E-01 16812 0.785E-03 0.140E-05
RMM: 39 -0.103763727104E+02 -0.11171E-02 0.15118E-01 16831 0.785E-03 0.164E-05
RMM: 40 -0.103760068149E+02 0.36590E-03 0.15522E-01 16811 0.785E-03 0.141E-05
RMM: 41 -0.103743575064E+02 0.16493E-02 0.17124E-01 16824 0.785E-03 0.162E-05
RMM: 42 -0.103753615499E+02 -0.10040E-02 0.16154E-01 16821 0.785E-03 0.166E-05
RMM: 43 -0.103766591391E+02 -0.12976E-02 0.14828E-01 16828 0.785E-03 0.183E-05
RMM: 44 -0.103753891439E+02 0.12700E-02 0.16117E-01 16811 0.785E-03 0.163E-05
RMM: 45 -0.103747049136E+02 0.68423E-03 0.16754E-01 16831 0.785E-03 0.175E-05
change of polarisation eV/A/(eV/A) component 3 : 4.408 -3.111 28.266
dielectric tensor component 3 : 0.319 -0.225 3.048
Linear response DOF= 600
Linear response progress:
Degree of freedom: 1/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139099234230E+00 -0.13910E+00 0.42914E-02 19581 0.438E-01
RMM: 2 -0.112167561216E+00 0.26932E-01 -0.14548E-02 11286 0.140E-01 0.292E-01
RMM: 3 -0.106151480188E+00 0.60161E-02 -0.52685E-03 11530 0.652E-02 0.145E-01
RMM: 4 -0.103675650047E+00 0.24758E-02 -0.71522E-04 11786 0.268E-02 0.689E-02
RMM: 5 -0.102458689707E+00 0.12170E-02 -0.14493E-04 11714 0.118E-02 0.271E-02
RMM: 6 -0.102095443333E+00 0.36325E-03 -0.23322E-05 11759 0.480E-03 0.807E-03
RMM: 7 -0.102110506467E+00 -0.15063E-04 -0.24993E-06 12091 0.163E-03 0.374E-03
RMM: 8 -0.102147635326E+00 -0.37129E-04 -0.51024E-07 11897 0.781E-04 0.141E-03
RMM: 9 -0.102174452391E+00 -0.26817E-04 -0.21572E-07 12225 0.439E-04 0.548E-04
RMM: 10 -0.102175948742E+00 -0.14964E-05 -0.98046E-08 12629 0.198E-04 0.361E-04
first order change of Fermi-energy -2.718194807631580E-002
force on displaced ion 1 direction 1 : -73.665 -0.677 -20.803
Born effective charge ion 1 direction 1 : -1.629 0.530 -0.218
Linear response progress:
Degree of freedom: 2/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105216221633E+00 -0.10522E+00 0.12451E-02 17505 0.356E-01
RMM: 2 -0.969474666523E-01 0.82688E-02 -0.73320E-03 11458 0.952E-02 0.222E-01
RMM: 3 -0.934683192311E-01 0.34791E-02 -0.16206E-03 11639 0.382E-02 0.113E-01
RMM: 4 -0.910806095337E-01 0.23877E-02 -0.50304E-04 11600 0.220E-02 0.356E-02
RMM: 5 -0.907632964350E-01 0.31731E-03 -0.48995E-05 11895 0.687E-03 0.151E-02
RMM: 6 -0.908352051634E-01 -0.71909E-04 -0.64940E-06 11846 0.253E-03 0.588E-03
RMM: 7 -0.909442568308E-01 -0.10905E-03 -0.13245E-06 11896 0.120E-03 0.231E-03
RMM: 8 -0.909912312314E-01 -0.46974E-04 -0.27483E-07 12174 0.548E-04 0.579E-04
RMM: 9 -0.909963375369E-01 -0.51063E-05 -0.25915E-08 12651 0.196E-04 0.281E-04
first order change of Fermi-energy -5.287015782529103E-003
force on displaced ion 1 direction 2 : -0.675 -23.907 -21.181
Born effective charge ion 1 direction 2 : 0.454 -0.136 0.096
Linear response progress:
Degree of freedom: 3/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131219248117E+00 -0.13122E+00 0.43447E-02 19678 0.425E-01
RMM: 2 -0.108563353015E+00 0.22656E-01 -0.12849E-02 11270 0.133E-01 0.276E-01
RMM: 3 -0.103290019744E+00 0.52733E-02 -0.41542E-03 11516 0.578E-02 0.138E-01
RMM: 4 -0.100584871230E+00 0.27051E-02 -0.58856E-04 11700 0.245E-02 0.579E-02
RMM: 5 -0.994755489040E-01 0.11093E-02 -0.10606E-04 11590 0.104E-02 0.188E-02
RMM: 6 -0.993221529609E-01 0.15340E-03 -0.10889E-05 11878 0.339E-03 0.653E-03
RMM: 7 -0.993921991527E-01 -0.70046E-04 -0.18555E-06 11940 0.146E-03 0.295E-03
RMM: 8 -0.994239669012E-01 -0.31768E-04 -0.40488E-07 12114 0.695E-04 0.836E-04
RMM: 9 -0.994327194190E-01 -0.87525E-05 -0.12073E-08 12440 0.245E-04 0.431E-04
first order change of Fermi-energy -9.518467601243863E-003
force on displaced ion 1 direction 3 : -20.800 -21.182 -56.731
Born effective charge ion 1 direction 3 : -0.625 0.227 -0.000
Linear response progress:
Degree of freedom: 4/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140902968406E+00 -0.14090E+00 0.24365E-02 19801 0.440E-01
RMM: 2 -0.111615307272E+00 0.29288E-01 -0.13793E-02 11281 0.140E-01 0.293E-01
RMM: 3 -0.105579220008E+00 0.60361E-02 -0.57647E-03 11484 0.666E-02 0.143E-01
RMM: 4 -0.103307633126E+00 0.22716E-02 -0.54408E-04 11680 0.244E-02 0.713E-02
RMM: 5 -0.101821728994E+00 0.14859E-02 -0.15630E-04 11658 0.124E-02 0.240E-02
RMM: 6 -0.101467948442E+00 0.35378E-03 -0.17867E-05 11880 0.432E-03 0.755E-03
RMM: 7 -0.101501615829E+00 -0.33667E-04 -0.21776E-06 12114 0.154E-03 0.382E-03
RMM: 8 -0.101544472969E+00 -0.42857E-04 -0.65484E-07 11913 0.861E-04 0.113E-03
RMM: 9 -0.101558858668E+00 -0.14386E-04 -0.73062E-08 12322 0.343E-04 0.447E-04
RMM: 10 -0.101560189213E+00 -0.13305E-05 0.17104E-08 12783 0.198E-04 0.262E-04
first order change of Fermi-energy -4.274407276283476E-003
force on displaced ion 2 direction 1 : -68.676 11.154 -12.324
Born effective charge ion 2 direction 1 : -0.605 -0.054 -0.488
Linear response progress:
Degree of freedom: 5/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104506633856E+00 -0.10451E+00 0.43754E-03 17533 0.351E-01
RMM: 2 -0.956721481559E-01 0.88345E-02 -0.72063E-03 11469 0.942E-02 0.208E-01
RMM: 3 -0.924855438514E-01 0.31866E-02 -0.14375E-03 11659 0.359E-02 0.106E-01
RMM: 4 -0.902697746207E-01 0.22158E-02 -0.42616E-04 11623 0.199E-02 0.305E-02
RMM: 5 -0.899780953771E-01 0.29168E-03 -0.24761E-05 11937 0.537E-03 0.104E-02
RMM: 6 -0.900823057259E-01 -0.10421E-03 -0.42468E-06 12030 0.204E-03 0.545E-03
RMM: 7 -0.901842129383E-01 -0.10191E-03 -0.11094E-06 11739 0.111E-03 0.127E-03
RMM: 8 -0.902141526550E-01 -0.29940E-04 -0.13581E-07 12316 0.367E-04 0.481E-04
RMM: 9 -0.902160706008E-01 -0.19179E-05 -0.49199E-08 12680 0.161E-04 0.279E-04
first order change of Fermi-energy -1.994592990870458E-002
force on displaced ion 2 direction 2 : 11.156 -25.129 -13.714
Born effective charge ion 2 direction 2 : -0.140 -0.021 -0.150
Linear response progress:
Degree of freedom: 6/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121546370727E+00 -0.12155E+00 0.20245E-02 18841 0.399E-01
RMM: 2 -0.102474655533E+00 0.19072E-01 -0.11475E-02 11407 0.123E-01 0.232E-01
RMM: 3 -0.985318992718E-01 0.39428E-02 -0.26092E-03 11518 0.475E-02 0.117E-01
RMM: 4 -0.964605859657E-01 0.20713E-02 -0.50250E-04 11801 0.218E-02 0.492E-02
RMM: 5 -0.957120476710E-01 0.74854E-03 -0.78398E-05 11762 0.884E-03 0.190E-02
RMM: 6 -0.956043579153E-01 0.10769E-03 -0.11526E-05 11901 0.339E-03 0.641E-03
RMM: 7 -0.956493839260E-01 -0.45026E-04 -0.15567E-06 12004 0.130E-03 0.290E-03
RMM: 8 -0.956903345172E-01 -0.40951E-04 -0.39334E-07 12077 0.606E-04 0.114E-03
RMM: 9 -0.957180125494E-01 -0.27678E-04 -0.18759E-07 12138 0.355E-04 0.400E-04
RMM: 10 -0.957188900217E-01 -0.87747E-06 -0.92864E-08 12863 0.160E-04 0.244E-04
first order change of Fermi-energy -2.350629448634178E-002
force on displaced ion 2 direction 3 : -12.322 -13.714 -44.688
Born effective charge ion 2 direction 3 : -0.230 -0.141 -0.416
Linear response progress:
Degree of freedom: 7/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123955423770E+00 -0.12396E+00 0.41599E-02 18571 0.399E-01
RMM: 2 -0.104120360888E+00 0.19835E-01 -0.10464E-02 11326 0.114E-01 0.254E-01
RMM: 3 -0.995017270252E-01 0.46186E-02 -0.35892E-03 11654 0.533E-02 0.126E-01
RMM: 4 -0.972142485749E-01 0.22875E-02 -0.51115E-04 11759 0.224E-02 0.547E-02
RMM: 5 -0.963032903823E-01 0.91096E-03 -0.92366E-05 11652 0.957E-03 0.227E-02
RMM: 6 -0.961432055088E-01 0.16008E-03 -0.16640E-05 11754 0.395E-03 0.635E-03
RMM: 7 -0.962026379576E-01 -0.59432E-04 -0.98146E-07 11930 0.128E-03 0.264E-03
RMM: 8 -0.962470791560E-01 -0.44441E-04 0.10130E-07 12109 0.646E-04 0.866E-04
RMM: 9 -0.962585887114E-01 -0.11510E-04 0.46481E-07 12347 0.245E-04 0.408E-04
RMM: 10 -0.962596241966E-01 -0.10355E-05 0.52768E-07 12607 0.156E-04 0.241E-04
first order change of Fermi-energy -2.973365919267668E-003
force on displaced ion 3 direction 1 : -51.750 18.344 -2.282
Born effective charge ion 3 direction 1 : 0.111 0.027 0.144
Linear response progress:
Degree of freedom: 8/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.102638154439E+00 -0.10264E+00 0.16703E-02 16460 0.341E-01
RMM: 2 -0.933655239316E-01 0.92726E-02 -0.68829E-03 11344 0.847E-02 0.210E-01
RMM: 3 -0.909179476341E-01 0.24476E-02 -0.11150E-03 11480 0.311E-02 0.111E-01
RMM: 4 -0.886890148090E-01 0.22289E-02 -0.47819E-04 11467 0.199E-02 0.250E-02
RMM: 5 -0.886177388683E-01 0.71276E-04 -0.18132E-05 11937 0.470E-03 0.102E-02
RMM: 6 -0.887410436358E-01 -0.12330E-03 -0.42767E-06 11957 0.208E-03 0.497E-03
RMM: 7 -0.888380092390E-01 -0.96966E-04 -0.10350E-06 11840 0.108E-03 0.156E-03
RMM: 8 -0.888698952853E-01 -0.31886E-04 -0.15452E-07 12233 0.467E-04 0.688E-04
RMM: 9 -0.888759012816E-01 -0.60060E-05 0.11818E-08 12477 0.219E-04 0.331E-04
first order change of Fermi-energy -1.187848570612937E-002
force on displaced ion 3 direction 2 : 18.342 -36.487 -20.433
Born effective charge ion 3 direction 2 : 0.009 -0.025 0.086
Linear response progress:
Degree of freedom: 9/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118867683327E+00 -0.11887E+00 0.26377E-02 18235 0.387E-01
RMM: 2 -0.100987906710E+00 0.17880E-01 -0.92195E-03 11378 0.106E-01 0.234E-01
RMM: 3 -0.974877608578E-01 0.35001E-02 -0.24957E-03 11648 0.449E-02 0.120E-01
RMM: 4 -0.954387492272E-01 0.20490E-02 -0.44496E-04 11686 0.203E-02 0.490E-02
RMM: 5 -0.946362780280E-01 0.80247E-03 -0.81028E-05 11732 0.875E-03 0.189E-02
RMM: 6 -0.945562289591E-01 0.80049E-04 -0.12438E-05 11919 0.344E-03 0.614E-03
RMM: 7 -0.946320559637E-01 -0.75827E-04 -0.15644E-06 11928 0.123E-03 0.239E-03
RMM: 8 -0.946770434526E-01 -0.44987E-04 -0.57465E-07 12138 0.626E-04 0.896E-04
RMM: 9 -0.946892716135E-01 -0.12228E-04 -0.21514E-07 12297 0.270E-04 0.423E-04
RMM: 10 -0.946898291980E-01 -0.55758E-06 -0.19534E-07 12638 0.162E-04 0.262E-04
first order change of Fermi-energy -2.215419873944358E-002
force on displaced ion 3 direction 3 : -2.283 -20.434 -46.524
Born effective charge ion 3 direction 3 : -0.298 0.099 0.091
Linear response progress:
Degree of freedom: 10/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132349732572E+00 -0.13235E+00 0.76367E-02 18695 0.428E-01
RMM: 2 -0.111204754518E+00 0.21145E-01 -0.10290E-02 11215 0.119E-01 0.301E-01
RMM: 3 -0.105001040609E+00 0.62037E-02 -0.60114E-03 11397 0.659E-02 0.145E-01
RMM: 4 -0.102589573213E+00 0.24115E-02 -0.47247E-04 11594 0.223E-02 0.675E-02
RMM: 5 -0.101008916214E+00 0.15807E-02 -0.13587E-04 11329 0.118E-02 0.159E-02
RMM: 6 -0.100926474727E+00 0.82441E-04 -0.96803E-06 12036 0.326E-03 0.659E-03
RMM: 7 -0.100998172328E+00 -0.71698E-04 -0.18004E-06 11811 0.142E-03 0.269E-03
RMM: 8 -0.101033243708E+00 -0.35071E-04 -0.52910E-07 12143 0.712E-04 0.102E-03
RMM: 9 -0.101040555402E+00 -0.73117E-05 -0.82299E-08 12284 0.274E-04 0.476E-04
first order change of Fermi-energy 4.269037072301973E-003
force on displaced ion 4 direction 1 : -69.317 16.537 -8.057
Born effective charge ion 4 direction 1 : 0.284 -0.281 -0.290
Linear response progress:
Degree of freedom: 11/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104963722708E+00 -0.10496E+00 0.19647E-02 16945 0.351E-01
RMM: 2 -0.954126461070E-01 0.95511E-02 -0.65644E-03 11303 0.875E-02 0.228E-01
RMM: 3 -0.923064109383E-01 0.31062E-02 -0.17669E-03 11378 0.379E-02 0.118E-01
RMM: 4 -0.902262735968E-01 0.20801E-02 -0.43321E-04 11326 0.195E-02 0.376E-02
RMM: 5 -0.897734325550E-01 0.45284E-03 -0.36705E-05 11674 0.641E-03 0.127E-02
RMM: 6 -0.898816912062E-01 -0.10826E-03 -0.62554E-06 12029 0.256E-03 0.645E-03
RMM: 7 -0.900140741089E-01 -0.13238E-03 -0.18537E-06 11716 0.141E-03 0.163E-03
RMM: 8 -0.900450630589E-01 -0.30989E-04 -0.23146E-07 12176 0.486E-04 0.820E-04
RMM: 9 -0.900525805838E-01 -0.75175E-05 -0.87604E-08 12339 0.246E-04 0.373E-04
first order change of Fermi-energy 2.309374260536234E-002
force on displaced ion 4 direction 2 : 16.536 -33.400 -24.425
Born effective charge ion 4 direction 2 : -0.291 0.084 0.012
Linear response progress:
Degree of freedom: 12/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121603335424E+00 -0.12160E+00 0.52829E-02 18500 0.399E-01
RMM: 2 -0.103788674362E+00 0.17815E-01 -0.96768E-03 11316 0.112E-01 0.261E-01
RMM: 3 -0.995089427961E-01 0.42797E-02 -0.30535E-03 11374 0.495E-02 0.133E-01
RMM: 4 -0.968790588030E-01 0.26299E-02 -0.61116E-04 11569 0.233E-02 0.465E-02
RMM: 5 -0.960814381014E-01 0.79762E-03 -0.53029E-05 11652 0.771E-03 0.130E-02
RMM: 6 -0.960861564549E-01 -0.47184E-05 -0.62077E-06 12041 0.267E-03 0.600E-03
first order change of Fermi-energy 1.300429406855264E-002
force on displaced ion 4 direction 3 : -8.046 -24.589 -54.612
Born effective charge ion 4 direction 3 : -0.003 -0.039 0.141
Linear response progress:
Degree of freedom: 13/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136179472376E+00 -0.13618E+00 0.17531E-02 18865 0.426E-01
RMM: 2 -0.109743270426E+00 0.26436E-01 -0.10622E-02 11209 0.118E-01 0.292E-01
RMM: 3 -0.104021407349E+00 0.57219E-02 -0.51395E-03 11423 0.616E-02 0.142E-01
RMM: 4 -0.101504911900E+00 0.25165E-02 -0.52472E-04 11607 0.231E-02 0.635E-02
RMM: 5 -0.100200664240E+00 0.13042E-02 -0.10002E-04 11494 0.103E-02 0.175E-02
RMM: 6 -0.100055796080E+00 0.14487E-03 -0.10525E-05 11997 0.329E-03 0.606E-03
RMM: 7 -0.100108356119E+00 -0.52560E-04 -0.15285E-06 11869 0.135E-03 0.257E-03
RMM: 8 -0.100137999211E+00 -0.29643E-04 -0.33575E-07 12161 0.676E-04 0.989E-04
RMM: 9 -0.100144398057E+00 -0.63988E-05 0.13186E-08 12295 0.266E-04 0.497E-04
first order change of Fermi-energy -6.192340133264196E-002
force on displaced ion 5 direction 1 : -68.753 13.987 -13.318
Born effective charge ion 5 direction 1 : -0.405 0.256 0.216
Linear response progress:
Degree of freedom: 14/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.103130979440E+00 -0.10313E+00 0.23708E-02 17121 0.354E-01
RMM: 2 -0.943423105490E-01 0.87887E-02 -0.67836E-03 11211 0.877E-02 0.207E-01
RMM: 3 -0.913583961638E-01 0.29839E-02 -0.16693E-03 11368 0.374E-02 0.106E-01
RMM: 4 -0.894575641551E-01 0.19008E-02 -0.36286E-04 11569 0.184E-02 0.365E-02
RMM: 5 -0.890178381882E-01 0.43973E-03 -0.33768E-05 11689 0.614E-03 0.115E-02
RMM: 6 -0.890869778532E-01 -0.69140E-04 -0.42590E-06 12010 0.217E-03 0.519E-03
RMM: 7 -0.891957001791E-01 -0.10872E-03 -0.89896E-07 11822 0.105E-03 0.193E-03
RMM: 8 -0.892368896423E-01 -0.41189E-04 -0.20538E-07 12183 0.485E-04 0.672E-04
RMM: 9 -0.892456852841E-01 -0.87956E-05 -0.90080E-09 12419 0.193E-04 0.308E-04
first order change of Fermi-energy 2.470809469609092E-002
force on displaced ion 5 direction 2 : 13.987 -28.068 -12.557
Born effective charge ion 5 direction 2 : 0.207 -0.130 0.069
Linear response progress:
Degree of freedom: 15/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111500181355E+00 -0.11150E+00 0.21041E-02 17261 0.368E-01
RMM: 2 -0.972803110853E-01 0.14220E-01 -0.78402E-03 11330 0.944E-02 0.203E-01
RMM: 3 -0.946738750387E-01 0.26064E-02 -0.12106E-03 11580 0.325E-02 0.108E-01
RMM: 4 -0.924602475366E-01 0.22136E-02 -0.45044E-04 11558 0.195E-02 0.299E-02
RMM: 5 -0.921424041165E-01 0.31784E-03 -0.30488E-05 11915 0.568E-03 0.130E-02
RMM: 6 -0.921845144163E-01 -0.42110E-04 -0.59225E-06 11920 0.235E-03 0.514E-03
RMM: 7 -0.922846662319E-01 -0.10015E-03 -0.15846E-06 11830 0.123E-03 0.140E-03
RMM: 8 -0.923097354008E-01 -0.25069E-04 -0.23005E-07 12282 0.463E-04 0.643E-04
RMM: 9 -0.923109517652E-01 -0.12164E-05 -0.92598E-08 12587 0.213E-04 0.416E-04
first order change of Fermi-energy 4.836312617005900E-002
force on displaced ion 5 direction 3 : -13.317 -12.556 -40.237
Born effective charge ion 5 direction 3 : 0.188 0.109 0.075
Linear response progress:
Degree of freedom: 16/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125563720333E+00 -0.12556E+00 0.54078E-02 18814 0.422E-01
RMM: 2 -0.105039462146E+00 0.20524E-01 -0.10250E-02 11263 0.119E-01 0.252E-01
RMM: 3 -0.100641944832E+00 0.43975E-02 -0.36142E-03 11460 0.542E-02 0.126E-01
RMM: 4 -0.985239727950E-01 0.21180E-02 -0.38912E-04 11748 0.203E-02 0.548E-02
RMM: 5 -0.973514181116E-01 0.11726E-02 -0.79254E-05 11571 0.927E-03 0.119E-02
RMM: 6 -0.973531435285E-01 -0.17254E-05 -0.55158E-06 12115 0.255E-03 0.575E-03
first order change of Fermi-energy 2.465640418587434E-002
force on displaced ion 6 direction 1 : -57.115 15.799 -13.407
Born effective charge ion 6 direction 1 : 0.149 -0.182 -0.155
Linear response progress:
Degree of freedom: 17/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.102238860359E+00 -0.10224E+00 0.39216E-02 17142 0.363E-01
RMM: 2 -0.944374754233E-01 0.78014E-02 -0.70640E-03 11365 0.933E-02 0.197E-01
RMM: 3 -0.917204131905E-01 0.27171E-02 -0.14898E-03 11499 0.365E-02 0.102E-01
RMM: 4 -0.900099371930E-01 0.17105E-02 -0.28465E-04 11560 0.172E-02 0.369E-02
RMM: 5 -0.895251715513E-01 0.48477E-03 -0.42707E-05 11722 0.677E-03 0.131E-02
RMM: 6 -0.895766092484E-01 -0.51438E-04 -0.61802E-06 11998 0.249E-03 0.545E-03
RMM: 7 -0.897099726057E-01 -0.13336E-03 -0.16657E-06 11698 0.128E-03 0.166E-03
RMM: 8 -0.897415370248E-01 -0.31564E-04 -0.56583E-07 12328 0.448E-04 0.628E-04
RMM: 9 -0.897468148417E-01 -0.52778E-05 -0.38736E-07 12549 0.195E-04 0.320E-04
first order change of Fermi-energy -4.053251645840250E-002
force on displaced ion 6 direction 2 : 15.736 -30.039 -8.960
Born effective charge ion 6 direction 2 : -0.197 0.083 -0.089
Linear response progress:
Degree of freedom: 18/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118517277177E+00 -0.11852E+00 0.60029E-02 18567 0.409E-01
RMM: 2 -0.101913166816E+00 0.16604E-01 -0.94030E-03 11099 0.115E-01 0.239E-01
RMM: 3 -0.978502202369E-01 0.40629E-02 -0.32997E-03 11444 0.512E-02 0.119E-01
RMM: 4 -0.960911095521E-01 0.17591E-02 -0.32208E-04 11639 0.190E-02 0.553E-02
RMM: 5 -0.950415140164E-01 0.10496E-02 -0.93909E-05 11498 0.100E-02 0.179E-02
RMM: 6 -0.949472464365E-01 0.94268E-04 -0.11188E-05 11961 0.337E-03 0.616E-03
RMM: 7 -0.950286521163E-01 -0.81406E-04 -0.89400E-07 11850 0.139E-03 0.271E-03
RMM: 8 -0.950770353901E-01 -0.48383E-04 0.39096E-07 12085 0.722E-04 0.748E-04
RMM: 9 -0.950824517686E-01 -0.54164E-05 0.91730E-07 12562 0.241E-04 0.401E-04
first order change of Fermi-energy -8.012001454360540E-003
force on displaced ion 6 direction 3 : -13.371 -8.961 -40.938
Born effective charge ion 6 direction 3 : 0.186 -0.186 -0.081
Linear response progress:
Degree of freedom: 19/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133473919431E+00 -0.13347E+00 0.12797E-01 19833 0.464E-01
RMM: 2 -0.107350211537E+00 0.26124E-01 -0.15867E-02 11385 0.143E-01 0.285E-01
RMM: 3 -0.103972599539E+00 0.33776E-02 -0.37077E-03 11691 0.564E-02 0.150E-01
RMM: 4 -0.102403787023E+00 0.15688E-02 -0.71659E-05 11872 0.193E-02 0.732E-02
RMM: 5 -0.101236156665E+00 0.11676E-02 0.64153E-05 11630 0.133E-02 0.215E-02
RMM: 6 -0.101075297391E+00 0.16086E-03 0.22986E-04 12153 0.389E-03 0.874E-03
RMM: 7 -0.101130084851E+00 -0.54787E-04 0.25400E-04 11945 0.177E-03 0.441E-03
RMM: 8 -0.101174648742E+00 -0.44564E-04 0.25881E-04 12036 0.119E-03 0.149E-03
RMM: 9 -0.101178171625E+00 -0.35229E-05 0.26180E-04 12403 0.511E-04 0.797E-04
RMM: 10 -0.101174004578E+00 0.41670E-05 0.26020E-04 12487 0.330E-04 0.528E-04
RMM: 11 -0.101170492666E+00 0.35119E-05 0.25354E-04 12769 0.260E-04 0.204E-04
RMM: 12 -0.101171559135E+00 -0.10665E-05 0.22553E-04 13640 0.177E-04 0.103E-04
RMM: 13 -0.101171401494E+00 0.15764E-06 0.21224E-04 14351 0.153E-04 0.523E-05
RMM: 14 -0.101171708284E+00 -0.30679E-06 0.21097E-04 14651 0.144E-04 0.295E-05
RMM: 15 -0.101171943841E+00 -0.23556E-06 0.21009E-04 15040 0.142E-04 0.136E-05
first order change of Fermi-energy -1.543978775396804E-002
force on displaced ion 7 direction 1 : -69.828 2.301 -8.579
Born effective charge ion 7 direction 1 : 2.792 -0.751 0.192
Linear response progress:
Degree of freedom: 20/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.900879414082E-01 -0.90088E-01 0.10979E-01 18305 0.377E-01
RMM: 2 -0.856362122897E-01 0.44517E-02 -0.80926E-03 11621 0.987E-02 0.204E-01
RMM: 3 -0.849052598894E-01 0.73095E-03 -0.67784E-04 11606 0.274E-02 0.115E-01
RMM: 4 -0.840194112752E-01 0.88585E-03 -0.26242E-04 11566 0.176E-02 0.333E-02
RMM: 5 -0.839317936226E-01 0.87618E-04 -0.38221E-05 12015 0.596E-03 0.117E-02
RMM: 6 -0.841023873878E-01 -0.17059E-03 -0.59832E-06 11997 0.249E-03 0.467E-03
RMM: 7 -0.841875457050E-01 -0.85158E-04 -0.19467E-06 12184 0.104E-03 0.275E-03
RMM: 8 -0.842367339421E-01 -0.49188E-04 -0.14497E-06 11999 0.741E-04 0.918E-04
RMM: 9 -0.842430480516E-01 -0.63141E-05 -0.98263E-07 12485 0.309E-04 0.512E-04
first order change of Fermi-energy 3.215908057472294E-002
force on displaced ion 7 direction 2 : 2.299 -25.204 -14.122
Born effective charge ion 7 direction 2 : 0.435 0.557 0.723
Linear response progress:
Degree of freedom: 21/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110894159474E+00 -0.11089E+00 0.18821E-01 19700 0.455E-01
RMM: 2 -0.949766704926E-01 0.15917E-01 -0.13710E-02 11544 0.135E-01 0.244E-01
RMM: 3 -0.932913536119E-01 0.16853E-02 -0.15112E-03 11675 0.386E-02 0.142E-01
RMM: 4 -0.921699039689E-01 0.11214E-02 -0.72204E-04 11816 0.263E-02 0.724E-02
RMM: 5 -0.914109120757E-01 0.75899E-03 -0.13923E-04 11764 0.108E-02 0.202E-02
RMM: 6 -0.914106875476E-01 0.22453E-06 -0.14598E-05 11887 0.410E-03 0.707E-03
first order change of Fermi-energy 0.143939754192679
force on displaced ion 7 direction 3 : -8.637 -14.146 -47.154
Born effective charge ion 7 direction 3 : 1.334 0.135 1.620
Linear response progress:
Degree of freedom: 22/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116870143616E+00 -0.11687E+00 0.95406E-02 19672 0.448E-01
RMM: 2 -0.934412546728E-01 0.23429E-01 -0.13901E-02 11559 0.137E-01 0.226E-01
RMM: 3 -0.921846744783E-01 0.12566E-02 -0.19841E-03 11844 0.425E-02 0.130E-01
RMM: 4 -0.916328855619E-01 0.55179E-03 -0.44104E-04 11989 0.217E-02 0.704E-02
RMM: 5 -0.911133396367E-01 0.51955E-03 -0.11817E-04 11848 0.108E-02 0.244E-02
RMM: 6 -0.909993711766E-01 0.11397E-03 -0.76192E-06 11963 0.441E-03 0.705E-03
RMM: 7 -0.910509445533E-01 -0.51573E-04 0.92846E-06 12245 0.146E-03 0.372E-03
RMM: 8 -0.910919797812E-01 -0.41035E-04 0.12676E-05 12006 0.940E-04 0.150E-03
RMM: 9 -0.911026804042E-01 -0.10701E-04 0.11486E-05 12401 0.510E-04 0.757E-04
RMM: 10 -0.910994739344E-01 0.32065E-05 0.77312E-06 12752 0.271E-04 0.456E-04
first order change of Fermi-energy 0.126875185502107
force on displaced ion 8 direction 1 : -43.285 1.004 -8.814
Born effective charge ion 8 direction 1 : 2.164 -0.241 0.264
Linear response progress:
Degree of freedom: 23/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.911777781280E-01 -0.91178E-01 0.89807E-02 18527 0.367E-01
RMM: 2 -0.850163567885E-01 0.61614E-02 -0.77925E-03 11605 0.930E-02 0.203E-01
RMM: 3 -0.844687115479E-01 0.54765E-03 -0.81797E-04 11768 0.288E-02 0.114E-01
RMM: 4 -0.838971327545E-01 0.57158E-03 -0.21565E-04 11762 0.150E-02 0.459E-02
RMM: 5 -0.836307238203E-01 0.26641E-03 -0.62483E-05 11791 0.782E-03 0.111E-02
RMM: 6 -0.837636324961E-01 -0.13291E-03 -0.48148E-06 12192 0.227E-03 0.537E-03
RMM: 7 -0.838654164594E-01 -0.10178E-03 -0.16388E-06 12074 0.115E-03 0.315E-03
RMM: 8 -0.839243172011E-01 -0.58901E-04 -0.96575E-07 12012 0.847E-04 0.107E-03
RMM: 9 -0.839213665461E-01 0.29507E-05 -0.61008E-07 12375 0.388E-04 0.533E-04
first order change of Fermi-energy -3.723415735965574E-002
force on displaced ion 8 direction 2 : 1.004 -28.538 -17.342
Born effective charge ion 8 direction 2 : -0.268 0.606 0.580
Linear response progress:
Degree of freedom: 24/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115581443754E+00 -0.11558E+00 0.20806E-01 19593 0.454E-01
RMM: 2 -0.100008283999E+00 0.15573E-01 -0.13380E-02 11502 0.127E-01 0.268E-01
RMM: 3 -0.979472873300E-01 0.20610E-02 -0.20409E-03 11627 0.436E-02 0.148E-01
RMM: 4 -0.965008873069E-01 0.14464E-02 -0.41302E-04 11882 0.207E-02 0.656E-02
RMM: 5 -0.956465853470E-01 0.85430E-03 -0.14142E-04 11805 0.113E-02 0.212E-02
RMM: 6 -0.955671419973E-01 0.79443E-04 -0.18954E-05 12039 0.409E-03 0.824E-03
RMM: 7 -0.956364005304E-01 -0.69259E-04 -0.33939E-06 12056 0.163E-03 0.504E-03
RMM: 8 -0.956851080133E-01 -0.48707E-04 -0.22775E-06 11944 0.146E-03 0.151E-03
RMM: 9 -0.956762662106E-01 0.88418E-05 -0.69152E-07 12380 0.550E-04 0.764E-04
first order change of Fermi-energy -8.427577448703039E-002
force on displaced ion 8 direction 3 : -8.809 -17.337 -55.768
Born effective charge ion 8 direction 3 : -0.008 0.278 1.409
Linear response progress:
Degree of freedom: 25/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126161628457E+00 -0.12616E+00 0.74232E-02 18902 0.425E-01
RMM: 2 -0.106555747302E+00 0.19606E-01 -0.10118E-02 11257 0.120E-01 0.257E-01
RMM: 3 -0.101982082689E+00 0.45737E-02 -0.36687E-03 11529 0.551E-02 0.129E-01
RMM: 4 -0.998138333007E-01 0.21682E-02 -0.36273E-04 11687 0.206E-02 0.569E-02
RMM: 5 -0.985281895246E-01 0.12856E-02 -0.24054E-05 11672 0.104E-02 0.150E-02
RMM: 6 -0.985033712357E-01 0.24818E-04 0.48797E-05 12081 0.320E-03 0.676E-03
RMM: 7 -0.985757279997E-01 -0.72357E-04 0.73538E-05 11890 0.148E-03 0.232E-03
RMM: 8 -0.986040489569E-01 -0.28321E-04 0.94279E-05 12282 0.621E-04 0.111E-03
RMM: 9 -0.986144081672E-01 -0.10359E-04 0.83813E-05 12319 0.307E-04 0.477E-04
RMM: 10 -0.986132943135E-01 0.11139E-05 0.94975E-05 12591 0.204E-04 0.260E-04
first order change of Fermi-energy -3.201749865044956E-003
force on displaced ion 9 direction 1 : -60.210 14.258 -13.033
Born effective charge ion 9 direction 1 : 0.866 -0.111 0.280
Linear response progress:
Degree of freedom: 26/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116230440675E+00 -0.11623E+00 0.78627E-02 18535 0.405E-01
RMM: 2 -0.102759774001E+00 0.13471E-01 -0.89635E-03 11160 0.112E-01 0.252E-01
RMM: 3 -0.983808223679E-01 0.43790E-02 -0.35316E-03 11626 0.539E-02 0.126E-01
RMM: 4 -0.965476850363E-01 0.18331E-02 -0.33913E-04 11786 0.208E-02 0.606E-02
RMM: 5 -0.955112948677E-01 0.10364E-02 -0.37704E-05 11758 0.110E-02 0.240E-02
RMM: 6 -0.953108774418E-01 0.20042E-03 0.78496E-05 11974 0.425E-03 0.697E-03
RMM: 7 -0.953823486692E-01 -0.71471E-04 0.93774E-05 12166 0.149E-03 0.379E-03
RMM: 8 -0.954431512869E-01 -0.60803E-04 0.10173E-04 11948 0.914E-04 0.945E-04
RMM: 9 -0.954546845726E-01 -0.11533E-04 0.10866E-04 12515 0.289E-04 0.476E-04
RMM: 10 -0.954540708228E-01 0.61375E-06 0.11663E-04 12570 0.189E-04 0.210E-04
RMM: 11 -0.954532310455E-01 0.83978E-06 0.12743E-04 13160 0.136E-04 0.112E-04
RMM: 12 -0.954530129772E-01 0.21807E-06 0.12454E-04 13504 0.122E-04 0.604E-05
RMM: 13 -0.954518625953E-01 0.11504E-05 0.12851E-04 14039 0.114E-04 0.310E-05
RMM: 14 -0.954518126719E-01 0.49923E-07 0.12720E-04 14188 0.109E-04 0.155E-05
RMM: 15 -0.954518345040E-01 -0.21832E-07 0.12747E-04 14440 0.108E-04 0.706E-06
first order change of Fermi-energy -1.007913563606522E-002
force on displaced ion 9 direction 2 : 14.259 -43.694 -15.547
Born effective charge ion 9 direction 2 : -0.727 0.073 -0.283
Linear response progress:
Degree of freedom: 27/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108067163316E+00 -0.10807E+00 0.59720E-02 18015 0.382E-01
RMM: 2 -0.978109620937E-01 0.10256E-01 -0.78984E-03 11226 0.103E-01 0.230E-01
RMM: 3 -0.942881528162E-01 0.35228E-02 -0.24869E-03 11461 0.456E-02 0.118E-01
RMM: 4 -0.924934086579E-01 0.17947E-02 -0.32919E-04 11648 0.190E-02 0.499E-02
RMM: 5 -0.916951034217E-01 0.79831E-03 -0.73570E-05 11647 0.919E-03 0.172E-02
RMM: 6 -0.916750978589E-01 0.20006E-04 -0.71039E-06 12026 0.316E-03 0.627E-03
RMM: 7 -0.917958492164E-01 -0.12075E-03 0.14437E-05 11868 0.141E-03 0.271E-03
RMM: 8 -0.918390030018E-01 -0.43154E-04 0.14025E-05 12244 0.625E-04 0.850E-04
RMM: 9 -0.918502314661E-01 -0.11228E-04 0.17647E-05 12376 0.237E-04 0.395E-04
RMM: 10 -0.918514433504E-01 -0.12119E-05 0.17706E-05 12663 0.164E-04 0.188E-04
first order change of Fermi-energy -1.144638577867951E-002
force on displaced ion 9 direction 3 : -13.033 -15.544 -35.005
Born effective charge ion 9 direction 3 : 0.391 -0.249 0.074
Linear response progress:
Degree of freedom: 28/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136873516312E+00 -0.13687E+00 0.45158E-02 19283 0.431E-01
RMM: 2 -0.110426142891E+00 0.26447E-01 -0.12744E-02 11480 0.128E-01 0.291E-01
RMM: 3 -0.104902021252E+00 0.55241E-02 -0.44673E-03 11619 0.601E-02 0.145E-01
RMM: 4 -0.102011591981E+00 0.28904E-02 -0.72724E-04 11785 0.269E-02 0.624E-02
RMM: 5 -0.101032445641E+00 0.97915E-03 -0.10273E-04 11740 0.108E-02 0.305E-02
RMM: 6 -0.100740687679E+00 0.29176E-03 0.17775E-06 11772 0.516E-03 0.700E-03
RMM: 7 -0.100761619240E+00 -0.20932E-04 0.25644E-05 12097 0.149E-03 0.345E-03
RMM: 8 -0.100793428249E+00 -0.31809E-04 0.28817E-05 12159 0.772E-04 0.132E-03
RMM: 9 -0.100810436422E+00 -0.17008E-04 0.30064E-05 12295 0.374E-04 0.525E-04
RMM: 10 -0.100810331019E+00 0.10540E-06 0.33495E-05 12679 0.208E-04 0.251E-04
first order change of Fermi-energy -7.782825219992962E-003
force on displaced ion 10 direction 1 : -74.727 9.477 -9.583
Born effective charge ion 10 direction 1 : -0.199 -0.017 -0.154
Linear response progress:
Degree of freedom: 29/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115556224520E+00 -0.11556E+00 0.36439E-02 18344 0.384E-01
RMM: 2 -0.100884498229E+00 0.14672E-01 -0.89048E-03 11391 0.104E-01 0.238E-01
RMM: 3 -0.970339688394E-01 0.38505E-02 -0.27676E-03 11714 0.479E-02 0.120E-01
RMM: 4 -0.950614329321E-01 0.19725E-02 -0.43740E-04 11770 0.210E-02 0.543E-02
RMM: 5 -0.942485859101E-01 0.81285E-03 -0.10216E-04 11792 0.967E-03 0.235E-02
RMM: 6 -0.941071249315E-01 0.14146E-03 -0.18002E-05 11877 0.407E-03 0.694E-03
RMM: 7 -0.941832631198E-01 -0.76138E-04 -0.17437E-06 12141 0.136E-03 0.335E-03
RMM: 8 -0.942407040381E-01 -0.57441E-04 -0.81217E-07 12104 0.733E-04 0.109E-03
RMM: 9 -0.942648429602E-01 -0.24139E-04 -0.63012E-07 12420 0.322E-04 0.432E-04
RMM: 10 -0.942652697251E-01 -0.42676E-06 -0.51523E-07 12781 0.192E-04 0.203E-04
first order change of Fermi-energy -9.770128584518645E-003
force on displaced ion 10 direction 2 : 9.477 -42.099 -18.783
Born effective charge ion 10 direction 2 : 0.662 -0.110 0.164
Linear response progress:
Degree of freedom: 30/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.103996753966E+00 -0.10400E+00 0.20473E-03 16977 0.350E-01
RMM: 2 -0.939182194362E-01 0.10079E-01 -0.65572E-03 11386 0.863E-02 0.212E-01
RMM: 3 -0.911505426281E-01 0.27677E-02 -0.13225E-03 11536 0.340E-02 0.111E-01
RMM: 4 -0.890837881599E-01 0.20668E-02 -0.42039E-04 11522 0.197E-02 0.337E-02
RMM: 5 -0.887897978121E-01 0.29399E-03 -0.40529E-05 11922 0.630E-03 0.142E-02
RMM: 6 -0.888766945991E-01 -0.86897E-04 -0.70995E-06 11932 0.251E-03 0.584E-03
RMM: 7 -0.890077697429E-01 -0.13108E-03 -0.21219E-06 11874 0.125E-03 0.229E-03
RMM: 8 -0.890452347466E-01 -0.37465E-04 -0.86581E-07 12272 0.525E-04 0.848E-04
RMM: 9 -0.890574917895E-01 -0.12257E-04 -0.48108E-07 12427 0.256E-04 0.348E-04
RMM: 10 -0.890591923085E-01 -0.17005E-05 -0.57387E-07 12899 0.160E-04 0.185E-04
first order change of Fermi-energy -1.134901725274862E-002
force on displaced ion 10 direction 3 : -9.585 -18.785 -29.532
Born effective charge ion 10 direction 3 : 0.064 0.091 -0.003
Linear response progress:
Degree of freedom: 31/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.148426212981E+00 -0.14843E+00 0.57565E-02 19774 0.463E-01
RMM: 2 -0.117436560845E+00 0.30990E-01 -0.15755E-02 11188 0.149E-01 0.332E-01
RMM: 3 -0.110002923346E+00 0.74336E-02 -0.75185E-03 11522 0.760E-02 0.161E-01
RMM: 4 -0.107245906171E+00 0.27570E-02 -0.68857E-04 11692 0.276E-02 0.802E-02
RMM: 5 -0.105605469458E+00 0.16404E-02 -0.20988E-04 11673 0.142E-02 0.309E-02
RMM: 6 -0.105104785857E+00 0.50068E-03 -0.30488E-05 11809 0.556E-03 0.809E-03
RMM: 7 -0.105140295980E+00 -0.35510E-04 -0.28661E-06 12175 0.175E-03 0.449E-03
RMM: 8 -0.105178703286E+00 -0.38407E-04 -0.93784E-07 11954 0.101E-03 0.129E-03
RMM: 9 -0.105190438337E+00 -0.11735E-04 -0.75675E-08 12365 0.378E-04 0.554E-04
RMM: 10 -0.105192025972E+00 -0.15876E-05 -0.12119E-08 12599 0.254E-04 0.227E-04
first order change of Fermi-energy -1.146228238549929E-002
force on displaced ion 11 direction 1 : -83.462 17.605 -4.156
Born effective charge ion 11 direction 1 : -0.032 0.355 0.178
Linear response progress:
Degree of freedom: 32/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124137780372E+00 -0.12414E+00 0.44756E-02 18963 0.414E-01
RMM: 2 -0.105430391926E+00 0.18707E-01 -0.11929E-02 11449 0.127E-01 0.264E-01
RMM: 3 -0.100597515226E+00 0.48329E-02 -0.36796E-03 11652 0.552E-02 0.133E-01
RMM: 4 -0.983744450599E-01 0.22231E-02 -0.64762E-04 11899 0.252E-02 0.625E-02
RMM: 5 -0.974258907895E-01 0.94855E-03 -0.13124E-04 11732 0.111E-02 0.237E-02
RMM: 6 -0.971857080776E-01 0.24018E-03 -0.14379E-05 11899 0.392E-03 0.614E-03
RMM: 7 -0.972493912881E-01 -0.63683E-04 -0.14641E-06 12197 0.125E-03 0.278E-03
RMM: 8 -0.972859712945E-01 -0.36580E-04 -0.38456E-07 12180 0.596E-04 0.132E-03
RMM: 9 -0.973128519931E-01 -0.26881E-04 -0.12412E-07 12092 0.369E-04 0.378E-04
RMM: 10 -0.973130424329E-01 -0.19044E-06 -0.17640E-08 12814 0.172E-04 0.200E-04
first order change of Fermi-energy 8.652504862372012E-004
force on displaced ion 11 direction 2 : 17.604 -50.737 -21.507
Born effective charge ion 11 direction 2 : 0.195 -0.364 -0.230
Linear response progress:
Degree of freedom: 33/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106598253168E+00 -0.10660E+00 0.16395E-02 17473 0.362E-01
RMM: 2 -0.979116737146E-01 0.86866E-02 -0.73409E-03 11515 0.961E-02 0.223E-01
RMM: 3 -0.943804588680E-01 0.35312E-02 -0.16567E-03 11667 0.385E-02 0.113E-01
RMM: 4 -0.919329792009E-01 0.24475E-02 -0.52458E-04 11698 0.221E-02 0.324E-02
RMM: 5 -0.916574792361E-01 0.27550E-03 -0.33594E-05 11954 0.619E-03 0.125E-02
RMM: 6 -0.917312882345E-01 -0.73809E-04 -0.54505E-06 12051 0.232E-03 0.546E-03
RMM: 7 -0.918374032844E-01 -0.10612E-03 -0.86171E-07 11901 0.110E-03 0.170E-03
RMM: 8 -0.918722901977E-01 -0.34887E-04 0.25416E-07 12344 0.449E-04 0.820E-04
RMM: 9 -0.918809347325E-01 -0.86445E-05 0.25534E-07 12508 0.221E-04 0.308E-04
first order change of Fermi-energy 1.913352234292898E-002
force on displaced ion 11 direction 3 : -4.158 -21.507 -26.131
Born effective charge ion 11 direction 3 : 0.271 -0.281 -0.091
Linear response progress:
Degree of freedom: 34/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132549923873E+00 -0.13255E+00 0.26718E-02 18844 0.415E-01
RMM: 2 -0.108012803744E+00 0.24537E-01 -0.99498E-03 11197 0.116E-01 0.275E-01
RMM: 3 -0.102548977833E+00 0.54638E-02 -0.47362E-03 11458 0.592E-02 0.132E-01
RMM: 4 -0.100313833494E+00 0.22351E-02 -0.42372E-04 11748 0.218E-02 0.623E-02
RMM: 5 -0.990793184287E-01 0.12345E-02 -0.92080E-05 11618 0.109E-02 0.219E-02
RMM: 6 -0.988505271570E-01 0.22879E-03 0.32464E-05 11964 0.393E-03 0.623E-03
RMM: 7 -0.989174361326E-01 -0.66909E-04 0.49186E-05 12042 0.146E-03 0.218E-03
RMM: 8 -0.989423987804E-01 -0.24963E-04 0.56213E-05 12197 0.579E-04 0.102E-03
RMM: 9 -0.989477424536E-01 -0.53437E-05 0.62682E-05 12352 0.254E-04 0.477E-04
first order change of Fermi-energy -9.994825123094131E-003
force on displaced ion 12 direction 1 : -58.077 10.409 -4.503
Born effective charge ion 12 direction 1 : -0.788 0.066 -0.158
Linear response progress:
Degree of freedom: 35/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110185158148E+00 -0.11019E+00 0.19118E-02 17311 0.363E-01
RMM: 2 -0.967452943621E-01 0.13440E-01 -0.75014E-03 11264 0.931E-02 0.205E-01
RMM: 3 -0.941430224375E-01 0.26023E-02 -0.11348E-03 11615 0.314E-02 0.109E-01
RMM: 4 -0.916881833178E-01 0.24548E-02 -0.50820E-04 11658 0.204E-02 0.244E-02
RMM: 5 -0.915471204894E-01 0.14106E-03 -0.18145E-05 12025 0.479E-03 0.105E-02
RMM: 6 -0.916116804658E-01 -0.64560E-04 -0.37461E-06 12059 0.200E-03 0.511E-03
RMM: 7 -0.916976064964E-01 -0.85926E-04 -0.39864E-07 11835 0.112E-03 0.142E-03
RMM: 8 -0.917250443193E-01 -0.27438E-04 0.10048E-06 12271 0.465E-04 0.699E-04
RMM: 9 -0.917264384505E-01 -0.13941E-05 0.10195E-06 12631 0.217E-04 0.396E-04
first order change of Fermi-energy 1.613896669681036E-002
force on displaced ion 12 direction 2 : 10.406 -42.250 -18.482
Born effective charge ion 12 direction 2 : 0.149 0.157 0.184
Linear response progress:
Degree of freedom: 36/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.103472897759E+00 -0.10347E+00 0.19373E-02 17245 0.350E-01
RMM: 2 -0.941401760427E-01 0.93327E-02 -0.65276E-03 11206 0.874E-02 0.202E-01
RMM: 3 -0.911189422618E-01 0.30212E-02 -0.15245E-03 11269 0.360E-02 0.103E-01
RMM: 4 -0.892356134209E-01 0.18833E-02 -0.25710E-04 11521 0.184E-02 0.373E-02
RMM: 5 -0.888323208886E-01 0.40329E-03 0.89997E-05 11721 0.706E-03 0.182E-02
RMM: 6 -0.888436028812E-01 -0.11282E-04 0.13104E-04 11898 0.303E-03 0.594E-03
RMM: 7 -0.889762266906E-01 -0.13262E-03 0.13650E-04 11845 0.124E-03 0.159E-03
RMM: 8 -0.890130942117E-01 -0.36868E-04 0.15752E-04 12294 0.450E-04 0.676E-04
RMM: 9 -0.890143758690E-01 -0.12817E-05 0.20563E-04 12549 0.213E-04 0.357E-04
RMM: 10 -0.890156811337E-01 -0.13053E-05 0.20969E-04 12646 0.170E-04 0.165E-04
RMM: 11 -0.890169097867E-01 -0.12287E-05 0.19941E-04 13186 0.136E-04 0.955E-05
RMM: 12 -0.890166429523E-01 0.26683E-06 0.19856E-04 13514 0.127E-04 0.466E-05
RMM: 13 -0.890161404132E-01 0.50254E-06 0.19857E-04 13994 0.120E-04 0.256E-05
RMM: 14 -0.890163903309E-01 -0.24992E-06 0.19638E-04 14089 0.116E-04 0.147E-05
first order change of Fermi-energy -1.781273593335353E-002
force on displaced ion 12 direction 3 : -4.504 -18.483 -29.594
Born effective charge ion 12 direction 3 : -0.554 0.179 -0.289
Linear response progress:
Degree of freedom: 37/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131938106052E+00 -0.13194E+00 0.38344E-02 18662 0.413E-01
RMM: 2 -0.107760760098E+00 0.24177E-01 -0.10144E-02 11316 0.116E-01 0.274E-01
RMM: 3 -0.102817386654E+00 0.49434E-02 -0.42874E-03 11606 0.560E-02 0.136E-01
RMM: 4 -0.100613696163E+00 0.22037E-02 -0.42357E-04 11656 0.207E-02 0.629E-02
RMM: 5 -0.992589695184E-01 0.13547E-02 -0.12843E-04 11642 0.111E-02 0.218E-02
RMM: 6 -0.990963658832E-01 0.16260E-03 -0.16752E-05 11950 0.396E-03 0.714E-03
RMM: 7 -0.991535035792E-01 -0.57138E-04 -0.21041E-06 11932 0.153E-03 0.338E-03
RMM: 8 -0.991872417572E-01 -0.33738E-04 -0.37932E-07 12174 0.788E-04 0.113E-03
RMM: 9 -0.991984743025E-01 -0.11233E-04 0.32279E-07 12322 0.315E-04 0.530E-04
RMM: 10 -0.991986740932E-01 -0.19979E-06 0.37047E-07 12557 0.208E-04 0.266E-04
first order change of Fermi-energy 2.553617205414138E-003
force on displaced ion 13 direction 1 : -61.714 3.069 -7.062
Born effective charge ion 13 direction 1 : 0.759 0.045 0.233
Linear response progress:
Degree of freedom: 38/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108677095908E+00 -0.10868E+00 0.48004E-02 17995 0.364E-01
RMM: 2 -0.976313559314E-01 0.11046E-01 -0.76021E-03 11213 0.971E-02 0.227E-01
RMM: 3 -0.942006904325E-01 0.34307E-02 -0.21373E-03 11631 0.417E-02 0.116E-01
RMM: 4 -0.921375945905E-01 0.20631E-02 -0.43079E-04 11781 0.200E-02 0.431E-02
RMM: 5 -0.915734944940E-01 0.56410E-03 -0.55119E-05 11815 0.744E-03 0.174E-02
RMM: 6 -0.915569832642E-01 0.16511E-04 -0.99243E-06 11942 0.302E-03 0.601E-03
RMM: 7 -0.916416019540E-01 -0.84619E-04 -0.14276E-06 11965 0.121E-03 0.268E-03
RMM: 8 -0.916853015085E-01 -0.43700E-04 -0.40706E-07 12221 0.612E-04 0.963E-04
RMM: 9 -0.917015114782E-01 -0.16210E-04 -0.83502E-08 12307 0.281E-04 0.394E-04
RMM: 10 -0.917021020362E-01 -0.59056E-06 -0.85022E-08 12804 0.175E-04 0.194E-04
first order change of Fermi-energy -8.607513627190144E-003
force on displaced ion 13 direction 2 : 3.071 -39.810 -22.132
Born effective charge ion 13 direction 2 : -0.222 0.045 0.008
Linear response progress:
Degree of freedom: 39/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104819690693E+00 -0.10482E+00 0.25100E-02 17629 0.352E-01
RMM: 2 -0.938789736590E-01 0.10941E-01 -0.70995E-03 11329 0.908E-02 0.214E-01
RMM: 3 -0.912163918792E-01 0.26626E-02 -0.15667E-03 11356 0.362E-02 0.113E-01
RMM: 4 -0.892965987537E-01 0.19198E-02 -0.40654E-04 11468 0.190E-02 0.352E-02
RMM: 5 -0.889630990410E-01 0.33350E-03 -0.29527E-05 11769 0.576E-03 0.127E-02
RMM: 6 -0.890294421748E-01 -0.66343E-04 -0.60775E-06 12050 0.236E-03 0.570E-03
RMM: 7 -0.891363194646E-01 -0.10688E-03 -0.12752E-06 11822 0.113E-03 0.183E-03
RMM: 8 -0.891832164960E-01 -0.46897E-04 -0.32204E-07 12260 0.509E-04 0.757E-04
RMM: 9 -0.891914853619E-01 -0.82689E-05 -0.12628E-07 12551 0.239E-04 0.359E-04
first order change of Fermi-energy 1.421362073291688E-002
force on displaced ion 13 direction 3 : -7.060 -22.126 -35.159
Born effective charge ion 13 direction 3 : -0.100 0.149 0.054
Linear response progress:
Degree of freedom: 40/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130461404588E+00 -0.13046E+00 0.40504E-02 19328 0.424E-01
RMM: 2 -0.107328388155E+00 0.23133E-01 -0.12731E-02 11350 0.133E-01 0.261E-01
RMM: 3 -0.102205636625E+00 0.51228E-02 -0.38710E-03 11646 0.564E-02 0.127E-01
RMM: 4 -0.100029967458E+00 0.21757E-02 -0.55050E-04 11901 0.235E-02 0.600E-02
RMM: 5 -0.990383441611E-01 0.99162E-03 -0.12039E-04 11795 0.109E-02 0.241E-02
RMM: 6 -0.987449769806E-01 0.29337E-03 -0.16557E-05 12041 0.429E-03 0.649E-03
RMM: 7 -0.987896158303E-01 -0.44639E-04 0.97572E-07 12188 0.139E-03 0.307E-03
RMM: 8 -0.988244491860E-01 -0.34833E-04 0.20238E-06 12281 0.698E-04 0.161E-03
RMM: 9 -0.988536977954E-01 -0.29249E-04 0.28619E-06 12121 0.487E-04 0.532E-04
RMM: 10 -0.988537063030E-01 -0.85077E-08 0.32248E-06 12758 0.237E-04 0.334E-04
first order change of Fermi-energy -5.494846951188403E-002
force on displaced ion 14 direction 1 : -58.100 10.341 -3.989
Born effective charge ion 14 direction 1 : -2.146 0.634 -0.278
Linear response progress:
Degree of freedom: 41/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124565446137E+00 -0.12457E+00 0.33200E-02 19335 0.409E-01
RMM: 2 -0.105209744176E+00 0.19356E-01 -0.11339E-02 11320 0.125E-01 0.260E-01
RMM: 3 -0.100361517528E+00 0.48482E-02 -0.37551E-03 11731 0.551E-02 0.131E-01
RMM: 4 -0.981164612157E-01 0.22451E-02 -0.52841E-04 11875 0.233E-02 0.628E-02
RMM: 5 -0.970649669331E-01 0.10515E-02 -0.13344E-04 11835 0.112E-02 0.237E-02
RMM: 6 -0.968000191495E-01 0.26495E-03 -0.12997E-05 11938 0.397E-03 0.716E-03
RMM: 7 -0.968634482068E-01 -0.63429E-04 0.10415E-06 12206 0.141E-03 0.397E-03
RMM: 8 -0.969173363355E-01 -0.53888E-04 0.24080E-06 12031 0.841E-04 0.945E-04
RMM: 9 -0.969321526891E-01 -0.14816E-04 0.26228E-06 12575 0.283E-04 0.435E-04
RMM: 10 -0.969331801015E-01 -0.10274E-05 0.25954E-06 12844 0.186E-04 0.213E-04
first order change of Fermi-energy -1.817523758951278E-002
force on displaced ion 14 direction 2 : 10.343 -49.357 -25.123
Born effective charge ion 14 direction 2 : 0.613 -0.223 0.041
Linear response progress:
Degree of freedom: 42/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111993454142E+00 -0.11199E+00 0.24261E-02 18320 0.377E-01
RMM: 2 -0.998600624357E-01 0.12133E-01 -0.86555E-03 11326 0.106E-01 0.231E-01
RMM: 3 -0.959669416035E-01 0.38931E-02 -0.23034E-03 11816 0.440E-02 0.115E-01
RMM: 4 -0.937414803957E-01 0.22255E-02 -0.40657E-04 11870 0.201E-02 0.434E-02
RMM: 5 -0.930509914129E-01 0.69049E-03 -0.61007E-05 11834 0.789E-03 0.157E-02
RMM: 6 -0.930479008297E-01 0.30906E-05 -0.91365E-06 12046 0.283E-03 0.615E-03
first order change of Fermi-energy -1.214069565067533E-002
force on displaced ion 14 direction 3 : -4.046 -25.201 -33.382
Born effective charge ion 14 direction 3 : 0.307 -0.114 0.053
Linear response progress:
Degree of freedom: 43/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118689036301E+00 -0.11869E+00 0.13413E-01 19443 0.430E-01
RMM: 2 -0.100175391300E+00 0.18514E-01 -0.13243E-02 11621 0.128E-01 0.253E-01
RMM: 3 -0.979822663559E-01 0.21931E-02 -0.24975E-03 11643 0.465E-02 0.137E-01
RMM: 4 -0.969658834737E-01 0.10164E-02 -0.33839E-04 11903 0.192E-02 0.676E-02
RMM: 5 -0.961330232179E-01 0.83286E-03 -0.16261E-04 11766 0.109E-02 0.298E-02
RMM: 6 -0.959554080030E-01 0.17762E-03 -0.13852E-04 11923 0.531E-03 0.793E-03
RMM: 7 -0.960092066514E-01 -0.53799E-04 -0.98108E-05 12149 0.173E-03 0.448E-03
RMM: 8 -0.960380855840E-01 -0.28879E-04 -0.11222E-04 12030 0.112E-03 0.149E-03
RMM: 9 -0.960360996960E-01 0.19859E-05 -0.10332E-04 12337 0.497E-04 0.715E-04
RMM: 10 -0.960296420074E-01 0.64577E-05 -0.95690E-05 12535 0.330E-04 0.411E-04
first order change of Fermi-energy 5.774626188601584E-002
force on displaced ion 15 direction 1 : -49.955 10.090 -2.367
Born effective charge ion 15 direction 1 : 2.796 -0.429 0.770
Linear response progress:
Degree of freedom: 44/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.102087834731E+00 -0.10209E+00 0.65352E-02 19214 0.395E-01
RMM: 2 -0.866012359231E-01 0.15487E-01 -0.10529E-02 11754 0.117E-01 0.201E-01
RMM: 3 -0.859352063010E-01 0.66603E-03 -0.15493E-03 11975 0.365E-02 0.126E-01
RMM: 4 -0.857348235400E-01 0.20038E-03 -0.48886E-04 11959 0.210E-02 0.740E-02
RMM: 5 -0.853290245255E-01 0.40580E-03 -0.13521E-04 11771 0.108E-02 0.213E-02
RMM: 6 -0.852978789256E-01 0.31146E-04 -0.50494E-05 12076 0.385E-03 0.694E-03
RMM: 7 -0.853669690691E-01 -0.69090E-04 -0.54744E-05 12267 0.146E-03 0.363E-03
RMM: 8 -0.854108147874E-01 -0.43846E-04 -0.56369E-05 12070 0.958E-04 0.167E-03
RMM: 9 -0.854247172673E-01 -0.13902E-04 -0.67425E-05 12398 0.552E-04 0.773E-04
RMM: 10 -0.854187527520E-01 0.59645E-05 -0.72161E-05 12699 0.311E-04 0.525E-04
first order change of Fermi-energy -2.445932889099112E-002
force on displaced ion 15 direction 2 : 10.088 -29.169 -3.464
Born effective charge ion 15 direction 2 : -1.358 1.687 0.596
Linear response progress:
Degree of freedom: 45/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.867615180191E-01 -0.86762E-01 0.95727E-02 18116 0.360E-01
RMM: 2 -0.822832553904E-01 0.44783E-02 -0.77195E-03 11740 0.954E-02 0.181E-01
RMM: 3 -0.819738747286E-01 0.30938E-03 -0.84571E-04 11987 0.268E-02 0.107E-01
RMM: 4 -0.817538308403E-01 0.22004E-03 -0.34780E-04 11994 0.164E-02 0.528E-02
RMM: 5 -0.815648386333E-01 0.18899E-03 -0.33648E-04 11840 0.802E-03 0.175E-02
RMM: 6 -0.816182245006E-01 -0.53386E-04 -0.28995E-04 12058 0.315E-03 0.584E-03
RMM: 7 -0.817241798697E-01 -0.10596E-03 -0.34322E-04 12232 0.122E-03 0.295E-03
RMM: 8 -0.817714767417E-01 -0.47297E-04 -0.33943E-04 12069 0.802E-04 0.125E-03
RMM: 9 -0.817862683211E-01 -0.14792E-04 -0.39055E-04 12489 0.408E-04 0.600E-04
RMM: 10 -0.817773256808E-01 0.89426E-05 -0.39881E-04 12726 0.284E-04 0.379E-04
RMM: 11 -0.817741757584E-01 0.31499E-05 -0.41345E-04 13180 0.208E-04 0.165E-04
RMM: 12 -0.817726272423E-01 0.15485E-05 -0.41195E-04 13687 0.165E-04 0.789E-05
RMM: 13 -0.817722552395E-01 0.37200E-06 -0.40835E-04 14014 0.152E-04 0.359E-05
RMM: 14 -0.817721927295E-01 0.62510E-07 -0.40612E-04 14225 0.147E-04 0.190E-05
RMM: 15 -0.817721153856E-01 0.77344E-07 -0.40448E-04 14447 0.145E-04 0.109E-05
first order change of Fermi-energy -2.934895068986698E-002
force on displaced ion 15 direction 3 : -2.367 -3.466 -21.743
Born effective charge ion 15 direction 3 : -0.211 0.744 0.939
Linear response progress:
Degree of freedom: 46/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113833175607E+00 -0.11383E+00 0.10601E-01 19721 0.438E-01
RMM: 2 -0.926871233689E-01 0.21146E-01 -0.13672E-02 11699 0.136E-01 0.233E-01
RMM: 3 -0.912861881355E-01 0.14009E-02 -0.21726E-03 11739 0.434E-02 0.142E-01
RMM: 4 -0.907737366851E-01 0.51245E-03 -0.64917E-04 11903 0.245E-02 0.821E-02
RMM: 5 -0.900911798272E-01 0.68256E-03 -0.15981E-04 11759 0.122E-02 0.262E-02
RMM: 6 -0.899585131909E-01 0.13267E-03 -0.32140E-05 11998 0.474E-03 0.896E-03
RMM: 7 -0.899964464033E-01 -0.37933E-04 -0.15080E-05 12257 0.171E-03 0.481E-03
RMM: 8 -0.900484782291E-01 -0.52032E-04 -0.11741E-05 11997 0.112E-03 0.182E-03
RMM: 9 -0.900654147770E-01 -0.16937E-04 -0.10301E-05 12359 0.628E-04 0.839E-04
RMM: 10 -0.900616594072E-01 0.37554E-05 -0.19822E-05 12634 0.332E-04 0.587E-04
first order change of Fermi-energy -2.169965303083776E-002
force on displaced ion 16 direction 1 : -38.738 13.962 3.443
Born effective charge ion 16 direction 1 : 1.894 -0.468 0.358
Linear response progress:
Degree of freedom: 47/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112025068845E+00 -0.11203E+00 0.12867E-01 19430 0.420E-01
RMM: 2 -0.964304344111E-01 0.15595E-01 -0.12439E-02 11724 0.123E-01 0.239E-01
RMM: 3 -0.947612476029E-01 0.16692E-02 -0.20208E-03 11693 0.426E-02 0.131E-01
RMM: 4 -0.937585926407E-01 0.10027E-02 -0.27871E-04 11841 0.181E-02 0.603E-02
RMM: 5 -0.931645454469E-01 0.59405E-03 -0.10608E-04 11717 0.102E-02 0.233E-02
RMM: 6 -0.930767108628E-01 0.87835E-04 -0.16540E-05 11988 0.419E-03 0.710E-03
RMM: 7 -0.931368885932E-01 -0.60178E-04 0.16376E-06 12214 0.145E-03 0.453E-03
RMM: 8 -0.931861166740E-01 -0.49228E-04 0.17363E-06 12002 0.107E-03 0.133E-03
RMM: 9 -0.931933592969E-01 -0.72426E-05 0.16195E-06 12440 0.446E-04 0.660E-04
first order change of Fermi-energy -2.256548223650290E-002
force on displaced ion 16 direction 2 : 13.956 -50.452 -16.011
Born effective charge ion 16 direction 2 : -0.016 0.884 0.474
Linear response progress:
Degree of freedom: 48/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.921775293376E-01 -0.92178E-01 0.10686E-01 18701 0.373E-01
RMM: 2 -0.860761097146E-01 0.61014E-02 -0.86408E-03 11746 0.980E-02 0.200E-01
RMM: 3 -0.854150775847E-01 0.66103E-03 -0.94603E-04 11821 0.301E-02 0.115E-01
RMM: 4 -0.848830461538E-01 0.53203E-03 -0.29371E-04 11815 0.173E-02 0.548E-02
RMM: 5 -0.845606608295E-01 0.32239E-03 -0.84589E-05 11871 0.861E-03 0.182E-02
RMM: 6 -0.845976768724E-01 -0.37016E-04 -0.71732E-06 12013 0.327E-03 0.597E-03
RMM: 7 -0.847026920316E-01 -0.10502E-03 0.26256E-06 12258 0.122E-03 0.324E-03
RMM: 8 -0.847587952066E-01 -0.56103E-04 0.42190E-06 12107 0.863E-04 0.114E-03
RMM: 9 -0.847640512588E-01 -0.52561E-05 0.52075E-06 12550 0.354E-04 0.599E-04
first order change of Fermi-energy -1.576421132795103E-002
force on displaced ion 16 direction 3 : 3.444 -16.012 -27.546
Born effective charge ion 16 direction 3 : 0.367 0.387 0.886
Linear response progress:
Degree of freedom: 49/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128214420174E+00 -0.12821E+00 0.72553E-02 19641 0.453E-01
RMM: 2 -0.102844069956E+00 0.25370E-01 -0.13953E-02 11412 0.143E-01 0.256E-01
RMM: 3 -0.990621145146E-01 0.37820E-02 -0.30173E-03 11612 0.506E-02 0.131E-01
RMM: 4 -0.969373459877E-01 0.21248E-02 -0.43215E-04 11769 0.214E-02 0.534E-02
RMM: 5 -0.959466282623E-01 0.99072E-03 -0.80311E-05 11720 0.935E-03 0.155E-02
RMM: 6 -0.959179503304E-01 0.28678E-04 -0.10105E-05 12125 0.307E-03 0.641E-03
RMM: 7 -0.959969762654E-01 -0.79026E-04 -0.14338E-06 11892 0.146E-03 0.223E-03
RMM: 8 -0.960271075622E-01 -0.30131E-04 -0.23436E-07 12294 0.674E-04 0.123E-03
RMM: 9 -0.960312374379E-01 -0.41299E-05 0.17359E-07 12394 0.330E-04 0.618E-04
first order change of Fermi-energy -1.521355144307179E-002
force on displaced ion 17 direction 1 : -54.568 -1.946 0.990
Born effective charge ion 17 direction 1 : 0.720 -0.527 -0.205
Linear response progress:
Degree of freedom: 50/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129932030347E+00 -0.12993E+00 0.63379E-02 19662 0.456E-01
RMM: 2 -0.104771719249E+00 0.25160E-01 -0.13573E-02 11431 0.143E-01 0.262E-01
RMM: 3 -0.100738613740E+00 0.40331E-02 -0.32400E-03 11754 0.525E-02 0.133E-01
RMM: 4 -0.985125713028E-01 0.22260E-02 -0.44113E-04 11931 0.219E-02 0.545E-02
RMM: 5 -0.974956769474E-01 0.10169E-02 -0.73741E-05 11744 0.916E-03 0.150E-02
RMM: 6 -0.974584596672E-01 0.37217E-04 -0.96203E-06 12128 0.301E-03 0.612E-03
RMM: 7 -0.975250491985E-01 -0.66590E-04 -0.16365E-06 11943 0.135E-03 0.225E-03
RMM: 8 -0.975554920086E-01 -0.30443E-04 -0.49789E-07 12234 0.659E-04 0.114E-03
RMM: 9 -0.975608912771E-01 -0.53993E-05 -0.19635E-07 12459 0.304E-04 0.563E-04
first order change of Fermi-energy 2.351480282005713E-002
force on displaced ion 17 direction 2 : -1.948 -58.101 -13.501
Born effective charge ion 17 direction 2 : -0.634 0.427 0.080
Linear response progress:
Degree of freedom: 51/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.958757134859E-01 -0.95876E-01 0.11663E-02 15940 0.336E-01
RMM: 2 -0.917151068220E-01 0.41606E-02 -0.65618E-03 11490 0.819E-02 0.164E-01
RMM: 3 -0.897301533226E-01 0.19850E-02 -0.65069E-04 11736 0.254E-02 0.880E-02
RMM: 4 -0.879553840399E-01 0.17748E-02 -0.26440E-04 11438 0.159E-02 0.203E-02
RMM: 5 -0.878796670180E-01 0.75717E-04 -0.15042E-05 12164 0.420E-03 0.820E-03
RMM: 6 -0.879950438145E-01 -0.11538E-03 -0.24092E-06 12034 0.153E-03 0.400E-03
RMM: 7 -0.881192016117E-01 -0.12416E-03 -0.80468E-07 11816 0.935E-04 0.916E-04
RMM: 8 -0.881287551929E-01 -0.95536E-05 -0.95141E-08 12389 0.295E-04 0.521E-04
first order change of Fermi-energy 2.323092783595992E-003
force on displaced ion 17 direction 3 : 0.987 -13.501 -18.080
Born effective charge ion 17 direction 3 : -0.152 0.023 0.031
Linear response progress:
Degree of freedom: 52/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136294622112E+00 -0.13629E+00 0.26654E-02 19359 0.424E-01
RMM: 2 -0.108663468416E+00 0.27631E-01 -0.11922E-02 11028 0.128E-01 0.271E-01
RMM: 3 -0.103221257640E+00 0.54422E-02 -0.40332E-03 11413 0.551E-02 0.134E-01
RMM: 4 -0.100270336959E+00 0.29509E-02 -0.64654E-04 11624 0.243E-02 0.523E-02
RMM: 5 -0.991146531851E-01 0.11557E-02 -0.67724E-05 11754 0.860E-03 0.104E-02
RMM: 6 -0.991071211540E-01 0.75320E-05 -0.36185E-06 12136 0.216E-03 0.539E-03
first order change of Fermi-energy 2.916372189109007E-002
force on displaced ion 18 direction 1 : -58.510 2.857 2.054
Born effective charge ion 18 direction 1 : 0.278 -0.092 -0.068
Linear response progress:
Degree of freedom: 53/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123463593622E+00 -0.12346E+00 0.26432E-02 18342 0.374E-01
RMM: 2 -0.103799606438E+00 0.19664E-01 -0.90805E-03 11247 0.102E-01 0.234E-01
RMM: 3 -0.100265908647E+00 0.35337E-02 -0.20325E-03 11545 0.393E-02 0.122E-01
RMM: 4 -0.975786139876E-01 0.26873E-02 -0.60661E-04 11654 0.213E-02 0.369E-02
RMM: 5 -0.969979420452E-01 0.58067E-03 -0.33048E-05 11877 0.592E-03 0.121E-02
RMM: 6 -0.969955959751E-01 0.23461E-05 -0.66458E-06 12021 0.234E-03 0.572E-03
first order change of Fermi-energy 8.992272807673007E-003
force on displaced ion 18 direction 2 : 2.855 -59.682 -13.958
Born effective charge ion 18 direction 2 : 0.012 0.008 0.056
Linear response progress:
Degree of freedom: 54/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.934460394514E-01 -0.93446E-01 -0.54431E-03 14305 0.296E-01
RMM: 2 -0.892270752578E-01 0.42190E-02 -0.54414E-03 11000 0.642E-02 0.176E-01
RMM: 3 -0.869939423171E-01 0.22331E-02 -0.59877E-04 11024 0.230E-02 0.943E-02
RMM: 4 -0.848054429669E-01 0.21885E-02 -0.45326E-04 11246 0.188E-02 0.159E-02
RMM: 5 -0.851743650786E-01 -0.36892E-03 -0.13229E-05 12043 0.389E-03 0.610E-03
RMM: 6 -0.853340746166E-01 -0.15971E-03 -0.13131E-06 12106 0.123E-03 0.218E-03
RMM: 7 -0.853751936418E-01 -0.41119E-04 -0.25079E-07 12221 0.528E-04 0.700E-04
RMM: 8 -0.853884104230E-01 -0.13217E-04 -0.79618E-08 12452 0.227E-04 0.310E-04
RMM: 9 -0.853891857599E-01 -0.77534E-06 -0.37667E-08 12693 0.138E-04 0.185E-04
first order change of Fermi-energy 3.580642226042041E-003
force on displaced ion 18 direction 3 : 2.056 -13.859 -17.502
Born effective charge ion 18 direction 3 : 0.134 0.054 -0.157
Linear response progress:
Degree of freedom: 55/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130836835327E+00 -0.13084E+00 0.26020E-02 18570 0.394E-01
RMM: 2 -0.107050322021E+00 0.23787E-01 -0.10571E-02 11310 0.113E-01 0.263E-01
RMM: 3 -0.102642980615E+00 0.44073E-02 -0.30332E-03 11527 0.469E-02 0.132E-01
RMM: 4 -0.997935896818E-01 0.28494E-02 -0.65611E-04 11622 0.223E-02 0.452E-02
RMM: 5 -0.988527355269E-01 0.94085E-03 -0.42468E-05 11778 0.677E-03 0.101E-02
RMM: 6 -0.988778428015E-01 -0.25107E-04 -0.11854E-07 12116 0.208E-03 0.366E-03
RMM: 7 -0.989056399465E-01 -0.27797E-04 0.24326E-06 12140 0.876E-04 0.187E-03
RMM: 8 -0.989227308270E-01 -0.17091E-04 0.29007E-06 12060 0.490E-04 0.759E-04
RMM: 9 -0.989236578355E-01 -0.92701E-06 0.30319E-06 12473 0.271E-04 0.420E-04
first order change of Fermi-energy -1.683745116358715E-002
force on displaced ion 19 direction 1 : -65.759 1.946 0.378
Born effective charge ion 19 direction 1 : -0.015 0.152 0.141
Linear response progress:
Degree of freedom: 56/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133238241055E+00 -0.13324E+00 0.44231E-02 19376 0.422E-01
RMM: 2 -0.109090808424E+00 0.24147E-01 -0.12151E-02 11013 0.129E-01 0.279E-01
RMM: 3 -0.103259129414E+00 0.58317E-02 -0.45756E-03 11419 0.580E-02 0.135E-01
RMM: 4 -0.100508717993E+00 0.27504E-02 -0.60403E-04 11663 0.234E-02 0.565E-02
RMM: 5 -0.992638205559E-01 0.12449E-02 -0.83981E-05 11626 0.934E-03 0.111E-02
RMM: 6 -0.992458115513E-01 0.18009E-04 -0.51655E-06 12141 0.249E-03 0.600E-03
RMM: 7 -0.992857937259E-01 -0.39982E-04 -0.14023E-06 11898 0.117E-03 0.251E-03
RMM: 8 -0.993324853167E-01 -0.46692E-04 -0.50372E-07 11904 0.651E-04 0.609E-04
RMM: 9 -0.993344241153E-01 -0.19388E-05 -0.18869E-07 12533 0.207E-04 0.337E-04
first order change of Fermi-energy 1.885834091832628E-002
force on displaced ion 19 direction 2 : 1.946 -62.946 -13.677
Born effective charge ion 19 direction 2 : 0.710 -0.521 -0.123
Linear response progress:
Degree of freedom: 57/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.953538984343E-01 -0.95354E-01 -0.19876E-03 14506 0.299E-01
RMM: 2 -0.915392923723E-01 0.38146E-02 -0.52433E-03 11063 0.683E-02 0.182E-01
RMM: 3 -0.888190214357E-01 0.27203E-02 -0.86337E-04 11441 0.273E-02 0.943E-02
RMM: 4 -0.866363010121E-01 0.21827E-02 -0.43358E-04 11236 0.187E-02 0.212E-02
RMM: 5 -0.866875889066E-01 -0.51288E-04 -0.14183E-05 12010 0.415E-03 0.817E-03
RMM: 6 -0.868642439224E-01 -0.17666E-03 -0.20628E-06 12074 0.157E-03 0.411E-03
RMM: 7 -0.869539559938E-01 -0.89712E-04 -0.61944E-07 11901 0.854E-04 0.912E-04
RMM: 8 -0.869756041631E-01 -0.21648E-04 -0.82545E-08 12380 0.264E-04 0.310E-04
RMM: 9 -0.869768819082E-01 -0.12777E-05 -0.77029E-08 12749 0.128E-04 0.182E-04
first order change of Fermi-energy 1.011391224027269E-002
force on displaced ion 19 direction 3 : 0.377 -13.679 -15.771
Born effective charge ion 19 direction 3 : 0.160 -0.122 -0.319
Linear response progress:
Degree of freedom: 58/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133266884574E+00 -0.13327E+00 0.17347E-02 18617 0.402E-01
RMM: 2 -0.108070865701E+00 0.25196E-01 -0.10869E-02 11388 0.115E-01 0.262E-01
RMM: 3 -0.103783909211E+00 0.42870E-02 -0.29354E-03 11453 0.470E-02 0.134E-01
RMM: 4 -0.100787036226E+00 0.29969E-02 -0.72085E-04 11515 0.238E-02 0.441E-02
RMM: 5 -0.999571505000E-01 0.82989E-03 -0.43396E-05 11708 0.687E-03 0.125E-02
RMM: 6 -0.999287713617E-01 0.28379E-04 -0.72740E-06 12049 0.249E-03 0.574E-03
RMM: 7 -0.999580548328E-01 -0.29283E-04 -0.17826E-06 11984 0.114E-03 0.217E-03
RMM: 8 -0.999811715266E-01 -0.23117E-04 -0.65836E-07 12085 0.591E-04 0.107E-03
RMM: 9 -0.999871146029E-01 -0.59431E-05 -0.37577E-07 12363 0.299E-04 0.497E-04
first order change of Fermi-energy 1.715630851373273E-003
force on displaced ion 20 direction 1 : -69.823 2.199 1.929
Born effective charge ion 20 direction 1 : -0.011 -0.041 -0.068
Linear response progress:
Degree of freedom: 59/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130770483632E+00 -0.13077E+00 0.63558E-02 19071 0.429E-01
RMM: 2 -0.108276778068E+00 0.22494E-01 -0.11414E-02 10968 0.126E-01 0.271E-01
RMM: 3 -0.102960899678E+00 0.53159E-02 -0.38801E-03 11360 0.548E-02 0.135E-01
RMM: 4 -0.999690334967E-01 0.29919E-02 -0.67447E-04 11554 0.248E-02 0.510E-02
RMM: 5 -0.988838242946E-01 0.10852E-02 -0.67319E-05 11737 0.862E-03 0.116E-02
RMM: 6 -0.988810643068E-01 0.27600E-05 -0.56854E-06 12074 0.249E-03 0.642E-03
first order change of Fermi-energy -1.005139220366935E-002
force on displaced ion 20 direction 2 : 2.150 -60.642 -13.472
Born effective charge ion 20 direction 2 : -0.196 0.236 0.086
Linear response progress:
Degree of freedom: 60/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.945425929851E-01 -0.94543E-01 0.14677E-03 14514 0.309E-01
RMM: 2 -0.903457174641E-01 0.41969E-02 -0.56084E-03 11152 0.717E-02 0.188E-01
RMM: 3 -0.878157640475E-01 0.25300E-02 -0.91018E-04 11681 0.282E-02 0.983E-02
RMM: 4 -0.857641295167E-01 0.20516E-02 -0.40778E-04 11275 0.187E-02 0.228E-02
RMM: 5 -0.857885196624E-01 -0.24390E-04 -0.16778E-05 12050 0.450E-03 0.876E-03
RMM: 6 -0.859692788999E-01 -0.18076E-03 -0.24327E-06 12001 0.160E-03 0.419E-03
RMM: 7 -0.860911223839E-01 -0.12184E-03 -0.73855E-07 11744 0.906E-04 0.103E-03
RMM: 8 -0.861097778088E-01 -0.18655E-04 -0.10266E-07 12267 0.300E-04 0.461E-04
RMM: 9 -0.861117384325E-01 -0.19606E-05 -0.71329E-08 12387 0.147E-04 0.208E-04
first order change of Fermi-energy -1.492123910307175E-003
force on displaced ion 20 direction 3 : 1.930 -13.405 -16.526
Born effective charge ion 20 direction 3 : -0.039 0.120 -0.179
Linear response progress:
Degree of freedom: 61/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140328925049E+00 -0.14033E+00 0.43129E-02 19574 0.441E-01
RMM: 2 -0.112739174624E+00 0.27590E-01 -0.13612E-02 11086 0.140E-01 0.294E-01
RMM: 3 -0.106175259068E+00 0.65639E-02 -0.52456E-03 11311 0.626E-02 0.141E-01
RMM: 4 -0.103107630158E+00 0.30676E-02 -0.70247E-04 11606 0.255E-02 0.588E-02
RMM: 5 -0.101718742148E+00 0.13889E-02 -0.92833E-05 11577 0.992E-03 0.107E-02
RMM: 6 -0.101683065768E+00 0.35676E-04 -0.40273E-06 12123 0.239E-03 0.532E-03
RMM: 7 -0.101721970606E+00 -0.38905E-04 -0.11202E-06 11911 0.122E-03 0.261E-03
RMM: 8 -0.101756290949E+00 -0.34320E-04 -0.38332E-07 11919 0.673E-04 0.730E-04
RMM: 9 -0.101759387424E+00 -0.30965E-05 -0.28695E-08 12476 0.232E-04 0.445E-04
first order change of Fermi-energy -1.418371364140247E-002
force on displaced ion 21 direction 1 : -66.407 3.934 3.217
Born effective charge ion 21 direction 1 : -0.854 0.650 0.225
Linear response progress:
Degree of freedom: 62/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127556746442E+00 -0.12756E+00 0.55958E-02 18491 0.402E-01
RMM: 2 -0.107321006832E+00 0.20236E-01 -0.10159E-02 11263 0.112E-01 0.261E-01
RMM: 3 -0.102899110384E+00 0.44219E-02 -0.26061E-03 11548 0.451E-02 0.132E-01
RMM: 4 -0.996956051765E-01 0.32035E-02 -0.78600E-04 11546 0.242E-02 0.388E-02
RMM: 5 -0.989692536280E-01 0.72635E-03 -0.38350E-05 11842 0.634E-03 0.949E-03
RMM: 6 -0.990058721543E-01 -0.36619E-04 -0.44082E-06 12114 0.198E-03 0.422E-03
RMM: 7 -0.990388341333E-01 -0.32962E-04 -0.10573E-06 12076 0.921E-04 0.174E-03
RMM: 8 -0.990628070385E-01 -0.23973E-04 -0.38542E-07 12055 0.473E-04 0.706E-04
RMM: 9 -0.990640539128E-01 -0.12469E-05 0.46340E-07 12627 0.228E-04 0.367E-04
first order change of Fermi-energy 2.014761507374008E-003
force on displaced ion 21 direction 2 : 3.934 -71.210 -13.444
Born effective charge ion 21 direction 2 : -0.026 -0.067 -0.031
Linear response progress:
Degree of freedom: 63/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.960467273061E-01 -0.96047E-01 -0.37800E-03 14385 0.303E-01
RMM: 2 -0.927178504566E-01 0.33289E-02 -0.54177E-03 11158 0.665E-02 0.181E-01
RMM: 3 -0.898798339503E-01 0.28380E-02 -0.74901E-04 10962 0.265E-02 0.942E-02
RMM: 4 -0.873766417041E-01 0.25032E-02 -0.54555E-04 11223 0.210E-02 0.175E-02
RMM: 5 -0.876599770379E-01 -0.28334E-03 -0.15297E-05 11957 0.427E-03 0.658E-03
RMM: 6 -0.878085983317E-01 -0.14862E-03 -0.12883E-06 12014 0.129E-03 0.208E-03
RMM: 7 -0.878586802158E-01 -0.50082E-04 -0.29442E-07 12254 0.548E-04 0.737E-04
RMM: 8 -0.878748200442E-01 -0.16140E-04 -0.71500E-08 12480 0.228E-04 0.296E-04
RMM: 9 -0.878737255594E-01 0.10945E-05 -0.60470E-08 12947 0.143E-04 0.160E-04
first order change of Fermi-energy 1.149629026202525E-002
force on displaced ion 21 direction 3 : 3.218 -13.447 -14.553
Born effective charge ion 21 direction 3 : 0.015 0.042 -0.255
Linear response progress:
Degree of freedom: 64/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129925192189E+00 -0.12993E+00 0.10311E-01 19925 0.458E-01
RMM: 2 -0.103322977363E+00 0.26602E-01 -0.14583E-02 11290 0.141E-01 0.267E-01
RMM: 3 -0.998970324045E-01 0.34259E-02 -0.25684E-03 11339 0.475E-02 0.143E-01
RMM: 4 -0.974571057874E-01 0.24399E-02 -0.53104E-04 11567 0.237E-02 0.492E-02
RMM: 5 -0.966034612585E-01 0.85364E-03 -0.58953E-05 11772 0.844E-03 0.111E-02
RMM: 6 -0.966701744897E-01 -0.66713E-04 -0.78411E-06 12117 0.281E-03 0.634E-03
RMM: 7 -0.967213480123E-01 -0.51174E-04 -0.33306E-06 11996 0.167E-03 0.266E-03
RMM: 8 -0.967434628480E-01 -0.22115E-04 0.10726E-07 12134 0.828E-04 0.127E-03
RMM: 9 -0.967322301247E-01 0.11233E-04 0.26129E-08 12369 0.556E-04 0.748E-04
RMM: 10 -0.967271785093E-01 0.50516E-05 0.27090E-07 12608 0.319E-04 0.393E-04
first order change of Fermi-energy 5.034643146429874E-002
force on displaced ion 22 direction 1 : -61.738 -3.209 -0.214
Born effective charge ion 22 direction 1 : 1.757 -1.427 -0.773
Linear response progress:
Degree of freedom: 65/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130704135200E+00 -0.13070E+00 0.97800E-02 19956 0.453E-01
RMM: 2 -0.105088279614E+00 0.25616E-01 -0.13881E-02 11293 0.136E-01 0.273E-01
RMM: 3 -0.101272946816E+00 0.38153E-02 -0.29638E-03 11550 0.492E-02 0.143E-01
RMM: 4 -0.988546024410E-01 0.24183E-02 -0.50091E-04 11785 0.230E-02 0.537E-02
RMM: 5 -0.978463367741E-01 0.10083E-02 -0.66381E-05 11840 0.896E-03 0.119E-02
RMM: 6 -0.978918779901E-01 -0.45541E-04 -0.70492E-06 12150 0.293E-03 0.738E-03
RMM: 7 -0.979492956246E-01 -0.57418E-04 -0.60781E-07 11945 0.183E-03 0.252E-03
RMM: 8 -0.979738026939E-01 -0.24507E-04 0.10137E-06 12189 0.855E-04 0.130E-03
RMM: 9 -0.979587954276E-01 0.15007E-04 0.18253E-06 12334 0.591E-04 0.712E-04
RMM: 10 -0.979544050240E-01 0.43904E-05 0.22035E-06 12581 0.316E-04 0.377E-04
first order change of Fermi-energy -6.524118065968088E-002
force on displaced ion 22 direction 2 : -3.209 -65.014 -14.367
Born effective charge ion 22 direction 2 : -1.485 1.551 0.768
Linear response progress:
Degree of freedom: 66/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.940031510036E-01 -0.94003E-01 0.18103E-02 15365 0.330E-01
RMM: 2 -0.898717788402E-01 0.41314E-02 -0.65070E-03 11499 0.792E-02 0.174E-01
RMM: 3 -0.882790530638E-01 0.15927E-02 -0.58114E-04 11586 0.242E-02 0.954E-02
RMM: 4 -0.867318517141E-01 0.15472E-02 -0.22359E-04 11223 0.154E-02 0.199E-02
RMM: 5 -0.867155849505E-01 0.16267E-04 -0.11605E-05 12087 0.374E-03 0.722E-03
RMM: 6 -0.868776805412E-01 -0.16210E-03 -0.22519E-06 12148 0.151E-03 0.400E-03
RMM: 7 -0.869750166707E-01 -0.97336E-04 -0.75290E-07 11820 0.893E-04 0.852E-04
RMM: 8 -0.869760472493E-01 -0.10306E-05 -0.97054E-08 12441 0.279E-04 0.408E-04
first order change of Fermi-energy -1.490221112661061E-002
force on displaced ion 22 direction 3 : -0.219 -14.363 -17.954
Born effective charge ion 22 direction 3 : -0.254 0.179 0.181
Linear response progress:
Degree of freedom: 67/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116682889193E+00 -0.11668E+00 0.36377E-02 18496 0.378E-01
RMM: 2 -0.100380667236E+00 0.16302E-01 -0.10787E-02 11142 0.112E-01 0.229E-01
RMM: 3 -0.974929768147E-01 0.28877E-02 -0.23455E-03 11517 0.414E-02 0.118E-01
RMM: 4 -0.958182073433E-01 0.16748E-02 -0.27614E-04 11679 0.165E-02 0.470E-02
RMM: 5 -0.950193067019E-01 0.79890E-03 -0.43275E-05 11582 0.675E-03 0.758E-03
RMM: 6 -0.951171221093E-01 -0.97815E-04 -0.24980E-06 12101 0.166E-03 0.290E-03
RMM: 7 -0.951637322403E-01 -0.46610E-04 -0.46205E-07 12061 0.734E-04 0.123E-03
RMM: 8 -0.951771709846E-01 -0.13439E-04 -0.75534E-08 12273 0.302E-04 0.474E-04
RMM: 9 -0.951769763271E-01 0.19466E-06 -0.31060E-08 12428 0.165E-04 0.221E-04
first order change of Fermi-energy 1.052801596370667E-002
force on displaced ion 23 direction 1 : -43.156 13.822 -19.837
Born effective charge ion 23 direction 1 : 0.031 -0.028 0.046
Linear response progress:
Degree of freedom: 68/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113002503778E+00 -0.11300E+00 0.11200E-01 19882 0.424E-01
RMM: 2 -0.952635678901E-01 0.17739E-01 -0.11799E-02 11472 0.121E-01 0.234E-01
RMM: 3 -0.927094649742E-01 0.25541E-02 -0.16698E-03 11783 0.376E-02 0.127E-01
RMM: 4 -0.907115352425E-01 0.19979E-02 -0.41637E-04 11900 0.209E-02 0.401E-02
RMM: 5 -0.901668715487E-01 0.54466E-03 -0.47159E-05 12037 0.705E-03 0.117E-02
RMM: 6 -0.902871574479E-01 -0.12029E-03 -0.86574E-06 12137 0.272E-03 0.534E-03
RMM: 7 -0.903528381975E-01 -0.65681E-04 -0.37191E-06 12016 0.166E-03 0.290E-03
RMM: 8 -0.903644332902E-01 -0.11595E-04 -0.77395E-07 12261 0.810E-04 0.141E-03
RMM: 9 -0.903500723348E-01 0.14361E-04 0.12092E-06 12363 0.629E-04 0.705E-04
RMM: 10 -0.903441260332E-01 0.59463E-05 0.33983E-06 12763 0.317E-04 0.407E-04
first order change of Fermi-energy -2.340121353623381E-002
force on displaced ion 23 direction 2 : 13.825 -45.581 -7.902
Born effective charge ion 23 direction 2 : -1.377 1.801 1.159
Linear response progress:
Degree of freedom: 69/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113166199592E+00 -0.11317E+00 0.70181E-02 19696 0.398E-01
RMM: 2 -0.968211617813E-01 0.16345E-01 -0.11128E-02 11417 0.116E-01 0.230E-01
RMM: 3 -0.942413490319E-01 0.25798E-02 -0.17925E-03 11615 0.382E-02 0.123E-01
RMM: 4 -0.924233074912E-01 0.18180E-02 -0.33812E-04 11757 0.186E-02 0.419E-02
RMM: 5 -0.918054196544E-01 0.61789E-03 -0.39620E-05 11730 0.678E-03 0.923E-03
RMM: 6 -0.919170025214E-01 -0.11158E-03 -0.39680E-06 12172 0.216E-03 0.391E-03
RMM: 7 -0.919693472185E-01 -0.52345E-04 -0.58753E-07 12061 0.115E-03 0.208E-03
RMM: 8 -0.919812650016E-01 -0.11918E-04 0.14676E-07 12280 0.571E-04 0.953E-04
RMM: 9 -0.919727079052E-01 0.85571E-05 0.15778E-07 12356 0.414E-04 0.459E-04
first order change of Fermi-energy -1.687104841469056E-002
force on displaced ion 23 direction 3 : -19.832 -7.900 -41.182
Born effective charge ion 23 direction 3 : -0.627 0.904 0.810
Linear response progress:
Degree of freedom: 70/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113236644755E+00 -0.11324E+00 0.27401E-02 18005 0.351E-01
RMM: 2 -0.996225825486E-01 0.13614E-01 -0.85486E-03 11154 0.947E-02 0.223E-01
RMM: 3 -0.960611359572E-01 0.35614E-02 -0.18466E-03 11632 0.369E-02 0.113E-01
RMM: 4 -0.936006253506E-01 0.24605E-02 -0.49617E-04 11734 0.192E-02 0.348E-02
RMM: 5 -0.930533138555E-01 0.54731E-03 -0.28472E-05 11939 0.524E-03 0.912E-03
RMM: 6 -0.931462875355E-01 -0.92974E-04 -0.32197E-06 12110 0.175E-03 0.393E-03
RMM: 7 -0.931982418676E-01 -0.51954E-04 -0.84462E-07 11977 0.871E-04 0.160E-03
RMM: 8 -0.932238651207E-01 -0.25623E-04 -0.21260E-07 12169 0.421E-04 0.603E-04
RMM: 9 -0.932263941173E-01 -0.25290E-05 -0.96164E-08 12570 0.212E-04 0.343E-04
first order change of Fermi-energy 2.502304805733768E-002
force on displaced ion 24 direction 1 : -41.910 11.301 -21.083
Born effective charge ion 24 direction 1 : -0.217 0.176 0.240
Linear response progress:
Degree of freedom: 71/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131231229553E+00 -0.13123E+00 0.36500E-02 19116 0.396E-01
RMM: 2 -0.108417113017E+00 0.22814E-01 -0.11842E-02 11059 0.119E-01 0.281E-01
RMM: 3 -0.102527819595E+00 0.58893E-02 -0.43976E-03 11331 0.557E-02 0.134E-01
RMM: 4 -0.998227810006E-01 0.27050E-02 -0.53742E-04 11650 0.219E-02 0.558E-02
RMM: 5 -0.985551191238E-01 0.12677E-02 -0.83100E-05 11570 0.880E-03 0.993E-03
RMM: 6 -0.985835125111E-01 -0.28393E-04 -0.28778E-06 12141 0.191E-03 0.417E-03
RMM: 7 -0.986460451753E-01 -0.62533E-04 -0.83818E-07 11889 0.105E-03 0.189E-03
RMM: 8 -0.986663308583E-01 -0.20286E-04 -0.41962E-08 12159 0.460E-04 0.569E-04
RMM: 9 -0.986681466158E-01 -0.18158E-05 0.86114E-09 12324 0.193E-04 0.296E-04
first order change of Fermi-energy 1.074148303538136E-002
force on displaced ion 24 direction 2 : 11.302 -56.218 -16.501
Born effective charge ion 24 direction 2 : 0.057 -0.398 -0.145
Linear response progress:
Degree of freedom: 72/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112685817847E+00 -0.11269E+00 0.16298E-02 17596 0.346E-01
RMM: 2 -0.989341849567E-01 0.13752E-01 -0.77720E-03 11220 0.892E-02 0.220E-01
RMM: 3 -0.956907068844E-01 0.32435E-02 -0.16629E-03 11579 0.346E-02 0.114E-01
RMM: 4 -0.931629529043E-01 0.25278E-02 -0.53471E-04 11635 0.197E-02 0.312E-02
RMM: 5 -0.927656827623E-01 0.39727E-03 -0.22289E-05 11907 0.470E-03 0.902E-03
RMM: 6 -0.928776980650E-01 -0.11202E-03 -0.36402E-06 12056 0.180E-03 0.403E-03
RMM: 7 -0.929288189813E-01 -0.51121E-04 -0.88531E-07 11998 0.862E-04 0.154E-03
RMM: 8 -0.929542193750E-01 -0.25400E-04 -0.26307E-07 12081 0.405E-04 0.542E-04
RMM: 9 -0.929566963641E-01 -0.24770E-05 -0.57120E-08 12574 0.210E-04 0.308E-04
first order change of Fermi-energy 1.376199135848521E-002
force on displaced ion 24 direction 3 : -21.082 -16.501 -44.069
Born effective charge ion 24 direction 3 : 0.252 -0.039 -0.183
Linear response progress:
Degree of freedom: 73/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111967244613E+00 -0.11197E+00 0.31273E-02 18025 0.360E-01
RMM: 2 -0.977014077448E-01 0.14266E-01 -0.77395E-03 11318 0.927E-02 0.222E-01
RMM: 3 -0.943977866621E-01 0.33036E-02 -0.20341E-03 11748 0.379E-02 0.113E-01
RMM: 4 -0.923332816591E-01 0.20645E-02 -0.41060E-04 11775 0.177E-02 0.401E-02
RMM: 5 -0.916689205451E-01 0.66436E-03 -0.36133E-05 11856 0.580E-03 0.933E-03
RMM: 6 -0.917744145930E-01 -0.10549E-03 -0.32900E-06 12095 0.170E-03 0.292E-03
RMM: 7 -0.918302389169E-01 -0.55824E-04 -0.50506E-07 12104 0.721E-04 0.126E-03
RMM: 8 -0.918439614187E-01 -0.13723E-04 -0.71623E-08 12292 0.336E-04 0.623E-04
RMM: 9 -0.918484666210E-01 -0.45052E-05 -0.31856E-08 12357 0.215E-04 0.287E-04
first order change of Fermi-energy 6.793632381452142E-003
force on displaced ion 25 direction 1 : -38.573 7.818 -17.102
Born effective charge ion 25 direction 1 : -0.089 -0.140 0.150
Linear response progress:
Degree of freedom: 74/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117550889336E+00 -0.11755E+00 0.66916E-02 18060 0.369E-01
RMM: 2 -0.101576740914E+00 0.15974E-01 -0.88321E-03 11245 0.971E-02 0.234E-01
RMM: 3 -0.979937148436E-01 0.35830E-02 -0.25680E-03 11602 0.411E-02 0.121E-01
RMM: 4 -0.957536432503E-01 0.22401E-02 -0.47746E-04 11690 0.189E-02 0.442E-02
RMM: 5 -0.949612493773E-01 0.79239E-03 -0.41066E-05 11790 0.611E-03 0.929E-03
RMM: 6 -0.950123676446E-01 -0.51118E-04 -0.32523E-06 12081 0.180E-03 0.351E-03
RMM: 7 -0.950565993686E-01 -0.44232E-04 -0.62835E-07 12095 0.877E-04 0.180E-03
RMM: 8 -0.950763345506E-01 -0.19735E-04 -0.31928E-08 12168 0.436E-04 0.686E-04
RMM: 9 -0.950813605109E-01 -0.50260E-05 0.32602E-08 12343 0.244E-04 0.271E-04
first order change of Fermi-energy -5.814569421269677E-003
force on displaced ion 25 direction 2 : 7.820 -54.158 -14.014
Born effective charge ion 25 direction 2 : -0.185 0.097 0.105
Linear response progress:
Degree of freedom: 75/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108254392937E+00 -0.10825E+00 0.55215E-02 17378 0.349E-01
RMM: 2 -0.985813031399E-01 0.96731E-02 -0.69745E-03 11196 0.868E-02 0.223E-01
RMM: 3 -0.948542521085E-01 0.37271E-02 -0.22444E-03 11487 0.394E-02 0.112E-01
RMM: 4 -0.926185120527E-01 0.22357E-02 -0.41424E-04 11665 0.182E-02 0.399E-02
RMM: 5 -0.919483852243E-01 0.67013E-03 -0.37311E-05 11718 0.586E-03 0.863E-03
RMM: 6 -0.920655724673E-01 -0.11719E-03 -0.25130E-06 12104 0.160E-03 0.298E-03
RMM: 7 -0.921223153898E-01 -0.56743E-04 -0.57745E-07 12012 0.766E-04 0.124E-03
RMM: 8 -0.921347983048E-01 -0.12483E-04 -0.16223E-07 12334 0.312E-04 0.488E-04
RMM: 9 -0.921358512830E-01 -0.10530E-05 -0.10412E-07 12377 0.180E-04 0.219E-04
first order change of Fermi-energy 2.311207743674881E-002
force on displaced ion 25 direction 3 : -17.105 -14.016 -37.162
Born effective charge ion 25 direction 3 : 0.211 0.076 -0.058
Linear response progress:
Degree of freedom: 76/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110285537849E+00 -0.11029E+00 0.24922E-02 17535 0.345E-01
RMM: 2 -0.987813487617E-01 0.11504E-01 -0.78844E-03 11182 0.918E-02 0.220E-01
RMM: 3 -0.950927608896E-01 0.36886E-02 -0.18590E-03 11562 0.372E-02 0.111E-01
RMM: 4 -0.926828407178E-01 0.24099E-02 -0.47624E-04 11676 0.192E-02 0.349E-02
RMM: 5 -0.921634611924E-01 0.51938E-03 -0.31432E-05 11906 0.548E-03 0.883E-03
RMM: 6 -0.922749986765E-01 -0.11154E-03 -0.25360E-06 12059 0.161E-03 0.340E-03
RMM: 7 -0.923334596823E-01 -0.58461E-04 -0.65561E-07 12007 0.847E-04 0.158E-03
RMM: 8 -0.923564998444E-01 -0.23040E-04 -0.17971E-07 12185 0.389E-04 0.512E-04
RMM: 9 -0.923603698037E-01 -0.38700E-05 -0.11369E-07 12393 0.196E-04 0.237E-04
first order change of Fermi-energy 6.076054924308849E-003
force on displaced ion 26 direction 1 : -36.421 11.633 -22.498
Born effective charge ion 26 direction 1 : -0.115 -0.163 -0.001
Linear response progress:
Degree of freedom: 77/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127497673254E+00 -0.12750E+00 0.38667E-02 18313 0.382E-01
RMM: 2 -0.106747815285E+00 0.20750E-01 -0.10260E-02 11091 0.107E-01 0.262E-01
RMM: 3 -0.102138997588E+00 0.46088E-02 -0.30937E-03 11599 0.460E-02 0.131E-01
RMM: 4 -0.993155620929E-01 0.28234E-02 -0.61159E-04 11698 0.214E-02 0.460E-02
RMM: 5 -0.983677519907E-01 0.94781E-03 -0.49171E-05 11874 0.664E-03 0.967E-03
RMM: 6 -0.984030904905E-01 -0.35338E-04 -0.35120E-06 12085 0.179E-03 0.327E-03
RMM: 7 -0.984490269017E-01 -0.45936E-04 -0.75892E-07 11946 0.864E-04 0.161E-03
RMM: 8 -0.984621332117E-01 -0.13106E-04 -0.17713E-07 12232 0.399E-04 0.679E-04
RMM: 9 -0.984641386076E-01 -0.20054E-05 -0.12464E-07 12182 0.240E-04 0.276E-04
first order change of Fermi-energy 7.297438723719019E-003
force on displaced ion 26 direction 2 : 11.631 -62.303 -12.709
Born effective charge ion 26 direction 2 : 0.146 -0.210 -0.143
Linear response progress:
Degree of freedom: 78/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120885250760E+00 -0.12089E+00 0.36996E-02 18739 0.377E-01
RMM: 2 -0.103702772048E+00 0.17182E-01 -0.10541E-02 11045 0.111E-01 0.252E-01
RMM: 3 -0.989118630060E-01 0.47909E-02 -0.32511E-03 11407 0.480E-02 0.124E-01
RMM: 4 -0.963794860201E-01 0.25324E-02 -0.53443E-04 11755 0.209E-02 0.478E-02
RMM: 5 -0.954551937132E-01 0.92429E-03 -0.59132E-05 11744 0.742E-03 0.913E-03
RMM: 6 -0.955099189635E-01 -0.54725E-04 -0.26604E-06 12176 0.174E-03 0.401E-03
RMM: 7 -0.955797302512E-01 -0.69811E-04 -0.13521E-06 11981 0.101E-03 0.186E-03
RMM: 8 -0.956059836722E-01 -0.26253E-04 -0.32462E-07 12240 0.468E-04 0.583E-04
RMM: 9 -0.956091510642E-01 -0.31674E-05 -0.10213E-07 12446 0.218E-04 0.309E-04
first order change of Fermi-energy -7.433225896413820E-003
force on displaced ion 26 direction 3 : -22.500 -12.710 -46.808
Born effective charge ion 26 direction 3 : 0.399 -0.379 -0.332
Linear response progress:
Degree of freedom: 79/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113083732187E+00 -0.11308E+00 0.23391E-02 17471 0.344E-01
RMM: 2 -0.996670045388E-01 0.13417E-01 -0.73572E-03 10981 0.868E-02 0.236E-01
RMM: 3 -0.962267969926E-01 0.34402E-02 -0.18010E-03 11601 0.356E-02 0.122E-01
RMM: 4 -0.935943966680E-01 0.26324E-02 -0.57811E-04 11627 0.200E-02 0.327E-02
RMM: 5 -0.931598481508E-01 0.43455E-03 -0.22744E-05 11949 0.474E-03 0.943E-03
RMM: 6 -0.933135486671E-01 -0.15370E-03 -0.43389E-06 12032 0.176E-03 0.284E-03
RMM: 7 -0.933576128175E-01 -0.44064E-04 -0.81941E-07 12063 0.734E-04 0.154E-03
RMM: 8 -0.933718032797E-01 -0.14190E-04 -0.37595E-07 12127 0.391E-04 0.566E-04
RMM: 9 -0.933768655545E-01 -0.50623E-05 -0.37232E-07 12464 0.224E-04 0.279E-04
first order change of Fermi-energy -2.206099042608711E-002
force on displaced ion 27 direction 1 : -47.157 9.464 -32.613
Born effective charge ion 27 direction 1 : -0.012 -0.062 0.141
Linear response progress:
Degree of freedom: 80/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126830638159E+00 -0.12683E+00 0.10584E-01 18518 0.401E-01
RMM: 2 -0.108998067482E+00 0.17833E-01 -0.93623E-03 10848 0.109E-01 0.278E-01
RMM: 3 -0.103393309953E+00 0.56048E-02 -0.43849E-03 11179 0.536E-02 0.138E-01
RMM: 4 -0.100566001868E+00 0.28273E-02 -0.54180E-04 11433 0.214E-02 0.556E-02
RMM: 5 -0.992328001833E-01 0.13332E-02 -0.81830E-05 11597 0.862E-03 0.102E-02
RMM: 6 -0.992780271971E-01 -0.45227E-04 -0.33081E-06 12092 0.188E-03 0.352E-03
RMM: 7 -0.993409350178E-01 -0.62908E-04 -0.72393E-07 11894 0.915E-04 0.134E-03
RMM: 8 -0.993487753067E-01 -0.78403E-05 -0.13451E-08 12297 0.334E-04 0.546E-04
first order change of Fermi-energy 9.540684808229116E-003
force on displaced ion 27 direction 2 : 9.469 -57.969 -13.079
Born effective charge ion 27 direction 2 : -0.160 0.107 0.089
Linear response progress:
Degree of freedom: 81/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115481501200E+00 -0.11548E+00 0.24335E-02 17750 0.348E-01
RMM: 2 -0.100294875942E+00 0.15187E-01 -0.80914E-03 11009 0.902E-02 0.241E-01
RMM: 3 -0.967366424980E-01 0.35582E-02 -0.20716E-03 11587 0.377E-02 0.124E-01
RMM: 4 -0.941867640378E-01 0.25499E-02 -0.61885E-04 11612 0.204E-02 0.371E-02
RMM: 5 -0.936751022166E-01 0.51166E-03 -0.27906E-05 11926 0.517E-03 0.101E-02
RMM: 6 -0.937846005501E-01 -0.10950E-03 -0.39364E-06 11997 0.173E-03 0.329E-03
RMM: 7 -0.938365092050E-01 -0.51909E-04 -0.72780E-07 12100 0.777E-04 0.167E-03
RMM: 8 -0.938577038626E-01 -0.21195E-04 -0.27299E-07 12124 0.417E-04 0.571E-04
RMM: 9 -0.938644667247E-01 -0.67629E-05 -0.30286E-07 12426 0.207E-04 0.245E-04
first order change of Fermi-energy -4.346044239389446E-003
force on displaced ion 27 direction 3 : -32.614 -13.076 -51.472
Born effective charge ion 27 direction 3 : -0.002 0.123 -0.073
Linear response progress:
Degree of freedom: 82/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110167873098E+00 -0.11017E+00 0.69647E-02 17552 0.353E-01
RMM: 2 -0.990375143316E-01 0.11130E-01 -0.78534E-03 10904 0.910E-02 0.227E-01
RMM: 3 -0.951298732106E-01 0.39076E-02 -0.26108E-03 11341 0.414E-02 0.114E-01
RMM: 4 -0.929974218437E-01 0.21325E-02 -0.39609E-04 11625 0.177E-02 0.439E-02
RMM: 5 -0.921839913560E-01 0.81343E-03 -0.50230E-05 11597 0.669E-03 0.867E-03
RMM: 6 -0.923094490592E-01 -0.12546E-03 -0.29980E-06 12047 0.178E-03 0.326E-03
RMM: 7 -0.923644593329E-01 -0.55010E-04 -0.69772E-07 12059 0.808E-04 0.131E-03
RMM: 8 -0.923866821315E-01 -0.22223E-04 -0.17421E-07 12219 0.325E-04 0.431E-04
RMM: 9 -0.923885179229E-01 -0.18358E-05 -0.14665E-07 12698 0.166E-04 0.203E-04
first order change of Fermi-energy -3.569207739873015E-003
force on displaced ion 28 direction 1 : -37.747 10.527 -17.898
Born effective charge ion 28 direction 1 : -0.086 -0.163 -0.063
Linear response progress:
Degree of freedom: 83/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121128444668E+00 -0.12113E+00 0.36537E-02 18065 0.362E-01
RMM: 2 -0.102493392263E+00 0.18635E-01 -0.87333E-03 11149 0.954E-02 0.234E-01
RMM: 3 -0.987974408009E-01 0.36960E-02 -0.23283E-03 11559 0.393E-02 0.119E-01
RMM: 4 -0.964158309721E-01 0.23816E-02 -0.50722E-04 11654 0.188E-02 0.416E-02
RMM: 5 -0.956587770268E-01 0.75705E-03 -0.36274E-05 11819 0.572E-03 0.907E-03
RMM: 6 -0.957095300561E-01 -0.50753E-04 -0.38111E-06 12070 0.186E-03 0.347E-03
RMM: 7 -0.957429268073E-01 -0.33397E-04 -0.76257E-07 12052 0.868E-04 0.174E-03
RMM: 8 -0.957633741722E-01 -0.20447E-04 -0.26678E-07 11982 0.450E-04 0.680E-04
RMM: 9 -0.957651647083E-01 -0.17905E-05 -0.17485E-07 12473 0.256E-04 0.351E-04
first order change of Fermi-energy 2.944205980393022E-003
force on displaced ion 28 direction 2 : 10.525 -55.027 -11.007
Born effective charge ion 28 direction 2 : 0.284 -0.235 -0.034
Linear response progress:
Degree of freedom: 84/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107159660424E+00 -0.10716E+00 0.45202E-02 17078 0.341E-01
RMM: 2 -0.969914397363E-01 0.10168E-01 -0.73892E-03 10956 0.851E-02 0.213E-01
RMM: 3 -0.938148081663E-01 0.31766E-02 -0.17996E-03 11276 0.349E-02 0.109E-01
RMM: 4 -0.916498910393E-01 0.21649E-02 -0.41245E-04 11592 0.174E-02 0.348E-02
RMM: 5 -0.911058558729E-01 0.54404E-03 -0.29886E-05 11757 0.518E-03 0.814E-03
RMM: 6 -0.912649587281E-01 -0.15910E-03 -0.31291E-06 12009 0.168E-03 0.251E-03
RMM: 7 -0.913093472054E-01 -0.44388E-04 -0.49612E-07 12129 0.701E-04 0.123E-03
RMM: 8 -0.913194626577E-01 -0.10115E-04 -0.79872E-08 12282 0.318E-04 0.520E-04
RMM: 9 -0.913216940870E-01 -0.22314E-05 -0.15248E-08 12432 0.211E-04 0.239E-04
first order change of Fermi-energy 8.045191427141773E-003
force on displaced ion 28 direction 3 : -17.896 -11.009 -37.438
Born effective charge ion 28 direction 3 : 0.234 0.291 -0.098
Linear response progress:
Degree of freedom: 85/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134632400389E+00 -0.13463E+00 0.39213E-02 19549 0.430E-01
RMM: 2 -0.109434025698E+00 0.25198E-01 -0.13184E-02 11306 0.135E-01 0.279E-01
RMM: 3 -0.104025234593E+00 0.54088E-02 -0.47586E-03 11503 0.608E-02 0.139E-01
RMM: 4 -0.101870073443E+00 0.21552E-02 -0.63382E-04 11862 0.251E-02 0.688E-02
RMM: 5 -0.100656950622E+00 0.12131E-02 -0.13515E-04 11722 0.114E-02 0.249E-02
RMM: 6 -0.100301491789E+00 0.35546E-03 -0.14573E-05 11876 0.398E-03 0.657E-03
RMM: 7 -0.100333579139E+00 -0.32087E-04 -0.17104E-06 12163 0.137E-03 0.339E-03
RMM: 8 -0.100365615648E+00 -0.32037E-04 -0.50478E-07 12156 0.707E-04 0.141E-03
RMM: 9 -0.100393128973E+00 -0.27513E-04 -0.23206E-07 12202 0.441E-04 0.452E-04
RMM: 10 -0.100394160805E+00 -0.10318E-05 -0.21274E-07 12749 0.194E-04 0.307E-04
first order change of Fermi-energy 2.678040069552523E-002
force on displaced ion 29 direction 1 : -69.172 -17.623 -6.461
Born effective charge ion 29 direction 1 : -1.260 -0.276 -0.626
Linear response progress:
Degree of freedom: 86/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115817940831E+00 -0.11582E+00 0.19520E-02 18581 0.380E-01
RMM: 2 -0.100574726832E+00 0.15243E-01 -0.93706E-03 11288 0.111E-01 0.237E-01
RMM: 3 -0.966139414755E-01 0.39608E-02 -0.22205E-03 11776 0.427E-02 0.119E-01
RMM: 4 -0.941712183093E-01 0.24427E-02 -0.47891E-04 11903 0.212E-02 0.430E-02
RMM: 5 -0.935697705408E-01 0.60145E-03 -0.59724E-05 11937 0.763E-03 0.183E-02
RMM: 6 -0.935445678877E-01 0.25203E-04 -0.11074E-05 11799 0.306E-03 0.618E-03
RMM: 7 -0.936497865548E-01 -0.10522E-03 -0.18069E-06 11891 0.137E-03 0.189E-03
RMM: 8 -0.936768444532E-01 -0.27058E-04 -0.24638E-07 12288 0.466E-04 0.689E-04
RMM: 9 -0.936813561879E-01 -0.45117E-05 -0.76281E-08 12570 0.194E-04 0.363E-04
first order change of Fermi-energy 1.079452142586090E-002
force on displaced ion 29 direction 2 : -17.626 -37.008 15.003
Born effective charge ion 29 direction 2 : -0.104 0.041 -0.107
Linear response progress:
Degree of freedom: 87/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112677136077E+00 -0.11268E+00 0.79325E-03 18299 0.370E-01
RMM: 2 -0.987915825986E-01 0.13886E-01 -0.91750E-03 11386 0.107E-01 0.210E-01
RMM: 3 -0.954034919687E-01 0.33881E-02 -0.16157E-03 11676 0.378E-02 0.107E-01
RMM: 4 -0.931890426385E-01 0.22144E-02 -0.46931E-04 11839 0.203E-02 0.367E-02
RMM: 5 -0.927364439959E-01 0.45260E-03 -0.47630E-05 11956 0.690E-03 0.165E-02
RMM: 6 -0.927421297975E-01 -0.56858E-05 -0.89182E-06 11859 0.285E-03 0.601E-03
first order change of Fermi-energy 3.009234987257914E-002
force on displaced ion 29 direction 3 : -6.514 15.091 -31.232
Born effective charge ion 29 direction 3 : -0.842 -0.201 -0.490
Linear response progress:
Degree of freedom: 88/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143499343430E+00 -0.14350E+00 0.27612E-02 19727 0.430E-01
RMM: 2 -0.114082223654E+00 0.29417E-01 -0.14637E-02 11282 0.139E-01 0.316E-01
RMM: 3 -0.107274888112E+00 0.68073E-02 -0.67325E-03 11425 0.703E-02 0.155E-01
RMM: 4 -0.104822101292E+00 0.24528E-02 -0.72332E-04 11709 0.269E-02 0.776E-02
RMM: 5 -0.103408915918E+00 0.14132E-02 -0.17821E-04 11745 0.127E-02 0.306E-02
RMM: 6 -0.102923937833E+00 0.48498E-03 -0.26128E-05 11826 0.513E-03 0.886E-03
RMM: 7 -0.102942210100E+00 -0.18272E-04 -0.29393E-06 12036 0.173E-03 0.426E-03
RMM: 8 -0.102983373275E+00 -0.41163E-04 -0.67422E-07 12051 0.840E-04 0.133E-03
RMM: 9 -0.103006484235E+00 -0.23111E-04 -0.15674E-07 12323 0.375E-04 0.466E-04
RMM: 10 -0.103008025750E+00 -0.15415E-05 -0.92018E-08 12630 0.184E-04 0.280E-04
first order change of Fermi-energy 8.285540367802824E-003
force on displaced ion 30 direction 1 : -79.500 -15.118 -14.018
Born effective charge ion 30 direction 1 : -0.506 -0.293 0.130
Linear response progress:
Degree of freedom: 89/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106245095979E+00 -0.10625E+00 0.12607E-02 17399 0.348E-01
RMM: 2 -0.970299540665E-01 0.92151E-02 -0.74556E-03 11505 0.936E-02 0.213E-01
RMM: 3 -0.935552131089E-01 0.34747E-02 -0.16297E-03 11682 0.375E-02 0.106E-01
RMM: 4 -0.914683751798E-01 0.20868E-02 -0.41368E-04 11752 0.190E-02 0.364E-02
RMM: 5 -0.910049901468E-01 0.46339E-03 -0.45540E-05 11865 0.677E-03 0.150E-02
RMM: 6 -0.910448816476E-01 -0.39892E-04 -0.75734E-06 11948 0.266E-03 0.626E-03
RMM: 7 -0.911581588697E-01 -0.11328E-03 -0.14129E-06 11824 0.123E-03 0.169E-03
RMM: 8 -0.911960177231E-01 -0.37859E-04 -0.23824E-07 12246 0.424E-04 0.729E-04
RMM: 9 -0.912056858479E-01 -0.96681E-05 -0.15597E-07 12347 0.214E-04 0.311E-04
first order change of Fermi-energy -1.956153464519605E-002
force on displaced ion 30 direction 2 : -15.117 -25.074 10.329
Born effective charge ion 30 direction 2 : -0.242 -0.174 0.127
Linear response progress:
Degree of freedom: 90/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118825443230E+00 -0.11883E+00 0.28645E-02 19061 0.384E-01
RMM: 2 -0.102171765052E+00 0.16654E-01 -0.98816E-03 11339 0.114E-01 0.233E-01
RMM: 3 -0.982851425549E-01 0.38866E-02 -0.22309E-03 11745 0.431E-02 0.119E-01
RMM: 4 -0.957970668862E-01 0.24881E-02 -0.49709E-04 11770 0.213E-02 0.413E-02
RMM: 5 -0.951046104743E-01 0.69246E-03 -0.47860E-05 11873 0.705E-03 0.138E-02
RMM: 6 -0.951264288403E-01 -0.21818E-04 -0.74864E-06 12040 0.259E-03 0.620E-03
RMM: 7 -0.952131680656E-01 -0.86739E-04 -0.15295E-06 11815 0.125E-03 0.181E-03
RMM: 8 -0.952436328134E-01 -0.30465E-04 -0.24865E-07 12269 0.472E-04 0.742E-04
RMM: 9 -0.952486873133E-01 -0.50545E-05 -0.75901E-08 12409 0.199E-04 0.365E-04
first order change of Fermi-energy -1.821844085831970E-002
force on displaced ion 30 direction 3 : -14.018 10.331 -38.915
Born effective charge ion 30 direction 3 : 0.260 0.133 0.052
Linear response progress:
Degree of freedom: 91/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127241522912E+00 -0.12724E+00 0.81208E-02 18925 0.407E-01
RMM: 2 -0.108757402558E+00 0.18484E-01 -0.11098E-02 11248 0.118E-01 0.290E-01
RMM: 3 -0.102792941735E+00 0.59645E-02 -0.50652E-03 11622 0.605E-02 0.141E-01
RMM: 4 -0.100033051710E+00 0.27599E-02 -0.66264E-04 11713 0.248E-02 0.608E-02
RMM: 5 -0.988677760519E-01 0.11653E-02 -0.11265E-04 11704 0.106E-02 0.215E-02
RMM: 6 -0.987069382666E-01 0.16084E-03 -0.15028E-05 11936 0.394E-03 0.709E-03
RMM: 7 -0.987619974477E-01 -0.55059E-04 -0.16727E-06 12014 0.139E-03 0.354E-03
RMM: 8 -0.988075239510E-01 -0.45527E-04 -0.60940E-07 12072 0.806E-04 0.103E-03
RMM: 9 -0.988211829024E-01 -0.13659E-04 -0.57174E-08 12343 0.280E-04 0.481E-04
RMM: 10 -0.988221721272E-01 -0.98922E-06 -0.67640E-10 12756 0.169E-04 0.293E-04
first order change of Fermi-energy 4.748311835079955E-002
force on displaced ion 31 direction 1 : -59.795 -24.469 -8.628
Born effective charge ion 31 direction 1 : -0.507 -0.044 -0.269
Linear response progress:
Degree of freedom: 92/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110004786584E+00 -0.11000E+00 0.37657E-02 18002 0.359E-01
RMM: 2 -0.989270144959E-01 0.11078E-01 -0.79204E-03 11358 0.944E-02 0.245E-01
RMM: 3 -0.950645696340E-01 0.38624E-02 -0.26949E-03 11630 0.448E-02 0.123E-01
RMM: 4 -0.929298418453E-01 0.21347E-02 -0.45088E-04 11706 0.200E-02 0.478E-02
RMM: 5 -0.922179575536E-01 0.71188E-03 -0.67108E-05 11695 0.813E-03 0.175E-02
RMM: 6 -0.922147606055E-01 0.31969E-05 -0.10713E-05 11979 0.318E-03 0.666E-03
first order change of Fermi-energy 1.122955256084301E-002
force on displaced ion 31 direction 2 : -24.568 -40.170 19.590
Born effective charge ion 31 direction 2 : -0.217 0.023 -0.240
Linear response progress:
Degree of freedom: 93/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117200182987E+00 -0.11720E+00 0.37845E-02 18253 0.368E-01
RMM: 2 -0.101464784686E+00 0.15735E-01 -0.86246E-03 11387 0.973E-02 0.234E-01
RMM: 3 -0.981737501675E-01 0.32910E-02 -0.18805E-03 11740 0.382E-02 0.123E-01
RMM: 4 -0.955244963926E-01 0.26493E-02 -0.56007E-04 11734 0.212E-02 0.342E-02
RMM: 5 -0.950414011867E-01 0.48310E-03 -0.26518E-05 12004 0.532E-03 0.104E-02
RMM: 6 -0.951056820830E-01 -0.64281E-04 -0.43802E-06 12105 0.207E-03 0.510E-03
RMM: 7 -0.951538362642E-01 -0.48154E-04 -0.12552E-06 11925 0.109E-03 0.192E-03
RMM: 8 -0.951908807524E-01 -0.37044E-04 -0.41098E-07 12051 0.567E-04 0.652E-04
RMM: 9 -0.951932512270E-01 -0.23705E-05 -0.14901E-07 12505 0.243E-04 0.429E-04
first order change of Fermi-energy -5.082635376574274E-003
force on displaced ion 31 direction 3 : -8.627 19.388 -50.325
Born effective charge ion 31 direction 3 : 0.029 -0.104 0.088
Linear response progress:
Degree of freedom: 94/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122285314139E+00 -0.12229E+00 0.99347E-02 18559 0.399E-01
RMM: 2 -0.107903167929E+00 0.14382E-01 -0.93187E-03 11184 0.110E-01 0.291E-01
RMM: 3 -0.102032205594E+00 0.58710E-02 -0.53621E-03 11433 0.608E-02 0.140E-01
RMM: 4 -0.996372024158E-01 0.23950E-02 -0.49525E-04 11727 0.220E-02 0.646E-02
RMM: 5 -0.983368911382E-01 0.13003E-02 -0.13295E-04 11562 0.111E-02 0.231E-02
RMM: 6 -0.981747799483E-01 0.16211E-03 -0.18284E-05 11835 0.402E-03 0.739E-03
RMM: 7 -0.982508913929E-01 -0.76111E-04 -0.20214E-06 11911 0.148E-03 0.326E-03
RMM: 8 -0.983003620630E-01 -0.49471E-04 -0.63929E-07 12152 0.772E-04 0.858E-04
RMM: 9 -0.983090959692E-01 -0.87339E-05 -0.98122E-08 12418 0.239E-04 0.426E-04
first order change of Fermi-energy 7.508743651007954E-003
force on displaced ion 32 direction 1 : -57.788 -13.988 -23.730
Born effective charge ion 32 direction 1 : 0.059 -0.068 0.241
Linear response progress:
Degree of freedom: 95/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111584335296E+00 -0.11158E+00 0.45923E-02 17806 0.362E-01
RMM: 2 -0.988947658131E-01 0.12690E-01 -0.79212E-03 11212 0.948E-02 0.233E-01
RMM: 3 -0.956589083262E-01 0.32359E-02 -0.20229E-03 11670 0.394E-02 0.122E-01
RMM: 4 -0.933845756940E-01 0.22743E-02 -0.49599E-04 11762 0.200E-02 0.388E-02
RMM: 5 -0.928318885672E-01 0.55269E-03 -0.34226E-05 11995 0.600E-03 0.115E-02
RMM: 6 -0.928976333753E-01 -0.65745E-04 -0.48990E-06 12081 0.221E-03 0.543E-03
RMM: 7 -0.929839799226E-01 -0.86347E-04 -0.13638E-06 11918 0.114E-03 0.189E-03
RMM: 8 -0.930192689965E-01 -0.35289E-04 -0.28333E-07 12260 0.511E-04 0.800E-04
RMM: 9 -0.930270722586E-01 -0.78033E-05 -0.98357E-08 12435 0.242E-04 0.365E-04
first order change of Fermi-energy -1.237590961731261E-002
force on displaced ion 32 direction 2 : -13.986 -42.759 19.471
Born effective charge ion 32 direction 2 : 0.013 0.003 -0.125
Linear response progress:
Degree of freedom: 96/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118080201385E+00 -0.11808E+00 0.31153E-02 18377 0.365E-01
RMM: 2 -0.101532637857E+00 0.16548E-01 -0.84325E-03 11274 0.980E-02 0.263E-01
RMM: 3 -0.974759829343E-01 0.40567E-02 -0.32292E-03 11812 0.471E-02 0.133E-01
RMM: 4 -0.953960718215E-01 0.20799E-02 -0.44796E-04 11817 0.196E-02 0.568E-02
RMM: 5 -0.944462051714E-01 0.94987E-03 -0.10112E-04 11742 0.943E-03 0.216E-02
RMM: 6 -0.943690780202E-01 0.77127E-04 -0.15495E-05 11847 0.368E-03 0.706E-03
RMM: 7 -0.944706092811E-01 -0.10153E-03 -0.23043E-06 11951 0.146E-03 0.245E-03
RMM: 8 -0.945099711792E-01 -0.39362E-04 -0.42692E-07 12284 0.621E-04 0.107E-03
RMM: 9 -0.945241136558E-01 -0.14142E-04 -0.13455E-07 12341 0.302E-04 0.491E-04
RMM: 10 -0.945256305890E-01 -0.15169E-05 -0.80649E-08 12635 0.183E-04 0.289E-04
first order change of Fermi-energy -1.090592277264157E-004
force on displaced ion 32 direction 3 : -23.731 19.472 -53.070
Born effective charge ion 32 direction 3 : 0.053 -0.133 0.192
Linear response progress:
Degree of freedom: 97/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121383581091E+00 -0.12138E+00 0.31809E-02 18484 0.374E-01
RMM: 2 -0.103977280233E+00 0.17406E-01 -0.87312E-03 11271 0.100E-01 0.262E-01
RMM: 3 -0.996560043026E-01 0.43213E-02 -0.34494E-03 11680 0.487E-02 0.132E-01
RMM: 4 -0.973985738604E-01 0.22574E-02 -0.45357E-04 11741 0.203E-02 0.542E-02
RMM: 5 -0.964220179511E-01 0.97656E-03 -0.79375E-05 11773 0.866E-03 0.164E-02
RMM: 6 -0.963540447826E-01 0.67973E-04 -0.91203E-06 11999 0.293E-03 0.599E-03
RMM: 7 -0.964355474211E-01 -0.81503E-04 -0.17501E-06 11966 0.137E-03 0.247E-03
RMM: 8 -0.964675759537E-01 -0.32029E-04 -0.35761E-07 12264 0.608E-04 0.887E-04
RMM: 9 -0.964776329658E-01 -0.10057E-04 -0.82698E-08 12400 0.253E-04 0.406E-04
RMM: 10 -0.964789276130E-01 -0.12946E-05 -0.64788E-08 12741 0.170E-04 0.206E-04
first order change of Fermi-energy -3.983977212311807E-002
force on displaced ion 33 direction 1 : -59.537 -18.796 -22.676
Born effective charge ion 33 direction 1 : -0.252 0.031 -0.143
Linear response progress:
Degree of freedom: 98/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111463809328E+00 -0.11146E+00 0.32112E-02 17485 0.362E-01
RMM: 2 -0.981634608624E-01 0.13300E-01 -0.80559E-03 11346 0.944E-02 0.219E-01
RMM: 3 -0.951982709740E-01 0.29652E-02 -0.15314E-03 11759 0.348E-02 0.115E-01
RMM: 4 -0.928136187240E-01 0.23847E-02 -0.54689E-04 11714 0.208E-02 0.341E-02
RMM: 5 -0.924858444513E-01 0.32777E-03 -0.41067E-05 12016 0.635E-03 0.162E-02
RMM: 6 -0.925092651099E-01 -0.23421E-04 -0.83608E-06 11786 0.277E-03 0.546E-03
RMM: 7 -0.926105592631E-01 -0.10129E-03 -0.15384E-06 12003 0.121E-03 0.159E-03
RMM: 8 -0.926397633583E-01 -0.29204E-04 -0.25732E-07 12360 0.488E-04 0.841E-04
RMM: 9 -0.926446229873E-01 -0.48596E-05 -0.10160E-07 12624 0.242E-04 0.388E-04
first order change of Fermi-energy -6.441741048035521E-003
force on displaced ion 33 direction 2 : -18.793 -40.044 10.756
Born effective charge ion 33 direction 2 : 0.136 0.009 0.071
Linear response progress:
Degree of freedom: 99/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116397894111E+00 -0.11640E+00 0.48833E-02 18102 0.378E-01
RMM: 2 -0.101914795931E+00 0.14483E-01 -0.84672E-03 11121 0.102E-01 0.258E-01
RMM: 3 -0.972174202307E-01 0.46974E-02 -0.36553E-03 11417 0.511E-02 0.126E-01
RMM: 4 -0.950328588423E-01 0.21846E-02 -0.45111E-04 11768 0.207E-02 0.545E-02
RMM: 5 -0.941356562586E-01 0.89720E-03 -0.84211E-05 11718 0.906E-03 0.190E-02
RMM: 6 -0.940444285077E-01 0.91228E-04 -0.11840E-05 11901 0.328E-03 0.630E-03
RMM: 7 -0.941259382062E-01 -0.81510E-04 -0.15139E-06 11946 0.125E-03 0.300E-03
RMM: 8 -0.941799201976E-01 -0.53982E-04 -0.52466E-07 12144 0.700E-04 0.749E-04
RMM: 9 -0.941899220731E-01 -0.10002E-04 -0.90730E-08 12481 0.217E-04 0.366E-04
RMM: 10 -0.941907159847E-01 -0.79391E-06 -0.40363E-08 12763 0.147E-04 0.171E-04
first order change of Fermi-energy 5.960808100080595E-003
force on displaced ion 33 direction 3 : -22.678 10.758 -44.668
Born effective charge ion 33 direction 3 : -0.117 -0.045 -0.164
Linear response progress:
Degree of freedom: 100/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122814510475E+00 -0.12281E+00 0.91772E-02 18972 0.411E-01
RMM: 2 -0.106065107084E+00 0.16749E-01 -0.10247E-02 11170 0.116E-01 0.267E-01
RMM: 3 -0.101234993156E+00 0.48301E-02 -0.39587E-03 11524 0.556E-02 0.133E-01
RMM: 4 -0.990248054831E-01 0.22102E-02 -0.44218E-04 11662 0.217E-02 0.591E-02
RMM: 5 -0.978721952821E-01 0.11526E-02 -0.10398E-04 11633 0.104E-02 0.188E-02
RMM: 6 -0.977692501887E-01 0.10295E-03 -0.11968E-05 11947 0.355E-03 0.668E-03
RMM: 7 -0.978426989871E-01 -0.73449E-04 -0.21057E-06 11924 0.149E-03 0.300E-03
RMM: 8 -0.978816317089E-01 -0.38933E-04 -0.58899E-07 12260 0.735E-04 0.954E-04
RMM: 9 -0.978938400903E-01 -0.12208E-04 -0.27227E-07 12356 0.302E-04 0.443E-04
RMM: 10 -0.978940389642E-01 -0.19887E-06 -0.25264E-07 12713 0.193E-04 0.243E-04
first order change of Fermi-energy -2.490074564913680E-002
force on displaced ion 34 direction 1 : -60.836 -23.912 -13.967
Born effective charge ion 34 direction 1 : 0.848 0.255 0.378
Linear response progress:
Degree of freedom: 101/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114093015410E+00 -0.11409E+00 0.75255E-02 18566 0.391E-01
RMM: 2 -0.101873377408E+00 0.12220E-01 -0.86677E-03 11148 0.108E-01 0.259E-01
RMM: 3 -0.973506231309E-01 0.45228E-02 -0.37191E-03 11323 0.528E-02 0.128E-01
RMM: 4 -0.954130454588E-01 0.19376E-02 -0.36953E-04 11640 0.198E-02 0.574E-02
RMM: 5 -0.943697325330E-01 0.10433E-02 -0.98338E-05 11510 0.999E-03 0.169E-02
RMM: 6 -0.943134768467E-01 0.56256E-04 -0.96465E-06 12008 0.321E-03 0.624E-03
RMM: 7 -0.944183605082E-01 -0.10488E-03 -0.17035E-06 11883 0.138E-03 0.280E-03
RMM: 8 -0.944629553963E-01 -0.44595E-04 -0.47472E-07 12176 0.693E-04 0.866E-04
RMM: 9 -0.944728377644E-01 -0.98824E-05 -0.94671E-08 12363 0.239E-04 0.413E-04
first order change of Fermi-energy 5.083362684610293E-003
force on displaced ion 34 direction 2 : -23.910 -41.399 12.204
Born effective charge ion 34 direction 2 : 0.448 0.107 0.229
Linear response progress:
Degree of freedom: 102/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117942353589E+00 -0.11794E+00 0.49304E-02 18688 0.389E-01
RMM: 2 -0.102361338895E+00 0.15581E-01 -0.87468E-03 11192 0.108E-01 0.238E-01
RMM: 3 -0.984344577471E-01 0.39269E-02 -0.27730E-03 11613 0.469E-02 0.121E-01
RMM: 4 -0.963720870173E-01 0.20624E-02 -0.36985E-04 11727 0.192E-02 0.497E-02
RMM: 5 -0.954389446037E-01 0.93314E-03 -0.72432E-05 11641 0.880E-03 0.157E-02
RMM: 6 -0.954235607022E-01 0.15384E-04 -0.84575E-06 12039 0.303E-03 0.636E-03
RMM: 7 -0.955144150957E-01 -0.90854E-04 -0.16289E-06 11890 0.135E-03 0.227E-03
RMM: 8 -0.955541127973E-01 -0.39698E-04 -0.43672E-07 12280 0.613E-04 0.853E-04
RMM: 9 -0.955628032569E-01 -0.86905E-05 -0.99774E-08 12454 0.246E-04 0.456E-04
first order change of Fermi-energy -2.116712775487306E-002
force on displaced ion 34 direction 3 : -13.963 12.202 -44.334
Born effective charge ion 34 direction 3 : 0.611 0.265 0.210
Linear response progress:
Degree of freedom: 103/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124001212875E+00 -0.12400E+00 0.89235E-02 19757 0.442E-01
RMM: 2 -0.100022099551E+00 0.23979E-01 -0.14213E-02 11403 0.135E-01 0.254E-01
RMM: 3 -0.978800679426E-01 0.21420E-02 -0.28405E-03 11595 0.496E-02 0.137E-01
RMM: 4 -0.969736436091E-01 0.90642E-03 -0.24593E-04 11915 0.172E-02 0.696E-02
RMM: 5 -0.961732644506E-01 0.80038E-03 -0.13565E-04 11695 0.120E-02 0.208E-02
RMM: 6 -0.960497215131E-01 0.12354E-03 -0.14385E-05 12112 0.368E-03 0.789E-03
RMM: 7 -0.961118571988E-01 -0.62136E-04 -0.21872E-06 12072 0.156E-03 0.430E-03
RMM: 8 -0.961589488028E-01 -0.47092E-04 -0.10895E-06 12050 0.112E-03 0.140E-03
RMM: 9 -0.961601217176E-01 -0.11729E-05 -0.29920E-07 12450 0.485E-04 0.712E-04
first order change of Fermi-energy -6.498155136528405E-002
force on displaced ion 35 direction 1 : -57.295 -0.345 -11.867
Born effective charge ion 35 direction 1 : 2.549 0.561 0.774
Linear response progress:
Degree of freedom: 104/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.947866404098E-01 -0.94787E-01 0.11376E-01 18771 0.393E-01
RMM: 2 -0.857858107473E-01 0.90008E-02 -0.84901E-03 11561 0.103E-01 0.208E-01
RMM: 3 -0.852544892843E-01 0.53132E-03 -0.64847E-04 11723 0.259E-02 0.121E-01
RMM: 4 -0.846113918240E-01 0.64310E-03 -0.41090E-04 11791 0.205E-02 0.509E-02
RMM: 5 -0.843574610480E-01 0.25393E-03 -0.74529E-05 11883 0.803E-03 0.148E-02
RMM: 6 -0.845072988288E-01 -0.14984E-03 -0.38618E-06 11924 0.299E-03 0.593E-03
RMM: 7 -0.846070684307E-01 -0.99770E-04 0.24293E-06 12107 0.131E-03 0.283E-03
RMM: 8 -0.846412952113E-01 -0.34227E-04 0.38765E-06 12091 0.765E-04 0.132E-03
RMM: 9 -0.846473168733E-01 -0.60217E-05 0.43650E-06 12328 0.381E-04 0.642E-04
first order change of Fermi-energy -5.531260744140454E-003
force on displaced ion 35 direction 2 : -0.346 -31.003 13.865
Born effective charge ion 35 direction 2 : 0.165 0.642 -0.600
Linear response progress:
Degree of freedom: 105/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104429633224E+00 -0.10443E+00 0.21484E-01 19411 0.442E-01
RMM: 2 -0.934535021830E-01 0.10976E-01 -0.11081E-02 11461 0.115E-01 0.250E-01
RMM: 3 -0.919589550467E-01 0.14945E-02 -0.15080E-03 11665 0.374E-02 0.137E-01
RMM: 4 -0.907897611994E-01 0.11692E-02 -0.38312E-04 11832 0.194E-02 0.623E-02
RMM: 5 -0.901050087880E-01 0.68475E-03 -0.12438E-04 11804 0.110E-02 0.174E-02
RMM: 6 -0.901144416572E-01 -0.94329E-05 -0.11442E-05 11982 0.347E-03 0.795E-03
first order change of Fermi-energy -1.426102055461786E-002
force on displaced ion 35 direction 3 : -11.896 13.928 -39.898
Born effective charge ion 35 direction 3 : 0.713 -0.294 1.494
Linear response progress:
Degree of freedom: 106/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124190371029E+00 -0.12419E+00 0.11523E-01 19678 0.440E-01
RMM: 2 -0.101108747495E+00 0.23082E-01 -0.15145E-02 11431 0.138E-01 0.264E-01
RMM: 3 -0.986321281338E-01 0.24766E-02 -0.29897E-03 11501 0.501E-02 0.143E-01
RMM: 4 -0.974961526911E-01 0.11360E-02 -0.34022E-04 11878 0.196E-02 0.723E-02
RMM: 5 -0.966908207418E-01 0.80533E-03 -0.15849E-04 11663 0.120E-02 0.286E-02
RMM: 6 -0.964825312446E-01 0.20829E-03 -0.24895E-05 11949 0.480E-03 0.800E-03
RMM: 7 -0.965439894929E-01 -0.61458E-04 -0.23534E-06 12092 0.161E-03 0.405E-03
RMM: 8 -0.965818799242E-01 -0.37890E-04 -0.10211E-06 12059 0.101E-03 0.152E-03
RMM: 9 -0.965871375323E-01 -0.52576E-05 -0.33926E-07 12338 0.455E-04 0.771E-04
first order change of Fermi-energy -3.758030060232453E-002
force on displaced ion 36 direction 1 : -62.999 -9.842 -0.484
Born effective charge ion 36 direction 1 : 1.742 0.388 0.103
Linear response progress:
Degree of freedom: 107/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.898599648915E-01 -0.89860E-01 0.14727E-01 18831 0.370E-01
RMM: 2 -0.866548794932E-01 0.32051E-02 -0.80210E-03 11608 0.959E-02 0.209E-01
RMM: 3 -0.858434151309E-01 0.81146E-03 -0.93979E-04 11507 0.293E-02 0.118E-01
RMM: 4 -0.851738443363E-01 0.66957E-03 -0.26480E-04 11695 0.170E-02 0.459E-02
RMM: 5 -0.849142231278E-01 0.25962E-03 -0.57974E-05 11791 0.740E-03 0.162E-02
RMM: 6 -0.849901314086E-01 -0.75908E-04 -0.80238E-06 12033 0.288E-03 0.622E-03
RMM: 7 -0.851009937587E-01 -0.11086E-03 -0.17372E-06 12033 0.128E-03 0.338E-03
RMM: 8 -0.851568637969E-01 -0.55870E-04 -0.79486E-07 12082 0.867E-04 0.119E-03
RMM: 9 -0.851590294343E-01 -0.21656E-05 -0.21711E-07 12321 0.398E-04 0.720E-04
first order change of Fermi-energy -3.641329758381495E-002
force on displaced ion 36 direction 2 : -9.839 -30.308 12.431
Born effective charge ion 36 direction 2 : 0.545 0.781 -0.342
Linear response progress:
Degree of freedom: 108/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.100015233961E+00 -0.10002E+00 0.23789E-01 19537 0.426E-01
RMM: 2 -0.916073757820E-01 0.84079E-02 -0.10847E-02 11574 0.115E-01 0.229E-01
RMM: 3 -0.904075539155E-01 0.11998E-02 -0.10551E-03 11405 0.309E-02 0.130E-01
RMM: 4 -0.892734619717E-01 0.11341E-02 -0.50440E-04 11692 0.222E-02 0.513E-02
RMM: 5 -0.888336095302E-01 0.43985E-03 -0.93568E-05 11813 0.859E-03 0.180E-02
RMM: 6 -0.888944954115E-01 -0.60886E-04 -0.15099E-05 12025 0.344E-03 0.741E-03
RMM: 7 -0.889509646045E-01 -0.56469E-04 -0.96750E-06 12035 0.145E-03 0.409E-03
RMM: 8 -0.889889951385E-01 -0.38031E-04 -0.90773E-06 11995 0.106E-03 0.137E-03
RMM: 9 -0.889887762049E-01 0.21893E-06 -0.90514E-06 12413 0.470E-04 0.813E-04
first order change of Fermi-energy 1.004833574228536E-002
force on displaced ion 36 direction 3 : -0.486 12.429 -36.589
Born effective charge ion 36 direction 3 : -0.056 -0.471 0.874
Linear response progress:
Degree of freedom: 109/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123921019579E+00 -0.12392E+00 0.69217E-02 18717 0.412E-01
RMM: 2 -0.104751152989E+00 0.19170E-01 -0.99807E-03 11074 0.117E-01 0.249E-01
RMM: 3 -0.100433186560E+00 0.43180E-02 -0.35236E-03 11437 0.527E-02 0.126E-01
RMM: 4 -0.984999322779E-01 0.19333E-02 -0.35852E-04 11722 0.205E-02 0.588E-02
RMM: 5 -0.973482132645E-01 0.11517E-02 -0.11220E-04 11588 0.108E-02 0.202E-02
RMM: 6 -0.972057118094E-01 0.14250E-03 -0.14494E-05 11983 0.374E-03 0.687E-03
RMM: 7 -0.972665784160E-01 -0.60867E-04 -0.18273E-06 11989 0.147E-03 0.318E-03
RMM: 8 -0.973100698052E-01 -0.43491E-04 -0.61256E-07 12180 0.791E-04 0.986E-04
RMM: 9 -0.973225835401E-01 -0.12514E-04 -0.11515E-07 12424 0.312E-04 0.462E-04
RMM: 10 -0.973233049818E-01 -0.72144E-06 -0.15970E-07 12600 0.204E-04 0.250E-04
first order change of Fermi-energy 2.499470237785628E-002
force on displaced ion 37 direction 1 : -52.122 -12.119 -10.336
Born effective charge ion 37 direction 1 : 0.261 0.004 0.316
Linear response progress:
Degree of freedom: 110/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.944122546394E-01 -0.94412E-01 0.49622E-03 15660 0.330E-01
RMM: 2 -0.899513507790E-01 0.44609E-02 -0.59110E-03 11313 0.789E-02 0.187E-01
RMM: 3 -0.876600396851E-01 0.22913E-02 -0.96127E-04 11064 0.299E-02 0.981E-02
RMM: 4 -0.860952959209E-01 0.15647E-02 -0.27199E-04 10910 0.170E-02 0.319E-02
RMM: 5 -0.858292938288E-01 0.26600E-03 -0.37394E-05 11649 0.626E-03 0.118E-02
RMM: 6 -0.859592466529E-01 -0.12995E-03 -0.45026E-06 11929 0.214E-03 0.545E-03
RMM: 7 -0.861287624482E-01 -0.16952E-03 -0.15313E-06 11715 0.130E-03 0.182E-03
RMM: 8 -0.861628416531E-01 -0.34079E-04 -0.18460E-07 12246 0.452E-04 0.582E-04
RMM: 9 -0.861644546598E-01 -0.16130E-05 -0.13324E-08 12575 0.203E-04 0.251E-04
first order change of Fermi-energy 2.958799781950239E-002
force on displaced ion 37 direction 2 : -12.118 -20.346 1.044
Born effective charge ion 37 direction 2 : -0.226 -0.116 -0.022
Linear response progress:
Degree of freedom: 111/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130147327756E+00 -0.13015E+00 0.99988E-02 19094 0.436E-01
RMM: 2 -0.109499370253E+00 0.20648E-01 -0.10664E-02 11001 0.126E-01 0.275E-01
RMM: 3 -0.104223621748E+00 0.52757E-02 -0.46196E-03 11459 0.604E-02 0.135E-01
RMM: 4 -0.102021016236E+00 0.22026E-02 -0.41395E-04 11681 0.215E-02 0.635E-02
RMM: 5 -0.100679236175E+00 0.13418E-02 -0.12989E-04 11628 0.117E-02 0.237E-02
RMM: 6 -0.100498257605E+00 0.18098E-03 -0.29695E-05 11994 0.429E-03 0.688E-03
RMM: 7 -0.100550012524E+00 -0.51755E-04 -0.22402E-06 11933 0.155E-03 0.264E-03
RMM: 8 -0.100580815223E+00 -0.30803E-04 -0.28550E-07 12202 0.676E-04 0.914E-04
RMM: 9 -0.100589437091E+00 -0.86219E-05 0.12348E-07 12415 0.255E-04 0.438E-04
first order change of Fermi-energy -6.163731512756065E-002
force on displaced ion 37 direction 3 : -10.332 1.043 -61.241
Born effective charge ion 37 direction 3 : 0.114 0.021 -0.039
Linear response progress:
Degree of freedom: 112/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119539942133E+00 -0.11954E+00 0.46825E-02 18589 0.392E-01
RMM: 2 -0.102033166867E+00 0.17507E-01 -0.95671E-03 11175 0.113E-01 0.243E-01
RMM: 3 -0.977060742275E-01 0.43271E-02 -0.31849E-03 11501 0.507E-02 0.122E-01
RMM: 4 -0.956395969657E-01 0.20665E-02 -0.49028E-04 11662 0.220E-02 0.577E-02
RMM: 5 -0.947433935239E-01 0.89620E-03 -0.11692E-04 11831 0.104E-02 0.256E-02
RMM: 6 -0.945146646203E-01 0.22873E-03 -0.20911E-05 11845 0.442E-03 0.672E-03
RMM: 7 -0.945795084558E-01 -0.64844E-04 -0.14214E-06 12131 0.129E-03 0.305E-03
RMM: 8 -0.946340661976E-01 -0.54558E-04 -0.44135E-07 12057 0.707E-04 0.917E-04
RMM: 9 -0.946502239234E-01 -0.16158E-04 -0.62617E-08 12404 0.255E-04 0.401E-04
RMM: 10 -0.946509719530E-01 -0.74803E-06 -0.34838E-08 12692 0.147E-04 0.243E-04
first order change of Fermi-energy -2.145617571623903E-002
force on displaced ion 38 direction 1 : -40.667 -13.521 -3.539
Born effective charge ion 38 direction 1 : -0.060 0.050 -0.187
Linear response progress:
Degree of freedom: 113/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.942189036380E-01 -0.94219E-01 0.20956E-02 16057 0.319E-01
RMM: 2 -0.898939873483E-01 0.43249E-02 -0.61019E-03 11183 0.770E-02 0.194E-01
RMM: 3 -0.873487200234E-01 0.25453E-02 -0.11175E-03 11461 0.313E-02 0.101E-01
RMM: 4 -0.856017493754E-01 0.17470E-02 -0.35173E-04 11521 0.180E-02 0.340E-02
RMM: 5 -0.853799726905E-01 0.22178E-03 -0.41829E-05 11883 0.624E-03 0.152E-02
RMM: 6 -0.854827131347E-01 -0.10274E-03 -0.65817E-06 11814 0.255E-03 0.555E-03
RMM: 7 -0.856274919910E-01 -0.14478E-03 -0.11367E-06 11884 0.112E-03 0.210E-03
RMM: 8 -0.856823941655E-01 -0.54902E-04 -0.25906E-07 12194 0.507E-04 0.572E-04
RMM: 9 -0.856909351975E-01 -0.85410E-05 -0.70382E-08 12538 0.193E-04 0.288E-04
first order change of Fermi-energy -2.732254637065612E-002
force on displaced ion 38 direction 2 : -13.516 -21.004 3.776
Born effective charge ion 38 direction 2 : 0.261 0.080 -0.031
Linear response progress:
Degree of freedom: 114/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126775115803E+00 -0.12678E+00 0.43556E-02 18355 0.387E-01
RMM: 2 -0.105391289227E+00 0.21384E-01 -0.95086E-03 11445 0.107E-01 0.240E-01
RMM: 3 -0.102120044704E+00 0.32712E-02 -0.18800E-03 11647 0.396E-02 0.126E-01
RMM: 4 -0.993380315966E-01 0.27820E-02 -0.60660E-04 11578 0.219E-02 0.353E-02
RMM: 5 -0.987537406333E-01 0.58429E-03 -0.30938E-05 11929 0.593E-03 0.114E-02
RMM: 6 -0.987503243463E-01 0.34163E-05 -0.56140E-06 12072 0.237E-03 0.537E-03
first order change of Fermi-energy 2.746543153153702E-003
force on displaced ion 38 direction 3 : -3.530 3.800 -70.835
Born effective charge ion 38 direction 3 : 0.168 0.148 0.123
Linear response progress:
Degree of freedom: 115/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126274017659E+00 -0.12627E+00 0.23246E-02 19218 0.410E-01
RMM: 2 -0.106817819470E+00 0.19456E-01 -0.11734E-02 11419 0.126E-01 0.277E-01
RMM: 3 -0.101144781898E+00 0.56730E-02 -0.48314E-03 11591 0.619E-02 0.131E-01
RMM: 4 -0.991184201528E-01 0.20264E-02 -0.48624E-04 11828 0.227E-02 0.647E-02
RMM: 5 -0.979531373025E-01 0.11653E-02 -0.14851E-04 11855 0.119E-02 0.268E-02
RMM: 6 -0.976872819523E-01 0.26586E-03 -0.24059E-05 11959 0.472E-03 0.808E-03
RMM: 7 -0.977311472899E-01 -0.43865E-04 -0.25002E-06 12118 0.162E-03 0.350E-03
RMM: 8 -0.977791236004E-01 -0.47976E-04 -0.62626E-07 12198 0.743E-04 0.130E-03
RMM: 9 -0.978077753724E-01 -0.28652E-04 -0.23573E-07 12256 0.396E-04 0.449E-04
RMM: 10 -0.978090991227E-01 -0.13238E-05 -0.20515E-07 12755 0.198E-04 0.267E-04
first order change of Fermi-energy 9.059630704715271E-002
force on displaced ion 39 direction 1 : -52.895 -31.707 -5.630
Born effective charge ion 39 direction 1 : -0.928 -0.502 0.096
Linear response progress:
Degree of freedom: 116/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113993881570E+00 -0.11399E+00 0.15539E-02 18590 0.382E-01
RMM: 2 -0.100476949102E+00 0.13517E-01 -0.96110E-03 11375 0.112E-01 0.251E-01
RMM: 3 -0.960110498199E-01 0.44659E-02 -0.31359E-03 11474 0.513E-02 0.126E-01
RMM: 4 -0.939413176152E-01 0.20697E-02 -0.50843E-04 11815 0.229E-02 0.561E-02
RMM: 5 -0.930952501829E-01 0.84607E-03 -0.10276E-04 11745 0.101E-02 0.204E-02
RMM: 6 -0.929933965427E-01 0.10185E-03 -0.10804E-05 11959 0.338E-03 0.713E-03
RMM: 7 -0.930648001842E-01 -0.71404E-04 -0.17618E-06 12129 0.133E-03 0.343E-03
RMM: 8 -0.931207742441E-01 -0.55974E-04 -0.51963E-07 12077 0.681E-04 0.110E-03
RMM: 9 -0.931512847730E-01 -0.30511E-04 -0.18189E-07 12386 0.343E-04 0.335E-04
RMM: 10 -0.931514642467E-01 -0.17947E-06 -0.14735E-07 12986 0.175E-04 0.179E-04
first order change of Fermi-energy 4.333258006017360E-002
force on displaced ion 39 direction 2 : -31.708 -38.857 0.187
Born effective charge ion 39 direction 2 : -0.549 -0.292 0.063
Linear response progress:
Degree of freedom: 117/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133454746279E+00 -0.13345E+00 0.33130E-02 19589 0.429E-01
RMM: 2 -0.108686326763E+00 0.24768E-01 -0.12911E-02 11243 0.134E-01 0.253E-01
RMM: 3 -0.103954361612E+00 0.47320E-02 -0.33044E-03 11635 0.530E-02 0.130E-01
RMM: 4 -0.101185002636E+00 0.27694E-02 -0.60406E-04 11627 0.243E-02 0.513E-02
RMM: 5 -0.100117356032E+00 0.10676E-02 -0.88009E-05 11788 0.956E-03 0.170E-02
RMM: 6 -0.100049478180E+00 0.67878E-04 -0.13164E-05 12084 0.329E-03 0.691E-03
RMM: 7 -0.100091790113E+00 -0.42312E-04 -0.29373E-06 11913 0.136E-03 0.267E-03
RMM: 8 -0.100122832507E+00 -0.31042E-04 -0.19216E-06 12235 0.647E-04 0.101E-03
RMM: 9 -0.100134562451E+00 -0.11730E-04 -0.82818E-07 12257 0.283E-04 0.405E-04
RMM: 10 -0.100135158422E+00 -0.59597E-06 -0.95145E-07 12724 0.180E-04 0.140E-04
first order change of Fermi-energy 2.681276926131959E-002
force on displaced ion 39 direction 3 : -5.629 0.188 -55.042
Born effective charge ion 39 direction 3 : 0.006 -0.067 -0.086
Linear response progress:
Degree of freedom: 118/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123584510830E+00 -0.12358E+00 0.40170E-02 18022 0.398E-01
RMM: 2 -0.104278856881E+00 0.19306E-01 -0.91249E-03 11284 0.106E-01 0.251E-01
RMM: 3 -0.100448056017E+00 0.38308E-02 -0.29242E-03 11766 0.476E-02 0.128E-01
RMM: 4 -0.983168862633E-01 0.21312E-02 -0.42353E-04 11808 0.205E-02 0.545E-02
RMM: 5 -0.972868742285E-01 0.10300E-02 -0.95258E-05 11888 0.964E-03 0.191E-02
RMM: 6 -0.971677700856E-01 0.11910E-03 -0.14219E-05 12053 0.356E-03 0.643E-03
RMM: 7 -0.972273381205E-01 -0.59568E-04 -0.22418E-06 12117 0.149E-03 0.289E-03
RMM: 8 -0.972641481597E-01 -0.36810E-04 -0.57136E-07 12226 0.776E-04 0.103E-03
RMM: 9 -0.972738408065E-01 -0.96926E-05 -0.17051E-07 12414 0.338E-04 0.491E-04
first order change of Fermi-energy 4.276916443735068E-003
force on displaced ion 40 direction 1 : -59.384 -15.818 -6.111
Born effective charge ion 40 direction 1 : 0.128 0.031 -0.286
Linear response progress:
Degree of freedom: 119/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.937790311755E-01 -0.93779E-01 -0.22453E-03 14769 0.320E-01
RMM: 2 -0.893387087902E-01 0.44403E-02 -0.52595E-03 11191 0.720E-02 0.196E-01
RMM: 3 -0.868175248730E-01 0.25212E-02 -0.10498E-03 11552 0.308E-02 0.101E-01
RMM: 4 -0.851113678628E-01 0.17062E-02 -0.30435E-04 11257 0.175E-02 0.304E-02
RMM: 5 -0.849551413193E-01 0.15623E-03 -0.28498E-05 11963 0.566E-03 0.119E-02
RMM: 6 -0.850929680169E-01 -0.13783E-03 -0.45879E-06 12064 0.204E-03 0.550E-03
RMM: 7 -0.852726338759E-01 -0.17967E-03 -0.14656E-06 11688 0.128E-03 0.137E-03
RMM: 8 -0.852959992216E-01 -0.23365E-04 -0.14940E-07 12358 0.363E-04 0.548E-04
RMM: 9 -0.852992140330E-01 -0.32148E-05 -0.72543E-08 12609 0.190E-04 0.205E-04
first order change of Fermi-energy 2.932177111244494E-002
force on displaced ion 40 direction 2 : -15.822 -19.061 -4.310
Born effective charge ion 40 direction 2 : -0.158 -0.121 -0.016
Linear response progress:
Degree of freedom: 120/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133512386966E+00 -0.13351E+00 0.58738E-02 18939 0.433E-01
RMM: 2 -0.109959445459E+00 0.23553E-01 -0.10263E-02 11057 0.121E-01 0.289E-01
RMM: 3 -0.104033225704E+00 0.59262E-02 -0.54532E-03 11351 0.646E-02 0.138E-01
RMM: 4 -0.101658925501E+00 0.23743E-02 -0.48807E-04 11725 0.231E-02 0.641E-02
RMM: 5 -0.100267818463E+00 0.13911E-02 -0.11966E-04 11784 0.114E-02 0.191E-02
RMM: 6 -0.100097043194E+00 0.17078E-03 -0.13561E-05 12086 0.371E-03 0.636E-03
RMM: 7 -0.100155472135E+00 -0.58429E-04 -0.17527E-06 12031 0.142E-03 0.262E-03
RMM: 8 -0.100182196435E+00 -0.26724E-04 -0.39817E-07 12247 0.662E-04 0.935E-04
RMM: 9 -0.100189122216E+00 -0.69258E-05 -0.29089E-08 12393 0.251E-04 0.405E-04
first order change of Fermi-energy 4.694776158462588E-002
force on displaced ion 40 direction 3 : -6.112 -4.311 -61.362
Born effective charge ion 40 direction 3 : -0.359 -0.105 -0.143
Linear response progress:
Degree of freedom: 121/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123930275951E+00 -0.12393E+00 0.93875E-02 18710 0.425E-01
RMM: 2 -0.106924572481E+00 0.17006E-01 -0.98560E-03 10982 0.120E-01 0.282E-01
RMM: 3 -0.101335864954E+00 0.55887E-02 -0.47870E-03 11452 0.619E-02 0.136E-01
RMM: 4 -0.990893444952E-01 0.22465E-02 -0.47869E-04 11710 0.230E-02 0.635E-02
RMM: 5 -0.978388514518E-01 0.12505E-02 -0.11209E-04 11758 0.113E-02 0.199E-02
RMM: 6 -0.976730947963E-01 0.16576E-03 -0.12947E-05 12017 0.387E-03 0.648E-03
RMM: 7 -0.977453144576E-01 -0.72220E-04 -0.16236E-06 12103 0.139E-03 0.292E-03
RMM: 8 -0.977844885343E-01 -0.39174E-04 -0.47663E-07 12084 0.720E-04 0.104E-03
RMM: 9 -0.977973889016E-01 -0.12900E-04 -0.34661E-08 12404 0.284E-04 0.391E-04
RMM: 10 -0.977982014278E-01 -0.81253E-06 -0.59578E-08 12829 0.170E-04 0.207E-04
first order change of Fermi-energy -3.836965490314759E-002
force on displaced ion 41 direction 1 : -56.298 -19.076 -7.051
Born effective charge ion 41 direction 1 : 0.077 0.012 0.181
Linear response progress:
Degree of freedom: 122/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.948341546696E-01 -0.94834E-01 0.23048E-02 16081 0.333E-01
RMM: 2 -0.905897793866E-01 0.42444E-02 -0.56260E-03 11107 0.800E-02 0.210E-01
RMM: 3 -0.878312523463E-01 0.27585E-02 -0.14456E-03 11342 0.358E-02 0.108E-01
RMM: 4 -0.861338429767E-01 0.16974E-02 -0.32242E-04 11418 0.181E-02 0.369E-02
RMM: 5 -0.858058212866E-01 0.32802E-03 -0.37191E-05 11779 0.655E-03 0.123E-02
RMM: 6 -0.859278842454E-01 -0.12206E-03 -0.45255E-06 11977 0.230E-03 0.534E-03
RMM: 7 -0.860928704888E-01 -0.16499E-03 -0.58733E-07 11714 0.119E-03 0.180E-03
RMM: 8 -0.861299750697E-01 -0.37105E-04 0.68767E-08 12286 0.475E-04 0.619E-04
RMM: 9 -0.861377463981E-01 -0.77713E-05 0.35053E-07 12466 0.193E-04 0.257E-04
first order change of Fermi-energy -2.116488679410056E-002
force on displaced ion 41 direction 2 : -19.074 -21.687 -2.957
Born effective charge ion 41 direction 2 : 0.090 0.058 0.076
Linear response progress:
Degree of freedom: 123/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129682826830E+00 -0.12968E+00 0.29285E-02 18640 0.400E-01
RMM: 2 -0.106381244361E+00 0.23302E-01 -0.10160E-02 11433 0.112E-01 0.257E-01
RMM: 3 -0.102592534699E+00 0.37887E-02 -0.28248E-03 11783 0.473E-02 0.132E-01
RMM: 4 -0.100214608662E+00 0.23779E-02 -0.47510E-04 11693 0.208E-02 0.508E-02
RMM: 5 -0.991531105652E-01 0.10615E-02 -0.67578E-05 11820 0.854E-03 0.140E-02
RMM: 6 -0.991094730356E-01 0.43638E-04 -0.78901E-06 12057 0.300E-03 0.605E-03
RMM: 7 -0.991537330898E-01 -0.44260E-04 -0.23460E-06 11985 0.152E-03 0.231E-03
RMM: 8 -0.991727822005E-01 -0.19049E-04 -0.38370E-07 12271 0.631E-04 0.113E-03
RMM: 9 -0.991829859541E-01 -0.10204E-04 -0.19299E-07 12166 0.384E-04 0.479E-04
RMM: 10 -0.991822492788E-01 0.73668E-06 -0.14167E-07 12772 0.201E-04 0.301E-04
first order change of Fermi-energy 1.867518381757360E-002
force on displaced ion 41 direction 3 : -7.051 -2.958 -66.378
Born effective charge ion 41 direction 3 : -0.090 -0.070 0.270
Linear response progress:
Degree of freedom: 124/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134182741327E+00 -0.13418E+00 0.38062E-02 19643 0.437E-01
RMM: 2 -0.109995716617E+00 0.24187E-01 -0.13209E-02 11309 0.138E-01 0.297E-01
RMM: 3 -0.103784910880E+00 0.62108E-02 -0.55395E-03 11490 0.671E-02 0.143E-01
RMM: 4 -0.101458232108E+00 0.23267E-02 -0.57632E-04 11811 0.252E-02 0.701E-02
RMM: 5 -0.100159306342E+00 0.12989E-02 -0.15863E-04 11829 0.124E-02 0.265E-02
RMM: 6 -0.997985929044E-01 0.36071E-03 -0.29997E-05 12051 0.474E-03 0.796E-03
RMM: 7 -0.998462903503E-01 -0.47697E-04 -0.44937E-06 12181 0.164E-03 0.401E-03
RMM: 8 -0.998981710363E-01 -0.51881E-04 -0.36073E-06 12156 0.874E-04 0.121E-03
RMM: 9 -0.999200057793E-01 -0.21835E-04 -0.40851E-06 12425 0.357E-04 0.443E-04
RMM: 10 -0.999222828059E-01 -0.22770E-05 -0.81893E-06 12706 0.188E-04 0.238E-04
first order change of Fermi-energy 4.435548527187416E-002
force on displaced ion 42 direction 1 : -62.684 -30.405 -3.102
Born effective charge ion 42 direction 1 : -0.883 -0.414 -0.512
Linear response progress:
Degree of freedom: 125/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106715039680E+00 -0.10672E+00 0.18528E-02 17936 0.366E-01
RMM: 2 -0.980376615025E-01 0.86774E-02 -0.81841E-03 11523 0.997E-02 0.230E-01
RMM: 3 -0.943150007571E-01 0.37227E-02 -0.21808E-03 11737 0.440E-02 0.117E-01
RMM: 4 -0.922835995064E-01 0.20314E-02 -0.48873E-04 11744 0.219E-02 0.516E-02
RMM: 5 -0.915980121043E-01 0.68559E-03 -0.10692E-04 11845 0.940E-03 0.190E-02
RMM: 6 -0.915667095329E-01 0.31303E-04 -0.19707E-05 11958 0.322E-03 0.739E-03
RMM: 7 -0.916524191961E-01 -0.85710E-04 -0.11946E-05 12104 0.132E-03 0.324E-03
RMM: 8 -0.917269901259E-01 -0.74571E-04 -0.86134E-06 12043 0.701E-04 0.752E-04
RMM: 9 -0.917423753578E-01 -0.15385E-04 -0.85744E-06 12575 0.243E-04 0.321E-04
RMM: 10 -0.917434237630E-01 -0.10484E-05 -0.70421E-06 12829 0.141E-04 0.187E-04
first order change of Fermi-energy 2.250207862481979E-002
force on displaced ion 42 direction 2 : -30.406 -31.649 -1.501
Born effective charge ion 42 direction 2 : -0.307 -0.166 -0.156
Linear response progress:
Degree of freedom: 126/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134521711639E+00 -0.13452E+00 0.34144E-02 19410 0.431E-01
RMM: 2 -0.109192663749E+00 0.25329E-01 -0.13217E-02 11252 0.137E-01 0.256E-01
RMM: 3 -0.104386595625E+00 0.48061E-02 -0.31312E-03 11607 0.526E-02 0.130E-01
RMM: 4 -0.101418639354E+00 0.29680E-02 -0.73743E-04 11774 0.263E-02 0.479E-02
RMM: 5 -0.100608949125E+00 0.80969E-03 -0.72280E-05 11806 0.882E-03 0.195E-02
RMM: 6 -0.100506627597E+00 0.10232E-03 -0.14194E-05 12044 0.362E-03 0.636E-03
RMM: 7 -0.100542595544E+00 -0.35968E-04 -0.16689E-06 12053 0.130E-03 0.211E-03
RMM: 8 -0.100579062020E+00 -0.36466E-04 -0.56274E-07 12312 0.595E-04 0.812E-04
RMM: 9 -0.100586373946E+00 -0.73119E-05 -0.28198E-07 12567 0.242E-04 0.399E-04
first order change of Fermi-energy 3.845157851246617E-002
force on displaced ion 42 direction 3 : -3.099 -1.500 -57.319
Born effective charge ion 42 direction 3 : -0.588 -0.246 -0.321
Linear response progress:
Degree of freedom: 127/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110337369335E+00 -0.11034E+00 0.63094E-02 19369 0.417E-01
RMM: 2 -0.937315635241E-01 0.16606E-01 -0.11697E-02 11704 0.125E-01 0.247E-01
RMM: 3 -0.917352201027E-01 0.19963E-02 -0.22901E-03 11907 0.460E-02 0.132E-01
RMM: 4 -0.907731472721E-01 0.96207E-03 -0.26973E-04 11985 0.180E-02 0.615E-02
RMM: 5 -0.902400816501E-01 0.53307E-03 -0.12303E-04 11905 0.103E-02 0.255E-02
RMM: 6 -0.901555656836E-01 0.84516E-04 -0.38160E-05 12118 0.435E-03 0.669E-03
RMM: 7 -0.902650101586E-01 -0.10944E-03 -0.22743E-05 12267 0.142E-03 0.269E-03
RMM: 8 -0.903140980294E-01 -0.49088E-04 -0.27768E-05 12232 0.777E-04 0.103E-03
RMM: 9 -0.903176860779E-01 -0.35880E-05 -0.31230E-05 12603 0.326E-04 0.598E-04
first order change of Fermi-energy -0.138349828879702
force on displaced ion 43 direction 1 : -47.184 -21.785 -10.809
Born effective charge ion 43 direction 1 : 1.954 0.779 0.393
Linear response progress:
Degree of freedom: 128/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.102210533387E+00 -0.10221E+00 0.45723E-02 18906 0.396E-01
RMM: 2 -0.888682550611E-01 0.13342E-01 -0.95803E-03 11705 0.112E-01 0.212E-01
RMM: 3 -0.878832639914E-01 0.98499E-03 -0.13704E-03 11856 0.369E-02 0.122E-01
RMM: 4 -0.873610135716E-01 0.52225E-03 -0.39636E-04 11903 0.193E-02 0.686E-02
RMM: 5 -0.868776965763E-01 0.48332E-03 -0.18728E-04 11797 0.106E-02 0.184E-02
RMM: 6 -0.868928623072E-01 -0.15166E-04 -0.10904E-04 12083 0.314E-03 0.558E-03
RMM: 7 -0.870094096763E-01 -0.11655E-03 -0.16993E-04 12270 0.123E-03 0.258E-03
RMM: 8 -0.870636042017E-01 -0.54195E-04 -0.19715E-04 12188 0.724E-04 0.105E-03
RMM: 9 -0.870785975225E-01 -0.14993E-04 -0.25331E-04 12483 0.352E-04 0.572E-04
RMM: 10 -0.870761321218E-01 0.24654E-05 -0.27320E-04 12643 0.239E-04 0.370E-04
RMM: 11 -0.870746180006E-01 0.15141E-05 -0.30991E-04 12856 0.208E-04 0.146E-04
RMM: 12 -0.870751805138E-01 -0.56251E-06 -0.32478E-04 13557 0.141E-04 0.854E-05
RMM: 13 -0.870756769840E-01 -0.49647E-06 -0.33235E-04 13867 0.126E-04 0.466E-05
RMM: 14 -0.870758940112E-01 -0.21703E-06 -0.33460E-04 14197 0.120E-04 0.189E-05
RMM: 15 -0.870760803749E-01 -0.18636E-06 -0.33488E-04 14473 0.118E-04 0.909E-06
first order change of Fermi-energy -0.198354857587668
force on displaced ion 43 direction 2 : -21.792 -34.551 -4.368
Born effective charge ion 43 direction 2 : 0.981 0.849 0.141
Linear response progress:
Degree of freedom: 129/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111722935074E+00 -0.11172E+00 0.32105E-01 19518 0.486E-01
RMM: 2 -0.100760224497E+00 0.10963E-01 -0.13880E-02 11509 0.139E-01 0.263E-01
RMM: 3 -0.983974239168E-01 0.23628E-02 -0.22797E-03 11605 0.452E-02 0.146E-01
RMM: 4 -0.969972038511E-01 0.14002E-02 -0.58052E-04 11825 0.243E-02 0.681E-02
RMM: 5 -0.960734435789E-01 0.92376E-03 -0.17251E-04 11991 0.109E-02 0.269E-02
RMM: 6 -0.958913100808E-01 0.18213E-03 -0.84002E-05 11890 0.511E-03 0.866E-03
RMM: 7 -0.959368498868E-01 -0.45540E-04 -0.62755E-05 12198 0.168E-03 0.523E-03
RMM: 8 -0.959814692259E-01 -0.44619E-04 -0.93238E-05 11831 0.137E-03 0.158E-03
RMM: 9 -0.959834611457E-01 -0.19919E-05 -0.97947E-05 12267 0.575E-04 0.787E-04
first order change of Fermi-energy 0.224058030716090
force on displaced ion 43 direction 3 : -10.789 -4.348 -48.219
Born effective charge ion 43 direction 3 : -0.242 -0.417 1.313
Linear response progress:
Degree of freedom: 130/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106666454102E+00 -0.10667E+00 0.67434E-02 19355 0.415E-01
RMM: 2 -0.921347314336E-01 0.14532E-01 -0.11247E-02 11619 0.121E-01 0.231E-01
RMM: 3 -0.905615772355E-01 0.15732E-02 -0.20125E-03 11850 0.430E-02 0.125E-01
RMM: 4 -0.897805470993E-01 0.78103E-03 -0.21002E-04 12023 0.161E-02 0.586E-02
RMM: 5 -0.892719565836E-01 0.50859E-03 -0.94406E-05 11818 0.101E-02 0.183E-02
RMM: 6 -0.892566855865E-01 0.15271E-04 -0.11554E-05 12150 0.332E-03 0.686E-03
RMM: 7 -0.893472398933E-01 -0.90554E-04 -0.16419E-06 12139 0.139E-03 0.352E-03
RMM: 8 -0.894051183628E-01 -0.57878E-04 -0.10840E-06 12093 0.867E-04 0.114E-03
RMM: 9 -0.894133192015E-01 -0.82008E-05 -0.67548E-07 12447 0.374E-04 0.571E-04
first order change of Fermi-energy -0.101278191781295
force on displaced ion 44 direction 1 : -44.308 -25.350 6.541
Born effective charge ion 44 direction 1 : 1.569 0.680 0.101
Linear response progress:
Degree of freedom: 131/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105206871952E+00 -0.10521E+00 0.68981E-02 19415 0.408E-01
RMM: 2 -0.915401387229E-01 0.13667E-01 -0.10487E-02 11609 0.117E-01 0.225E-01
RMM: 3 -0.902783398882E-01 0.12618E-02 -0.16415E-03 11910 0.393E-02 0.124E-01
RMM: 4 -0.895084737233E-01 0.76987E-03 -0.17800E-04 11964 0.150E-02 0.515E-02
RMM: 5 -0.890706758351E-01 0.43780E-03 -0.63870E-05 11921 0.862E-03 0.120E-02
RMM: 6 -0.891216529453E-01 -0.50977E-04 -0.57022E-06 12178 0.248E-03 0.600E-03
RMM: 7 -0.892320960969E-01 -0.11044E-03 -0.16226E-06 12030 0.138E-03 0.252E-03
RMM: 8 -0.892663396395E-01 -0.34244E-04 -0.80262E-07 12271 0.693E-04 0.112E-03
RMM: 9 -0.892710642875E-01 -0.47246E-05 -0.53975E-07 12407 0.347E-04 0.547E-04
first order change of Fermi-energy -4.538063959869110E-003
force on displaced ion 44 direction 2 : -25.353 -44.088 9.246
Born effective charge ion 44 direction 2 : 0.668 0.615 -0.129
Linear response progress:
Degree of freedom: 132/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113408719726E+00 -0.11341E+00 0.26993E-01 19487 0.498E-01
RMM: 2 -0.971512580151E-01 0.16257E-01 -0.14415E-02 11565 0.140E-01 0.257E-01
RMM: 3 -0.953887880153E-01 0.17625E-02 -0.18198E-03 11839 0.405E-02 0.152E-01
RMM: 4 -0.944021141266E-01 0.98667E-03 -0.76241E-04 11942 0.266E-02 0.835E-02
RMM: 5 -0.933567391230E-01 0.10454E-02 -0.18950E-04 12016 0.129E-02 0.226E-02
RMM: 6 -0.932377586458E-01 0.11898E-03 -0.48114E-05 12026 0.452E-03 0.892E-03
RMM: 7 -0.933083712386E-01 -0.70613E-04 -0.46319E-05 12040 0.200E-03 0.387E-03
RMM: 8 -0.933358565630E-01 -0.27485E-04 -0.68923E-05 12174 0.127E-03 0.188E-03
RMM: 9 -0.933364805441E-01 -0.62398E-06 -0.75785E-05 12505 0.598E-04 0.912E-04
first order change of Fermi-energy -0.207508429782111
force on displaced ion 44 direction 3 : 6.545 9.248 -41.468
Born effective charge ion 44 direction 3 : 0.522 0.381 1.443
Linear response progress:
Degree of freedom: 133/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115155268526E+00 -0.11516E+00 0.55468E-02 19362 0.438E-01
RMM: 2 -0.972236677296E-01 0.17932E-01 -0.11872E-02 11522 0.133E-01 0.228E-01
RMM: 3 -0.942621597205E-01 0.29615E-02 -0.19894E-03 11778 0.444E-02 0.118E-01
RMM: 4 -0.922199122311E-01 0.20422E-02 -0.42007E-04 11925 0.212E-02 0.413E-02
RMM: 5 -0.915953737307E-01 0.62454E-03 -0.47439E-05 11965 0.743E-03 0.120E-02
RMM: 6 -0.916434967103E-01 -0.48123E-04 -0.69863E-06 12167 0.248E-03 0.558E-03
RMM: 7 -0.917490176008E-01 -0.10552E-03 -0.19764E-06 11897 0.136E-03 0.158E-03
RMM: 8 -0.917735253335E-01 -0.24508E-04 -0.34979E-07 12379 0.541E-04 0.796E-04
RMM: 9 -0.917724259861E-01 0.10993E-05 -0.55657E-08 12557 0.278E-04 0.474E-04
first order change of Fermi-energy -0.254636264048658
force on displaced ion 45 direction 1 : -43.315 -14.220 -16.675
Born effective charge ion 45 direction 1 : 0.648 0.562 0.127
Linear response progress:
Degree of freedom: 134/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117732188932E+00 -0.11773E+00 0.58969E-02 19500 0.445E-01
RMM: 2 -0.983896379391E-01 0.19343E-01 -0.12184E-02 11599 0.136E-01 0.229E-01
RMM: 3 -0.952802566633E-01 0.31094E-02 -0.21946E-03 11891 0.455E-02 0.119E-01
RMM: 4 -0.933323613441E-01 0.19479E-02 -0.36525E-04 11954 0.201E-02 0.451E-02
RMM: 5 -0.925341869365E-01 0.79817E-03 -0.56845E-05 11972 0.814E-03 0.118E-02
RMM: 6 -0.925706173203E-01 -0.36430E-04 -0.60464E-06 12194 0.256E-03 0.558E-03
RMM: 7 -0.926696284319E-01 -0.99011E-04 -0.96011E-07 11959 0.138E-03 0.183E-03
RMM: 8 -0.926943583496E-01 -0.24730E-04 0.19681E-06 12406 0.576E-04 0.979E-04
RMM: 9 -0.926977260405E-01 -0.33677E-05 0.23567E-06 12465 0.306E-04 0.483E-04
first order change of Fermi-energy -0.161871126700464
force on displaced ion 45 direction 2 : -14.218 -40.760 12.148
Born effective charge ion 45 direction 2 : 0.719 0.569 0.175
Linear response progress:
Degree of freedom: 135/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120024168614E+00 -0.12002E+00 0.38429E-02 18364 0.414E-01
RMM: 2 -0.103455062427E+00 0.16569E-01 -0.10451E-02 11488 0.122E-01 0.226E-01
RMM: 3 -0.998948898991E-01 0.35602E-02 -0.26316E-03 11788 0.475E-02 0.114E-01
RMM: 4 -0.979866869726E-01 0.19082E-02 -0.31183E-04 11900 0.186E-02 0.475E-02
RMM: 5 -0.970246958069E-01 0.96199E-03 -0.52128E-05 11650 0.779E-03 0.814E-03
RMM: 6 -0.970865471361E-01 -0.61851E-04 -0.32295E-06 12133 0.213E-03 0.417E-03
RMM: 7 -0.971443584982E-01 -0.57811E-04 -0.89495E-07 11956 0.106E-03 0.134E-03
RMM: 8 -0.971695567376E-01 -0.25198E-04 -0.16678E-07 12350 0.397E-04 0.523E-04
RMM: 9 -0.971716221676E-01 -0.20654E-05 -0.96322E-08 12701 0.183E-04 0.288E-04
first order change of Fermi-energy -0.106244474888995
force on displaced ion 45 direction 3 : -16.676 12.151 -45.674
Born effective charge ion 45 direction 3 : 0.202 0.144 -0.032
Linear response progress:
Degree of freedom: 136/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124318092111E+00 -0.12432E+00 0.32887E-02 18902 0.420E-01
RMM: 2 -0.104121321943E+00 0.20197E-01 -0.10439E-02 11014 0.121E-01 0.258E-01
RMM: 3 -0.993537522638E-01 0.47676E-02 -0.33668E-03 11486 0.534E-02 0.129E-01
RMM: 4 -0.966612571369E-01 0.26925E-02 -0.57085E-04 11722 0.240E-02 0.485E-02
RMM: 5 -0.957032209682E-01 0.95804E-03 -0.54785E-05 11853 0.814E-03 0.100E-02
RMM: 6 -0.957468317848E-01 -0.43611E-04 -0.21407E-06 12145 0.207E-03 0.470E-03
RMM: 7 -0.958066854764E-01 -0.59854E-04 0.14980E-08 11910 0.110E-03 0.195E-03
RMM: 8 -0.958380717361E-01 -0.31386E-04 0.10792E-06 12158 0.517E-04 0.609E-04
RMM: 9 -0.958393451208E-01 -0.12734E-05 0.31255E-06 12678 0.197E-04 0.341E-04
first order change of Fermi-energy 0.212329294883173
force on displaced ion 46 direction 1 : -50.071 -18.588 -13.491
Born effective charge ion 46 direction 1 : 0.040 0.001 0.020
Linear response progress:
Degree of freedom: 137/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112880054983E+00 -0.11288E+00 -0.28491E-04 17652 0.373E-01
RMM: 2 -0.983814176374E-01 0.14499E-01 -0.83165E-03 11307 0.974E-02 0.216E-01
RMM: 3 -0.953174301525E-01 0.30640E-02 -0.16109E-03 11688 0.370E-02 0.113E-01
RMM: 4 -0.928510853693E-01 0.24663E-02 -0.56089E-04 11759 0.216E-02 0.310E-02
RMM: 5 -0.925195321645E-01 0.33155E-03 -0.26693E-05 12016 0.555E-03 0.115E-02
RMM: 6 -0.925781587685E-01 -0.58627E-04 -0.54995E-06 12063 0.218E-03 0.547E-03
RMM: 7 -0.926633283615E-01 -0.85170E-04 -0.14813E-06 11911 0.114E-03 0.171E-03
RMM: 8 -0.926941903477E-01 -0.30862E-04 -0.30296E-07 12321 0.470E-04 0.720E-04
RMM: 9 -0.927012974440E-01 -0.71071E-05 -0.17615E-07 12615 0.236E-04 0.308E-04
first order change of Fermi-energy 4.378160220093186E-002
force on displaced ion 46 direction 2 : -18.586 -42.144 17.104
Born effective charge ion 46 direction 2 : 0.094 -0.186 -0.084
Linear response progress:
Degree of freedom: 138/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117382536158E+00 -0.11738E+00 0.34537E-02 18236 0.401E-01
RMM: 2 -0.101497460209E+00 0.15885E-01 -0.88822E-03 11277 0.109E-01 0.231E-01
RMM: 3 -0.977191468375E-01 0.37783E-02 -0.22843E-03 11697 0.444E-02 0.118E-01
RMM: 4 -0.951729880057E-01 0.25462E-02 -0.56655E-04 11736 0.226E-02 0.385E-02
RMM: 5 -0.945566218074E-01 0.61637E-03 -0.34247E-05 11884 0.636E-03 0.926E-03
RMM: 6 -0.946065859291E-01 -0.49964E-04 -0.26406E-06 12147 0.181E-03 0.384E-03
RMM: 7 -0.946596941257E-01 -0.53108E-04 -0.28550E-07 12015 0.959E-04 0.157E-03
RMM: 8 -0.946859913358E-01 -0.26297E-04 0.30355E-07 12236 0.433E-04 0.597E-04
RMM: 9 -0.946903157638E-01 -0.43244E-05 0.15627E-08 12531 0.214E-04 0.293E-04
first order change of Fermi-energy 0.199829271671403
force on displaced ion 46 direction 3 : -13.489 17.106 -47.882
Born effective charge ion 46 direction 3 : 0.125 0.013 -0.099
Linear response progress:
Degree of freedom: 139/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121107428159E+00 -0.12111E+00 0.26080E-02 18437 0.398E-01
RMM: 2 -0.103111436100E+00 0.17996E-01 -0.10052E-02 11251 0.113E-01 0.241E-01
RMM: 3 -0.988382643477E-01 0.42732E-02 -0.29704E-03 11635 0.487E-02 0.120E-01
RMM: 4 -0.963751458079E-01 0.24631E-02 -0.54776E-04 11809 0.220E-02 0.447E-02
RMM: 5 -0.955264711839E-01 0.84867E-03 -0.55164E-05 11866 0.751E-03 0.953E-03
RMM: 6 -0.955923988831E-01 -0.65928E-04 -0.36406E-06 12133 0.214E-03 0.463E-03
RMM: 7 -0.956450956849E-01 -0.52697E-04 -0.98519E-07 12028 0.106E-03 0.185E-03
RMM: 8 -0.956803715537E-01 -0.35276E-04 -0.22148E-07 12219 0.473E-04 0.581E-04
RMM: 9 -0.956847922143E-01 -0.44207E-05 -0.14258E-07 12587 0.209E-04 0.290E-04
first order change of Fermi-energy -6.858200203188058E-002
force on displaced ion 47 direction 1 : -49.661 -16.618 -16.230
Born effective charge ion 47 direction 1 : -0.453 -0.026 0.024
Linear response progress:
Degree of freedom: 140/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116145162055E+00 -0.11615E+00 0.24167E-02 18500 0.386E-01
RMM: 2 -0.102520280203E+00 0.13625E-01 -0.93028E-03 11170 0.111E-01 0.241E-01
RMM: 3 -0.977719325045E-01 0.47483E-02 -0.29812E-03 11606 0.496E-02 0.117E-01
RMM: 4 -0.952248383868E-01 0.25471E-02 -0.53548E-04 11801 0.222E-02 0.436E-02
RMM: 5 -0.944219483969E-01 0.80289E-03 -0.67000E-05 11848 0.771E-03 0.110E-02
RMM: 6 -0.944522126112E-01 -0.30264E-04 -0.16456E-05 12116 0.238E-03 0.598E-03
RMM: 7 -0.945193165914E-01 -0.67104E-04 -0.14791E-05 12028 0.116E-03 0.200E-03
RMM: 8 -0.945692129517E-01 -0.49896E-04 -0.14463E-05 12211 0.541E-04 0.587E-04
RMM: 9 -0.945716578622E-01 -0.24449E-05 -0.18628E-05 12700 0.207E-04 0.364E-04
first order change of Fermi-energy -0.161412053175936
force on displaced ion 47 direction 2 : -16.620 -38.877 20.439
Born effective charge ion 47 direction 2 : -0.634 -0.480 -0.174
Linear response progress:
Degree of freedom: 141/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122269451179E+00 -0.12227E+00 0.38634E-02 18545 0.406E-01
RMM: 2 -0.103944207695E+00 0.18325E-01 -0.10075E-02 11310 0.115E-01 0.250E-01
RMM: 3 -0.996831103613E-01 0.42611E-02 -0.24911E-03 11718 0.462E-02 0.127E-01
RMM: 4 -0.967388875168E-01 0.29442E-02 -0.69731E-04 11774 0.243E-02 0.390E-02
RMM: 5 -0.960899800770E-01 0.64891E-03 -0.42386E-05 11944 0.696E-03 0.112E-02
RMM: 6 -0.961122525725E-01 -0.22272E-04 -0.51388E-06 12184 0.234E-03 0.588E-03
RMM: 7 -0.961734914791E-01 -0.61239E-04 -0.11719E-06 11993 0.124E-03 0.169E-03
RMM: 8 -0.962079009161E-01 -0.34409E-04 0.23485E-07 12347 0.482E-04 0.648E-04
RMM: 9 -0.962104395026E-01 -0.25386E-05 0.42655E-07 12665 0.237E-04 0.352E-04
first order change of Fermi-energy 0.133354905240435
force on displaced ion 47 direction 3 : -16.228 20.436 -56.552
Born effective charge ion 47 direction 3 : 0.351 0.162 -0.011
Linear response progress:
Degree of freedom: 142/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119970661550E+00 -0.11997E+00 0.24763E-02 18389 0.389E-01
RMM: 2 -0.101811417530E+00 0.18159E-01 -0.94079E-03 11178 0.106E-01 0.234E-01
RMM: 3 -0.981106169838E-01 0.37008E-02 -0.24716E-03 11403 0.448E-02 0.120E-01
RMM: 4 -0.957084033666E-01 0.24022E-02 -0.52754E-04 11692 0.216E-02 0.422E-02
RMM: 5 -0.949966149846E-01 0.71179E-03 -0.40069E-05 11881 0.658E-03 0.101E-02
RMM: 6 -0.950275165943E-01 -0.30902E-04 -0.33661E-06 12156 0.205E-03 0.450E-03
RMM: 7 -0.950860550871E-01 -0.58538E-04 -0.74829E-07 11939 0.975E-04 0.155E-03
RMM: 8 -0.951147322442E-01 -0.28677E-04 -0.23138E-08 12217 0.449E-04 0.628E-04
RMM: 9 -0.951166981737E-01 -0.19659E-05 0.16644E-07 12555 0.228E-04 0.374E-04
first order change of Fermi-energy 6.553242030479245E-002
force on displaced ion 48 direction 1 : -51.810 -12.263 -18.210
Born effective charge ion 48 direction 1 : 0.255 0.308 0.013
Linear response progress:
Degree of freedom: 143/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116349177944E+00 -0.11635E+00 0.36942E-02 18533 0.398E-01
RMM: 2 -0.999389710799E-01 0.16410E-01 -0.94462E-03 11192 0.112E-01 0.228E-01
RMM: 3 -0.961628592023E-01 0.37761E-02 -0.23726E-03 11643 0.450E-02 0.117E-01
RMM: 4 -0.937127108759E-01 0.24501E-02 -0.55123E-04 11786 0.223E-02 0.398E-02
RMM: 5 -0.930899612340E-01 0.62275E-03 -0.41459E-05 11889 0.677E-03 0.953E-03
RMM: 6 -0.931360874123E-01 -0.46126E-04 -0.26288E-06 12174 0.197E-03 0.520E-03
RMM: 7 -0.932061173981E-01 -0.70030E-04 -0.54171E-07 12002 0.106E-03 0.153E-03
RMM: 8 -0.932452370516E-01 -0.39120E-04 0.70638E-07 12305 0.445E-04 0.514E-04
RMM: 9 -0.932458660262E-01 -0.62897E-06 0.81825E-07 12913 0.189E-04 0.292E-04
first order change of Fermi-energy 0.149286523767134
force on displaced ion 48 direction 2 : -12.264 -41.757 15.935
Born effective charge ion 48 direction 2 : 0.205 0.130 0.003
Linear response progress:
Degree of freedom: 144/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111754051038E+00 -0.11175E+00 0.10185E-02 17691 0.375E-01
RMM: 2 -0.973893562256E-01 0.14365E-01 -0.80944E-03 11260 0.990E-02 0.213E-01
RMM: 3 -0.943870913834E-01 0.30023E-02 -0.15182E-03 11713 0.364E-02 0.111E-01
RMM: 4 -0.919676632096E-01 0.24194E-02 -0.54064E-04 11734 0.211E-02 0.294E-02
RMM: 5 -0.916966543494E-01 0.27101E-03 -0.24274E-05 12032 0.540E-03 0.112E-02
RMM: 6 -0.917415193810E-01 -0.44865E-04 -0.52929E-06 12091 0.218E-03 0.515E-03
RMM: 7 -0.918197629359E-01 -0.78244E-04 -0.16578E-06 11895 0.108E-03 0.152E-03
RMM: 8 -0.918509926897E-01 -0.31230E-04 -0.63302E-07 12296 0.437E-04 0.657E-04
RMM: 9 -0.918557738821E-01 -0.47812E-05 -0.70456E-07 12574 0.228E-04 0.341E-04
first order change of Fermi-energy -0.127002096187978
force on displaced ion 48 direction 3 : -18.210 15.934 -41.032
Born effective charge ion 48 direction 3 : -0.133 -0.237 -0.043
Linear response progress:
Degree of freedom: 145/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133547857244E+00 -0.13355E+00 0.36521E-02 19443 0.438E-01
RMM: 2 -0.109905629289E+00 0.23642E-01 -0.12361E-02 11062 0.135E-01 0.291E-01
RMM: 3 -0.103689640466E+00 0.62160E-02 -0.50572E-03 11247 0.640E-02 0.139E-01
RMM: 4 -0.100875108699E+00 0.28145E-02 -0.62098E-04 11612 0.252E-02 0.590E-02
RMM: 5 -0.995262660123E-01 0.13488E-02 -0.96588E-05 11426 0.103E-02 0.109E-02
RMM: 6 -0.995227007257E-01 0.35653E-05 -0.42296E-06 12148 0.237E-03 0.521E-03
first order change of Fermi-energy -0.188465054829234
force on displaced ion 49 direction 1 : -60.111 -15.053 -20.267
Born effective charge ion 49 direction 1 : -0.910 -0.311 -0.247
Linear response progress:
Degree of freedom: 146/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120150503538E+00 -0.12015E+00 0.22614E-02 17999 0.391E-01
RMM: 2 -0.103650187558E+00 0.16500E-01 -0.92246E-03 11243 0.106E-01 0.247E-01
RMM: 3 -0.994891387226E-01 0.41610E-02 -0.22275E-03 11593 0.433E-02 0.125E-01
RMM: 4 -0.965085310955E-01 0.29806E-02 -0.67608E-04 11519 0.238E-02 0.354E-02
RMM: 5 -0.959103915677E-01 0.59814E-03 -0.33573E-05 11900 0.617E-03 0.993E-03
RMM: 6 -0.960187815998E-01 -0.10839E-03 -0.40795E-06 12073 0.221E-03 0.428E-03
RMM: 7 -0.960550854465E-01 -0.36304E-04 0.13650E-07 12105 0.955E-04 0.157E-03
RMM: 8 -0.960721813656E-01 -0.17096E-04 0.22500E-06 12169 0.420E-04 0.561E-04
RMM: 9 -0.960771977157E-01 -0.50164E-05 0.12619E-06 12791 0.236E-04 0.306E-04
first order change of Fermi-energy 1.445259096168883E-002
force on displaced ion 49 direction 2 : -14.972 -53.664 26.225
Born effective charge ion 49 direction 2 : -0.098 -0.234 -0.026
Linear response progress:
Degree of freedom: 147/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115898311645E+00 -0.11590E+00 0.17072E-02 18143 0.388E-01
RMM: 2 -0.102018364995E+00 0.13880E-01 -0.88416E-03 11174 0.106E-01 0.240E-01
RMM: 3 -0.978502357296E-01 0.41681E-02 -0.23011E-03 11318 0.448E-02 0.120E-01
RMM: 4 -0.951231768318E-01 0.27271E-02 -0.58168E-04 11527 0.230E-02 0.374E-02
RMM: 5 -0.945255015026E-01 0.59768E-03 -0.35683E-05 11753 0.641E-03 0.920E-03
RMM: 6 -0.946084898612E-01 -0.82988E-04 -0.35022E-06 12108 0.185E-03 0.425E-03
RMM: 7 -0.946706851397E-01 -0.62195E-04 -0.15884E-06 12015 0.976E-04 0.163E-03
RMM: 8 -0.947009609581E-01 -0.30276E-04 -0.88496E-07 12230 0.420E-04 0.545E-04
RMM: 9 -0.947048058988E-01 -0.38449E-05 -0.59356E-07 12615 0.209E-04 0.284E-04
first order change of Fermi-energy -0.157283725324397
force on displaced ion 49 direction 3 : -20.180 26.225 -45.440
Born effective charge ion 49 direction 3 : -0.289 -0.440 -0.128
Linear response progress:
Degree of freedom: 148/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117227032377E+00 -0.11723E+00 0.13168E-01 19929 0.471E-01
RMM: 2 -0.986580984621E-01 0.18569E-01 -0.12659E-02 11539 0.135E-01 0.255E-01
RMM: 3 -0.954388766971E-01 0.32192E-02 -0.21399E-03 11764 0.452E-02 0.137E-01
RMM: 4 -0.931454821067E-01 0.22934E-02 -0.49413E-04 11843 0.238E-02 0.460E-02
RMM: 5 -0.924178187087E-01 0.72766E-03 -0.57039E-05 11965 0.854E-03 0.128E-02
RMM: 6 -0.925114174779E-01 -0.93599E-04 -0.94674E-06 12233 0.320E-03 0.748E-03
RMM: 7 -0.925840856906E-01 -0.72668E-04 -0.33164E-06 11921 0.194E-03 0.265E-03
RMM: 8 -0.926039684627E-01 -0.19883E-04 -0.98312E-07 12234 0.862E-04 0.125E-03
RMM: 9 -0.925972640085E-01 0.67045E-05 -0.40834E-07 12447 0.492E-04 0.777E-04
first order change of Fermi-energy 0.160164561673315
force on displaced ion 50 direction 1 : -56.198 -10.842 -18.599
Born effective charge ion 50 direction 1 : 2.455 0.918 0.683
Linear response progress:
Degree of freedom: 149/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113445214174E+00 -0.11345E+00 0.83351E-02 19861 0.439E-01
RMM: 2 -0.969645277907E-01 0.16481E-01 -0.10785E-02 11416 0.125E-01 0.240E-01
RMM: 3 -0.943267470242E-01 0.26378E-02 -0.17620E-03 11749 0.411E-02 0.130E-01
RMM: 4 -0.922582663997E-01 0.20685E-02 -0.41632E-04 11800 0.220E-02 0.405E-02
RMM: 5 -0.917105416453E-01 0.54772E-03 -0.40379E-05 11930 0.721E-03 0.108E-02
RMM: 6 -0.918070939657E-01 -0.96552E-04 -0.55229E-06 12182 0.251E-03 0.618E-03
RMM: 7 -0.918980671127E-01 -0.90973E-04 -0.25308E-06 11903 0.169E-03 0.206E-03
RMM: 8 -0.919199439102E-01 -0.21877E-04 -0.43577E-07 12267 0.617E-04 0.106E-03
RMM: 9 -0.919116816891E-01 0.82622E-05 -0.24217E-07 12322 0.447E-04 0.604E-04
first order change of Fermi-energy 0.102423902669513
force on displaced ion 50 direction 2 : -10.838 -42.953 22.742
Born effective charge ion 50 direction 2 : 1.774 0.956 0.361
Linear response progress:
Degree of freedom: 150/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123138003704E+00 -0.12314E+00 0.47681E-02 18707 0.428E-01
RMM: 2 -0.104295837801E+00 0.18842E-01 -0.12086E-02 11135 0.129E-01 0.258E-01
RMM: 3 -0.100692938335E+00 0.36029E-02 -0.30626E-03 11408 0.516E-02 0.131E-01
RMM: 4 -0.987358273697E-01 0.19571E-02 -0.35390E-04 11699 0.201E-02 0.535E-02
RMM: 5 -0.977518793190E-01 0.98395E-03 -0.55728E-05 11464 0.826E-03 0.879E-03
RMM: 6 -0.978086904848E-01 -0.56811E-04 -0.31032E-06 12133 0.204E-03 0.442E-03
RMM: 7 -0.978608942882E-01 -0.52204E-04 -0.87741E-07 12036 0.105E-03 0.178E-03
RMM: 8 -0.978883103190E-01 -0.27416E-04 -0.15212E-07 12226 0.482E-04 0.576E-04
RMM: 9 -0.978874067060E-01 0.90361E-06 0.10466E-07 12639 0.205E-04 0.350E-04
first order change of Fermi-energy 3.723039695051611E-002
force on displaced ion 50 direction 3 : -18.597 22.748 -49.671
Born effective charge ion 50 direction 3 : 0.084 0.036 0.187
Linear response progress:
Degree of freedom: 151/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120600324869E+00 -0.12060E+00 0.15224E-01 20174 0.483E-01
RMM: 2 -0.996295281986E-01 0.20971E-01 -0.13318E-02 11510 0.141E-01 0.256E-01
RMM: 3 -0.964758399390E-01 0.31537E-02 -0.22872E-03 11701 0.465E-02 0.137E-01
RMM: 4 -0.942925410187E-01 0.21833E-02 -0.48562E-04 11809 0.237E-02 0.478E-02
RMM: 5 -0.935064335519E-01 0.78611E-03 -0.62627E-05 11888 0.876E-03 0.121E-02
RMM: 6 -0.935857488433E-01 -0.79315E-04 -0.95680E-06 12137 0.308E-03 0.659E-03
RMM: 7 -0.936463824751E-01 -0.60634E-04 -0.47989E-06 11955 0.183E-03 0.267E-03
RMM: 8 -0.936655629182E-01 -0.19180E-04 -0.20054E-06 12200 0.886E-04 0.132E-03
RMM: 9 -0.936571298165E-01 0.84331E-05 -0.19900E-06 12477 0.520E-04 0.803E-04
first order change of Fermi-energy -1.683222727559830E-002
force on displaced ion 51 direction 1 : -58.051 -3.860 3.303
Born effective charge ion 51 direction 1 : 2.503 0.389 0.872
Linear response progress:
Degree of freedom: 152/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.932411504350E-01 -0.93241E-01 0.34974E-03 15059 0.334E-01
RMM: 2 -0.896412223569E-01 0.35999E-02 -0.59363E-03 11431 0.792E-02 0.159E-01
RMM: 3 -0.882000285519E-01 0.14412E-02 -0.41636E-04 11476 0.220E-02 0.881E-02
RMM: 4 -0.865996246541E-01 0.16004E-02 -0.22682E-04 11224 0.160E-02 0.142E-02
RMM: 5 -0.867480310434E-01 -0.14841E-03 -0.87922E-06 12148 0.331E-03 0.578E-03
RMM: 6 -0.869522996534E-01 -0.20427E-03 -0.14259E-06 11941 0.132E-03 0.143E-03
RMM: 7 -0.869772009801E-01 -0.24901E-04 -0.17808E-07 12378 0.439E-04 0.712E-04
RMM: 8 -0.869818324495E-01 -0.46315E-05 -0.46437E-08 12474 0.204E-04 0.274E-04
first order change of Fermi-energy 5.144610662695115E-002
force on displaced ion 51 direction 2 : -3.859 -16.455 6.869
Born effective charge ion 51 direction 2 : -0.083 -0.004 -0.018
Linear response progress:
Degree of freedom: 153/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135814295745E+00 -0.13581E+00 0.79244E-02 20114 0.484E-01
RMM: 2 -0.107439353589E+00 0.28375E-01 -0.15037E-02 11296 0.150E-01 0.281E-01
RMM: 3 -0.103480762532E+00 0.39586E-02 -0.32030E-03 11419 0.549E-02 0.145E-01
RMM: 4 -0.101034063981E+00 0.24467E-02 -0.48885E-04 11663 0.244E-02 0.553E-02
RMM: 5 -0.999594776411E-01 0.10746E-02 -0.60311E-05 11612 0.925E-03 0.106E-02
RMM: 6 -0.999964908503E-01 -0.37013E-04 -0.57049E-06 12149 0.265E-03 0.592E-03
RMM: 7 -0.100040914775E+00 -0.44424E-04 -0.18637E-06 12021 0.146E-03 0.209E-03
RMM: 8 -0.100061581844E+00 -0.20667E-04 -0.38293E-07 12148 0.661E-04 0.972E-04
RMM: 9 -0.100056089157E+00 0.54927E-05 -0.24233E-07 12413 0.367E-04 0.636E-04
first order change of Fermi-energy 2.714346982133353E-002
force on displaced ion 51 direction 3 : 3.305 6.869 -65.513
Born effective charge ion 51 direction 3 : 1.277 0.326 0.738
Linear response progress:
Degree of freedom: 154/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143281079882E+00 -0.14328E+00 0.25528E-02 19404 0.455E-01
RMM: 2 -0.113180881319E+00 0.30100E-01 -0.13533E-02 10991 0.142E-01 0.301E-01
RMM: 3 -0.106457999817E+00 0.67229E-02 -0.56161E-03 11292 0.667E-02 0.143E-01
RMM: 4 -0.103443128119E+00 0.30149E-02 -0.67991E-04 11647 0.260E-02 0.613E-02
RMM: 5 -0.101941608552E+00 0.15015E-02 -0.10845E-04 11610 0.109E-02 0.116E-02
RMM: 6 -0.101911766446E+00 0.29842E-04 -0.55874E-06 12090 0.282E-03 0.604E-03
RMM: 7 -0.101950674582E+00 -0.38908E-04 -0.15114E-06 11902 0.133E-03 0.240E-03
RMM: 8 -0.101990696572E+00 -0.40022E-04 -0.46420E-07 11962 0.679E-04 0.677E-04
RMM: 9 -0.101991411381E+00 -0.71481E-06 -0.18586E-07 12667 0.233E-04 0.398E-04
first order change of Fermi-energy 0.103701773046128
force on displaced ion 52 direction 1 : -67.087 0.099 0.302
Born effective charge ion 52 direction 1 : -0.819 -0.081 -0.281
Linear response progress:
Degree of freedom: 155/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.937839570267E-01 -0.93784E-01 -0.39344E-03 14140 0.311E-01
RMM: 2 -0.907263832103E-01 0.30576E-02 -0.55274E-03 11012 0.677E-02 0.182E-01
RMM: 3 -0.881635718631E-01 0.25628E-02 -0.70098E-04 10831 0.267E-02 0.956E-02
RMM: 4 -0.858795025337E-01 0.22841E-02 -0.48072E-04 10951 0.208E-02 0.177E-02
RMM: 5 -0.861194841074E-01 -0.23998E-03 -0.15181E-05 11952 0.441E-03 0.774E-03
RMM: 6 -0.863073109975E-01 -0.18783E-03 -0.21764E-06 11969 0.162E-03 0.348E-03
RMM: 7 -0.863899903832E-01 -0.82679E-04 -0.54688E-07 11942 0.794E-04 0.700E-04
RMM: 8 -0.863973595771E-01 -0.73692E-05 -0.76457E-08 12526 0.238E-04 0.311E-04
first order change of Fermi-energy 7.890682847464525E-002
force on displaced ion 52 direction 2 : 0.100 -13.983 10.782
Born effective charge ion 52 direction 2 : -0.260 -0.234 -0.182
Linear response progress:
Degree of freedom: 156/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126285848655E+00 -0.12629E+00 0.33726E-02 18376 0.409E-01
RMM: 2 -0.105718195460E+00 0.20568E-01 -0.95488E-03 11192 0.112E-01 0.246E-01
RMM: 3 -0.101884012299E+00 0.38342E-02 -0.20740E-03 11623 0.427E-02 0.127E-01
RMM: 4 -0.988604640929E-01 0.30235E-02 -0.66978E-04 11559 0.236E-02 0.348E-02
RMM: 5 -0.982262592172E-01 0.63420E-03 -0.29659E-05 11933 0.587E-03 0.908E-03
RMM: 6 -0.982920892783E-01 -0.65830E-04 -0.53203E-06 12067 0.215E-03 0.303E-03
RMM: 7 -0.983135586137E-01 -0.21469E-04 -0.65196E-07 12070 0.809E-04 0.161E-03
RMM: 8 -0.983286146668E-01 -0.15056E-04 -0.28695E-07 11988 0.480E-04 0.571E-04
RMM: 9 -0.983292274887E-01 -0.61282E-06 -0.80831E-08 12585 0.237E-04 0.358E-04
first order change of Fermi-energy -3.808280160532140E-002
force on displaced ion 52 direction 3 : 0.302 10.782 -67.941
Born effective charge ion 52 direction 3 : -0.066 -0.025 0.023
Linear response progress:
Degree of freedom: 157/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128897510013E+00 -0.12890E+00 0.37397E-02 18732 0.412E-01
RMM: 2 -0.106563113389E+00 0.22334E-01 -0.10557E-02 11118 0.116E-01 0.251E-01
RMM: 3 -0.102431190046E+00 0.41319E-02 -0.28654E-03 11685 0.484E-02 0.129E-01
RMM: 4 -0.997875293395E-01 0.26437E-02 -0.59297E-04 11724 0.228E-02 0.463E-02
RMM: 5 -0.988821652258E-01 0.90536E-03 -0.47167E-05 11890 0.719E-03 0.106E-02
RMM: 6 -0.988783306711E-01 0.38346E-05 -0.45665E-06 12118 0.220E-03 0.477E-03
first order change of Fermi-energy -2.367635547239066E-002
force on displaced ion 53 direction 1 : -65.458 0.258 1.195
Born effective charge ion 53 direction 1 : -0.006 0.015 -0.055
Linear response progress:
Degree of freedom: 158/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.914288987731E-01 -0.91429E-01 -0.85635E-03 13712 0.305E-01
RMM: 2 -0.881694599471E-01 0.32594E-02 -0.52022E-03 11077 0.654E-02 0.178E-01
RMM: 3 -0.859453741392E-01 0.22241E-02 -0.58804E-04 10974 0.245E-02 0.942E-02
RMM: 4 -0.839510564416E-01 0.19943E-02 -0.40110E-04 11015 0.190E-02 0.176E-02
RMM: 5 -0.842467089354E-01 -0.29565E-03 -0.13166E-05 12074 0.407E-03 0.701E-03
RMM: 6 -0.844629582417E-01 -0.21625E-03 -0.19444E-06 12019 0.151E-03 0.255E-03
RMM: 7 -0.845217661211E-01 -0.58808E-04 -0.37797E-07 12141 0.636E-04 0.684E-04
RMM: 8 -0.845293649481E-01 -0.75988E-05 -0.85698E-08 12435 0.230E-04 0.347E-04
first order change of Fermi-energy -4.039459901697962E-002
force on displaced ion 53 direction 2 : 0.253 -13.812 4.747
Born effective charge ion 53 direction 2 : -0.030 -0.153 -0.027
Linear response progress:
Degree of freedom: 159/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135503938734E+00 -0.13550E+00 0.35232E-02 19146 0.447E-01
RMM: 2 -0.108871893147E+00 0.26632E-01 -0.11609E-02 11178 0.132E-01 0.271E-01
RMM: 3 -0.103718457762E+00 0.51534E-02 -0.35431E-03 11705 0.554E-02 0.136E-01
RMM: 4 -0.100636628652E+00 0.30818E-02 -0.71215E-04 11693 0.261E-02 0.492E-02
RMM: 5 -0.996202784951E-01 0.10164E-02 -0.65336E-05 11918 0.877E-03 0.132E-02
RMM: 6 -0.995856416910E-01 0.34637E-04 -0.71539E-06 12063 0.281E-03 0.619E-03
RMM: 7 -0.996216590887E-01 -0.36017E-04 -0.14764E-06 11956 0.125E-03 0.195E-03
RMM: 8 -0.996550470595E-01 -0.33388E-04 -0.43639E-07 12228 0.590E-04 0.728E-04
RMM: 9 -0.996552960684E-01 -0.24901E-06 -0.10998E-07 12588 0.238E-04 0.430E-04
first order change of Fermi-energy -0.102412701161336
force on displaced ion 53 direction 3 : 1.136 4.747 -63.654
Born effective charge ion 53 direction 3 : 0.161 -0.043 0.071
Linear response progress:
Degree of freedom: 160/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131308095669E+00 -0.13131E+00 0.43836E-02 18514 0.426E-01
RMM: 2 -0.108369860036E+00 0.22938E-01 -0.11046E-02 11128 0.122E-01 0.267E-01
RMM: 3 -0.103594019483E+00 0.47758E-02 -0.33560E-03 11571 0.522E-02 0.134E-01
RMM: 4 -0.100640631165E+00 0.29534E-02 -0.68279E-04 11596 0.244E-02 0.462E-02
RMM: 5 -0.996339485522E-01 0.10067E-02 -0.57380E-05 11744 0.777E-03 0.102E-02
RMM: 6 -0.996590599588E-01 -0.25111E-04 -0.49599E-06 12084 0.231E-03 0.474E-03
RMM: 7 -0.996894597914E-01 -0.30400E-04 -0.12328E-06 11985 0.107E-03 0.192E-03
RMM: 8 -0.997138756903E-01 -0.24416E-04 -0.31485E-07 11993 0.503E-04 0.682E-04
RMM: 9 -0.997166998573E-01 -0.28242E-05 -0.16619E-07 12363 0.245E-04 0.351E-04
first order change of Fermi-energy -7.630280526971234E-004
force on displaced ion 54 direction 1 : -68.630 -0.043 5.824
Born effective charge ion 54 direction 1 : -0.284 -0.119 -0.087
Linear response progress:
Degree of freedom: 161/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.944209916383E-01 -0.94421E-01 -0.76253E-03 13885 0.314E-01
RMM: 2 -0.911749423273E-01 0.32460E-02 -0.47681E-03 10956 0.662E-02 0.185E-01
RMM: 3 -0.882923910194E-01 0.28826E-02 -0.76362E-04 10775 0.281E-02 0.950E-02
RMM: 4 -0.860287060006E-01 0.22637E-02 -0.43239E-04 10761 0.204E-02 0.202E-02
RMM: 5 -0.861355201438E-01 -0.10681E-03 -0.14986E-05 11860 0.446E-03 0.803E-03
RMM: 6 -0.863737577484E-01 -0.23824E-03 -0.23209E-06 11780 0.175E-03 0.272E-03
RMM: 7 -0.864243874201E-01 -0.50630E-04 -0.42971E-07 12207 0.698E-04 0.789E-04
RMM: 8 -0.864288866476E-01 -0.44992E-05 -0.64224E-08 12407 0.243E-04 0.380E-04
first order change of Fermi-energy -3.765905839065997E-002
force on displaced ion 54 direction 2 : -0.042 -12.200 0.514
Born effective charge ion 54 direction 2 : 0.018 -0.190 0.152
Linear response progress:
Degree of freedom: 162/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135447460580E+00 -0.13545E+00 0.63649E-02 19272 0.447E-01
RMM: 2 -0.111032696215E+00 0.24415E-01 -0.12524E-02 11157 0.134E-01 0.284E-01
RMM: 3 -0.105202336087E+00 0.58304E-02 -0.42506E-03 11489 0.595E-02 0.139E-01
RMM: 4 -0.102133770081E+00 0.30686E-02 -0.68323E-04 11599 0.258E-02 0.542E-02
RMM: 5 -0.100885335349E+00 0.12484E-02 -0.81568E-05 11634 0.959E-03 0.113E-02
RMM: 6 -0.100871013068E+00 0.14322E-04 -0.56316E-06 12105 0.261E-03 0.590E-03
RMM: 7 -0.100909384217E+00 -0.38371E-04 -0.13920E-06 11914 0.128E-03 0.190E-03
RMM: 8 -0.100942944769E+00 -0.33561E-04 -0.22395E-07 12181 0.543E-04 0.635E-04
RMM: 9 -0.100943585025E+00 -0.64026E-06 0.16707E-07 12587 0.220E-04 0.350E-04
first order change of Fermi-energy 0.138879111645529
force on displaced ion 54 direction 3 : 5.824 0.514 -68.433
Born effective charge ion 54 direction 3 : -0.469 -0.022 -0.266
Linear response progress:
Degree of freedom: 163/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139319495876E+00 -0.13932E+00 0.34868E-02 19397 0.454E-01
RMM: 2 -0.110795339670E+00 0.28524E-01 -0.12638E-02 11057 0.138E-01 0.286E-01
RMM: 3 -0.104693731359E+00 0.61016E-02 -0.48341E-03 11488 0.633E-02 0.140E-01
RMM: 4 -0.101653404985E+00 0.30403E-02 -0.68331E-04 11669 0.262E-02 0.568E-02
RMM: 5 -0.100322595047E+00 0.13308E-02 -0.85427E-05 11638 0.994E-03 0.107E-02
RMM: 6 -0.100305671907E+00 0.16923E-04 -0.41428E-06 12134 0.245E-03 0.538E-03
RMM: 7 -0.100347513727E+00 -0.41842E-04 -0.11507E-06 11879 0.125E-03 0.226E-03
RMM: 8 -0.100382149171E+00 -0.34635E-04 -0.30252E-07 11975 0.613E-04 0.637E-04
RMM: 9 -0.100383294658E+00 -0.11455E-05 -0.46162E-08 12493 0.203E-04 0.348E-04
first order change of Fermi-energy -0.145598384449774
force on displaced ion 55 direction 1 : -64.196 -1.557 0.413
Born effective charge ion 55 direction 1 : 0.003 0.092 -0.013
Linear response progress:
Degree of freedom: 164/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.912790166341E-01 -0.91279E-01 -0.10348E-02 13608 0.303E-01
RMM: 2 -0.883056800888E-01 0.29733E-02 -0.57064E-03 11033 0.651E-02 0.175E-01
RMM: 3 -0.860825094753E-01 0.22232E-02 -0.57720E-04 10413 0.247E-02 0.930E-02
RMM: 4 -0.839926578878E-01 0.20899E-02 -0.42794E-04 10858 0.201E-02 0.166E-02
RMM: 5 -0.843031624743E-01 -0.31050E-03 -0.15780E-05 12053 0.439E-03 0.867E-03
RMM: 6 -0.845071853440E-01 -0.20402E-03 -0.26556E-06 11844 0.168E-03 0.328E-03
RMM: 7 -0.846096015914E-01 -0.10242E-03 -0.47553E-07 11834 0.749E-04 0.639E-04
RMM: 8 -0.846142606988E-01 -0.46591E-05 -0.91767E-08 12449 0.214E-04 0.318E-04
first order change of Fermi-energy 7.654059238071387E-003
force on displaced ion 55 direction 2 : -1.557 -13.363 -1.932
Born effective charge ion 55 direction 2 : 0.021 -0.154 0.013
Linear response progress:
Degree of freedom: 165/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127770037750E+00 -0.12777E+00 0.10127E-02 18202 0.402E-01
RMM: 2 -0.105603046505E+00 0.22167E-01 -0.93774E-03 11332 0.110E-01 0.237E-01
RMM: 3 -0.102062047818E+00 0.35410E-02 -0.19029E-03 11660 0.408E-02 0.124E-01
RMM: 4 -0.990748593104E-01 0.29872E-02 -0.68859E-04 11597 0.238E-02 0.328E-02
RMM: 5 -0.985737158057E-01 0.50114E-03 -0.27680E-05 11984 0.574E-03 0.107E-02
RMM: 6 -0.985820632094E-01 -0.83474E-05 -0.57811E-06 12098 0.224E-03 0.501E-03
first order change of Fermi-energy 1.523939582790401E-002
force on displaced ion 55 direction 3 : 0.415 -1.950 -62.463
Born effective charge ion 55 direction 3 : -0.146 0.006 -0.021
Linear response progress:
Degree of freedom: 166/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131532242512E+00 -0.13153E+00 0.76585E-02 19939 0.482E-01
RMM: 2 -0.103115221039E+00 0.28417E-01 -0.15548E-02 11547 0.156E-01 0.273E-01
RMM: 3 -0.990483014654E-01 0.40669E-02 -0.32896E-03 11803 0.554E-02 0.139E-01
RMM: 4 -0.966982595749E-01 0.23500E-02 -0.51480E-04 11956 0.239E-02 0.547E-02
RMM: 5 -0.956862154454E-01 0.10120E-02 -0.76747E-05 11885 0.951E-03 0.139E-02
RMM: 6 -0.956894297363E-01 -0.32143E-05 -0.81613E-06 12165 0.299E-03 0.646E-03
first order change of Fermi-energy 0.177405372192418
force on displaced ion 56 direction 1 : -59.385 1.005 3.068
Born effective charge ion 56 direction 1 : 1.345 -0.055 0.609
Linear response progress:
Degree of freedom: 167/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.931009902781E-01 -0.93101E-01 0.47759E-04 14382 0.330E-01
RMM: 2 -0.904954229955E-01 0.26056E-02 -0.61082E-03 11543 0.735E-02 0.150E-01
RMM: 3 -0.888378388800E-01 0.16576E-02 -0.37701E-04 11072 0.211E-02 0.827E-02
RMM: 4 -0.869437090471E-01 0.18941E-02 -0.27943E-04 11006 0.174E-02 0.117E-02
RMM: 5 -0.872409031258E-01 -0.29719E-03 -0.12895E-05 12154 0.401E-03 0.566E-03
RMM: 6 -0.873993159274E-01 -0.15841E-03 -0.14736E-06 11965 0.130E-03 0.194E-03
RMM: 7 -0.874427497436E-01 -0.43434E-04 -0.20907E-07 12294 0.482E-04 0.629E-04
RMM: 8 -0.874467812895E-01 -0.40315E-05 -0.61518E-08 12442 0.194E-04 0.320E-04
first order change of Fermi-energy -4.193265563967596E-003
force on displaced ion 56 direction 2 : 1.013 -14.423 -1.882
Born effective charge ion 56 direction 2 : -0.011 0.037 -0.044
Linear response progress:
Degree of freedom: 168/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130488834968E+00 -0.13049E+00 0.71325E-02 19479 0.466E-01
RMM: 2 -0.106375418356E+00 0.24113E-01 -0.13293E-02 11374 0.146E-01 0.258E-01
RMM: 3 -0.102267552476E+00 0.41079E-02 -0.32712E-03 11780 0.539E-02 0.131E-01
RMM: 4 -0.100067479015E+00 0.22001E-02 -0.41630E-04 11899 0.218E-02 0.541E-02
RMM: 5 -0.989692381397E-01 0.10982E-02 -0.65406E-05 11837 0.899E-03 0.106E-02
RMM: 6 -0.989854921223E-01 -0.16254E-04 -0.48969E-06 12146 0.249E-03 0.531E-03
RMM: 7 -0.990422550754E-01 -0.56763E-04 -0.14892E-06 11913 0.131E-03 0.189E-03
RMM: 8 -0.990674379015E-01 -0.25183E-04 -0.32802E-07 12215 0.576E-04 0.898E-04
RMM: 9 -0.990706266359E-01 -0.31887E-05 -0.10575E-07 12370 0.265E-04 0.477E-04
first order change of Fermi-energy 6.684503790395091E-002
force on displaced ion 56 direction 3 : 3.006 -1.881 -59.746
Born effective charge ion 56 direction 3 : 0.731 -0.120 0.363
Linear response progress:
Degree of freedom: 169/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131758690401E+00 -0.13176E+00 0.40863E-02 19670 0.410E-01
RMM: 2 -0.107605202560E+00 0.24153E-01 -0.12580E-02 11310 0.129E-01 0.254E-01
RMM: 3 -0.102982688069E+00 0.46225E-02 -0.32636E-03 11636 0.508E-02 0.129E-01
RMM: 4 -0.100594702181E+00 0.23880E-02 -0.46619E-04 11813 0.218E-02 0.574E-02
RMM: 5 -0.995437072285E-01 0.10510E-02 -0.11127E-04 11759 0.103E-02 0.230E-02
RMM: 6 -0.993122155936E-01 0.23149E-03 -0.16126E-05 11821 0.393E-03 0.746E-03
RMM: 7 -0.993514299597E-01 -0.39214E-04 -0.22032E-06 11985 0.145E-03 0.389E-03
RMM: 8 -0.994042335892E-01 -0.52804E-04 -0.96318E-07 11888 0.947E-04 0.799E-04
RMM: 9 -0.994108019032E-01 -0.65683E-05 -0.10070E-07 12449 0.251E-04 0.430E-04
first order change of Fermi-energy -4.205625860281836E-002
force on displaced ion 57 direction 1 : -51.697 15.471 -4.557
Born effective charge ion 57 direction 1 : -0.027 0.192 -0.108
Linear response progress:
Degree of freedom: 170/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128499428452E+00 -0.12850E+00 0.41160E-02 19427 0.406E-01
RMM: 2 -0.106633054751E+00 0.21866E-01 -0.12782E-02 11358 0.128E-01 0.271E-01
RMM: 3 -0.101422060770E+00 0.52110E-02 -0.44311E-03 11583 0.582E-02 0.136E-01
RMM: 4 -0.994389277718E-01 0.19831E-02 -0.61651E-04 11837 0.245E-02 0.710E-02
RMM: 5 -0.983636573505E-01 0.10753E-02 -0.16144E-04 11732 0.120E-02 0.309E-02
RMM: 6 -0.979715981871E-01 0.39206E-03 -0.29089E-05 11795 0.535E-03 0.103E-02
RMM: 7 -0.979813976072E-01 -0.97994E-05 -0.41181E-06 12029 0.191E-03 0.424E-03
first order change of Fermi-energy 6.225478268013784E-002
force on displaced ion 57 direction 2 : 15.488 -58.742 19.336
Born effective charge ion 57 direction 2 : 0.184 -0.752 0.965
Linear response progress:
Degree of freedom: 171/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.993942371241E-01 -0.99394E-01 0.15721E-02 17024 0.332E-01
RMM: 2 -0.937100481779E-01 0.56842E-02 -0.63623E-03 11342 0.844E-02 0.203E-01
RMM: 3 -0.906374599257E-01 0.30726E-02 -0.12971E-03 11586 0.337E-02 0.101E-01
RMM: 4 -0.887886958952E-01 0.18488E-02 -0.31416E-04 11672 0.169E-02 0.341E-02
RMM: 5 -0.883799346214E-01 0.40876E-03 -0.35883E-05 11910 0.609E-03 0.120E-02
RMM: 6 -0.884647062476E-01 -0.84772E-04 -0.45710E-06 12020 0.212E-03 0.548E-03
RMM: 7 -0.885933720322E-01 -0.12867E-03 -0.11822E-06 11910 0.113E-03 0.161E-03
RMM: 8 -0.886237016845E-01 -0.30330E-04 -0.19627E-07 12360 0.411E-04 0.861E-04
RMM: 9 -0.886339427847E-01 -0.10241E-04 -0.48486E-08 12342 0.229E-04 0.331E-04
RMM: 10 -0.886358427541E-01 -0.19000E-05 -0.58928E-08 12642 0.144E-04 0.175E-04
first order change of Fermi-energy -2.516056484255236E-002
force on displaced ion 57 direction 3 : -4.557 19.293 -22.371
Born effective charge ion 57 direction 3 : -0.238 0.597 -0.792
Linear response progress:
Degree of freedom: 172/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121805407890E+00 -0.12181E+00 0.25477E-02 18868 0.379E-01
RMM: 2 -0.101849896321E+00 0.19956E-01 -0.11335E-02 11458 0.116E-01 0.213E-01
RMM: 3 -0.985159619644E-01 0.33339E-02 -0.19878E-03 11698 0.408E-02 0.110E-01
RMM: 4 -0.965767854222E-01 0.19392E-02 -0.42715E-04 11768 0.198E-02 0.475E-02
RMM: 5 -0.958789620935E-01 0.69782E-03 -0.83672E-05 11829 0.881E-03 0.211E-02
RMM: 6 -0.957578318928E-01 0.12113E-03 -0.13333E-05 11731 0.356E-03 0.705E-03
RMM: 7 -0.957949178408E-01 -0.37086E-04 -0.19573E-06 11984 0.140E-03 0.317E-03
RMM: 8 -0.958354381604E-01 -0.40520E-04 -0.44975E-07 12075 0.616E-04 0.112E-03
RMM: 9 -0.958611840713E-01 -0.25746E-04 -0.14397E-07 12123 0.336E-04 0.360E-04
RMM: 10 -0.958614013864E-01 -0.21732E-06 -0.54182E-08 12643 0.139E-04 0.211E-04
first order change of Fermi-energy -3.240522983798400E-002
force on displaced ion 58 direction 1 : -40.348 9.542 1.046
Born effective charge ion 58 direction 1 : -0.412 0.086 -0.081
Linear response progress:
Degree of freedom: 173/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129248760307E+00 -0.12925E+00 0.31231E-02 19532 0.398E-01
RMM: 2 -0.106407042260E+00 0.22842E-01 -0.12536E-02 11385 0.126E-01 0.273E-01
RMM: 3 -0.101289482424E+00 0.51176E-02 -0.43318E-03 11442 0.573E-02 0.137E-01
RMM: 4 -0.992839514690E-01 0.20055E-02 -0.58513E-04 11605 0.243E-02 0.726E-02
RMM: 5 -0.981344862496E-01 0.11495E-02 -0.16249E-04 11717 0.122E-02 0.298E-02
RMM: 6 -0.977501139213E-01 0.38437E-03 -0.26810E-05 11625 0.521E-03 0.102E-02
RMM: 7 -0.977577822756E-01 -0.76684E-05 -0.34451E-06 12024 0.181E-03 0.437E-03
first order change of Fermi-energy 5.221479471252399E-002
force on displaced ion 58 direction 2 : 9.549 -57.934 25.727
Born effective charge ion 58 direction 2 : 0.530 -0.306 0.067
Linear response progress:
Degree of freedom: 174/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106736054606E+00 -0.10674E+00 0.19016E-02 17982 0.343E-01
RMM: 2 -0.969845621521E-01 0.97515E-02 -0.77267E-03 11087 0.945E-02 0.229E-01
RMM: 3 -0.931761956210E-01 0.38084E-02 -0.21684E-03 11575 0.410E-02 0.112E-01
RMM: 4 -0.912725219337E-01 0.19037E-02 -0.34149E-04 11742 0.182E-02 0.490E-02
RMM: 5 -0.906228174227E-01 0.64970E-03 -0.89175E-05 11688 0.890E-03 0.242E-02
RMM: 6 -0.905257267863E-01 0.97091E-04 -0.16779E-05 11687 0.395E-03 0.680E-03
RMM: 7 -0.906415243721E-01 -0.11580E-03 -0.19043E-06 11875 0.141E-03 0.286E-03
RMM: 8 -0.906967721100E-01 -0.55248E-04 -0.42675E-07 12212 0.629E-04 0.833E-04
RMM: 9 -0.907077911789E-01 -0.11019E-04 -0.10271E-07 12419 0.230E-04 0.409E-04
RMM: 10 -0.907096289935E-01 -0.18378E-05 -0.84535E-08 12658 0.153E-04 0.195E-04
first order change of Fermi-energy -1.381987220792080E-002
force on displaced ion 58 direction 3 : 1.046 25.690 -30.790
Born effective charge ion 58 direction 3 : -0.327 0.126 0.036
Linear response progress:
Degree of freedom: 175/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126238969748E+00 -0.12624E+00 0.41791E-02 18545 0.381E-01
RMM: 2 -0.105290493410E+00 0.20948E-01 -0.97933E-03 11272 0.107E-01 0.246E-01
RMM: 3 -0.101419241829E+00 0.38713E-02 -0.28551E-03 11560 0.461E-02 0.127E-01
RMM: 4 -0.992913010694E-01 0.21279E-02 -0.43578E-04 11568 0.203E-02 0.568E-02
RMM: 5 -0.983060348652E-01 0.98527E-03 -0.12274E-04 11678 0.103E-02 0.261E-02
RMM: 6 -0.980957025066E-01 0.21033E-03 -0.21654E-05 11694 0.444E-03 0.705E-03
RMM: 7 -0.981381417111E-01 -0.42439E-04 -0.32811E-06 11909 0.145E-03 0.306E-03
RMM: 8 -0.981749271426E-01 -0.36785E-04 -0.22914E-06 12066 0.725E-04 0.117E-03
RMM: 9 -0.981914315185E-01 -0.16504E-04 -0.22221E-06 12118 0.338E-04 0.523E-04
RMM: 10 -0.981919095794E-01 -0.47806E-06 -0.22142E-06 12442 0.206E-04 0.258E-04
first order change of Fermi-energy -4.391034633732804E-003
force on displaced ion 59 direction 1 : -57.220 -2.583 4.100
Born effective charge ion 59 direction 1 : 0.176 -0.016 -0.122
Linear response progress:
Degree of freedom: 176/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114559117637E+00 -0.11456E+00 0.38086E-02 18472 0.359E-01
RMM: 2 -0.100779437702E+00 0.13780E-01 -0.81624E-03 11132 0.971E-02 0.256E-01
RMM: 3 -0.961145447378E-01 0.46649E-02 -0.31983E-03 11461 0.480E-02 0.124E-01
RMM: 4 -0.939416721845E-01 0.21729E-02 -0.43208E-04 11675 0.200E-02 0.529E-02
RMM: 5 -0.930684607792E-01 0.87321E-03 -0.93982E-05 11633 0.931E-03 0.234E-02
RMM: 6 -0.929964412633E-01 0.72020E-04 -0.18255E-05 11761 0.392E-03 0.752E-03
RMM: 7 -0.930904937559E-01 -0.94052E-04 -0.24932E-06 11815 0.143E-03 0.307E-03
RMM: 8 -0.931456597706E-01 -0.55166E-04 -0.14291E-06 12094 0.658E-04 0.100E-03
RMM: 9 -0.931617283896E-01 -0.16069E-04 -0.11706E-06 12241 0.249E-04 0.413E-04
RMM: 10 -0.931635130792E-01 -0.17847E-05 -0.11705E-06 12489 0.149E-04 0.170E-04
first order change of Fermi-energy -2.093386847685785E-002
force on displaced ion 59 direction 2 : -2.583 -42.940 28.188
Born effective charge ion 59 direction 2 : -0.064 -0.105 0.064
Linear response progress:
Degree of freedom: 177/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110180595991E+00 -0.11018E+00 0.40504E-02 18120 0.352E-01
RMM: 2 -0.981051827054E-01 0.12075E-01 -0.76769E-03 11252 0.938E-02 0.239E-01
RMM: 3 -0.943917675688E-01 0.37134E-02 -0.23390E-03 11326 0.424E-02 0.122E-01
RMM: 4 -0.922740601877E-01 0.21177E-02 -0.46250E-04 11492 0.206E-02 0.518E-02
RMM: 5 -0.916413621494E-01 0.63270E-03 -0.10501E-04 11654 0.960E-03 0.259E-02
RMM: 6 -0.915274047253E-01 0.11396E-03 -0.17774E-05 11622 0.420E-03 0.675E-03
RMM: 7 -0.916392976615E-01 -0.11189E-03 -0.18504E-06 11862 0.143E-03 0.288E-03
RMM: 8 -0.916989473950E-01 -0.59650E-04 -0.48725E-07 12006 0.688E-04 0.900E-04
RMM: 9 -0.917106392994E-01 -0.11692E-04 -0.99405E-08 12244 0.258E-04 0.476E-04
RMM: 10 -0.917103491714E-01 0.29013E-06 -0.83589E-08 12387 0.184E-04 0.243E-04
first order change of Fermi-energy 3.977660763592183E-002
force on displaced ion 59 direction 3 : 4.103 28.188 -40.116
Born effective charge ion 59 direction 3 : 0.120 -0.194 -0.291
Linear response progress:
Degree of freedom: 178/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129302023049E+00 -0.12930E+00 0.45632E-02 18771 0.391E-01
RMM: 2 -0.106077476827E+00 0.23225E-01 -0.10415E-02 11241 0.113E-01 0.253E-01
RMM: 3 -0.102103927532E+00 0.39735E-02 -0.26983E-03 11649 0.448E-02 0.131E-01
RMM: 4 -0.995288105943E-01 0.25751E-02 -0.53558E-04 11654 0.210E-02 0.466E-02
RMM: 5 -0.985835202686E-01 0.94529E-03 -0.50369E-05 11895 0.717E-03 0.131E-02
RMM: 6 -0.985600909720E-01 0.23429E-04 -0.71385E-06 12023 0.269E-03 0.601E-03
RMM: 7 -0.985918437492E-01 -0.31753E-04 -0.17068E-06 11942 0.123E-03 0.239E-03
RMM: 8 -0.986184887773E-01 -0.26645E-04 -0.67002E-07 12179 0.632E-04 0.113E-03
RMM: 9 -0.986265950637E-01 -0.81063E-05 -0.33320E-07 12324 0.313E-04 0.490E-04
first order change of Fermi-energy 3.613346319835120E-002
force on displaced ion 60 direction 1 : -62.880 -1.491 3.304
Born effective charge ion 60 direction 1 : 0.212 -0.052 0.022
Linear response progress:
Degree of freedom: 179/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115426584949E+00 -0.11543E+00 0.66669E-02 18329 0.368E-01
RMM: 2 -0.102276098085E+00 0.13150E-01 -0.80387E-03 11160 0.981E-02 0.255E-01
RMM: 3 -0.979113404165E-01 0.43648E-02 -0.31686E-03 11496 0.478E-02 0.127E-01
RMM: 4 -0.957124284529E-01 0.21989E-02 -0.40818E-04 11650 0.194E-02 0.529E-02
RMM: 5 -0.947054506692E-01 0.10070E-02 -0.78740E-05 11611 0.876E-03 0.151E-02
RMM: 6 -0.946842775577E-01 0.21173E-04 -0.74363E-06 11972 0.275E-03 0.604E-03
RMM: 7 -0.948015743474E-01 -0.11730E-03 -0.16093E-06 11845 0.131E-03 0.150E-03
RMM: 8 -0.948302788857E-01 -0.28705E-04 -0.21459E-07 12283 0.436E-04 0.804E-04
RMM: 9 -0.948335388268E-01 -0.32599E-05 -0.97306E-08 12316 0.208E-04 0.397E-04
first order change of Fermi-energy -2.933205015485107E-002
force on displaced ion 60 direction 2 : -1.493 -47.997 26.808
Born effective charge ion 60 direction 2 : 0.073 0.107 -0.318
Linear response progress:
Degree of freedom: 180/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105250243748E+00 -0.10525E+00 0.41913E-02 17501 0.342E-01
RMM: 2 -0.962448520158E-01 0.90054E-02 -0.65271E-03 11077 0.859E-02 0.241E-01
RMM: 3 -0.924502099124E-01 0.37946E-02 -0.25406E-03 11318 0.431E-02 0.120E-01
RMM: 4 -0.905824242495E-01 0.18678E-02 -0.33927E-04 11685 0.177E-02 0.490E-02
RMM: 5 -0.898407901606E-01 0.74163E-03 -0.65690E-05 11510 0.817E-03 0.157E-02
RMM: 6 -0.898762899151E-01 -0.35500E-04 -0.82479E-06 12035 0.282E-03 0.673E-03
RMM: 7 -0.900050746066E-01 -0.12878E-03 -0.16494E-06 11796 0.133E-03 0.286E-03
RMM: 8 -0.900605022606E-01 -0.55428E-04 -0.46446E-07 12181 0.641E-04 0.800E-04
RMM: 9 -0.900727687837E-01 -0.12267E-04 -0.56642E-08 12506 0.219E-04 0.356E-04
RMM: 10 -0.900749371071E-01 -0.21683E-05 -0.39711E-08 12875 0.157E-04 0.158E-04
first order change of Fermi-energy 2.521582506789244E-002
force on displaced ion 60 direction 3 : 3.304 26.807 -34.436
Born effective charge ion 60 direction 3 : -0.000 -0.407 0.431
Linear response progress:
Degree of freedom: 181/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129600857408E+00 -0.12960E+00 0.55733E-02 18579 0.397E-01
RMM: 2 -0.107829399368E+00 0.21771E-01 -0.10482E-02 11282 0.112E-01 0.263E-01
RMM: 3 -0.103367265823E+00 0.44621E-02 -0.29043E-03 11453 0.465E-02 0.133E-01
RMM: 4 -0.100500048510E+00 0.28672E-02 -0.62772E-04 11517 0.223E-02 0.468E-02
RMM: 5 -0.995382777291E-01 0.96177E-03 -0.71642E-05 11746 0.837E-03 0.184E-02
RMM: 6 -0.994773716151E-01 0.60906E-04 -0.12153E-05 11845 0.337E-03 0.696E-03
RMM: 7 -0.995200880504E-01 -0.42716E-04 -0.19551E-06 11847 0.141E-03 0.242E-03
RMM: 8 -0.995506648636E-01 -0.30577E-04 -0.55594E-07 12252 0.660E-04 0.972E-04
RMM: 9 -0.995567965197E-01 -0.61317E-05 -0.17000E-07 12446 0.281E-04 0.506E-04
first order change of Fermi-energy 5.017261308075671E-002
force on displaced ion 61 direction 1 : -66.069 8.211 1.282
Born effective charge ion 61 direction 1 : 0.119 -0.336 0.270
Linear response progress:
Degree of freedom: 182/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112754084863E+00 -0.11275E+00 0.41098E-02 17627 0.360E-01
RMM: 2 -0.100731077725E+00 0.12023E-01 -0.75021E-03 10958 0.922E-02 0.251E-01
RMM: 3 -0.962893248789E-01 0.44418E-02 -0.30310E-03 11101 0.465E-02 0.124E-01
RMM: 4 -0.941130171304E-01 0.21763E-02 -0.41146E-04 11421 0.198E-02 0.514E-02
RMM: 5 -0.932607226651E-01 0.85229E-03 -0.84144E-05 11486 0.895E-03 0.195E-02
RMM: 6 -0.932003181237E-01 0.60405E-04 -0.12912E-05 11823 0.333E-03 0.716E-03
RMM: 7 -0.932897406739E-01 -0.89423E-04 -0.20371E-06 11886 0.140E-03 0.351E-03
RMM: 8 -0.933545719036E-01 -0.64831E-04 -0.73499E-07 12021 0.778E-04 0.747E-04
RMM: 9 -0.933642393425E-01 -0.96674E-05 -0.19596E-07 12546 0.243E-04 0.358E-04
first order change of Fermi-energy 4.193040754880695E-002
force on displaced ion 61 direction 2 : 8.210 -42.091 27.664
Born effective charge ion 61 direction 2 : -0.019 -0.223 0.178
Linear response progress:
Degree of freedom: 183/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110510863111E+00 -0.11051E+00 0.45172E-02 17645 0.356E-01
RMM: 2 -0.993131755209E-01 0.11198E-01 -0.75892E-03 11123 0.918E-02 0.237E-01
RMM: 3 -0.953860048997E-01 0.39272E-02 -0.27004E-03 11437 0.442E-02 0.119E-01
RMM: 4 -0.933483967371E-01 0.20376E-02 -0.37141E-04 11585 0.187E-02 0.486E-02
RMM: 5 -0.925449077590E-01 0.80349E-03 -0.69299E-05 11646 0.823E-03 0.155E-02
RMM: 6 -0.925425836149E-01 0.23241E-05 -0.84814E-06 11931 0.279E-03 0.637E-03
first order change of Fermi-energy -4.698160425331555E-002
force on displaced ion 61 direction 3 : 1.266 27.852 -38.976
Born effective charge ion 61 direction 3 : -0.228 0.330 -0.662
Linear response progress:
Degree of freedom: 184/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129600361205E+00 -0.12960E+00 0.93988E-02 19025 0.419E-01
RMM: 2 -0.108929275523E+00 0.20671E-01 -0.11136E-02 11129 0.123E-01 0.268E-01
RMM: 3 -0.103844101484E+00 0.50852E-02 -0.41908E-03 11265 0.562E-02 0.134E-01
RMM: 4 -0.101738419864E+00 0.21057E-02 -0.41821E-04 11470 0.213E-02 0.664E-02
RMM: 5 -0.100522598849E+00 0.12158E-02 -0.14754E-04 11567 0.118E-02 0.312E-02
RMM: 6 -0.100167457216E+00 0.35514E-03 -0.32433E-05 11485 0.529E-03 0.778E-03
RMM: 7 -0.100196776161E+00 -0.29319E-04 -0.23363E-06 11812 0.161E-03 0.384E-03
RMM: 8 -0.100245684185E+00 -0.48908E-04 -0.89745E-07 11926 0.963E-04 0.888E-04
RMM: 9 -0.100254291745E+00 -0.86076E-05 -0.68168E-08 12490 0.256E-04 0.484E-04
first order change of Fermi-energy -9.169359353426998E-002
force on displaced ion 62 direction 1 : -58.379 1.539 -0.968
Born effective charge ion 62 direction 1 : -0.285 0.267 -0.160
Linear response progress:
Degree of freedom: 185/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.992789617723E-01 -0.99279E-01 0.38284E-02 17112 0.345E-01
RMM: 2 -0.926097724300E-01 0.66692E-02 -0.67397E-03 11254 0.878E-02 0.188E-01
RMM: 3 -0.902965459965E-01 0.23132E-02 -0.10825E-03 11259 0.309E-02 0.100E-01
RMM: 4 -0.885786765799E-01 0.17179E-02 -0.30084E-04 11348 0.171E-02 0.310E-02
RMM: 5 -0.882952904571E-01 0.28339E-03 -0.30821E-05 11647 0.574E-03 0.129E-02
RMM: 6 -0.883718387622E-01 -0.76548E-04 -0.56118E-06 11953 0.223E-03 0.578E-03
RMM: 7 -0.885120714348E-01 -0.14023E-03 -0.16484E-06 11717 0.130E-03 0.190E-03
RMM: 8 -0.885446058408E-01 -0.32534E-04 -0.25584E-07 12254 0.470E-04 0.672E-04
RMM: 9 -0.885494694305E-01 -0.48636E-05 -0.89893E-08 12371 0.220E-04 0.303E-04
first order change of Fermi-energy 1.374262183200248E-002
force on displaced ion 62 direction 2 : 1.541 -29.220 18.945
Born effective charge ion 62 direction 2 : 0.025 0.024 -0.533
Linear response progress:
Degree of freedom: 186/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114850568847E+00 -0.11485E+00 0.67057E-02 18743 0.392E-01
RMM: 2 -0.998995435389E-01 0.14951E-01 -0.86129E-03 11184 0.109E-01 0.231E-01
RMM: 3 -0.962512578165E-01 0.36483E-02 -0.24584E-03 11505 0.444E-02 0.118E-01
RMM: 4 -0.943031357749E-01 0.19481E-02 -0.33202E-04 11656 0.184E-02 0.481E-02
RMM: 5 -0.933993515120E-01 0.90378E-03 -0.65755E-05 11594 0.833E-03 0.139E-02
RMM: 6 -0.934102736939E-01 -0.10922E-04 -0.73723E-06 11984 0.271E-03 0.647E-03
RMM: 7 -0.935033377637E-01 -0.93064E-04 -0.18017E-06 11778 0.139E-03 0.265E-03
RMM: 8 -0.935374843494E-01 -0.34147E-04 -0.31789E-07 12205 0.611E-04 0.984E-04
RMM: 9 -0.935490096591E-01 -0.11525E-04 -0.39955E-08 12190 0.285E-04 0.449E-04
RMM: 10 -0.935476051533E-01 0.14045E-05 -0.41322E-08 12511 0.193E-04 0.204E-04
first order change of Fermi-energy -6.239559430043506E-003
force on displaced ion 62 direction 3 : -0.969 18.949 -42.030
Born effective charge ion 62 direction 3 : 0.057 -0.234 0.911
Linear response progress:
Degree of freedom: 187/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105772251453E+00 -0.10577E+00 0.20014E-01 19486 0.445E-01
RMM: 2 -0.910232742674E-01 0.14749E-01 -0.12740E-02 11598 0.131E-01 0.230E-01
RMM: 3 -0.895509529301E-01 0.14723E-02 -0.18587E-03 11670 0.387E-02 0.136E-01
RMM: 4 -0.891579722608E-01 0.39298E-03 -0.63914E-04 11777 0.242E-02 0.779E-02
RMM: 5 -0.884531533213E-01 0.70482E-03 -0.20097E-04 11831 0.111E-02 0.275E-02
RMM: 6 -0.883453473871E-01 0.10781E-03 -0.10390E-04 11819 0.542E-03 0.843E-03
RMM: 7 -0.883906953406E-01 -0.45348E-04 -0.89453E-05 12248 0.157E-03 0.481E-03
RMM: 8 -0.884447138323E-01 -0.54018E-04 -0.83918E-05 11932 0.127E-03 0.160E-03
RMM: 9 -0.884525595873E-01 -0.78458E-05 -0.84197E-05 12490 0.557E-04 0.816E-04
first order change of Fermi-energy 0.280216805233557
force on displaced ion 63 direction 1 : -30.163 5.131 0.810
Born effective charge ion 63 direction 1 : 2.258 -0.785 0.215
Linear response progress:
Degree of freedom: 188/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124071770022E+00 -0.12407E+00 0.91133E-02 19745 0.435E-01
RMM: 2 -0.998779098114E-01 0.24194E-01 -0.14985E-02 11710 0.133E-01 0.258E-01
RMM: 3 -0.974576819466E-01 0.24202E-02 -0.32271E-03 11629 0.506E-02 0.138E-01
RMM: 4 -0.963329440041E-01 0.11247E-02 -0.10849E-03 11880 0.173E-02 0.760E-02
RMM: 5 -0.955969400081E-01 0.73600E-03 -0.95659E-04 11699 0.137E-02 0.307E-02
RMM: 6 -0.952418741846E-01 0.35507E-03 -0.92752E-04 11846 0.492E-03 0.891E-03
RMM: 7 -0.952997310353E-01 -0.57857E-04 -0.99941E-04 12049 0.179E-03 0.480E-03
RMM: 8 -0.953473312738E-01 -0.47600E-04 -0.10134E-03 12020 0.129E-03 0.142E-03
RMM: 9 -0.953320262265E-01 0.15305E-04 -0.91160E-04 12358 0.545E-04 0.787E-04
RMM: 10 -0.953173667660E-01 0.14659E-04 -0.66260E-04 12416 0.382E-04 0.512E-04
RMM: 11 -0.953153727096E-01 0.19941E-05 -0.65135E-04 12764 0.272E-04 0.227E-04
RMM: 12 -0.953136632179E-01 0.17095E-05 -0.65351E-04 13230 0.205E-04 0.102E-04
RMM: 13 -0.953133802760E-01 0.28294E-06 -0.65186E-04 14186 0.178E-04 0.538E-05
RMM: 14 -0.953136045890E-01 -0.22431E-06 -0.65270E-04 14415 0.170E-04 0.269E-05
RMM: 15 -0.953137953719E-01 -0.19078E-06 -0.65267E-04 15001 0.167E-04 0.127E-05
first order change of Fermi-energy -9.319546937680556E-003
force on displaced ion 63 direction 2 : 5.129 -54.916 11.951
Born effective charge ion 63 direction 2 : -0.296 1.442 -1.338
Linear response progress:
Degree of freedom: 189/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.873187314252E-01 -0.87319E-01 0.18132E-02 17116 0.326E-01
RMM: 2 -0.818928237395E-01 0.54259E-02 -0.63016E-03 11461 0.836E-02 0.179E-01
RMM: 3 -0.814218295226E-01 0.47099E-03 -0.73497E-04 11726 0.268E-02 0.102E-01
RMM: 4 -0.811418072558E-01 0.28002E-03 -0.16129E-04 11843 0.135E-02 0.456E-02
RMM: 5 -0.809998893603E-01 0.14192E-03 -0.54692E-05 11687 0.709E-03 0.180E-02
RMM: 6 -0.810850168942E-01 -0.85128E-04 -0.91477E-06 11919 0.304E-03 0.522E-03
RMM: 7 -0.812298726439E-01 -0.14486E-03 -0.12953E-06 12097 0.116E-03 0.251E-03
RMM: 8 -0.813007706938E-01 -0.70898E-04 -0.48455E-07 12148 0.660E-04 0.908E-04
RMM: 9 -0.813046599755E-01 -0.38893E-05 -0.13490E-07 12406 0.274E-04 0.517E-04
first order change of Fermi-energy -1.186808242886750E-002
force on displaced ion 63 direction 3 : 0.813 11.943 -23.034
Born effective charge ion 63 direction 3 : -0.021 -0.678 0.936
Linear response progress:
Degree of freedom: 190/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111422749733E+00 -0.11142E+00 0.29313E-01 19437 0.460E-01
RMM: 2 -0.998826313766E-01 0.11540E-01 -0.14344E-02 11542 0.129E-01 0.262E-01
RMM: 3 -0.978449803058E-01 0.20377E-02 -0.20592E-03 11493 0.429E-02 0.152E-01
RMM: 4 -0.968330909841E-01 0.10119E-02 -0.69330E-04 11742 0.249E-02 0.890E-02
RMM: 5 -0.957864367441E-01 0.10467E-02 -0.20318E-04 11720 0.135E-02 0.282E-02
RMM: 6 -0.955458265672E-01 0.24061E-03 -0.27800E-05 11786 0.566E-03 0.910E-03
RMM: 7 -0.956031078366E-01 -0.57281E-04 -0.43455E-06 12191 0.176E-03 0.542E-03
RMM: 8 -0.956436648921E-01 -0.40557E-04 -0.28973E-06 11935 0.149E-03 0.181E-03
RMM: 9 -0.956417855754E-01 0.18793E-05 -0.97639E-07 12332 0.607E-04 0.925E-04
first order change of Fermi-energy -0.161185293488586
force on displaced ion 64 direction 1 : -48.453 11.539 3.514
Born effective charge ion 64 direction 1 : 1.655 0.133 0.140
Linear response progress:
Degree of freedom: 191/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112552488923E+00 -0.11255E+00 0.75704E-02 19614 0.413E-01
RMM: 2 -0.922157916581E-01 0.20337E-01 -0.12509E-02 11615 0.126E-01 0.213E-01
RMM: 3 -0.911324955341E-01 0.10833E-02 -0.17570E-03 11816 0.392E-02 0.123E-01
RMM: 4 -0.907711541554E-01 0.36134E-03 -0.37914E-04 11833 0.193E-02 0.717E-02
RMM: 5 -0.902739832939E-01 0.49717E-03 -0.16278E-04 11696 0.111E-02 0.262E-02
RMM: 6 -0.901670138175E-01 0.10697E-03 -0.71070E-05 11870 0.454E-03 0.768E-03
RMM: 7 -0.902008094341E-01 -0.33796E-04 -0.68498E-05 12184 0.140E-03 0.422E-03
RMM: 8 -0.902667643577E-01 -0.65955E-04 -0.90106E-05 11928 0.103E-03 0.124E-03
RMM: 9 -0.902723692030E-01 -0.56048E-05 -0.50827E-05 12487 0.463E-04 0.687E-04
first order change of Fermi-energy -0.211037645262313
force on displaced ion 64 direction 2 : 11.545 -42.029 5.216
Born effective charge ion 64 direction 2 : -0.344 1.032 -0.280
Linear response progress:
Degree of freedom: 192/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.870771945844E-01 -0.87077E-01 0.44113E-02 17869 0.341E-01
RMM: 2 -0.810744773089E-01 0.60027E-02 -0.68138E-03 11461 0.881E-02 0.181E-01
RMM: 3 -0.808344741915E-01 0.24000E-03 -0.54558E-04 11632 0.244E-02 0.105E-01
RMM: 4 -0.805325210658E-01 0.30195E-03 -0.20513E-04 11688 0.155E-02 0.423E-02
RMM: 5 -0.804546013261E-01 0.77920E-04 -0.58331E-05 11845 0.703E-03 0.156E-02
RMM: 6 -0.805626486732E-01 -0.10805E-03 -0.63662E-06 11862 0.270E-03 0.529E-03
RMM: 7 -0.807183102746E-01 -0.15566E-03 -0.15380E-06 12030 0.133E-03 0.176E-03
RMM: 8 -0.807543285968E-01 -0.36018E-04 -0.31718E-07 12189 0.531E-04 0.923E-04
RMM: 9 -0.807541039651E-01 0.22463E-06 -0.13767E-07 12387 0.272E-04 0.559E-04
first order change of Fermi-energy 0.125833632066685
force on displaced ion 64 direction 3 : 3.521 5.226 -22.644
Born effective charge ion 64 direction 3 : -0.124 -0.473 0.465
Linear response progress:
Degree of freedom: 193/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122340181926E+00 -0.12234E+00 0.73933E-02 18794 0.396E-01
RMM: 2 -0.104444669512E+00 0.17896E-01 -0.99034E-03 11253 0.114E-01 0.242E-01
RMM: 3 -0.100161700819E+00 0.42830E-02 -0.34041E-03 11382 0.503E-02 0.121E-01
RMM: 4 -0.982934891607E-01 0.18682E-02 -0.32412E-04 11635 0.186E-02 0.566E-02
RMM: 5 -0.971325298822E-01 0.11610E-02 -0.96549E-05 11484 0.993E-03 0.170E-02
RMM: 6 -0.970218369164E-01 0.11069E-03 -0.10043E-05 11898 0.333E-03 0.591E-03
RMM: 7 -0.970986757742E-01 -0.76839E-04 -0.17256E-06 11882 0.139E-03 0.266E-03
RMM: 8 -0.971270782533E-01 -0.28402E-04 -0.41619E-07 12110 0.625E-04 0.869E-04
RMM: 9 -0.971339709716E-01 -0.68927E-05 -0.11250E-07 12168 0.219E-04 0.413E-04
first order change of Fermi-energy 2.995190921423196E-002
force on displaced ion 65 direction 1 : -49.101 -10.352 -0.595
Born effective charge ion 65 direction 1 : -0.192 0.024 -0.178
Linear response progress:
Degree of freedom: 194/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.990989152335E-01 -0.99099E-01 0.33396E-02 17347 0.346E-01
RMM: 2 -0.925257570633E-01 0.65732E-02 -0.65648E-03 11211 0.874E-02 0.200E-01
RMM: 3 -0.897395466776E-01 0.27862E-02 -0.14985E-03 11655 0.352E-02 0.102E-01
RMM: 4 -0.880560168680E-01 0.16835E-02 -0.25583E-04 11624 0.158E-02 0.358E-02
RMM: 5 -0.875903089238E-01 0.46571E-03 -0.30645E-05 11743 0.574E-03 0.913E-03
RMM: 6 -0.877162151783E-01 -0.12591E-03 -0.34122E-06 12049 0.197E-03 0.507E-03
RMM: 7 -0.878201193779E-01 -0.10390E-03 -0.98144E-07 11809 0.105E-03 0.126E-03
RMM: 8 -0.878495969278E-01 -0.29478E-04 -0.13400E-07 12318 0.350E-04 0.517E-04
RMM: 9 -0.878522975233E-01 -0.27006E-05 -0.71458E-08 12642 0.161E-04 0.274E-04
first order change of Fermi-energy 1.069238693118812E-003
force on displaced ion 65 direction 2 : -10.352 -25.800 14.148
Born effective charge ion 65 direction 2 : -0.148 0.170 -0.361
Linear response progress:
Degree of freedom: 195/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118439791913E+00 -0.11844E+00 0.64428E-02 18741 0.390E-01
RMM: 2 -0.101533724044E+00 0.16906E-01 -0.91878E-03 11309 0.110E-01 0.224E-01
RMM: 3 -0.979822309432E-01 0.35515E-02 -0.25053E-03 11550 0.444E-02 0.114E-01
RMM: 4 -0.961048216414E-01 0.18774E-02 -0.34190E-04 11603 0.184E-02 0.486E-02
RMM: 5 -0.951862622248E-01 0.91856E-03 -0.72739E-05 11669 0.852E-03 0.153E-02
RMM: 6 -0.951462511276E-01 0.40011E-04 -0.85572E-06 11938 0.289E-03 0.622E-03
RMM: 7 -0.952197395558E-01 -0.73488E-04 -0.16646E-06 11870 0.134E-03 0.260E-03
RMM: 8 -0.952518482415E-01 -0.32109E-04 -0.32798E-07 12156 0.618E-04 0.973E-04
RMM: 9 -0.952648780427E-01 -0.13030E-04 -0.24422E-08 12083 0.285E-04 0.425E-04
RMM: 10 -0.952654816199E-01 -0.60358E-06 0.47621E-08 12626 0.173E-04 0.260E-04
first order change of Fermi-energy 7.352826521223044E-003
force on displaced ion 65 direction 3 : -0.595 14.147 -47.340
Born effective charge ion 65 direction 3 : 0.085 -0.286 -0.019
Linear response progress:
Degree of freedom: 196/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125039157437E+00 -0.12504E+00 0.98285E-03 18260 0.370E-01
RMM: 2 -0.102969009266E+00 0.22070E-01 -0.95373E-03 11381 0.104E-01 0.236E-01
RMM: 3 -0.995632742904E-01 0.34057E-02 -0.22074E-03 11491 0.408E-02 0.122E-01
RMM: 4 -0.972462210928E-01 0.23171E-02 -0.45606E-04 11526 0.194E-02 0.432E-02
RMM: 5 -0.964370363677E-01 0.80918E-03 -0.52052E-05 11677 0.717E-03 0.136E-02
RMM: 6 -0.964151529252E-01 0.21883E-04 -0.72102E-06 11944 0.271E-03 0.590E-03
RMM: 7 -0.964664531984E-01 -0.51300E-04 -0.16481E-06 11916 0.125E-03 0.237E-03
RMM: 8 -0.964924225980E-01 -0.25969E-04 -0.39592E-07 12149 0.588E-04 0.108E-03
RMM: 9 -0.965043469178E-01 -0.11924E-04 -0.12546E-07 12084 0.308E-04 0.428E-04
RMM: 10 -0.965044138984E-01 -0.66981E-07 -0.14891E-07 12597 0.179E-04 0.251E-04
first order change of Fermi-energy -1.800506820104353E-003
force on displaced ion 66 direction 1 : -54.054 -12.830 3.641
Born effective charge ion 66 direction 1 : 0.161 0.094 0.038
Linear response progress:
Degree of freedom: 197/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.917719643467E-01 -0.91772E-01 0.65916E-04 15053 0.298E-01
RMM: 2 -0.876720379958E-01 0.40999E-02 -0.48983E-03 11318 0.666E-02 0.180E-01
RMM: 3 -0.856579015911E-01 0.20141E-02 -0.57820E-04 11445 0.232E-02 0.969E-02
RMM: 4 -0.837095164336E-01 0.19484E-02 -0.39165E-04 11362 0.179E-02 0.192E-02
RMM: 5 -0.839404317965E-01 -0.23092E-03 -0.18100E-05 12058 0.442E-03 0.112E-02
RMM: 6 -0.841473416077E-01 -0.20691E-03 -0.41462E-06 11854 0.201E-03 0.335E-03
RMM: 7 -0.842478868574E-01 -0.10055E-03 -0.47969E-07 11979 0.706E-04 0.802E-04
RMM: 8 -0.842685454293E-01 -0.20659E-04 -0.10258E-07 12483 0.257E-04 0.375E-04
RMM: 9 -0.842699059064E-01 -0.13605E-05 -0.62512E-08 12640 0.140E-04 0.225E-04
first order change of Fermi-energy 1.533160043651893E-002
force on displaced ion 66 direction 2 : -12.833 -20.711 11.039
Born effective charge ion 66 direction 2 : 0.030 -0.190 0.001
Linear response progress:
Degree of freedom: 198/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128030015673E+00 -0.12803E+00 0.52691E-02 18994 0.396E-01
RMM: 2 -0.106013434366E+00 0.22017E-01 -0.10924E-02 11309 0.116E-01 0.257E-01
RMM: 3 -0.101238109674E+00 0.47753E-02 -0.36358E-03 11545 0.521E-02 0.129E-01
RMM: 4 -0.988223134369E-01 0.24158E-02 -0.56183E-04 11682 0.221E-02 0.547E-02
RMM: 5 -0.978216802180E-01 0.10006E-02 -0.93816E-05 11606 0.971E-03 0.215E-02
RMM: 6 -0.976749934817E-01 0.14669E-03 -0.32821E-05 11898 0.393E-03 0.664E-03
RMM: 7 -0.977158443756E-01 -0.40851E-04 -0.10028E-05 11965 0.136E-03 0.323E-03
RMM: 8 -0.977542472764E-01 -0.38403E-04 -0.13119E-05 12071 0.721E-04 0.976E-04
RMM: 9 -0.977691801527E-01 -0.14933E-04 -0.10676E-05 12297 0.282E-04 0.432E-04
RMM: 10 -0.977698236231E-01 -0.64347E-06 -0.11212E-05 12547 0.171E-04 0.256E-04
first order change of Fermi-energy -3.513947052089517E-002
force on displaced ion 66 direction 3 : 3.642 11.036 -55.254
Born effective charge ion 66 direction 3 : -0.012 0.084 0.073
Linear response progress:
Degree of freedom: 199/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125782344602E+00 -0.12578E+00 0.25072E-02 18916 0.398E-01
RMM: 2 -0.104628238393E+00 0.21154E-01 -0.12140E-02 11339 0.123E-01 0.234E-01
RMM: 3 -0.100599613731E+00 0.40286E-02 -0.26575E-03 11579 0.471E-02 0.120E-01
RMM: 4 -0.983237724872E-01 0.22758E-02 -0.54152E-04 11784 0.224E-02 0.504E-02
RMM: 5 -0.975431998805E-01 0.78057E-03 -0.87308E-05 11657 0.917E-03 0.210E-02
RMM: 6 -0.973880672172E-01 0.15513E-03 -0.14855E-05 11863 0.379E-03 0.695E-03
RMM: 7 -0.974239692707E-01 -0.35902E-04 -0.18273E-06 12026 0.143E-03 0.326E-03
RMM: 8 -0.974625329081E-01 -0.38564E-04 -0.42376E-07 11990 0.689E-04 0.115E-03
RMM: 9 -0.974870260275E-01 -0.24493E-04 -0.13212E-07 12090 0.344E-04 0.425E-04
RMM: 10 -0.974881482611E-01 -0.11222E-05 -0.10705E-07 12634 0.156E-04 0.274E-04
first order change of Fermi-energy 1.409214563879990E-002
force on displaced ion 67 direction 1 : -47.722 -11.400 -8.229
Born effective charge ion 67 direction 1 : -0.308 0.015 -0.128
Linear response progress:
Degree of freedom: 200/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.985360331082E-01 -0.98536E-01 0.20157E-03 16448 0.332E-01
RMM: 2 -0.930690622885E-01 0.54670E-02 -0.58815E-03 11366 0.815E-02 0.202E-01
RMM: 3 -0.901490020516E-01 0.29201E-02 -0.10505E-03 11816 0.311E-02 0.103E-01
RMM: 4 -0.879594303488E-01 0.21896E-02 -0.38995E-04 11558 0.193E-02 0.271E-02
RMM: 5 -0.878439380137E-01 0.11549E-03 -0.29646E-05 12116 0.562E-03 0.134E-02
RMM: 6 -0.879446233993E-01 -0.10069E-03 -0.57946E-06 11875 0.233E-03 0.565E-03
RMM: 7 -0.880957239870E-01 -0.15110E-03 -0.13418E-06 11859 0.121E-03 0.143E-03
RMM: 8 -0.881169044811E-01 -0.21180E-04 -0.13588E-07 12263 0.368E-04 0.608E-04
RMM: 9 -0.881218304391E-01 -0.49260E-05 -0.41216E-08 12330 0.182E-04 0.259E-04
first order change of Fermi-energy -4.663390324144423E-003
force on displaced ion 67 direction 2 : -11.402 -18.301 4.950
Born effective charge ion 67 direction 2 : -0.056 -0.033 -0.023
Linear response progress:
Degree of freedom: 201/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143434353372E+00 -0.14343E+00 0.42280E-02 19602 0.439E-01
RMM: 2 -0.113622224532E+00 0.29812E-01 -0.15177E-02 11322 0.143E-01 0.304E-01
RMM: 3 -0.107021146105E+00 0.66011E-02 -0.65522E-03 11356 0.693E-02 0.149E-01
RMM: 4 -0.104748013998E+00 0.22731E-02 -0.59772E-04 11705 0.253E-02 0.760E-02
RMM: 5 -0.103207237719E+00 0.15408E-02 -0.18237E-04 11623 0.131E-02 0.281E-02
RMM: 6 -0.102721238586E+00 0.48600E-03 -0.24699E-05 11856 0.487E-03 0.779E-03
RMM: 7 -0.102757942595E+00 -0.36704E-04 -0.58269E-06 12120 0.167E-03 0.413E-03
RMM: 8 -0.102788101902E+00 -0.30159E-04 -0.42869E-06 11897 0.849E-04 0.138E-03
RMM: 9 -0.102807520640E+00 -0.19419E-04 -0.44293E-06 12104 0.368E-04 0.474E-04
RMM: 10 -0.102809280318E+00 -0.17597E-05 -0.50767E-06 12511 0.178E-04 0.216E-04
first order change of Fermi-energy 6.615944486842995E-003
force on displaced ion 67 direction 3 : -8.229 4.949 -73.530
Born effective charge ion 67 direction 3 : -0.330 0.020 -0.489
Linear response progress:
Degree of freedom: 202/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122252547351E+00 -0.12225E+00 0.47037E-02 18074 0.378E-01
RMM: 2 -0.104009348415E+00 0.18243E-01 -0.96379E-03 11287 0.104E-01 0.246E-01
RMM: 3 -0.100069968611E+00 0.39394E-02 -0.25597E-03 11232 0.432E-02 0.125E-01
RMM: 4 -0.975235769441E-01 0.25464E-02 -0.52282E-04 11452 0.206E-02 0.441E-02
RMM: 5 -0.967175988046E-01 0.80598E-03 -0.64458E-05 11683 0.793E-03 0.178E-02
RMM: 6 -0.966792461644E-01 0.38353E-04 -0.11265E-05 11891 0.324E-03 0.634E-03
RMM: 7 -0.967535275251E-01 -0.74281E-04 -0.20783E-06 11798 0.137E-03 0.218E-03
RMM: 8 -0.967843562416E-01 -0.30829E-04 -0.54709E-07 12172 0.591E-04 0.966E-04
RMM: 9 -0.967920030588E-01 -0.76468E-05 -0.28174E-07 12172 0.282E-04 0.510E-04
first order change of Fermi-energy -2.069041724490628E-002
force on displaced ion 68 direction 1 : -55.622 -17.381 -9.583
Born effective charge ion 68 direction 1 : 0.047 0.042 0.194
Linear response progress:
Degree of freedom: 203/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.969254850343E-01 -0.96925E-01 0.18911E-02 15739 0.318E-01
RMM: 2 -0.923212469453E-01 0.46042E-02 -0.57613E-03 11105 0.748E-02 0.204E-01
RMM: 3 -0.894699345522E-01 0.28513E-02 -0.12974E-03 11581 0.320E-02 0.105E-01
RMM: 4 -0.875071827813E-01 0.19628E-02 -0.36011E-04 11423 0.176E-02 0.316E-02
RMM: 5 -0.872554212784E-01 0.25176E-03 -0.32382E-05 11883 0.572E-03 0.129E-02
RMM: 6 -0.873635951066E-01 -0.10817E-03 -0.60063E-06 11955 0.221E-03 0.590E-03
RMM: 7 -0.875410758488E-01 -0.17748E-03 -0.22477E-06 11672 0.122E-03 0.156E-03
RMM: 8 -0.875704840414E-01 -0.29408E-04 -0.11909E-06 12301 0.399E-04 0.574E-04
RMM: 9 -0.875753883161E-01 -0.49043E-05 -0.11567E-06 12447 0.186E-04 0.269E-04
first order change of Fermi-energy -5.709676849874334E-003
force on displaced ion 68 direction 2 : -17.385 -20.896 7.047
Born effective charge ion 68 direction 2 : 0.136 -0.296 0.505
Linear response progress:
Degree of freedom: 204/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134442509331E+00 -0.13444E+00 0.65796E-02 18774 0.403E-01
RMM: 2 -0.111048727710E+00 0.23394E-01 -0.10988E-02 11154 0.115E-01 0.292E-01
RMM: 3 -0.105199245629E+00 0.58495E-02 -0.50803E-03 11393 0.577E-02 0.142E-01
RMM: 4 -0.102553595805E+00 0.26456E-02 -0.51878E-04 11576 0.221E-02 0.628E-02
RMM: 5 -0.101149651008E+00 0.14039E-02 -0.12588E-04 11462 0.109E-02 0.196E-02
RMM: 6 -0.100992931755E+00 0.15672E-03 -0.13682E-05 11957 0.358E-03 0.675E-03
RMM: 7 -0.101050005180E+00 -0.57073E-04 -0.21668E-06 11846 0.149E-03 0.315E-03
RMM: 8 -0.101079931181E+00 -0.29926E-04 -0.59929E-07 12013 0.763E-04 0.995E-04
RMM: 9 -0.101086167928E+00 -0.62367E-05 -0.10046E-07 12188 0.283E-04 0.517E-04
first order change of Fermi-energy 5.891975322847021E-003
force on displaced ion 68 direction 3 : -9.586 7.044 -71.117
Born effective charge ion 68 direction 3 : 0.055 0.126 -0.155
Linear response progress:
Degree of freedom: 205/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122860805031E+00 -0.12286E+00 0.50122E-02 18696 0.368E-01
RMM: 2 -0.103695705926E+00 0.19165E-01 -0.96076E-03 11387 0.103E-01 0.246E-01
RMM: 3 -0.999362623819E-01 0.37594E-02 -0.26987E-03 11553 0.435E-02 0.127E-01
RMM: 4 -0.975909289280E-01 0.23453E-02 -0.47220E-04 11578 0.198E-02 0.465E-02
RMM: 5 -0.967167812150E-01 0.87415E-03 -0.51247E-05 11652 0.722E-03 0.138E-02
RMM: 6 -0.967074939093E-01 0.92873E-05 -0.87733E-06 12032 0.286E-03 0.668E-03
first order change of Fermi-energy -3.470550156614571E-002
force on displaced ion 69 direction 1 : -55.485 -12.181 -3.948
Born effective charge ion 69 direction 1 : 0.234 0.167 -0.141
Linear response progress:
Degree of freedom: 206/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.930458552963E-01 -0.93046E-01 -0.51331E-04 14902 0.298E-01
RMM: 2 -0.889515511330E-01 0.40943E-02 -0.48014E-03 11225 0.654E-02 0.190E-01
RMM: 3 -0.866776146425E-01 0.22739E-02 -0.77103E-04 11529 0.254E-02 0.101E-01
RMM: 4 -0.848069831486E-01 0.18706E-02 -0.35452E-04 11272 0.173E-02 0.227E-02
RMM: 5 -0.848613632335E-01 -0.54380E-04 -0.14454E-05 12079 0.420E-03 0.960E-03
RMM: 6 -0.850595413531E-01 -0.19818E-03 -0.35002E-06 11915 0.186E-03 0.498E-03
RMM: 7 -0.851981889776E-01 -0.13865E-03 -0.12359E-06 11696 0.109E-03 0.112E-03
RMM: 8 -0.852101973687E-01 -0.12008E-04 -0.10923E-07 12227 0.327E-04 0.538E-04
RMM: 9 -0.852141218710E-01 -0.39245E-05 -0.49218E-08 12325 0.182E-04 0.225E-04
first order change of Fermi-energy -7.309993931214898E-003
force on displaced ion 69 direction 2 : -12.073 -17.953 7.805
Born effective charge ion 69 direction 2 : 0.026 -0.047 -0.136
Linear response progress:
Degree of freedom: 207/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137067630742E+00 -0.13707E+00 0.63608E-02 18892 0.410E-01
RMM: 2 -0.112015104211E+00 0.25053E-01 -0.11075E-02 11228 0.117E-01 0.304E-01
RMM: 3 -0.105621819445E+00 0.63933E-02 -0.60774E-03 11465 0.633E-02 0.147E-01
RMM: 4 -0.103070003344E+00 0.25518E-02 -0.52122E-04 11628 0.226E-02 0.697E-02
RMM: 5 -0.101591129288E+00 0.14789E-02 -0.17239E-04 11491 0.126E-02 0.284E-02
RMM: 6 -0.101319748997E+00 0.27138E-03 -0.29287E-05 11842 0.501E-03 0.766E-03
RMM: 7 -0.101371124062E+00 -0.51375E-04 -0.23864E-06 11882 0.160E-03 0.356E-03
RMM: 8 -0.101411205005E+00 -0.40081E-04 -0.80228E-07 11911 0.864E-04 0.107E-03
RMM: 9 -0.101418490790E+00 -0.72858E-05 -0.10298E-07 12153 0.281E-04 0.546E-04
first order change of Fermi-energy -2.989432313087459E-002
force on displaced ion 69 direction 3 : -3.980 7.803 -69.769
Born effective charge ion 69 direction 3 : -0.202 -0.122 0.217
Linear response progress:
Degree of freedom: 208/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133272363188E+00 -0.13327E+00 0.39233E-02 19566 0.410E-01
RMM: 2 -0.108800577430E+00 0.24472E-01 -0.12747E-02 11277 0.128E-01 0.266E-01
RMM: 3 -0.103764598620E+00 0.50360E-02 -0.38009E-03 11651 0.537E-02 0.133E-01
RMM: 4 -0.101210154936E+00 0.25544E-02 -0.53767E-04 11806 0.230E-02 0.590E-02
RMM: 5 -0.100116635127E+00 0.10935E-02 -0.11497E-04 11799 0.105E-02 0.222E-02
RMM: 6 -0.998951124536E-01 0.22152E-03 -0.16034E-05 11911 0.384E-03 0.678E-03
RMM: 7 -0.999406580829E-01 -0.45546E-04 -0.23302E-06 12086 0.141E-03 0.354E-03
RMM: 8 -0.999822873605E-01 -0.41629E-04 -0.12155E-06 11966 0.829E-04 0.852E-04
RMM: 9 -0.999913713797E-01 -0.90840E-05 -0.56568E-07 12380 0.249E-04 0.418E-04
first order change of Fermi-energy 3.088122413834604E-002
force on displaced ion 70 direction 1 : -56.602 -11.755 -17.059
Born effective charge ion 70 direction 1 : 0.013 -0.125 -0.070
Linear response progress:
Degree of freedom: 209/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.966134665986E-01 -0.96613E-01 0.12864E-03 15915 0.324E-01
RMM: 2 -0.921207810681E-01 0.44927E-02 -0.57108E-03 11414 0.776E-02 0.193E-01
RMM: 3 -0.894330561036E-01 0.26877E-02 -0.79389E-04 11590 0.282E-02 0.100E-01
RMM: 4 -0.871787464544E-01 0.22543E-02 -0.44539E-04 11684 0.200E-02 0.220E-02
RMM: 5 -0.872589705664E-01 -0.80224E-04 -0.20881E-05 12145 0.482E-03 0.108E-02
RMM: 6 -0.874280718446E-01 -0.16910E-03 -0.34066E-06 12013 0.188E-03 0.388E-03
RMM: 7 -0.875435454846E-01 -0.11547E-03 -0.65769E-07 12012 0.847E-04 0.893E-04
RMM: 8 -0.875559532468E-01 -0.12408E-04 -0.80296E-08 12435 0.280E-04 0.493E-04
RMM: 9 -0.875591728294E-01 -0.32196E-05 -0.38635E-08 12514 0.155E-04 0.225E-04
first order change of Fermi-energy 2.869610463773764E-003
force on displaced ion 70 direction 2 : -11.756 -17.242 1.210
Born effective charge ion 70 direction 2 : 0.055 0.008 0.149
Linear response progress:
Degree of freedom: 210/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136646226878E+00 -0.13665E+00 0.46185E-02 19614 0.421E-01
RMM: 2 -0.110214042002E+00 0.26432E-01 -0.14781E-02 11391 0.136E-01 0.282E-01
RMM: 3 -0.104581943029E+00 0.56321E-02 -0.49076E-03 11530 0.611E-02 0.138E-01
RMM: 4 -0.102311560499E+00 0.22704E-02 -0.81944E-04 11903 0.251E-02 0.677E-02
RMM: 5 -0.101161103243E+00 0.11505E-02 -0.38773E-04 11798 0.116E-02 0.263E-02
RMM: 6 -0.100778866275E+00 0.38224E-03 -0.32081E-04 11908 0.438E-03 0.677E-03
RMM: 7 -0.100808101538E+00 -0.29235E-04 -0.32465E-04 12211 0.145E-03 0.369E-03
RMM: 8 -0.100849286723E+00 -0.41185E-04 -0.38784E-04 12053 0.772E-04 0.145E-03
RMM: 9 -0.100881693883E+00 -0.32407E-04 -0.41780E-04 12106 0.460E-04 0.460E-04
RMM: 10 -0.100884978888E+00 -0.32850E-05 -0.44913E-04 12809 0.205E-04 0.254E-04
RMM: 11 -0.100886378344E+00 -0.13995E-05 -0.46555E-04 12773 0.182E-04 0.137E-04
RMM: 12 -0.100886212953E+00 0.16539E-06 -0.46727E-04 13683 0.145E-04 0.784E-05
RMM: 13 -0.100886112815E+00 0.10014E-06 -0.47029E-04 13944 0.133E-04 0.422E-05
RMM: 14 -0.100886091757E+00 0.21058E-07 -0.47087E-04 14331 0.128E-04 0.197E-05
RMM: 15 -0.100886178263E+00 -0.86505E-07 -0.47125E-04 14420 0.126E-04 0.840E-06
first order change of Fermi-energy 7.518207045864589E-003
force on displaced ion 70 direction 3 : -17.059 1.210 -66.182
Born effective charge ion 70 direction 3 : -0.137 0.701 -1.191
Linear response progress:
Degree of freedom: 211/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109493380014E+00 -0.10949E+00 0.16391E-01 19576 0.454E-01
RMM: 2 -0.925976775431E-01 0.16896E-01 -0.13205E-02 11717 0.131E-01 0.230E-01
RMM: 3 -0.912158661187E-01 0.13818E-02 -0.15524E-03 11844 0.371E-02 0.140E-01
RMM: 4 -0.905856657174E-01 0.63020E-03 -0.68915E-04 11907 0.254E-02 0.802E-02
RMM: 5 -0.897870599362E-01 0.79861E-03 -0.14353E-04 11805 0.118E-02 0.211E-02
RMM: 6 -0.897311434206E-01 0.55917E-04 -0.14805E-05 12040 0.414E-03 0.796E-03
RMM: 7 -0.897980826174E-01 -0.66939E-04 -0.36971E-06 12185 0.171E-03 0.349E-03
RMM: 8 -0.898375306938E-01 -0.39448E-04 -0.20882E-06 12032 0.984E-04 0.158E-03
RMM: 9 -0.898432447697E-01 -0.57141E-05 -0.47732E-07 12444 0.513E-04 0.731E-04
first order change of Fermi-energy -0.119099592341954
force on displaced ion 71 direction 1 : -38.436 -7.641 -1.163
Born effective charge ion 71 direction 1 : 1.755 0.269 0.698
Linear response progress:
Degree of freedom: 212/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.867432958856E-01 -0.86743E-01 0.78675E-02 17840 0.365E-01
RMM: 2 -0.828625384182E-01 0.38808E-02 -0.73670E-03 11510 0.938E-02 0.185E-01
RMM: 3 -0.824699319096E-01 0.39261E-03 -0.57645E-04 11906 0.250E-02 0.107E-01
RMM: 4 -0.819671531222E-01 0.50278E-03 -0.23880E-04 11850 0.164E-02 0.424E-02
RMM: 5 -0.818282691596E-01 0.13888E-03 -0.56086E-05 12027 0.690E-03 0.133E-02
RMM: 6 -0.819591366978E-01 -0.13087E-03 -0.24746E-06 12073 0.257E-03 0.521E-03
RMM: 7 -0.820768829655E-01 -0.11775E-03 0.20336E-06 12174 0.113E-03 0.261E-03
RMM: 8 -0.821292456070E-01 -0.52363E-04 0.37922E-06 12130 0.709E-04 0.938E-04
RMM: 9 -0.821346172488E-01 -0.53716E-05 0.45257E-06 12497 0.312E-04 0.489E-04
first order change of Fermi-energy 1.232404340689719E-003
force on displaced ion 71 direction 2 : -7.650 -22.293 3.994
Born effective charge ion 71 direction 2 : 0.700 0.731 -0.058
Linear response progress:
Degree of freedom: 213/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129429994621E+00 -0.12943E+00 0.78426E-02 19773 0.454E-01
RMM: 2 -0.101828283734E+00 0.27602E-01 -0.15272E-02 11493 0.138E-01 0.252E-01
RMM: 3 -0.996176473486E-01 0.22106E-02 -0.28357E-03 11651 0.475E-02 0.135E-01
RMM: 4 -0.984991975303E-01 0.11184E-02 -0.84013E-04 11908 0.170E-02 0.659E-02
RMM: 5 -0.977065253200E-01 0.79267E-03 -0.14169E-03 11715 0.123E-02 0.182E-02
RMM: 6 -0.976008151364E-01 0.10571E-03 -0.14569E-03 12145 0.331E-03 0.748E-03
RMM: 7 -0.977055083896E-01 -0.10469E-03 -0.18325E-03 12028 0.173E-03 0.391E-03
RMM: 8 -0.977474905000E-01 -0.41982E-04 -0.19650E-03 12112 0.102E-03 0.146E-03
RMM: 9 -0.977617814605E-01 -0.14291E-04 -0.21293E-03 12310 0.514E-04 0.722E-04
RMM: 10 -0.977679371909E-01 -0.61557E-05 -0.22555E-03 12427 0.364E-04 0.376E-04
RMM: 11 -0.977724041288E-01 -0.44669E-05 -0.23738E-03 12970 0.217E-04 0.219E-04
RMM: 12 -0.977710359051E-01 0.13682E-05 -0.23704E-03 13337 0.172E-04 0.104E-04
RMM: 13 -0.977714124457E-01 -0.37654E-06 -0.23696E-03 14044 0.152E-04 0.484E-05
RMM: 14 -0.977710832553E-01 0.32919E-06 -0.23641E-03 14290 0.142E-04 0.279E-05
RMM: 15 -0.977714442005E-01 -0.36095E-06 -0.23667E-03 14604 0.140E-04 0.143E-05
first order change of Fermi-energy 3.625804194863358E-002
force on displaced ion 71 direction 3 : -1.159 3.998 -58.257
Born effective charge ion 71 direction 3 : -0.047 -1.011 1.844
Linear response progress:
Degree of freedom: 214/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118142595594E+00 -0.11814E+00 0.18548E-01 19550 0.460E-01
RMM: 2 -0.996209685201E-01 0.18522E-01 -0.13985E-02 11545 0.130E-01 0.255E-01
RMM: 3 -0.974963264126E-01 0.21246E-02 -0.22478E-03 11685 0.443E-02 0.141E-01
RMM: 4 -0.962469183374E-01 0.12494E-02 -0.39831E-04 11918 0.211E-02 0.677E-02
RMM: 5 -0.953773869342E-01 0.86953E-03 -0.13213E-04 11808 0.115E-02 0.245E-02
RMM: 6 -0.952202977612E-01 0.15709E-03 -0.27563E-05 11963 0.477E-03 0.813E-03
RMM: 7 -0.952662463944E-01 -0.45949E-04 -0.93726E-06 12186 0.155E-03 0.547E-03
RMM: 8 -0.953123463294E-01 -0.46100E-04 -0.92529E-06 11951 0.138E-03 0.150E-03
RMM: 9 -0.953102327406E-01 0.21136E-05 -0.84728E-06 12400 0.541E-04 0.724E-04
first order change of Fermi-energy 6.806332041285890E-002
force on displaced ion 72 direction 1 : -45.723 -8.840 -13.101
Born effective charge ion 72 direction 1 : 1.276 0.226 -0.339
Linear response progress:
Degree of freedom: 215/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.876992945890E-01 -0.87699E-01 0.17138E-02 16844 0.335E-01
RMM: 2 -0.814487316491E-01 0.62506E-02 -0.68439E-03 11689 0.856E-02 0.174E-01
RMM: 3 -0.812700827746E-01 0.17865E-03 -0.47063E-04 11992 0.226E-02 0.101E-01
RMM: 4 -0.808285036987E-01 0.44158E-03 -0.15477E-04 11780 0.139E-02 0.287E-02
RMM: 5 -0.808256301028E-01 0.28736E-05 -0.29561E-05 12116 0.518E-03 0.106E-02
RMM: 6 -0.809646402982E-01 -0.13901E-03 -0.34813E-06 12064 0.198E-03 0.448E-03
RMM: 7 -0.810951658210E-01 -0.13053E-03 -0.11137E-06 12083 0.105E-03 0.222E-03
RMM: 8 -0.811414257013E-01 -0.46260E-04 -0.40790E-07 12211 0.568E-04 0.786E-04
RMM: 9 -0.811379532602E-01 0.34724E-05 -0.23245E-07 12351 0.264E-04 0.376E-04
first order change of Fermi-energy 1.315116996086774E-002
force on displaced ion 72 direction 2 : -8.846 -22.082 -2.733
Born effective charge ion 72 direction 2 : 0.355 0.547 -0.201
Linear response progress:
Degree of freedom: 216/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119916605377E+00 -0.11992E+00 0.75605E-02 19595 0.438E-01
RMM: 2 -0.953601636213E-01 0.24556E-01 -0.15013E-02 11548 0.138E-01 0.239E-01
RMM: 3 -0.937688336452E-01 0.15913E-02 -0.23869E-03 11888 0.460E-02 0.138E-01
RMM: 4 -0.931646346327E-01 0.60420E-03 -0.53724E-04 11943 0.232E-02 0.810E-02
RMM: 5 -0.925185129328E-01 0.64612E-03 -0.18648E-04 11880 0.124E-02 0.285E-02
RMM: 6 -0.923148136846E-01 0.20370E-03 -0.83950E-05 11986 0.490E-03 0.719E-03
RMM: 7 -0.923714542327E-01 -0.56641E-04 -0.88242E-05 12276 0.144E-03 0.374E-03
RMM: 8 -0.924176712571E-01 -0.46217E-04 -0.11969E-04 11966 0.972E-04 0.147E-03
RMM: 9 -0.924276356216E-01 -0.99644E-05 -0.12480E-04 12413 0.483E-04 0.692E-04
RMM: 10 -0.924231576201E-01 0.44780E-05 -0.14171E-04 12587 0.308E-04 0.455E-04
RMM: 11 -0.924195077830E-01 0.36498E-05 -0.14875E-04 12852 0.246E-04 0.185E-04
RMM: 12 -0.924202258112E-01 -0.71803E-06 -0.15748E-04 13598 0.164E-04 0.109E-04
RMM: 13 -0.924202502780E-01 -0.24467E-07 -0.15856E-04 13945 0.148E-04 0.615E-05
RMM: 14 -0.924204661135E-01 -0.21584E-06 -0.16017E-04 14337 0.140E-04 0.246E-05
RMM: 15 -0.924206420724E-01 -0.17596E-06 -0.16049E-04 14589 0.137E-04 0.118E-05
first order change of Fermi-energy -0.114245122497536
force on displaced ion 72 direction 3 : -13.106 -2.733 -48.918
Born effective charge ion 72 direction 3 : -0.057 -0.416 1.452
Linear response progress:
Degree of freedom: 217/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133321432079E+00 -0.13332E+00 0.43710E-02 19525 0.443E-01
RMM: 2 -0.107317750067E+00 0.26004E-01 -0.13709E-02 11325 0.140E-01 0.253E-01
RMM: 3 -0.103067880122E+00 0.42499E-02 -0.34324E-03 11622 0.525E-02 0.128E-01
RMM: 4 -0.100918801011E+00 0.21491E-02 -0.37442E-04 11806 0.200E-02 0.546E-02
RMM: 5 -0.997326063793E-01 0.11862E-02 -0.77094E-05 11649 0.923E-03 0.117E-02
RMM: 6 -0.997305458927E-01 0.20605E-05 -0.59683E-06 12126 0.251E-03 0.561E-03
first order change of Fermi-energy -7.938753011583755E-002
force on displaced ion 73 direction 1 : -54.924 6.008 -5.886
Born effective charge ion 73 direction 1 : -0.011 -0.069 0.106
Linear response progress:
Degree of freedom: 218/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.955476104940E-01 -0.95548E-01 0.41842E-03 15181 0.324E-01
RMM: 2 -0.917510150156E-01 0.37966E-02 -0.68784E-03 11453 0.773E-02 0.153E-01
RMM: 3 -0.898429093947E-01 0.19081E-02 -0.54556E-04 11521 0.231E-02 0.836E-02
RMM: 4 -0.879538129024E-01 0.18891E-02 -0.26478E-04 11129 0.157E-02 0.163E-02
RMM: 5 -0.879645005398E-01 -0.10688E-04 -0.12641E-05 12182 0.386E-03 0.699E-03
RMM: 6 -0.881003032499E-01 -0.13580E-03 -0.17395E-06 12075 0.134E-03 0.340E-03
RMM: 7 -0.882171259233E-01 -0.11682E-03 -0.71194E-07 11749 0.839E-04 0.613E-04
RMM: 8 -0.882126753277E-01 0.44506E-05 -0.11805E-07 12503 0.247E-04 0.362E-04
first order change of Fermi-energy 1.293925652656736E-003
force on displaced ion 73 direction 2 : 5.981 -15.639 -3.439
Born effective charge ion 73 direction 2 : 0.128 0.001 0.365
Linear response progress:
Degree of freedom: 219/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126860386703E+00 -0.12686E+00 0.11612E-01 19801 0.461E-01
RMM: 2 -0.101914313456E+00 0.24946E-01 -0.16050E-02 11510 0.148E-01 0.265E-01
RMM: 3 -0.981231825784E-01 0.37911E-02 -0.31908E-03 11729 0.528E-02 0.136E-01
RMM: 4 -0.959610876265E-01 0.21621E-02 -0.46814E-04 11927 0.222E-02 0.568E-02
RMM: 5 -0.948990026404E-01 0.10621E-02 -0.10686E-04 11794 0.104E-02 0.173E-02
RMM: 6 -0.948582054524E-01 0.40797E-04 -0.11737E-05 12121 0.343E-03 0.680E-03
RMM: 7 -0.949651664636E-01 -0.10696E-03 -0.27427E-06 11834 0.161E-03 0.222E-03
RMM: 8 -0.949906578951E-01 -0.25491E-04 -0.77012E-07 12307 0.654E-04 0.121E-03
RMM: 9 -0.949934463013E-01 -0.27884E-05 -0.46680E-07 12357 0.332E-04 0.600E-04
first order change of Fermi-energy -0.137685876795102
force on displaced ion 73 direction 3 : -5.924 -3.440 -61.565
Born effective charge ion 73 direction 3 : 0.202 -0.042 0.365
Linear response progress:
Degree of freedom: 220/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127178753316E+00 -0.12718E+00 0.39761E-02 18682 0.414E-01
RMM: 2 -0.105005141525E+00 0.22174E-01 -0.11015E-02 11202 0.121E-01 0.247E-01
RMM: 3 -0.100665630537E+00 0.43395E-02 -0.29492E-03 11635 0.482E-02 0.125E-01
RMM: 4 -0.980100327678E-01 0.26556E-02 -0.61220E-04 11683 0.230E-02 0.459E-02
RMM: 5 -0.971611856637E-01 0.84885E-03 -0.55511E-05 11785 0.812E-03 0.158E-02
RMM: 6 -0.971074074592E-01 0.53778E-04 -0.64076E-06 12020 0.309E-03 0.629E-03
RMM: 7 -0.971440977586E-01 -0.36690E-04 0.13058E-05 11949 0.121E-03 0.215E-03
RMM: 8 -0.971796846877E-01 -0.35587E-04 0.15878E-05 12202 0.610E-04 0.815E-04
RMM: 9 -0.971836830835E-01 -0.39984E-05 0.20267E-05 12592 0.250E-04 0.420E-04
first order change of Fermi-energy 9.786786757328692E-002
force on displaced ion 74 direction 1 : -54.825 8.877 1.257
Born effective charge ion 74 direction 1 : 0.225 -0.152 0.470
Linear response progress:
Degree of freedom: 221/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.911446861565E-01 -0.91145E-01 -0.84804E-03 13751 0.297E-01
RMM: 2 -0.873689098349E-01 0.37758E-02 -0.53704E-03 11088 0.655E-02 0.169E-01
RMM: 3 -0.853302471754E-01 0.20387E-02 -0.52863E-04 10946 0.229E-02 0.908E-02
RMM: 4 -0.833706917493E-01 0.19596E-02 -0.38096E-04 10931 0.181E-02 0.162E-02
RMM: 5 -0.836787095723E-01 -0.30802E-03 -0.13605E-05 12032 0.399E-03 0.784E-03
RMM: 6 -0.838785161047E-01 -0.19981E-03 -0.24196E-06 11942 0.153E-03 0.271E-03
RMM: 7 -0.839502833128E-01 -0.71767E-04 -0.36900E-07 12125 0.586E-04 0.834E-04
RMM: 8 -0.839590888461E-01 -0.88055E-05 -0.10096E-07 12385 0.239E-04 0.361E-04
first order change of Fermi-energy 2.104118903223373E-004
force on displaced ion 74 direction 2 : 8.878 -16.377 -3.180
Born effective charge ion 74 direction 2 : -0.002 -0.168 -0.036
Linear response progress:
Degree of freedom: 222/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128107578657E+00 -0.12811E+00 0.21915E-02 18470 0.401E-01
RMM: 2 -0.105371360911E+00 0.22736E-01 -0.10362E-02 11231 0.113E-01 0.242E-01
RMM: 3 -0.101400764306E+00 0.39706E-02 -0.28392E-03 11652 0.459E-02 0.124E-01
RMM: 4 -0.989653318101E-01 0.24354E-02 -0.48176E-04 11659 0.204E-02 0.463E-02
RMM: 5 -0.979732927819E-01 0.99204E-03 -0.51147E-05 11703 0.724E-03 0.108E-02
RMM: 6 -0.979719185989E-01 0.13742E-05 -0.53276E-06 12095 0.225E-03 0.523E-03
first order change of Fermi-energy 3.967058989685635E-002
force on displaced ion 74 direction 3 : 1.343 -3.206 -57.191
Born effective charge ion 74 direction 3 : 0.043 0.010 0.255
Linear response progress:
Degree of freedom: 223/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123912675106E+00 -0.12391E+00 0.27676E-02 18418 0.385E-01
RMM: 2 -0.103334296263E+00 0.20578E-01 -0.99908E-03 11448 0.108E-01 0.231E-01
RMM: 3 -0.998912784984E-01 0.34430E-02 -0.19747E-03 11693 0.395E-02 0.120E-01
RMM: 4 -0.972779555698E-01 0.26133E-02 -0.58372E-04 11651 0.208E-02 0.358E-02
RMM: 5 -0.966411160593E-01 0.63684E-03 -0.29471E-05 11906 0.549E-03 0.897E-03
RMM: 6 -0.966804666696E-01 -0.39351E-04 -0.40748E-06 12102 0.196E-03 0.347E-03
RMM: 7 -0.967079036780E-01 -0.27437E-04 -0.70701E-07 12109 0.860E-04 0.166E-03
RMM: 8 -0.967290455886E-01 -0.21142E-04 -0.20021E-07 12106 0.454E-04 0.589E-04
RMM: 9 -0.967320648588E-01 -0.30193E-05 -0.16797E-09 12648 0.227E-04 0.314E-04
first order change of Fermi-energy 5.949683829351571E-002
force on displaced ion 75 direction 1 : -59.050 7.570 -2.779
Born effective charge ion 75 direction 1 : 0.036 -0.015 0.216
Linear response progress:
Degree of freedom: 224/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.921608848777E-01 -0.92161E-01 -0.11302E-02 13745 0.287E-01
RMM: 2 -0.891003599063E-01 0.30605E-02 -0.54346E-03 11099 0.608E-02 0.163E-01
RMM: 3 -0.867438610429E-01 0.23565E-02 -0.52221E-04 10729 0.222E-02 0.864E-02
RMM: 4 -0.844997783975E-01 0.22441E-02 -0.45966E-04 11261 0.187E-02 0.146E-02
RMM: 5 -0.850476476636E-01 -0.54787E-03 -0.16803E-05 11992 0.430E-03 0.460E-03
RMM: 6 -0.850921632203E-01 -0.44516E-04 -0.10834E-06 12181 0.109E-03 0.192E-03
RMM: 7 -0.851041003099E-01 -0.11937E-04 -0.21114E-07 12279 0.453E-04 0.652E-04
RMM: 8 -0.851236177599E-01 -0.19517E-04 -0.76706E-08 12516 0.209E-04 0.212E-04
RMM: 9 -0.851222867690E-01 0.13310E-05 -0.71601E-08 12961 0.126E-04 0.120E-04
first order change of Fermi-energy 2.048107642841357E-002
force on displaced ion 75 direction 2 : 7.573 -15.134 -0.085
Born effective charge ion 75 direction 2 : 0.027 -0.224 -0.022
Linear response progress:
Degree of freedom: 225/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132338971747E+00 -0.13234E+00 0.33634E-02 19336 0.417E-01
RMM: 2 -0.107640814264E+00 0.24698E-01 -0.11927E-02 11154 0.128E-01 0.263E-01
RMM: 3 -0.102206201990E+00 0.54346E-02 -0.42657E-03 11486 0.558E-02 0.127E-01
RMM: 4 -0.997178285417E-01 0.24884E-02 -0.51730E-04 11615 0.216E-02 0.546E-02
RMM: 5 -0.984480831821E-01 0.12697E-02 -0.87439E-05 11671 0.921E-03 0.101E-02
RMM: 6 -0.984412275307E-01 0.68557E-05 -0.37254E-06 12180 0.228E-03 0.503E-03
first order change of Fermi-energy -8.445366680768229E-002
force on displaced ion 75 direction 3 : -2.791 -0.084 -53.502
Born effective charge ion 75 direction 3 : -0.341 -0.031 -0.977
Linear response progress:
Degree of freedom: 226/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120303966209E+00 -0.12030E+00 0.13748E-02 18062 0.370E-01
RMM: 2 -0.100909441254E+00 0.19395E-01 -0.90136E-03 11374 0.100E-01 0.219E-01
RMM: 3 -0.979963827994E-01 0.29131E-02 -0.16497E-03 11652 0.360E-02 0.116E-01
RMM: 4 -0.955724502637E-01 0.24239E-02 -0.54653E-04 11674 0.202E-02 0.328E-02
RMM: 5 -0.951330649001E-01 0.43939E-03 -0.29708E-05 11935 0.528E-03 0.107E-02
RMM: 6 -0.951415241543E-01 -0.84593E-05 -0.15071E-05 12097 0.229E-03 0.526E-03
first order change of Fermi-energy -2.440578446836206E-002
force on displaced ion 76 direction 1 : -50.367 11.322 -6.263
Born effective charge ion 76 direction 1 : 0.023 -0.052 -0.003
Linear response progress:
Degree of freedom: 227/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.925569503928E-01 -0.92557E-01 0.21890E-03 14566 0.300E-01
RMM: 2 -0.884827484245E-01 0.40742E-02 -0.54901E-03 11258 0.676E-02 0.175E-01
RMM: 3 -0.862969070184E-01 0.21858E-02 -0.75138E-04 11410 0.255E-02 0.926E-02
RMM: 4 -0.844880287147E-01 0.18089E-02 -0.33904E-04 11054 0.167E-02 0.209E-02
RMM: 5 -0.845471382572E-01 -0.59110E-04 -0.12651E-05 12029 0.382E-03 0.837E-03
RMM: 6 -0.847384832797E-01 -0.19135E-03 -0.27525E-06 12016 0.162E-03 0.419E-03
RMM: 7 -0.848465522928E-01 -0.10807E-03 -0.79459E-07 11786 0.889E-04 0.925E-04
RMM: 8 -0.848556900907E-01 -0.91378E-05 -0.11843E-07 12404 0.277E-04 0.414E-04
first order change of Fermi-energy -1.735149352293242E-002
force on displaced ion 76 direction 2 : 11.243 -17.447 4.942
Born effective charge ion 76 direction 2 : -0.127 -0.059 -0.288
Linear response progress:
Degree of freedom: 228/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136041738223E+00 -0.13604E+00 0.32745E-02 19112 0.423E-01
RMM: 2 -0.109141986093E+00 0.26900E-01 -0.12585E-02 11126 0.127E-01 0.273E-01
RMM: 3 -0.103745137549E+00 0.53968E-02 -0.41013E-03 11394 0.553E-02 0.136E-01
RMM: 4 -0.100857752124E+00 0.28874E-02 -0.60957E-04 11675 0.238E-02 0.544E-02
RMM: 5 -0.996640842142E-01 0.11937E-02 -0.76482E-05 11751 0.907E-03 0.133E-02
RMM: 6 -0.996235712845E-01 0.40513E-04 -0.67630E-06 12119 0.274E-03 0.631E-03
RMM: 7 -0.996639350931E-01 -0.40364E-04 -0.11292E-06 11880 0.124E-03 0.241E-03
RMM: 8 -0.996958208299E-01 -0.31886E-04 -0.18795E-07 12137 0.624E-04 0.900E-04
RMM: 9 -0.997007581587E-01 -0.49373E-05 -0.87639E-08 12535 0.239E-04 0.420E-04
first order change of Fermi-energy 0.140120352804396
force on displaced ion 76 direction 3 : -6.251 4.945 -63.660
Born effective charge ion 76 direction 3 : 0.160 -0.154 0.571
Linear response progress:
Degree of freedom: 229/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133063205802E+00 -0.13306E+00 0.43633E-02 19147 0.418E-01
RMM: 2 -0.109098600407E+00 0.23965E-01 -0.11999E-02 11232 0.124E-01 0.282E-01
RMM: 3 -0.103407928705E+00 0.56907E-02 -0.43496E-03 11623 0.567E-02 0.136E-01
RMM: 4 -0.100643998846E+00 0.27639E-02 -0.57757E-04 11690 0.230E-02 0.558E-02
RMM: 5 -0.993538487051E-01 0.12902E-02 -0.86595E-05 11809 0.950E-03 0.126E-02
RMM: 6 -0.993324412818E-01 0.21407E-04 -0.64481E-06 12137 0.288E-03 0.662E-03
RMM: 7 -0.993719256311E-01 -0.39484E-04 -0.16532E-06 12029 0.133E-03 0.229E-03
RMM: 8 -0.994092338650E-01 -0.37308E-04 -0.52025E-07 12209 0.614E-04 0.762E-04
RMM: 9 -0.994121215831E-01 -0.28877E-05 -0.22027E-07 12563 0.251E-04 0.433E-04
first order change of Fermi-energy -0.119103487685213
force on displaced ion 77 direction 1 : -63.123 8.983 -6.061
Born effective charge ion 77 direction 1 : -0.347 0.078 -1.064
Linear response progress:
Degree of freedom: 230/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.951682832562E-01 -0.95168E-01 -0.44309E-03 14074 0.303E-01
RMM: 2 -0.914643667586E-01 0.37039E-02 -0.58913E-03 11224 0.680E-02 0.176E-01
RMM: 3 -0.888720697512E-01 0.25923E-02 -0.83097E-04 11468 0.267E-02 0.918E-02
RMM: 4 -0.868026953139E-01 0.20694E-02 -0.37886E-04 10996 0.177E-02 0.208E-02
RMM: 5 -0.867927507234E-01 0.99446E-05 -0.15108E-05 12108 0.408E-03 0.779E-03
RMM: 6 -0.870590570922E-01 -0.26631E-03 -0.21058E-06 11895 0.149E-03 0.187E-03
RMM: 7 -0.870960039595E-01 -0.36947E-04 -0.24936E-07 12342 0.492E-04 0.765E-04
RMM: 8 -0.871007721988E-01 -0.47682E-05 -0.82087E-08 12501 0.227E-04 0.285E-04
first order change of Fermi-energy -2.994910630391701E-002
force on displaced ion 77 direction 2 : 8.985 -14.345 7.025
Born effective charge ion 77 direction 2 : -0.018 -0.282 -0.263
Linear response progress:
Degree of freedom: 231/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131282949304E+00 -0.13128E+00 0.42323E-02 18685 0.404E-01
RMM: 2 -0.108695174675E+00 0.22588E-01 -0.11415E-02 11236 0.117E-01 0.276E-01
RMM: 3 -0.103475700806E+00 0.52195E-02 -0.42019E-03 11739 0.540E-02 0.135E-01
RMM: 4 -0.100834013395E+00 0.26417E-02 -0.53642E-04 11695 0.214E-02 0.549E-02
RMM: 5 -0.995243368875E-01 0.13097E-02 -0.87201E-05 11869 0.886E-03 0.106E-02
RMM: 6 -0.995448247099E-01 -0.20488E-04 -0.50509E-06 12132 0.244E-03 0.538E-03
RMM: 7 -0.995821562302E-01 -0.37332E-04 -0.13312E-06 11966 0.119E-03 0.228E-03
RMM: 8 -0.996119345237E-01 -0.29778E-04 -0.37200E-07 12023 0.609E-04 0.786E-04
RMM: 9 -0.996115581007E-01 0.37642E-06 -0.35413E-08 12398 0.287E-04 0.423E-04
first order change of Fermi-energy -2.301982087696830E-002
force on displaced ion 77 direction 3 : -6.058 7.028 -65.089
Born effective charge ion 77 direction 3 : -0.349 -0.038 -0.368
Linear response progress:
Degree of freedom: 232/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133828939277E+00 -0.13383E+00 0.77205E-02 19678 0.439E-01
RMM: 2 -0.108343338344E+00 0.25486E-01 -0.14230E-02 11296 0.136E-01 0.269E-01
RMM: 3 -0.104384526713E+00 0.39588E-02 -0.34615E-03 11556 0.519E-02 0.138E-01
RMM: 4 -0.102246077097E+00 0.21384E-02 -0.40094E-04 11904 0.208E-02 0.573E-02
RMM: 5 -0.101089549200E+00 0.11565E-02 -0.75015E-05 11618 0.946E-03 0.122E-02
RMM: 6 -0.101091457932E+00 -0.19087E-05 -0.65969E-06 12152 0.269E-03 0.664E-03
first order change of Fermi-energy 2.354506178136040E-002
force on displaced ion 78 direction 1 : -64.457 4.384 -3.596
Born effective charge ion 78 direction 1 : 0.894 -0.005 1.153
Linear response progress:
Degree of freedom: 233/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.922423408515E-01 -0.92242E-01 0.81814E-03 14845 0.316E-01
RMM: 2 -0.890085724850E-01 0.32338E-02 -0.65315E-03 11443 0.733E-02 0.161E-01
RMM: 3 -0.875430594975E-01 0.14655E-02 -0.44749E-04 11621 0.213E-02 0.886E-02
RMM: 4 -0.859784479403E-01 0.15646E-02 -0.20480E-04 11258 0.146E-02 0.150E-02
RMM: 5 -0.860685251516E-01 -0.90077E-04 -0.85567E-06 12171 0.306E-03 0.607E-03
RMM: 6 -0.862836049607E-01 -0.21508E-03 -0.16540E-06 11912 0.137E-03 0.170E-03
RMM: 7 -0.863074324181E-01 -0.23827E-04 -0.21733E-07 12298 0.477E-04 0.681E-04
RMM: 8 -0.863062086002E-01 0.12238E-05 -0.56247E-08 12462 0.196E-04 0.328E-04
first order change of Fermi-energy -1.943208989449996E-002
force on displaced ion 78 direction 2 : 4.369 -15.284 0.889
Born effective charge ion 78 direction 2 : -0.177 0.035 -0.031
Linear response progress:
Degree of freedom: 234/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118993417844E+00 -0.11899E+00 0.13811E-01 19813 0.452E-01
RMM: 2 -0.964368255479E-01 0.22557E-01 -0.13558E-02 11532 0.131E-01 0.247E-01
RMM: 3 -0.937959488029E-01 0.26409E-02 -0.17392E-03 11825 0.394E-02 0.136E-01
RMM: 4 -0.915125217450E-01 0.22834E-02 -0.50475E-04 11872 0.230E-02 0.398E-02
RMM: 5 -0.909420435514E-01 0.57048E-03 -0.47575E-05 12047 0.734E-03 0.127E-02
RMM: 6 -0.910784390457E-01 -0.13640E-03 -0.96273E-06 12111 0.327E-03 0.673E-03
RMM: 7 -0.911401723855E-01 -0.61733E-04 -0.31608E-06 12022 0.193E-03 0.295E-03
RMM: 8 -0.911455808457E-01 -0.54085E-05 -0.89535E-07 12255 0.887E-04 0.153E-03
first order change of Fermi-energy 0.121544397913209
force on displaced ion 78 direction 3 : -3.679 0.885 -52.454
Born effective charge ion 78 direction 3 : 1.196 0.181 2.662
Linear response progress:
Degree of freedom: 235/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107793759579E+00 -0.10779E+00 0.11087E-01 19984 0.404E-01
RMM: 2 -0.919113016861E-01 0.15882E-01 -0.10742E-02 11620 0.111E-01 0.223E-01
RMM: 3 -0.897500910359E-01 0.21612E-02 -0.11963E-03 11687 0.322E-02 0.123E-01
RMM: 4 -0.876773424469E-01 0.20727E-02 -0.42602E-04 11754 0.206E-02 0.313E-02
RMM: 5 -0.873610814697E-01 0.31626E-03 -0.31431E-05 12022 0.574E-03 0.113E-02
RMM: 6 -0.875250302996E-01 -0.16395E-03 -0.57766E-06 12096 0.282E-03 0.485E-03
RMM: 7 -0.875735270085E-01 -0.48497E-04 -0.72717E-07 12123 0.150E-03 0.271E-03
RMM: 8 -0.875681937364E-01 0.53333E-05 0.20433E-07 12365 0.745E-04 0.147E-03
first order change of Fermi-energy -2.114151094759764E-002
force on displaced ion 79 direction 1 : -43.009 -13.745 -8.961
Born effective charge ion 79 direction 1 : 1.830 0.549 1.730
Linear response progress:
Degree of freedom: 236/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115359987216E+00 -0.11536E+00 0.46255E-02 19669 0.379E-01
RMM: 2 -0.984459276571E-01 0.16914E-01 -0.11403E-02 11274 0.111E-01 0.229E-01
RMM: 3 -0.957244307614E-01 0.27215E-02 -0.20858E-03 11674 0.382E-02 0.121E-01
RMM: 4 -0.939776140284E-01 0.17468E-02 -0.29962E-04 11766 0.170E-02 0.454E-02
RMM: 5 -0.932183303000E-01 0.75928E-03 -0.44119E-05 11715 0.684E-03 0.883E-03
RMM: 6 -0.933081073364E-01 -0.89777E-04 -0.35803E-06 12169 0.195E-03 0.401E-03
RMM: 7 -0.933595736679E-01 -0.51466E-04 -0.13075E-06 12042 0.107E-03 0.200E-03
RMM: 8 -0.933779918074E-01 -0.18418E-04 -0.34377E-07 12212 0.529E-04 0.827E-04
RMM: 9 -0.933728118271E-01 0.51800E-05 -0.14772E-07 12385 0.335E-04 0.467E-04
first order change of Fermi-energy 3.892746772704569E-003
force on displaced ion 79 direction 2 : -13.738 -39.917 19.223
Born effective charge ion 79 direction 2 : 0.810 0.416 0.521
Linear response progress:
Degree of freedom: 237/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119919429358E+00 -0.11992E+00 0.49244E-02 19638 0.383E-01
RMM: 2 -0.101293196685E+00 0.18626E-01 -0.11921E-02 11213 0.115E-01 0.233E-01
RMM: 3 -0.983203796985E-01 0.29728E-02 -0.24563E-03 11665 0.409E-02 0.121E-01
RMM: 4 -0.965700538172E-01 0.17503E-02 -0.30508E-04 11854 0.168E-02 0.492E-02
RMM: 5 -0.956755152792E-01 0.89454E-03 -0.52332E-05 11693 0.730E-03 0.844E-03
RMM: 6 -0.957573025204E-01 -0.81787E-04 -0.35425E-06 12169 0.192E-03 0.359E-03
RMM: 7 -0.958079501777E-01 -0.50648E-04 -0.85654E-07 12095 0.101E-03 0.179E-03
RMM: 8 -0.958238681307E-01 -0.15918E-04 -0.27142E-07 12250 0.501E-04 0.843E-04
RMM: 9 -0.958180609201E-01 0.58072E-05 -0.16657E-07 12396 0.331E-04 0.436E-04
first order change of Fermi-energy -1.860412132060896E-002
force on displaced ion 79 direction 3 : -8.953 19.220 -46.225
Born effective charge ion 79 direction 3 : 0.843 0.226 0.777
Linear response progress:
Degree of freedom: 238/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125728626643E+00 -0.12573E+00 0.47115E-02 18750 0.365E-01
RMM: 2 -0.107135386461E+00 0.18593E-01 -0.10388E-02 11010 0.104E-01 0.268E-01
RMM: 3 -0.101964845039E+00 0.51705E-02 -0.40394E-03 11205 0.496E-02 0.132E-01
RMM: 4 -0.992823813794E-01 0.26825E-02 -0.56994E-04 11481 0.205E-02 0.522E-02
RMM: 5 -0.981721565584E-01 0.11102E-02 -0.70772E-05 11473 0.767E-03 0.996E-03
RMM: 6 -0.982168178141E-01 -0.44661E-04 -0.26932E-06 12022 0.179E-03 0.389E-03
RMM: 7 -0.982764399187E-01 -0.59622E-04 -0.46174E-07 11955 0.945E-04 0.172E-03
RMM: 8 -0.982942635570E-01 -0.17824E-04 0.27315E-07 12216 0.416E-04 0.622E-04
RMM: 9 -0.982971636665E-01 -0.29001E-05 0.14666E-07 12300 0.201E-04 0.293E-04
first order change of Fermi-energy 3.493976084012473E-002
force on displaced ion 80 direction 1 : -57.961 -16.790 -17.768
Born effective charge ion 80 direction 1 : -0.265 -0.098 -0.150
Linear response progress:
Degree of freedom: 239/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116726494539E+00 -0.11673E+00 0.34655E-02 18448 0.347E-01
RMM: 2 -0.101609693429E+00 0.15117E-01 -0.99809E-03 11074 0.995E-02 0.242E-01
RMM: 3 -0.973103412904E-01 0.42994E-02 -0.27386E-03 11600 0.424E-02 0.120E-01
RMM: 4 -0.948017545159E-01 0.25086E-02 -0.55274E-04 11805 0.197E-02 0.426E-02
RMM: 5 -0.940478099081E-01 0.75394E-03 -0.48398E-05 11747 0.645E-03 0.911E-03
RMM: 6 -0.941196239478E-01 -0.71814E-04 -0.24137E-06 12105 0.160E-03 0.381E-03
RMM: 7 -0.941915929161E-01 -0.71969E-04 -0.84579E-07 11960 0.935E-04 0.173E-03
RMM: 8 -0.942150803608E-01 -0.23487E-04 -0.19550E-07 12255 0.434E-04 0.626E-04
RMM: 9 -0.942179996947E-01 -0.29193E-05 -0.69415E-08 12358 0.211E-04 0.341E-04
first order change of Fermi-energy 2.857883179291365E-002
force on displaced ion 80 direction 2 : -16.791 -43.020 19.057
Born effective charge ion 80 direction 2 : -0.316 -0.163 -0.391
Linear response progress:
Degree of freedom: 240/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117854137549E+00 -0.11785E+00 0.38639E-03 18179 0.336E-01
RMM: 2 -0.100339599383E+00 0.17515E-01 -0.92948E-03 11485 0.936E-02 0.237E-01
RMM: 3 -0.965279093835E-01 0.38117E-02 -0.22397E-03 11662 0.381E-02 0.120E-01
RMM: 4 -0.939853264620E-01 0.25426E-02 -0.58573E-04 11670 0.193E-02 0.381E-02
RMM: 5 -0.933935943277E-01 0.59173E-03 -0.33391E-05 11894 0.530E-03 0.101E-02
RMM: 6 -0.935015219808E-01 -0.10793E-03 -0.42524E-06 12023 0.181E-03 0.307E-03
RMM: 7 -0.935425297469E-01 -0.41008E-04 -0.51785E-07 12082 0.725E-04 0.168E-03
RMM: 8 -0.935636707139E-01 -0.21141E-04 -0.19015E-07 12026 0.398E-04 0.612E-04
RMM: 9 -0.935694335551E-01 -0.57628E-05 -0.49730E-08 12372 0.208E-04 0.286E-04
first order change of Fermi-energy -3.366367995655262E-002
force on displaced ion 80 direction 3 : -17.768 19.055 -44.759
Born effective charge ion 80 direction 3 : 0.045 0.055 -0.188
Linear response progress:
Degree of freedom: 241/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127854985007E+00 -0.12785E+00 0.61126E-02 18274 0.378E-01
RMM: 2 -0.108066720965E+00 0.19788E-01 -0.10115E-02 10894 0.100E-01 0.275E-01
RMM: 3 -0.103030300776E+00 0.50364E-02 -0.38473E-03 11315 0.478E-02 0.138E-01
RMM: 4 -0.100081728292E+00 0.29486E-02 -0.64909E-04 11529 0.214E-02 0.505E-02
RMM: 5 -0.989972696170E-01 0.10845E-02 -0.60411E-05 11703 0.709E-03 0.988E-03
RMM: 6 -0.990478884321E-01 -0.50619E-04 -0.35301E-06 12050 0.186E-03 0.382E-03
RMM: 7 -0.990910213915E-01 -0.43133E-04 -0.79700E-07 11949 0.947E-04 0.190E-03
RMM: 8 -0.991087567541E-01 -0.17735E-04 -0.65757E-08 12046 0.429E-04 0.643E-04
RMM: 9 -0.991093369642E-01 -0.58021E-06 0.96866E-08 12420 0.220E-04 0.289E-04
first order change of Fermi-energy -2.353387051647893E-002
force on displaced ion 81 direction 1 : -64.840 -21.810 -11.667
Born effective charge ion 81 direction 1 : 0.032 0.089 0.068
Linear response progress:
Degree of freedom: 242/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110983956171E+00 -0.11098E+00 0.24035E-02 17414 0.331E-01
RMM: 2 -0.982259949922E-01 0.12758E-01 -0.73765E-03 11188 0.816E-02 0.227E-01
RMM: 3 -0.948958877357E-01 0.33301E-02 -0.18636E-03 11625 0.346E-02 0.116E-01
RMM: 4 -0.926118696089E-01 0.22840E-02 -0.51450E-04 11568 0.182E-02 0.365E-02
RMM: 5 -0.921163509381E-01 0.49552E-03 -0.28997E-05 11866 0.505E-03 0.944E-03
RMM: 6 -0.922490525033E-01 -0.13270E-03 -0.37460E-06 12046 0.163E-03 0.284E-03
RMM: 7 -0.923035528242E-01 -0.54500E-04 -0.43638E-07 12083 0.679E-04 0.134E-03
RMM: 8 -0.923183119788E-01 -0.14759E-04 -0.11461E-07 12199 0.351E-04 0.622E-04
RMM: 9 -0.923245391049E-01 -0.62271E-05 -0.73649E-08 12325 0.212E-04 0.260E-04
first order change of Fermi-energy 1.586620980059683E-002
force on displaced ion 81 direction 2 : -21.810 -42.844 19.885
Born effective charge ion 81 direction 2 : 0.069 -0.094 -0.091
Linear response progress:
Degree of freedom: 243/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115248880446E+00 -0.11525E+00 0.39814E-02 17903 0.347E-01
RMM: 2 -0.100839941577E+00 0.14409E-01 -0.79468E-03 10912 0.895E-02 0.241E-01
RMM: 3 -0.969445527882E-01 0.38954E-02 -0.25580E-03 11393 0.399E-02 0.123E-01
RMM: 4 -0.944870431672E-01 0.24575E-02 -0.50911E-04 11624 0.190E-02 0.420E-02
RMM: 5 -0.937579759166E-01 0.72907E-03 -0.40827E-05 11740 0.593E-03 0.887E-03
RMM: 6 -0.938668646678E-01 -0.10889E-03 -0.27745E-06 12048 0.163E-03 0.338E-03
RMM: 7 -0.939255972093E-01 -0.58733E-04 -0.81525E-07 11943 0.870E-04 0.164E-03
RMM: 8 -0.939433012148E-01 -0.17704E-04 -0.16555E-07 12068 0.391E-04 0.590E-04
RMM: 9 -0.939442693319E-01 -0.96812E-06 -0.75505E-08 12338 0.212E-04 0.295E-04
first order change of Fermi-energy -4.451375938916424E-002
force on displaced ion 81 direction 3 : -11.668 19.887 -44.045
Born effective charge ion 81 direction 3 : 0.028 -0.162 0.023
Linear response progress:
Degree of freedom: 244/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128783906133E+00 -0.12878E+00 0.23015E-02 18822 0.375E-01
RMM: 2 -0.106506112479E+00 0.22278E-01 -0.10644E-02 11026 0.109E-01 0.264E-01
RMM: 3 -0.101462050486E+00 0.50441E-02 -0.35949E-03 11406 0.472E-02 0.129E-01
RMM: 4 -0.987014813902E-01 0.27606E-02 -0.59881E-04 11626 0.209E-02 0.490E-02
RMM: 5 -0.976567517327E-01 0.10447E-02 -0.62166E-05 11629 0.724E-03 0.963E-03
RMM: 6 -0.976851815706E-01 -0.28430E-04 -0.31328E-06 12000 0.182E-03 0.399E-03
RMM: 7 -0.977327310560E-01 -0.47549E-04 -0.96895E-07 11927 0.990E-04 0.195E-03
RMM: 8 -0.977549564068E-01 -0.22225E-04 -0.28130E-07 12004 0.477E-04 0.647E-04
RMM: 9 -0.977558093422E-01 -0.85294E-06 -0.93510E-08 12329 0.224E-04 0.351E-04
first order change of Fermi-energy 3.507060051972655E-002
force on displaced ion 82 direction 1 : -56.261 -18.669 -9.418
Born effective charge ion 82 direction 1 : -0.206 0.047 -0.196
Linear response progress:
Degree of freedom: 245/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108204127557E+00 -0.10820E+00 0.15191E-02 17087 0.322E-01
RMM: 2 -0.967467557290E-01 0.11457E-01 -0.75704E-03 11321 0.822E-02 0.206E-01
RMM: 3 -0.937169830451E-01 0.30298E-02 -0.13349E-03 11686 0.303E-02 0.107E-01
RMM: 4 -0.912129465288E-01 0.25040E-02 -0.53718E-04 11542 0.186E-02 0.259E-02
RMM: 5 -0.909967303931E-01 0.21622E-03 -0.18216E-05 11999 0.410E-03 0.835E-03
RMM: 6 -0.911573925256E-01 -0.16066E-03 -0.32558E-06 11890 0.154E-03 0.230E-03
RMM: 7 -0.911921358633E-01 -0.34743E-04 -0.44182E-07 12072 0.608E-04 0.133E-03
RMM: 8 -0.912061321257E-01 -0.13996E-04 -0.22267E-07 12104 0.351E-04 0.480E-04
RMM: 9 -0.912070375029E-01 -0.90538E-06 -0.16257E-07 12531 0.200E-04 0.280E-04
first order change of Fermi-energy -3.222593236131832E-002
force on displaced ion 82 direction 2 : -18.673 -38.940 18.959
Born effective charge ion 82 direction 2 : 0.094 -0.146 -0.105
Linear response progress:
Degree of freedom: 246/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116387369981E+00 -0.11639E+00 0.30585E-02 18657 0.352E-01
RMM: 2 -0.101054630263E+00 0.15333E-01 -0.95223E-03 11046 0.995E-02 0.227E-01
RMM: 3 -0.970448243022E-01 0.40098E-02 -0.24917E-03 11458 0.407E-02 0.113E-01
RMM: 4 -0.947259993015E-01 0.23188E-02 -0.46878E-04 11701 0.187E-02 0.412E-02
RMM: 5 -0.939586308499E-01 0.76737E-03 -0.46129E-05 11730 0.632E-03 0.875E-03
RMM: 6 -0.940179304371E-01 -0.59300E-04 -0.24823E-06 12070 0.168E-03 0.400E-03
RMM: 7 -0.940769612678E-01 -0.59031E-04 -0.97966E-07 11958 0.939E-04 0.184E-03
RMM: 8 -0.941074378707E-01 -0.30477E-04 -0.26303E-07 12029 0.468E-04 0.619E-04
RMM: 9 -0.941106624840E-01 -0.32246E-05 -0.12355E-07 12433 0.218E-04 0.365E-04
first order change of Fermi-energy 6.489724682902098E-002
force on displaced ion 82 direction 3 : -9.416 18.958 -42.537
Born effective charge ion 82 direction 3 : -0.319 -0.275 -0.295
Linear response progress:
Degree of freedom: 247/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122127771520E+00 -0.12213E+00 0.96794E-02 18244 0.365E-01
RMM: 2 -0.105914129062E+00 0.16214E-01 -0.93622E-03 10992 0.988E-02 0.260E-01
RMM: 3 -0.101298261479E+00 0.46159E-02 -0.33611E-03 11332 0.446E-02 0.132E-01
RMM: 4 -0.985006306515E-01 0.27976E-02 -0.60545E-04 11435 0.202E-02 0.471E-02
RMM: 5 -0.975050068931E-01 0.99562E-03 -0.55810E-05 11634 0.668E-03 0.994E-03
RMM: 6 -0.975579296725E-01 -0.52923E-04 -0.30871E-06 11998 0.169E-03 0.352E-03
RMM: 7 -0.976091270342E-01 -0.51197E-04 -0.87418E-07 11860 0.883E-04 0.155E-03
RMM: 8 -0.976184554651E-01 -0.93284E-05 -0.17873E-07 12142 0.383E-04 0.687E-04
first order change of Fermi-energy -4.160296264017482E-002
force on displaced ion 83 direction 1 : -58.014 -9.463 -15.856
Born effective charge ion 83 direction 1 : 0.079 0.090 0.068
Linear response progress:
Degree of freedom: 248/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109247337786E+00 -0.10925E+00 0.78917E-02 17551 0.335E-01
RMM: 2 -0.999985724168E-01 0.92488E-02 -0.77002E-03 11033 0.851E-02 0.241E-01
RMM: 3 -0.961579316053E-01 0.38406E-02 -0.25908E-03 11482 0.392E-02 0.123E-01
RMM: 4 -0.938002012752E-01 0.23577E-02 -0.49174E-04 11671 0.182E-02 0.428E-02
RMM: 5 -0.930949592794E-01 0.70524E-03 -0.40542E-05 11662 0.578E-03 0.920E-03
RMM: 6 -0.932126587409E-01 -0.11770E-03 -0.27928E-06 11971 0.160E-03 0.331E-03
RMM: 7 -0.932768609636E-01 -0.64202E-04 -0.70910E-07 11862 0.824E-04 0.153E-03
RMM: 8 -0.932929584858E-01 -0.16098E-04 -0.13217E-07 12089 0.369E-04 0.612E-04
RMM: 9 -0.932963335180E-01 -0.33750E-05 -0.37089E-08 12300 0.214E-04 0.288E-04
first order change of Fermi-energy -3.041615844943113E-002
force on displaced ion 83 direction 2 : -9.461 -42.707 25.998
Born effective charge ion 83 direction 2 : 0.046 -0.000 -0.132
Linear response progress:
Degree of freedom: 249/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113800653212E+00 -0.11380E+00 0.26982E-02 17898 0.327E-01
RMM: 2 -0.993938256073E-01 0.14407E-01 -0.79814E-03 11229 0.841E-02 0.236E-01
RMM: 3 -0.959199676710E-01 0.34739E-02 -0.22305E-03 11556 0.367E-02 0.121E-01
RMM: 4 -0.936654906999E-01 0.22545E-02 -0.51493E-04 11575 0.178E-02 0.406E-02
RMM: 5 -0.930413083732E-01 0.62418E-03 -0.34235E-05 11724 0.522E-03 0.101E-02
RMM: 6 -0.931552972163E-01 -0.11399E-03 -0.44300E-06 11989 0.174E-03 0.306E-03
RMM: 7 -0.932053705605E-01 -0.50073E-04 -0.68203E-07 12028 0.747E-04 0.164E-03
RMM: 8 -0.932239336919E-01 -0.18563E-04 -0.25745E-07 12037 0.403E-04 0.692E-04
RMM: 9 -0.932316014321E-01 -0.76677E-05 -0.19949E-07 12349 0.245E-04 0.318E-04
first order change of Fermi-energy 5.216688223708132E-003
force on displaced ion 83 direction 3 : -15.858 25.996 -47.694
Born effective charge ion 83 direction 3 : 0.118 -0.121 -0.026
Linear response progress:
Degree of freedom: 250/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125560552519E+00 -0.12556E+00 0.24977E-02 17615 0.341E-01
RMM: 2 -0.104422421175E+00 0.21138E-01 -0.97542E-03 11087 0.904E-02 0.244E-01
RMM: 3 -0.100888711248E+00 0.35337E-02 -0.19742E-03 11435 0.345E-02 0.127E-01
RMM: 4 -0.978669549970E-01 0.30218E-02 -0.77948E-04 11411 0.207E-02 0.326E-02
RMM: 5 -0.973688037556E-01 0.49815E-03 -0.25089E-05 11861 0.462E-03 0.913E-03
RMM: 6 -0.974398979275E-01 -0.71094E-04 -0.54524E-06 12026 0.187E-03 0.317E-03
RMM: 7 -0.974656501140E-01 -0.25752E-04 -0.95181E-07 12068 0.762E-04 0.188E-03
RMM: 8 -0.974824200507E-01 -0.16770E-04 -0.50911E-07 11909 0.496E-04 0.671E-04
RMM: 9 -0.974843624550E-01 -0.19424E-05 -0.41927E-07 12473 0.238E-04 0.402E-04
first order change of Fermi-energy -5.074264038762433E-003
force on displaced ion 84 direction 1 : -66.777 -14.804 -9.218
Born effective charge ion 84 direction 1 : -0.028 0.064 -0.122
Linear response progress:
Degree of freedom: 251/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111410400715E+00 -0.11141E+00 0.64074E-02 17123 0.333E-01
RMM: 2 -0.100745232302E+00 0.10665E-01 -0.80690E-03 10896 0.843E-02 0.242E-01
RMM: 3 -0.964821130190E-01 0.42631E-02 -0.30380E-03 11268 0.416E-02 0.120E-01
RMM: 4 -0.942102301021E-01 0.22719E-02 -0.44008E-04 11581 0.176E-02 0.464E-02
RMM: 5 -0.933488997842E-01 0.86133E-03 -0.54757E-05 11481 0.671E-03 0.909E-03
RMM: 6 -0.934798649313E-01 -0.13097E-03 -0.32476E-06 12016 0.182E-03 0.339E-03
RMM: 7 -0.935382909940E-01 -0.58426E-04 -0.72525E-07 12013 0.844E-04 0.135E-03
RMM: 8 -0.935604781003E-01 -0.22187E-04 -0.17504E-07 12103 0.327E-04 0.461E-04
RMM: 9 -0.935626157495E-01 -0.21376E-05 -0.13735E-07 12458 0.167E-04 0.225E-04
first order change of Fermi-energy -2.296223162568944E-002
force on displaced ion 84 direction 2 : -14.807 -41.256 23.394
Born effective charge ion 84 direction 2 : -0.096 -0.240 -0.090
Linear response progress:
Degree of freedom: 252/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114779813635E+00 -0.11478E+00 0.50444E-02 17534 0.341E-01
RMM: 2 -0.101788061947E+00 0.12992E-01 -0.79175E-03 10867 0.873E-02 0.246E-01
RMM: 3 -0.972695339291E-01 0.45185E-02 -0.32156E-03 11167 0.432E-02 0.121E-01
RMM: 4 -0.949380888543E-01 0.23314E-02 -0.43911E-04 11537 0.179E-02 0.473E-02
RMM: 5 -0.940136502072E-01 0.92444E-03 -0.59052E-05 11448 0.702E-03 0.933E-03
RMM: 6 -0.941294600610E-01 -0.11581E-03 -0.31382E-06 12024 0.186E-03 0.375E-03
RMM: 7 -0.941886699824E-01 -0.59210E-04 -0.14790E-06 11932 0.902E-04 0.147E-03
RMM: 8 -0.942143874957E-01 -0.25718E-04 -0.25605E-07 12030 0.362E-04 0.466E-04
RMM: 9 -0.942161972902E-01 -0.18098E-05 -0.15767E-07 12524 0.163E-04 0.262E-04
first order change of Fermi-energy 1.087584627323945E-003
force on displaced ion 84 direction 3 : -9.222 23.395 -40.963
Born effective charge ion 84 direction 3 : -0.084 0.010 -0.292
Linear response progress:
Degree of freedom: 253/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.131919814855E+00 -0.13192E+00 0.38384E-02 19392 0.405E-01
RMM: 2 -0.109105461494E+00 0.22814E-01 -0.12876E-02 11322 0.126E-01 0.285E-01
RMM: 3 -0.103251498255E+00 0.58540E-02 -0.49683E-03 11623 0.596E-02 0.139E-01
RMM: 4 -0.100949346864E+00 0.23022E-02 -0.61245E-04 11938 0.240E-02 0.660E-02
RMM: 5 -0.998145466741E-01 0.11348E-02 -0.12895E-04 11804 0.108E-02 0.243E-02
RMM: 6 -0.995245549029E-01 0.28999E-03 -0.15190E-05 12053 0.392E-03 0.669E-03
RMM: 7 -0.995732310678E-01 -0.48676E-04 -0.17885E-06 12180 0.131E-03 0.265E-03
RMM: 8 -0.996124378318E-01 -0.39207E-04 -0.59226E-07 12219 0.660E-04 0.143E-03
RMM: 9 -0.996332541629E-01 -0.20816E-04 -0.23849E-07 12217 0.412E-04 0.511E-04
RMM: 10 -0.996347996373E-01 -0.15455E-05 -0.81349E-08 12595 0.217E-04 0.312E-04
first order change of Fermi-energy 5.271332816383367E-002
force on displaced ion 85 direction 1 : -66.949 -25.161 7.989
Born effective charge ion 85 direction 1 : -1.540 -0.796 0.052
Linear response progress:
Degree of freedom: 254/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.103089754452E+00 -0.10309E+00 0.15546E-02 17389 0.335E-01
RMM: 2 -0.967945753553E-01 0.62952E-02 -0.67252E-03 11302 0.864E-02 0.220E-01
RMM: 3 -0.930974968866E-01 0.36971E-02 -0.17185E-03 11765 0.371E-02 0.107E-01
RMM: 4 -0.910028010611E-01 0.20947E-02 -0.37580E-04 11799 0.182E-02 0.378E-02
RMM: 5 -0.904963652224E-01 0.50644E-03 -0.50642E-05 12010 0.695E-03 0.150E-02
RMM: 6 -0.905406998923E-01 -0.44335E-04 -0.74759E-06 11971 0.259E-03 0.641E-03
RMM: 7 -0.906692064870E-01 -0.12851E-03 -0.15829E-06 11935 0.129E-03 0.198E-03
RMM: 8 -0.907045255885E-01 -0.35319E-04 -0.22163E-07 12321 0.470E-04 0.862E-04
RMM: 9 -0.907193550089E-01 -0.14829E-04 -0.52612E-08 12310 0.268E-04 0.388E-04
RMM: 10 -0.907211936056E-01 -0.18386E-05 -0.17994E-08 12737 0.152E-04 0.256E-04
first order change of Fermi-energy 3.290192544556092E-002
force on displaced ion 85 direction 2 : -25.163 -24.682 3.421
Born effective charge ion 85 direction 2 : -1.057 -0.548 0.028
Linear response progress:
Degree of freedom: 255/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136730926651E+00 -0.13673E+00 0.37474E-02 19304 0.411E-01
RMM: 2 -0.109955795276E+00 0.26775E-01 -0.13500E-02 11170 0.131E-01 0.265E-01
RMM: 3 -0.104803447427E+00 0.51523E-02 -0.36169E-03 11624 0.519E-02 0.135E-01
RMM: 4 -0.101993819924E+00 0.28096E-02 -0.59141E-04 11754 0.233E-02 0.555E-02
RMM: 5 -0.100840589399E+00 0.11532E-02 -0.10037E-04 11878 0.975E-03 0.178E-02
RMM: 6 -0.100700649191E+00 0.13994E-03 -0.10110E-05 12005 0.312E-03 0.627E-03
RMM: 7 -0.100766543015E+00 -0.65894E-04 -0.20448E-06 11993 0.143E-03 0.149E-03
RMM: 8 -0.100785258576E+00 -0.18716E-04 -0.18316E-07 12310 0.454E-04 0.808E-04
RMM: 9 -0.100790407238E+00 -0.51487E-05 -0.77480E-08 12362 0.219E-04 0.389E-04
first order change of Fermi-energy 2.177034415551393E-003
force on displaced ion 85 direction 3 : 7.990 3.422 -56.037
Born effective charge ion 85 direction 3 : -0.066 -0.082 -0.030
Linear response progress:
Degree of freedom: 256/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125535081293E+00 -0.12554E+00 0.41063E-02 19423 0.390E-01
RMM: 2 -0.105255109888E+00 0.20280E-01 -0.11538E-02 11281 0.121E-01 0.262E-01
RMM: 3 -0.100532562155E+00 0.47225E-02 -0.39441E-03 11534 0.538E-02 0.135E-01
RMM: 4 -0.985908921919E-01 0.19417E-02 -0.55675E-04 11739 0.228E-02 0.679E-02
RMM: 5 -0.973737931488E-01 0.12171E-02 -0.13672E-04 11617 0.109E-02 0.236E-02
RMM: 6 -0.970942925076E-01 0.27950E-03 -0.13687E-05 11912 0.375E-03 0.787E-03
RMM: 7 -0.971369620131E-01 -0.42670E-04 -0.21608E-06 12098 0.140E-03 0.380E-03
RMM: 8 -0.971902551126E-01 -0.53293E-04 -0.53315E-07 11990 0.730E-04 0.107E-03
RMM: 9 -0.972113214772E-01 -0.21066E-04 -0.13023E-07 12393 0.303E-04 0.380E-04
RMM: 10 -0.972120676570E-01 -0.74618E-06 -0.10172E-07 12704 0.159E-04 0.219E-04
first order change of Fermi-energy 7.691810945642530E-003
force on displaced ion 86 direction 1 : -56.494 -23.498 5.160
Born effective charge ion 86 direction 1 : -0.072 0.128 0.127
Linear response progress:
Degree of freedom: 257/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107254776517E+00 -0.10725E+00 0.12246E-02 18141 0.342E-01
RMM: 2 -0.968242315731E-01 0.10431E-01 -0.75387E-03 11213 0.947E-02 0.231E-01
RMM: 3 -0.929342510093E-01 0.38900E-02 -0.22459E-03 11718 0.410E-02 0.112E-01
RMM: 4 -0.910739038598E-01 0.18603E-02 -0.31648E-04 11844 0.171E-02 0.463E-02
RMM: 5 -0.903058765275E-01 0.76803E-03 -0.67729E-05 11819 0.790E-03 0.148E-02
RMM: 6 -0.903163813330E-01 -0.10505E-04 -0.66855E-06 11906 0.254E-03 0.619E-03
RMM: 7 -0.904531869905E-01 -0.13681E-03 -0.16536E-06 11954 0.128E-03 0.182E-03
RMM: 8 -0.904769024265E-01 -0.23715E-04 -0.22207E-07 12298 0.419E-04 0.733E-04
RMM: 9 -0.904861369483E-01 -0.92345E-05 -0.10580E-07 12298 0.212E-04 0.279E-04
first order change of Fermi-energy -3.061264706549771E-003
force on displaced ion 86 direction 2 : -23.496 -28.607 -2.582
Born effective charge ion 86 direction 2 : 0.133 0.076 0.092
Linear response progress:
Degree of freedom: 258/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127867262641E+00 -0.12787E+00 0.30742E-02 19154 0.392E-01
RMM: 2 -0.104908182960E+00 0.22959E-01 -0.12736E-02 11279 0.124E-01 0.232E-01
RMM: 3 -0.101028060204E+00 0.38801E-02 -0.24913E-03 11584 0.449E-02 0.121E-01
RMM: 4 -0.986721423306E-01 0.23559E-02 -0.62155E-04 11810 0.229E-02 0.492E-02
RMM: 5 -0.979799742837E-01 0.69217E-03 -0.80680E-05 11870 0.846E-03 0.209E-02
RMM: 6 -0.978360927462E-01 0.14388E-03 -0.13788E-05 11758 0.354E-03 0.629E-03
RMM: 7 -0.978635008192E-01 -0.27408E-04 -0.15396E-06 12144 0.120E-03 0.283E-03
RMM: 8 -0.978966800966E-01 -0.33179E-04 -0.44141E-07 12093 0.583E-04 0.103E-03
RMM: 9 -0.979182588175E-01 -0.21579E-04 -0.18029E-07 12208 0.306E-04 0.347E-04
RMM: 10 -0.979183231434E-01 -0.64326E-07 -0.21431E-07 12764 0.148E-04 0.183E-04
first order change of Fermi-energy -1.665514288995418E-002
force on displaced ion 86 direction 3 : 5.161 -2.582 -51.197
Born effective charge ion 86 direction 3 : 0.443 0.184 -0.239
Linear response progress:
Degree of freedom: 259/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110396523132E+00 -0.11040E+00 0.39570E-02 18078 0.351E-01
RMM: 2 -0.981529929696E-01 0.12244E-01 -0.81341E-03 11218 0.954E-02 0.229E-01
RMM: 3 -0.943506724981E-01 0.38023E-02 -0.24787E-03 11645 0.427E-02 0.114E-01
RMM: 4 -0.923769323710E-01 0.19737E-02 -0.39949E-04 11806 0.188E-02 0.477E-02
RMM: 5 -0.916365002580E-01 0.74043E-03 -0.65508E-05 11876 0.781E-03 0.171E-02
RMM: 6 -0.915958882069E-01 0.40612E-04 -0.42397E-06 11886 0.287E-03 0.596E-03
RMM: 7 -0.916988256302E-01 -0.10294E-03 0.18925E-06 12061 0.118E-03 0.255E-03
RMM: 8 -0.917417977543E-01 -0.42972E-04 0.45181E-06 12199 0.571E-04 0.792E-04
RMM: 9 -0.917546189958E-01 -0.12821E-04 0.44577E-06 12354 0.227E-04 0.355E-04
RMM: 10 -0.917559552948E-01 -0.13363E-05 0.48836E-06 12768 0.147E-04 0.214E-04
first order change of Fermi-energy 2.254876981181431E-002
force on displaced ion 87 direction 1 : -37.563 -20.619 -3.090
Born effective charge ion 87 direction 1 : -0.501 -0.279 0.076
Linear response progress:
Degree of freedom: 260/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104860739084E+00 -0.10486E+00 0.30712E-02 17707 0.338E-01
RMM: 2 -0.939788331027E-01 0.10882E-01 -0.74457E-03 11200 0.896E-02 0.222E-01
RMM: 3 -0.909463411632E-01 0.30325E-02 -0.18222E-03 11691 0.370E-02 0.115E-01
RMM: 4 -0.890171126215E-01 0.19292E-02 -0.39808E-04 11818 0.182E-02 0.410E-02
RMM: 5 -0.885199825262E-01 0.49713E-03 -0.46465E-05 11928 0.661E-03 0.143E-02
RMM: 6 -0.885698908256E-01 -0.49908E-04 -0.62205E-06 11897 0.241E-03 0.563E-03
RMM: 7 -0.887011758778E-01 -0.13129E-03 -0.13027E-06 11916 0.114E-03 0.210E-03
RMM: 8 -0.887401765328E-01 -0.39001E-04 -0.27462E-07 12271 0.487E-04 0.717E-04
RMM: 9 -0.887494228043E-01 -0.92463E-05 -0.60809E-08 12204 0.210E-04 0.324E-04
first order change of Fermi-energy 4.868386127976354E-003
force on displaced ion 87 direction 2 : -20.613 -33.638 -11.277
Born effective charge ion 87 direction 2 : -0.215 -0.154 0.097
Linear response progress:
Degree of freedom: 261/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125467006569E+00 -0.12547E+00 0.41661E-02 18424 0.368E-01
RMM: 2 -0.104600880635E+00 0.20866E-01 -0.10549E-02 11350 0.106E-01 0.243E-01
RMM: 3 -0.101235439256E+00 0.33654E-02 -0.24970E-03 11670 0.423E-02 0.127E-01
RMM: 4 -0.990486551485E-01 0.21868E-02 -0.46830E-04 11750 0.195E-02 0.498E-02
RMM: 5 -0.981158211661E-01 0.93283E-03 -0.76856E-05 11720 0.821E-03 0.165E-02
RMM: 6 -0.980292053344E-01 0.86616E-04 -0.98116E-06 11864 0.305E-03 0.598E-03
RMM: 7 -0.980715189971E-01 -0.42314E-04 -0.18663E-06 12021 0.127E-03 0.261E-03
RMM: 8 -0.980970481883E-01 -0.25529E-04 -0.48829E-07 12210 0.634E-04 0.108E-03
RMM: 9 -0.981108943924E-01 -0.13846E-04 -0.15439E-07 12179 0.335E-04 0.467E-04
RMM: 10 -0.981119044547E-01 -0.10101E-05 -0.37658E-08 12583 0.182E-04 0.305E-04
first order change of Fermi-energy -2.085664916351426E-003
force on displaced ion 87 direction 3 : -3.090 -11.278 -62.501
Born effective charge ion 87 direction 3 : 0.344 0.266 0.052
Linear response progress:
Degree of freedom: 262/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116762924281E+00 -0.11676E+00 0.68007E-02 18279 0.370E-01
RMM: 2 -0.103029127900E+00 0.13734E-01 -0.83391E-03 11311 0.990E-02 0.257E-01
RMM: 3 -0.984732168957E-01 0.45559E-02 -0.34898E-03 11610 0.485E-02 0.128E-01
RMM: 4 -0.963151194004E-01 0.21581E-02 -0.40635E-04 11817 0.191E-02 0.556E-02
RMM: 5 -0.952969451248E-01 0.10182E-02 -0.87637E-05 11759 0.903E-03 0.188E-02
RMM: 6 -0.952236126843E-01 0.73332E-04 -0.12116E-05 11941 0.326E-03 0.651E-03
RMM: 7 -0.953143537304E-01 -0.90741E-04 -0.16774E-06 11969 0.130E-03 0.259E-03
RMM: 8 -0.953583396178E-01 -0.43986E-04 -0.44563E-07 12275 0.614E-04 0.783E-04
RMM: 9 -0.953674814472E-01 -0.91418E-05 -0.82836E-08 12414 0.207E-04 0.383E-04
first order change of Fermi-energy -2.301571330416419E-002
force on displaced ion 88 direction 1 : -50.604 -26.050 -3.276
Born effective charge ion 88 direction 1 : 0.177 0.218 0.177
Linear response progress:
Degree of freedom: 263/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.101674339179E+00 -0.10167E+00 0.47426E-02 17172 0.332E-01
RMM: 2 -0.947622704585E-01 0.69121E-02 -0.64888E-03 11280 0.820E-02 0.225E-01
RMM: 3 -0.914252644839E-01 0.33370E-02 -0.21079E-03 11729 0.386E-02 0.114E-01
RMM: 4 -0.896256059891E-01 0.17997E-02 -0.32739E-04 11850 0.169E-02 0.449E-02
RMM: 5 -0.890298858777E-01 0.59572E-03 -0.54118E-05 11896 0.719E-03 0.160E-02
RMM: 6 -0.890647053120E-01 -0.34819E-04 -0.84225E-06 11953 0.269E-03 0.605E-03
RMM: 7 -0.892162367747E-01 -0.15153E-03 -0.13414E-06 11893 0.119E-03 0.169E-03
RMM: 8 -0.892568818284E-01 -0.40645E-04 -0.18150E-07 12370 0.428E-04 0.645E-04
RMM: 9 -0.892636061640E-01 -0.67243E-05 -0.19460E-08 12475 0.180E-04 0.306E-04
first order change of Fermi-energy -1.493616291048383E-002
force on displaced ion 88 direction 2 : -26.051 -31.898 -1.664
Born effective charge ion 88 direction 2 : 0.437 0.185 0.037
Linear response progress:
Degree of freedom: 264/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126645820214E+00 -0.12665E+00 0.35955E-02 18754 0.372E-01
RMM: 2 -0.104081711223E+00 0.22564E-01 -0.98696E-03 11207 0.107E-01 0.242E-01
RMM: 3 -0.100485625383E+00 0.35961E-02 -0.22561E-03 11757 0.404E-02 0.126E-01
RMM: 4 -0.978604947378E-01 0.26251E-02 -0.60034E-04 11806 0.210E-02 0.406E-02
RMM: 5 -0.971671674750E-01 0.69333E-03 -0.38823E-05 12086 0.622E-03 0.126E-02
RMM: 6 -0.971511286283E-01 0.16039E-04 -0.64838E-06 12097 0.239E-03 0.539E-03
RMM: 7 -0.971874904192E-01 -0.36362E-04 -0.16734E-06 12085 0.110E-03 0.207E-03
RMM: 8 -0.972139085179E-01 -0.26418E-04 -0.80932E-07 12240 0.584E-04 0.960E-04
RMM: 9 -0.972209251931E-01 -0.70167E-05 -0.61333E-07 12405 0.290E-04 0.443E-04
first order change of Fermi-energy 2.082044884255119E-003
force on displaced ion 88 direction 3 : -3.275 -1.664 -57.824
Born effective charge ion 88 direction 3 : -0.019 0.007 0.138
Linear response progress:
Degree of freedom: 265/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119764414729E+00 -0.11976E+00 0.46824E-02 17991 0.362E-01
RMM: 2 -0.104182861662E+00 0.15582E-01 -0.85987E-03 11179 0.978E-02 0.265E-01
RMM: 3 -0.995488349812E-01 0.46340E-02 -0.34963E-03 11564 0.479E-02 0.131E-01
RMM: 4 -0.972724496079E-01 0.22764E-02 -0.42900E-04 11806 0.193E-02 0.546E-02
RMM: 5 -0.962151789678E-01 0.10573E-02 -0.86233E-05 11776 0.881E-03 0.160E-02
RMM: 6 -0.961658984908E-01 0.49280E-04 -0.98271E-06 12032 0.288E-03 0.629E-03
RMM: 7 -0.962622955976E-01 -0.96397E-04 -0.20124E-06 11977 0.141E-03 0.237E-03
RMM: 8 -0.962935126546E-01 -0.31217E-04 -0.35477E-07 12237 0.579E-04 0.835E-04
RMM: 9 -0.963016935608E-01 -0.81809E-05 -0.97143E-08 12369 0.238E-04 0.395E-04
first order change of Fermi-energy 3.609997383081653E-002
force on displaced ion 89 direction 1 : -55.701 -31.198 10.899
Born effective charge ion 89 direction 1 : -0.373 -0.205 -0.063
Linear response progress:
Degree of freedom: 266/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104706798064E+00 -0.10471E+00 0.34316E-02 17146 0.329E-01
RMM: 2 -0.963334717368E-01 0.83733E-02 -0.65529E-03 11081 0.823E-02 0.232E-01
RMM: 3 -0.927791983680E-01 0.35543E-02 -0.22670E-03 11601 0.394E-02 0.117E-01
RMM: 4 -0.908359947555E-01 0.19432E-02 -0.36762E-04 11814 0.178E-02 0.450E-02
RMM: 5 -0.901999214340E-01 0.63607E-03 -0.55702E-05 11878 0.723E-03 0.138E-02
RMM: 6 -0.902427395764E-01 -0.42818E-04 -0.58756E-06 12067 0.238E-03 0.568E-03
RMM: 7 -0.903965724779E-01 -0.15383E-03 -0.14694E-06 11970 0.124E-03 0.163E-03
RMM: 8 -0.904222337213E-01 -0.25661E-04 -0.20138E-07 12334 0.415E-04 0.644E-04
RMM: 9 -0.904295108440E-01 -0.72771E-05 -0.88372E-08 12511 0.187E-04 0.281E-04
first order change of Fermi-energy 1.572290247044972E-002
force on displaced ion 89 direction 2 : -31.200 -33.962 3.622
Born effective charge ion 89 direction 2 : -0.131 -0.161 -0.053
Linear response progress:
Degree of freedom: 267/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124795059691E+00 -0.12480E+00 0.76712E-02 18415 0.383E-01
RMM: 2 -0.106133563935E+00 0.18661E-01 -0.10014E-02 11106 0.108E-01 0.254E-01
RMM: 3 -0.101881441803E+00 0.42521E-02 -0.28409E-03 11576 0.448E-02 0.129E-01
RMM: 4 -0.992901090519E-01 0.25913E-02 -0.54119E-04 11685 0.209E-02 0.485E-02
RMM: 5 -0.983410636707E-01 0.94905E-03 -0.83476E-05 11893 0.869E-03 0.193E-02
RMM: 6 -0.982559434179E-01 0.85120E-04 -0.13046E-05 11826 0.334E-03 0.643E-03
RMM: 7 -0.983181431271E-01 -0.62200E-04 -0.19036E-06 12012 0.131E-03 0.201E-03
RMM: 8 -0.983506886756E-01 -0.32546E-04 -0.40485E-07 12302 0.590E-04 0.887E-04
RMM: 9 -0.983536140078E-01 -0.29253E-05 -0.65793E-08 12427 0.251E-04 0.482E-04
first order change of Fermi-energy 8.049524217712545E-003
force on displaced ion 89 direction 3 : 10.898 3.621 -60.772
Born effective charge ion 89 direction 3 : -0.394 -0.164 -0.074
Linear response progress:
Degree of freedom: 268/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116138895551E+00 -0.11614E+00 0.55632E-02 18559 0.384E-01
RMM: 2 -0.100823997101E+00 0.15315E-01 -0.87541E-03 11234 0.105E-01 0.234E-01
RMM: 3 -0.970877797504E-01 0.37362E-02 -0.26510E-03 11596 0.454E-02 0.119E-01
RMM: 4 -0.951560088566E-01 0.19318E-02 -0.32409E-04 11820 0.181E-02 0.502E-02
RMM: 5 -0.941897681318E-01 0.96624E-03 -0.70983E-05 11887 0.854E-03 0.135E-02
RMM: 6 -0.941974160182E-01 -0.76479E-05 -0.72062E-06 12070 0.274E-03 0.611E-03
first order change of Fermi-energy -4.448367988304502E-002
force on displaced ion 90 direction 1 : -47.979 -22.626 -0.498
Born effective charge ion 90 direction 1 : 1.223 0.696 -0.158
Linear response progress:
Degree of freedom: 269/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.100970865171E+00 -0.10097E+00 0.37593E-02 17253 0.342E-01
RMM: 2 -0.933346617765E-01 0.76362E-02 -0.72940E-03 11252 0.884E-02 0.199E-01
RMM: 3 -0.907484969237E-01 0.25862E-02 -0.14333E-03 11744 0.341E-02 0.104E-01
RMM: 4 -0.891155568793E-01 0.16329E-02 -0.27854E-04 11777 0.161E-02 0.374E-02
RMM: 5 -0.886471104065E-01 0.46845E-03 -0.40903E-05 11957 0.641E-03 0.131E-02
RMM: 6 -0.887132160938E-01 -0.66106E-04 -0.60786E-06 11996 0.234E-03 0.569E-03
RMM: 7 -0.888624157496E-01 -0.14920E-03 -0.18639E-06 11875 0.126E-03 0.144E-03
RMM: 8 -0.888899108452E-01 -0.27495E-04 -0.23643E-07 12389 0.394E-04 0.658E-04
RMM: 9 -0.888958262370E-01 -0.59154E-05 0.23990E-08 12455 0.204E-04 0.297E-04
first order change of Fermi-energy -1.178774341585864E-002
force on displaced ion 90 direction 2 : -22.534 -31.745 -0.561
Born effective charge ion 90 direction 2 : 0.331 0.230 -0.067
Linear response progress:
Degree of freedom: 270/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128175156515E+00 -0.12818E+00 0.75466E-02 18728 0.403E-01
RMM: 2 -0.107230456913E+00 0.20945E-01 -0.10715E-02 11006 0.118E-01 0.260E-01
RMM: 3 -0.102311335765E+00 0.49191E-02 -0.41981E-03 11387 0.540E-02 0.128E-01
RMM: 4 -0.100335632332E+00 0.19757E-02 -0.38352E-04 11696 0.193E-02 0.610E-02
RMM: 5 -0.990525208667E-01 0.12831E-02 -0.11361E-04 11594 0.103E-02 0.183E-02
RMM: 6 -0.988804450897E-01 0.17208E-03 -0.13092E-05 11876 0.332E-03 0.600E-03
RMM: 7 -0.989567208847E-01 -0.76276E-04 -0.22487E-06 11930 0.152E-03 0.190E-03
RMM: 8 -0.989729625709E-01 -0.16242E-04 -0.32429E-07 12217 0.515E-04 0.844E-04
RMM: 9 -0.989777743774E-01 -0.48118E-05 -0.14330E-07 12259 0.221E-04 0.406E-04
first order change of Fermi-energy -6.825583040770411E-003
force on displaced ion 90 direction 3 : -0.501 -0.561 -49.959
Born effective charge ion 90 direction 3 : -0.096 -0.119 0.021
Linear response progress:
Degree of freedom: 271/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129012448657E+00 -0.12901E+00 0.88035E-02 19818 0.436E-01
RMM: 2 -0.102952849816E+00 0.26060E-01 -0.15059E-02 11584 0.134E-01 0.278E-01
RMM: 3 -0.100134312516E+00 0.28185E-02 -0.33470E-03 11587 0.519E-02 0.147E-01
RMM: 4 -0.988770713129E-01 0.12572E-02 -0.25138E-04 11959 0.172E-02 0.712E-02
RMM: 5 -0.978533925574E-01 0.10237E-02 -0.15092E-04 11588 0.126E-02 0.192E-02
RMM: 6 -0.977712706181E-01 0.82122E-04 -0.13727E-05 12173 0.354E-03 0.850E-03
RMM: 7 -0.978543063207E-01 -0.83036E-04 -0.20326E-06 11961 0.178E-03 0.378E-03
RMM: 8 -0.978905075156E-01 -0.36201E-04 -0.36338E-07 12093 0.104E-03 0.143E-03
RMM: 9 -0.978897985648E-01 0.70895E-06 -0.18805E-07 12325 0.466E-04 0.766E-04
first order change of Fermi-energy -7.330564989235233E-002
force on displaced ion 91 direction 1 : -65.288 -18.837 -2.673
Born effective charge ion 91 direction 1 : 2.558 1.099 -0.122
Linear response progress:
Degree of freedom: 272/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.893086145899E-01 -0.89309E-01 0.39662E-02 17364 0.337E-01
RMM: 2 -0.836331256549E-01 0.56755E-02 -0.67786E-03 11604 0.848E-02 0.198E-01
RMM: 3 -0.830506384572E-01 0.58249E-03 -0.85698E-04 11829 0.281E-02 0.110E-01
RMM: 4 -0.825793422011E-01 0.47130E-03 -0.12763E-04 11842 0.124E-02 0.383E-02
RMM: 5 -0.824603076167E-01 0.11903E-03 -0.32541E-05 11828 0.602E-03 0.974E-03
RMM: 6 -0.825753154589E-01 -0.11501E-03 -0.20190E-06 12181 0.179E-03 0.482E-03
RMM: 7 -0.827354053752E-01 -0.16009E-03 0.30701E-07 11996 0.128E-03 0.174E-03
RMM: 8 -0.827559863596E-01 -0.20581E-04 0.19642E-06 12304 0.488E-04 0.907E-04
RMM: 9 -0.827550408612E-01 0.94550E-06 0.25496E-06 12211 0.278E-04 0.452E-04
first order change of Fermi-energy -3.353052781304156E-002
force on displaced ion 91 direction 2 : -18.846 -26.530 -2.446
Born effective charge ion 91 direction 2 : 0.742 0.787 0.068
Linear response progress:
Degree of freedom: 273/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115724848715E+00 -0.11572E+00 0.21930E-01 19566 0.449E-01
RMM: 2 -0.955256531272E-01 0.20199E-01 -0.13427E-02 11478 0.129E-01 0.247E-01
RMM: 3 -0.939674584903E-01 0.15582E-02 -0.14794E-03 11590 0.351E-02 0.142E-01
RMM: 4 -0.928478896693E-01 0.11196E-02 -0.66703E-04 11706 0.243E-02 0.719E-02
RMM: 5 -0.920382283350E-01 0.80966E-03 -0.15461E-04 11931 0.111E-02 0.217E-02
RMM: 6 -0.919865339438E-01 0.51694E-04 -0.17344E-05 11816 0.427E-03 0.841E-03
RMM: 7 -0.920452052906E-01 -0.58671E-04 -0.38924E-06 12160 0.162E-03 0.443E-03
RMM: 8 -0.920765200383E-01 -0.31315E-04 -0.19558E-06 11894 0.120E-03 0.156E-03
RMM: 9 -0.920782542414E-01 -0.17342E-05 -0.82030E-07 12341 0.517E-04 0.866E-04
first order change of Fermi-energy 3.070453177844712E-002
force on displaced ion 91 direction 3 : -2.676 -2.443 -40.977
Born effective charge ion 91 direction 3 : -0.474 -0.004 1.365
Linear response progress:
Degree of freedom: 274/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113649699263E+00 -0.11365E+00 0.11384E-01 19622 0.421E-01
RMM: 2 -0.943825172375E-01 0.19267E-01 -0.13477E-02 11359 0.129E-01 0.232E-01
RMM: 3 -0.930980213665E-01 0.12845E-02 -0.18499E-03 11575 0.397E-02 0.134E-01
RMM: 4 -0.924606276653E-01 0.63739E-03 -0.45252E-04 11716 0.205E-02 0.736E-02
RMM: 5 -0.918699555191E-01 0.59067E-03 -0.13502E-04 11662 0.108E-02 0.228E-02
RMM: 6 -0.917690507471E-01 0.10090E-03 -0.13690E-05 11861 0.384E-03 0.711E-03
RMM: 7 -0.918188589067E-01 -0.49808E-04 -0.19630E-06 12207 0.130E-03 0.388E-03
RMM: 8 -0.918648396718E-01 -0.45981E-04 -0.89553E-07 11917 0.872E-04 0.130E-03
RMM: 9 -0.918746774941E-01 -0.98378E-05 -0.33213E-07 12355 0.427E-04 0.683E-04
first order change of Fermi-energy -4.122234030645711E-003
force on displaced ion 92 direction 1 : -49.488 -11.476 6.440
Born effective charge ion 92 direction 1 : 1.119 0.243 0.109
Linear response progress:
Degree of freedom: 275/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.866400403897E-01 -0.86640E-01 0.31898E-02 17419 0.329E-01
RMM: 2 -0.811109532173E-01 0.55291E-02 -0.63522E-03 11543 0.825E-02 0.183E-01
RMM: 3 -0.809079776190E-01 0.20298E-03 -0.47265E-04 11795 0.223E-02 0.106E-01
RMM: 4 -0.805445192383E-01 0.36346E-03 -0.20568E-04 11681 0.151E-02 0.343E-02
RMM: 5 -0.805488462994E-01 -0.43271E-05 -0.40551E-05 12071 0.557E-03 0.120E-02
RMM: 6 -0.807203965950E-01 -0.17155E-03 -0.41883E-06 11965 0.213E-03 0.444E-03
RMM: 7 -0.808587429455E-01 -0.13835E-03 -0.10722E-06 12177 0.105E-03 0.161E-03
RMM: 8 -0.808903636605E-01 -0.31621E-04 -0.20278E-07 12256 0.434E-04 0.754E-04
RMM: 9 -0.808947912559E-01 -0.44276E-05 -0.51536E-08 12332 0.232E-04 0.417E-04
first order change of Fermi-energy 6.020677683082898E-003
force on displaced ion 92 direction 2 : -11.484 -24.612 -0.759
Born effective charge ion 92 direction 2 : 0.300 0.337 0.092
Linear response progress:
Degree of freedom: 276/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119855938282E+00 -0.11986E+00 0.27616E-01 19421 0.456E-01
RMM: 2 -0.102266973333E+00 0.17589E-01 -0.13790E-02 11358 0.126E-01 0.268E-01
RMM: 3 -0.100008583355E+00 0.22584E-02 -0.19473E-03 11398 0.408E-02 0.147E-01
RMM: 4 -0.983356428024E-01 0.16729E-02 -0.43178E-04 11682 0.209E-02 0.637E-02
RMM: 5 -0.974076134829E-01 0.92803E-03 -0.13567E-04 11787 0.113E-02 0.196E-02
RMM: 6 -0.973262535628E-01 0.81360E-04 -0.14388E-05 11963 0.362E-03 0.858E-03
RMM: 7 -0.973782796901E-01 -0.52026E-04 -0.35858E-06 12051 0.171E-03 0.537E-03
RMM: 8 -0.974028848090E-01 -0.24605E-04 -0.16653E-06 11990 0.139E-03 0.164E-03
RMM: 9 -0.973935909047E-01 0.92939E-05 0.16053E-07 12268 0.627E-04 0.854E-04
first order change of Fermi-energy 3.071453935495905E-002
force on displaced ion 92 direction 3 : 6.437 -0.762 -52.402
Born effective charge ion 92 direction 3 : -0.353 -0.369 1.466
Linear response progress:
Degree of freedom: 277/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125661889174E+00 -0.12566E+00 0.78528E-02 18848 0.405E-01
RMM: 2 -0.106470755373E+00 0.19191E-01 -0.99511E-03 11185 0.113E-01 0.264E-01
RMM: 3 -0.101738124609E+00 0.47326E-02 -0.39681E-03 11555 0.542E-02 0.130E-01
RMM: 4 -0.995897740173E-01 0.21484E-02 -0.39039E-04 11771 0.198E-02 0.579E-02
RMM: 5 -0.983732323646E-01 0.12165E-02 -0.95572E-05 11793 0.100E-02 0.173E-02
RMM: 6 -0.983208267388E-01 0.52406E-04 -0.11211E-05 11984 0.344E-03 0.679E-03
RMM: 7 -0.983925138461E-01 -0.71687E-04 -0.18243E-06 11934 0.139E-03 0.200E-03
RMM: 8 -0.984269816212E-01 -0.34468E-04 -0.28590E-07 12295 0.539E-04 0.871E-04
RMM: 9 -0.984339949992E-01 -0.70134E-05 0.71911E-09 12445 0.243E-04 0.386E-04
first order change of Fermi-energy -2.162751694505527E-002
force on displaced ion 93 direction 1 : -59.455 -15.707 -15.814
Born effective charge ion 93 direction 1 : -0.225 -0.121 0.098
Linear response progress:
Degree of freedom: 278/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105373945259E+00 -0.10537E+00 0.52692E-02 17513 0.360E-01
RMM: 2 -0.969392866832E-01 0.84347E-02 -0.74460E-03 11138 0.940E-02 0.217E-01
RMM: 3 -0.936042712313E-01 0.33350E-02 -0.21118E-03 11618 0.406E-02 0.110E-01
RMM: 4 -0.919099934980E-01 0.16943E-02 -0.29309E-04 11815 0.174E-02 0.469E-02
RMM: 5 -0.911491602868E-01 0.76083E-03 -0.73174E-05 11831 0.862E-03 0.157E-02
RMM: 6 -0.911374525211E-01 0.11708E-04 -0.88668E-06 11991 0.292E-03 0.592E-03
RMM: 7 -0.912723017564E-01 -0.13485E-03 -0.27861E-06 12069 0.134E-03 0.175E-03
RMM: 8 -0.913008713898E-01 -0.28570E-04 -0.18771E-06 12416 0.466E-04 0.788E-04
RMM: 9 -0.913083870629E-01 -0.75157E-05 -0.19261E-06 12450 0.220E-04 0.358E-04
first order change of Fermi-energy 1.158496466886483E-002
force on displaced ion 93 direction 2 : -15.708 -30.917 8.635
Born effective charge ion 93 direction 2 : 0.252 0.158 0.210
Linear response progress:
Degree of freedom: 279/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114365937013E+00 -0.11437E+00 0.75357E-02 18147 0.383E-01
RMM: 2 -0.101396351991E+00 0.12970E-01 -0.85264E-03 11178 0.105E-01 0.242E-01
RMM: 3 -0.971883025720E-01 0.42080E-02 -0.33326E-03 11583 0.496E-02 0.119E-01
RMM: 4 -0.954517705392E-01 0.17365E-02 -0.31127E-04 11777 0.183E-02 0.566E-02
RMM: 5 -0.944157614424E-01 0.10360E-02 -0.10464E-04 11797 0.101E-02 0.189E-02
RMM: 6 -0.942995305798E-01 0.11623E-03 -0.11879E-05 11948 0.346E-03 0.607E-03
RMM: 7 -0.944061005345E-01 -0.10657E-03 -0.16697E-06 12046 0.136E-03 0.223E-03
RMM: 8 -0.944414001947E-01 -0.35300E-04 -0.31845E-07 12228 0.585E-04 0.898E-04
RMM: 9 -0.944487600245E-01 -0.73598E-05 -0.56304E-08 12331 0.216E-04 0.394E-04
first order change of Fermi-energy -5.553095921265738E-002
force on displaced ion 93 direction 3 : -15.815 8.636 -41.083
Born effective charge ion 93 direction 3 : 0.096 0.097 -0.239
Linear response progress:
Degree of freedom: 280/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128546919285E+00 -0.12855E+00 0.54039E-02 18870 0.392E-01
RMM: 2 -0.106202426705E+00 0.22344E-01 -0.10716E-02 11258 0.113E-01 0.256E-01
RMM: 3 -0.102088268373E+00 0.41142E-02 -0.27435E-03 11719 0.462E-02 0.132E-01
RMM: 4 -0.993635821554E-01 0.27247E-02 -0.64743E-04 11743 0.237E-02 0.509E-02
RMM: 5 -0.986382508619E-01 0.72533E-03 -0.87829E-05 11829 0.917E-03 0.238E-02
RMM: 6 -0.984529226964E-01 0.18533E-03 -0.17511E-05 11791 0.409E-03 0.593E-03
RMM: 7 -0.984856697280E-01 -0.32747E-04 -0.14629E-06 12123 0.119E-03 0.268E-03
RMM: 8 -0.985177207126E-01 -0.32051E-04 -0.56351E-07 12102 0.671E-04 0.103E-03
RMM: 9 -0.985286431120E-01 -0.10922E-04 -0.19343E-07 12264 0.299E-04 0.468E-04
RMM: 10 -0.985282304954E-01 0.41262E-06 -0.20477E-07 12514 0.196E-04 0.223E-04
first order change of Fermi-energy -4.835683727565376E-002
force on displaced ion 94 direction 1 : -66.086 -4.998 -14.183
Born effective charge ion 94 direction 1 : 0.354 0.130 -0.276
Linear response progress:
Degree of freedom: 281/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.102159765715E+00 -0.10216E+00 0.36195E-02 17354 0.335E-01
RMM: 2 -0.942558329346E-01 0.79039E-02 -0.69878E-03 11197 0.855E-02 0.211E-01
RMM: 3 -0.912371981059E-01 0.30186E-02 -0.15860E-03 11684 0.356E-02 0.109E-01
RMM: 4 -0.893212543122E-01 0.19159E-02 -0.38241E-04 11738 0.186E-02 0.418E-02
RMM: 5 -0.888517415203E-01 0.46951E-03 -0.62105E-05 11898 0.756E-03 0.176E-02
RMM: 6 -0.888721572662E-01 -0.20416E-04 -0.86933E-06 11914 0.293E-03 0.609E-03
RMM: 7 -0.889937856257E-01 -0.12163E-03 -0.12963E-06 12079 0.117E-03 0.247E-03
RMM: 8 -0.890438106488E-01 -0.50025E-04 -0.28726E-07 12166 0.558E-04 0.772E-04
RMM: 9 -0.890574219896E-01 -0.13611E-04 0.17305E-08 12298 0.217E-04 0.317E-04
RMM: 10 -0.890580283962E-01 -0.60641E-06 0.29255E-08 12570 0.138E-04 0.144E-04
first order change of Fermi-energy -9.270595707344675E-003
force on displaced ion 94 direction 2 : -5.002 -29.126 16.568
Born effective charge ion 94 direction 2 : -0.212 -0.030 -0.190
Linear response progress:
Degree of freedom: 282/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110739874232E+00 -0.11074E+00 0.22672E-02 17835 0.348E-01
RMM: 2 -0.971148217814E-01 0.13625E-01 -0.80025E-03 11214 0.931E-02 0.214E-01
RMM: 3 -0.942610818881E-01 0.28537E-02 -0.15688E-03 11755 0.353E-02 0.112E-01
RMM: 4 -0.922095267634E-01 0.20516E-02 -0.40066E-04 11753 0.185E-02 0.383E-02
RMM: 5 -0.917087566691E-01 0.50077E-03 -0.46713E-05 11948 0.677E-03 0.147E-02
RMM: 6 -0.917255758051E-01 -0.16819E-04 -0.75339E-06 11918 0.263E-03 0.555E-03
RMM: 7 -0.918210778606E-01 -0.95502E-04 -0.13290E-06 12060 0.113E-03 0.210E-03
RMM: 8 -0.918577145897E-01 -0.36637E-04 -0.31090E-07 12257 0.527E-04 0.826E-04
RMM: 9 -0.918684738169E-01 -0.10759E-04 -0.86490E-08 12337 0.228E-04 0.342E-04
RMM: 10 -0.918692183149E-01 -0.74450E-06 -0.63237E-08 12596 0.149E-04 0.163E-04
first order change of Fermi-energy 1.381564789595391E-002
force on displaced ion 94 direction 3 : -14.185 16.567 -39.254
Born effective charge ion 94 direction 3 : -0.120 -0.112 0.077
Linear response progress:
Degree of freedom: 283/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137457327663E+00 -0.13746E+00 0.50259E-02 19585 0.425E-01
RMM: 2 -0.112286358854E+00 0.25171E-01 -0.13407E-02 11167 0.134E-01 0.296E-01
RMM: 3 -0.105992754489E+00 0.62936E-02 -0.57790E-03 11595 0.646E-02 0.144E-01
RMM: 4 -0.103678347829E+00 0.23144E-02 -0.45116E-04 11687 0.222E-02 0.704E-02
RMM: 5 -0.102000356196E+00 0.16780E-02 -0.17473E-04 11726 0.131E-02 0.219E-02
RMM: 6 -0.101767166422E+00 0.23319E-03 -0.17302E-05 12051 0.419E-03 0.732E-03
RMM: 7 -0.101846926211E+00 -0.79760E-04 -0.27934E-06 12029 0.169E-03 0.212E-03
RMM: 8 -0.101870629193E+00 -0.23703E-04 -0.44087E-07 12272 0.602E-04 0.107E-03
RMM: 9 -0.101875224117E+00 -0.45949E-05 -0.20414E-07 12368 0.292E-04 0.500E-04
first order change of Fermi-energy 6.612639945340337E-002
force on displaced ion 95 direction 1 : -62.702 -20.880 1.772
Born effective charge ion 95 direction 1 : -0.587 -0.261 0.432
Linear response progress:
Degree of freedom: 284/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110783328827E+00 -0.11078E+00 0.34098E-02 18287 0.366E-01
RMM: 2 -0.100191231213E+00 0.10592E-01 -0.85569E-03 11416 0.103E-01 0.245E-01
RMM: 3 -0.958358423681E-01 0.43554E-02 -0.29503E-03 11703 0.480E-02 0.122E-01
RMM: 4 -0.939049628922E-01 0.19309E-02 -0.43675E-04 11745 0.209E-02 0.560E-02
RMM: 5 -0.930467341282E-01 0.85823E-03 -0.10972E-04 11798 0.103E-02 0.203E-02
RMM: 6 -0.929243824628E-01 0.12235E-03 -0.10366E-05 11937 0.337E-03 0.657E-03
RMM: 7 -0.930374122376E-01 -0.11303E-03 -0.15317E-06 12144 0.128E-03 0.241E-03
RMM: 8 -0.930769751345E-01 -0.39563E-04 -0.35453E-07 12286 0.551E-04 0.115E-03
RMM: 9 -0.931004027321E-01 -0.23428E-04 -0.15185E-07 12285 0.313E-04 0.341E-04
RMM: 10 -0.931019740827E-01 -0.15714E-05 -0.72948E-08 12940 0.161E-04 0.178E-04
first order change of Fermi-energy 4.665872178735153E-002
force on displaced ion 95 direction 2 : -20.884 -37.298 25.354
Born effective charge ion 95 direction 2 : -0.228 -0.227 0.451
Linear response progress:
Degree of freedom: 285/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123694268653E+00 -0.12369E+00 0.40107E-02 19099 0.403E-01
RMM: 2 -0.105431380110E+00 0.18263E-01 -0.11136E-02 11250 0.122E-01 0.262E-01
RMM: 3 -0.100316471850E+00 0.51149E-02 -0.36784E-03 11642 0.541E-02 0.126E-01
RMM: 4 -0.981065275030E-01 0.22099E-02 -0.48861E-04 11849 0.220E-02 0.558E-02
RMM: 5 -0.971249603893E-01 0.98157E-03 -0.10148E-04 11837 0.101E-02 0.202E-02
RMM: 6 -0.969775070296E-01 0.14745E-03 -0.13625E-05 12003 0.372E-03 0.653E-03
RMM: 7 -0.970387258233E-01 -0.61219E-04 -0.14246E-06 12087 0.128E-03 0.243E-03
RMM: 8 -0.970843360463E-01 -0.45610E-04 -0.35536E-07 12193 0.619E-04 0.118E-03
RMM: 9 -0.971009687785E-01 -0.16633E-04 -0.10018E-07 12227 0.322E-04 0.392E-04
RMM: 10 -0.971013583587E-01 -0.38958E-06 -0.10573E-07 12565 0.165E-04 0.206E-04
first order change of Fermi-energy -3.401610343908290E-002
force on displaced ion 95 direction 3 : 1.774 25.355 -48.719
Born effective charge ion 95 direction 3 : 0.231 0.224 -0.518
Linear response progress:
Degree of freedom: 286/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129640104119E+00 -0.12964E+00 0.77067E-02 18834 0.411E-01
RMM: 2 -0.109151784568E+00 0.20488E-01 -0.99596E-03 11004 0.114E-01 0.294E-01
RMM: 3 -0.103044559156E+00 0.61072E-02 -0.58100E-03 11425 0.632E-02 0.141E-01
RMM: 4 -0.100665319755E+00 0.23792E-02 -0.49746E-04 11733 0.228E-02 0.668E-02
RMM: 5 -0.993252900547E-01 0.13400E-02 -0.14416E-04 11784 0.118E-02 0.231E-02
RMM: 6 -0.990973738640E-01 0.22792E-03 -0.17809E-05 11894 0.421E-03 0.676E-03
RMM: 7 -0.991834952999E-01 -0.86121E-04 -0.22396E-06 12076 0.152E-03 0.212E-03
RMM: 8 -0.992103637312E-01 -0.26868E-04 -0.32834E-07 12214 0.564E-04 0.929E-04
RMM: 9 -0.992158320478E-01 -0.54683E-05 -0.10178E-07 12376 0.228E-04 0.426E-04
first order change of Fermi-energy 7.761225351186063E-002
force on displaced ion 96 direction 1 : -59.754 -14.321 -10.698
Born effective charge ion 96 direction 1 : -0.223 -0.049 0.004
Linear response progress:
Degree of freedom: 287/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104053511974E+00 -0.10405E+00 0.28969E-02 16530 0.340E-01
RMM: 2 -0.950839734011E-01 0.89695E-02 -0.68771E-03 11226 0.830E-02 0.211E-01
RMM: 3 -0.925375115713E-01 0.25465E-02 -0.12374E-03 11709 0.309E-02 0.112E-01
RMM: 4 -0.904174063745E-01 0.21201E-02 -0.40676E-04 11589 0.184E-02 0.307E-02
RMM: 5 -0.901210131591E-01 0.29639E-03 -0.28869E-05 12054 0.554E-03 0.114E-02
RMM: 6 -0.902175032794E-01 -0.96490E-04 -0.44142E-06 12007 0.210E-03 0.516E-03
RMM: 7 -0.903566440474E-01 -0.13914E-03 -0.18464E-06 11863 0.131E-03 0.145E-03
RMM: 8 -0.903708579844E-01 -0.14214E-04 -0.16328E-07 12277 0.422E-04 0.805E-04
RMM: 9 -0.903740110627E-01 -0.31531E-05 -0.50354E-08 12292 0.241E-04 0.346E-04
first order change of Fermi-energy 1.470573792028418E-003
force on displaced ion 96 direction 2 : -14.320 -36.347 20.826
Born effective charge ion 96 direction 2 : 0.029 0.036 -0.201
Linear response progress:
Degree of freedom: 288/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113433191490E+00 -0.11343E+00 0.39849E-02 17735 0.363E-01
RMM: 2 -0.997396799644E-01 0.13694E-01 -0.77768E-03 11207 0.944E-02 0.233E-01
RMM: 3 -0.963052241674E-01 0.34345E-02 -0.21767E-03 11792 0.400E-02 0.120E-01
RMM: 4 -0.940794604549E-01 0.22258E-02 -0.43920E-04 11766 0.192E-02 0.416E-02
RMM: 5 -0.934326475604E-01 0.64681E-03 -0.47637E-05 11969 0.710E-03 0.156E-02
RMM: 6 -0.934396943420E-01 -0.70468E-05 -0.91378E-06 11885 0.304E-03 0.612E-03
first order change of Fermi-energy 1.452896772604628E-002
force on displaced ion 96 direction 3 : -10.713 20.981 -46.058
Born effective charge ion 96 direction 3 : 0.013 -0.027 0.158
Linear response progress:
Degree of freedom: 289/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128451912966E+00 -0.12845E+00 0.25884E-02 18481 0.390E-01
RMM: 2 -0.105937539960E+00 0.22514E-01 -0.95010E-03 11187 0.107E-01 0.267E-01
RMM: 3 -0.101231640658E+00 0.47059E-02 -0.40630E-03 11769 0.524E-02 0.132E-01
RMM: 4 -0.990879079619E-01 0.21437E-02 -0.43332E-04 11836 0.200E-02 0.602E-02
RMM: 5 -0.979008740340E-01 0.11870E-02 -0.12135E-04 11782 0.107E-02 0.214E-02
RMM: 6 -0.977457128915E-01 0.15516E-03 -0.15485E-05 11936 0.396E-03 0.671E-03
RMM: 7 -0.978138798630E-01 -0.68167E-04 -0.22449E-06 12054 0.149E-03 0.301E-03
RMM: 8 -0.978497176666E-01 -0.35838E-04 -0.62058E-07 12235 0.737E-04 0.984E-04
RMM: 9 -0.978611036473E-01 -0.11386E-04 -0.15010E-07 12421 0.280E-04 0.470E-04
RMM: 10 -0.978618546224E-01 -0.75098E-06 -0.24365E-07 12684 0.176E-04 0.254E-04
first order change of Fermi-energy -2.932553188766951E-002
force on displaced ion 97 direction 1 : -58.920 -15.218 -7.347
Born effective charge ion 97 direction 1 : 0.159 -0.000 0.252
Linear response progress:
Degree of freedom: 290/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.101335238963E+00 -0.10134E+00 0.58306E-02 17204 0.342E-01
RMM: 2 -0.949353030599E-01 0.63999E-02 -0.65830E-03 11122 0.872E-02 0.223E-01
RMM: 3 -0.914346195971E-01 0.35007E-02 -0.21976E-03 11548 0.412E-02 0.112E-01
RMM: 4 -0.896256274720E-01 0.18090E-02 -0.35318E-04 11751 0.182E-02 0.455E-02
RMM: 5 -0.890294566842E-01 0.59617E-03 -0.64036E-05 11785 0.800E-03 0.173E-02
RMM: 6 -0.890307264534E-01 -0.12698E-05 -0.10628E-05 11978 0.308E-03 0.592E-03
first order change of Fermi-energy -3.416461706090557E-002
force on displaced ion 97 direction 2 : -15.274 -30.952 17.911
Born effective charge ion 97 direction 2 : 0.045 -0.152 0.135
Linear response progress:
Degree of freedom: 291/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116686996159E+00 -0.11669E+00 0.36099E-02 18343 0.368E-01
RMM: 2 -0.100465156365E+00 0.16222E-01 -0.84245E-03 11344 0.996E-02 0.231E-01
RMM: 3 -0.969681348661E-01 0.34970E-02 -0.22331E-03 11861 0.412E-02 0.119E-01
RMM: 4 -0.947277153644E-01 0.22404E-02 -0.44800E-04 11775 0.195E-02 0.418E-02
RMM: 5 -0.940498515710E-01 0.67786E-03 -0.38818E-05 11956 0.650E-03 0.123E-02
RMM: 6 -0.940667199039E-01 -0.16868E-04 -0.62648E-06 12049 0.251E-03 0.540E-03
RMM: 7 -0.941335961995E-01 -0.66876E-04 -0.12188E-06 11971 0.111E-03 0.196E-03
RMM: 8 -0.941698460194E-01 -0.36250E-04 -0.33451E-07 12254 0.566E-04 0.888E-04
RMM: 9 -0.941766799680E-01 -0.68339E-05 -0.73666E-08 12476 0.264E-04 0.407E-04
first order change of Fermi-energy 3.680337318903160E-002
force on displaced ion 97 direction 3 : -7.344 17.790 -46.537
Born effective charge ion 97 direction 3 : 0.176 -0.047 0.091
Linear response progress:
Degree of freedom: 292/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127463468956E+00 -0.12746E+00 0.35963E-02 19191 0.406E-01
RMM: 2 -0.105628787799E+00 0.21835E-01 -0.12054E-02 11298 0.125E-01 0.245E-01
RMM: 3 -0.101320282179E+00 0.43085E-02 -0.29732E-03 11678 0.491E-02 0.125E-01
RMM: 4 -0.990046015430E-01 0.23157E-02 -0.60964E-04 11944 0.235E-02 0.541E-02
RMM: 5 -0.982213592684E-01 0.78324E-03 -0.11743E-04 11885 0.946E-03 0.227E-02
RMM: 6 -0.980095342189E-01 0.21183E-03 -0.40024E-05 11946 0.385E-03 0.604E-03
RMM: 7 -0.980462631384E-01 -0.36729E-04 -0.32887E-05 12229 0.124E-03 0.306E-03
RMM: 8 -0.980811780669E-01 -0.34915E-04 -0.34003E-05 12164 0.635E-04 0.119E-03
RMM: 9 -0.981085195616E-01 -0.27341E-04 -0.36981E-05 12223 0.372E-04 0.377E-04
RMM: 10 -0.981080108899E-01 0.50867E-06 -0.39747E-05 12819 0.162E-04 0.200E-04
first order change of Fermi-energy 2.805240243487495E-002
force on displaced ion 98 direction 1 : -55.101 -17.242 0.034
Born effective charge ion 98 direction 1 : -0.748 -0.294 0.039
Linear response progress:
Degree of freedom: 293/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110360038103E+00 -0.11036E+00 0.19486E-02 18432 0.367E-01
RMM: 2 -0.985792408688E-01 0.11781E-01 -0.86280E-03 11370 0.104E-01 0.241E-01
RMM: 3 -0.945534890243E-01 0.40258E-02 -0.26269E-03 11702 0.460E-02 0.119E-01
RMM: 4 -0.925870843571E-01 0.19664E-02 -0.41929E-04 11920 0.204E-02 0.521E-02
RMM: 5 -0.918459944734E-01 0.74109E-03 -0.92831E-05 11795 0.933E-03 0.194E-02
RMM: 6 -0.917584089931E-01 0.87585E-04 -0.11008E-05 11934 0.325E-03 0.623E-03
RMM: 7 -0.918814492817E-01 -0.12304E-03 -0.25472E-06 12045 0.128E-03 0.190E-03
RMM: 8 -0.919143747448E-01 -0.32925E-04 -0.82711E-07 12356 0.468E-04 0.902E-04
RMM: 9 -0.919261309663E-01 -0.11756E-04 -0.64910E-07 12414 0.239E-04 0.338E-04
RMM: 10 -0.919277020893E-01 -0.15711E-05 -0.57973E-07 12871 0.143E-04 0.134E-04
first order change of Fermi-energy 5.361832316181925E-002
force on displaced ion 98 direction 2 : -17.243 -35.387 23.845
Born effective charge ion 98 direction 2 : -0.363 -0.091 0.003
Linear response progress:
Degree of freedom: 294/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126813681119E+00 -0.12681E+00 0.41733E-02 19452 0.405E-01
RMM: 2 -0.105778336168E+00 0.21035E-01 -0.11710E-02 11186 0.124E-01 0.256E-01
RMM: 3 -0.101239426018E+00 0.45389E-02 -0.33875E-03 11720 0.515E-02 0.129E-01
RMM: 4 -0.988886995448E-01 0.23507E-02 -0.49427E-04 11863 0.222E-02 0.576E-02
RMM: 5 -0.978811549531E-01 0.10075E-02 -0.10701E-04 11813 0.102E-02 0.214E-02
RMM: 6 -0.976903107121E-01 0.19084E-03 -0.12222E-05 11888 0.377E-03 0.639E-03
RMM: 7 -0.977649034120E-01 -0.74593E-04 0.28666E-06 12151 0.132E-03 0.279E-03
RMM: 8 -0.977991112846E-01 -0.34208E-04 0.39667E-06 12249 0.648E-04 0.927E-04
RMM: 9 -0.978097604725E-01 -0.10649E-04 0.51724E-06 12411 0.257E-04 0.411E-04
RMM: 10 -0.978104872078E-01 -0.72674E-06 0.52691E-06 12658 0.179E-04 0.148E-04
first order change of Fermi-energy -5.907428344431587E-003
force on displaced ion 98 direction 3 : 0.034 23.844 -51.613
Born effective charge ion 98 direction 3 : 0.194 0.068 0.033
Linear response progress:
Degree of freedom: 295/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120475054465E+00 -0.12048E+00 0.16801E-01 19495 0.448E-01
RMM: 2 -0.101025096249E+00 0.19450E-01 -0.13251E-02 11393 0.128E-01 0.254E-01
RMM: 3 -0.988537118950E-01 0.21714E-02 -0.23674E-03 11744 0.448E-02 0.137E-01
RMM: 4 -0.975605548828E-01 0.12932E-02 -0.36541E-04 12030 0.178E-02 0.625E-02
RMM: 5 -0.967152732250E-01 0.84528E-03 -0.27226E-04 11759 0.115E-02 0.187E-02
RMM: 6 -0.966237778095E-01 0.91495E-04 -0.18568E-04 12145 0.345E-03 0.722E-03
RMM: 7 -0.967058754960E-01 -0.82098E-04 -0.21086E-04 12126 0.163E-03 0.374E-03
RMM: 8 -0.967338557470E-01 -0.27980E-04 -0.23290E-04 12197 0.925E-04 0.128E-03
RMM: 9 -0.967338242825E-01 0.31464E-07 -0.25697E-04 12404 0.424E-04 0.583E-04
RMM: 10 -0.967330995691E-01 0.72471E-06 -0.27542E-04 12624 0.293E-04 0.254E-04
RMM: 11 -0.967324993186E-01 0.60025E-06 -0.29419E-04 13156 0.194E-04 0.167E-04
RMM: 12 -0.967328297494E-01 -0.33043E-06 -0.30816E-04 13606 0.162E-04 0.852E-05
RMM: 13 -0.967338016505E-01 -0.97190E-06 -0.31793E-04 14055 0.151E-04 0.359E-05
RMM: 14 -0.967346555321E-01 -0.85388E-06 -0.31626E-04 14386 0.143E-04 0.219E-05
RMM: 15 -0.967350475299E-01 -0.39200E-06 -0.31826E-04 14622 0.141E-04 0.130E-05
first order change of Fermi-energy 6.178661373716920E-002
force on displaced ion 99 direction 1 : -55.022 -13.162 -1.179
Born effective charge ion 99 direction 1 : 1.496 0.310 0.595
Linear response progress:
Degree of freedom: 296/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.975116535201E-01 -0.97512E-01 0.54486E-02 18639 0.380E-01
RMM: 2 -0.869617993892E-01 0.10550E-01 -0.91464E-03 11773 0.106E-01 0.202E-01
RMM: 3 -0.861450072745E-01 0.81679E-03 -0.11025E-03 11861 0.327E-02 0.115E-01
RMM: 4 -0.856458081358E-01 0.49920E-03 -0.32537E-04 11821 0.180E-02 0.612E-02
RMM: 5 -0.852629345116E-01 0.38287E-03 -0.10359E-04 11685 0.951E-03 0.169E-02
RMM: 6 -0.853104220862E-01 -0.47488E-04 -0.12535E-05 12092 0.294E-03 0.591E-03
RMM: 7 -0.854040457067E-01 -0.93624E-04 -0.75979E-06 12230 0.116E-03 0.309E-03
RMM: 8 -0.854739592108E-01 -0.69914E-04 -0.83483E-06 12093 0.777E-04 0.980E-04
RMM: 9 -0.854860137560E-01 -0.12055E-04 -0.81937E-06 12496 0.332E-04 0.510E-04
RMM: 10 -0.854820791049E-01 0.39347E-05 -0.10012E-05 12635 0.227E-04 0.338E-04
first order change of Fermi-energy -0.157100272411592
force on displaced ion 99 direction 2 : -13.165 -31.115 11.081
Born effective charge ion 99 direction 2 : 0.715 0.660 -0.547
Linear response progress:
Degree of freedom: 297/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105551009163E+00 -0.10555E+00 0.18111E-01 19692 0.443E-01
RMM: 2 -0.921367817520E-01 0.13414E-01 -0.12016E-02 11527 0.125E-01 0.228E-01
RMM: 3 -0.907541963422E-01 0.13826E-02 -0.11809E-03 11781 0.345E-02 0.128E-01
RMM: 4 -0.896611986965E-01 0.10930E-02 -0.42858E-04 11856 0.218E-02 0.538E-02
RMM: 5 -0.892562082489E-01 0.40499E-03 -0.10847E-04 12004 0.904E-03 0.204E-02
RMM: 6 -0.892480908944E-01 0.81174E-05 -0.43478E-05 11926 0.397E-03 0.638E-03
first order change of Fermi-energy 0.210253929459925
force on displaced ion 99 direction 3 : -1.155 11.114 -36.537
Born effective charge ion 99 direction 3 : -0.130 -0.366 1.441
Linear response progress:
Degree of freedom: 298/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.103474293399E+00 -0.10347E+00 0.86638E-02 19414 0.412E-01
RMM: 2 -0.877903928556E-01 0.15684E-01 -0.10596E-02 11703 0.119E-01 0.210E-01
RMM: 3 -0.868592881078E-01 0.93110E-03 -0.18136E-03 11883 0.383E-02 0.129E-01
RMM: 4 -0.866287585043E-01 0.23053E-03 -0.50652E-04 12020 0.216E-02 0.721E-02
RMM: 5 -0.862189100989E-01 0.40985E-03 -0.17736E-04 11729 0.106E-02 0.243E-02
RMM: 6 -0.861504066635E-01 0.68503E-04 -0.95355E-05 12023 0.436E-03 0.743E-03
RMM: 7 -0.862168407564E-01 -0.66434E-04 -0.72080E-05 12223 0.159E-03 0.369E-03
RMM: 8 -0.862586821514E-01 -0.41841E-04 -0.74080E-05 12073 0.933E-04 0.181E-03
RMM: 9 -0.862695161270E-01 -0.10834E-04 -0.68984E-05 12365 0.586E-04 0.774E-04
RMM: 10 -0.862624066031E-01 0.71095E-05 -0.67252E-05 12559 0.333E-04 0.530E-04
first order change of Fermi-energy -0.212528170382220
force on displaced ion 100 direction 1 : -26.268 -8.824 9.055
Born effective charge ion 100 direction 1 : 1.829 0.278 -0.057
Linear response progress:
Degree of freedom: 299/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.993177290823E-01 -0.99318E-01 0.49265E-02 19009 0.375E-01
RMM: 2 -0.878545999571E-01 0.11463E-01 -0.92755E-03 11587 0.106E-01 0.218E-01
RMM: 3 -0.868415195643E-01 0.10131E-02 -0.15229E-03 11671 0.368E-02 0.120E-01
RMM: 4 -0.862837248956E-01 0.55779E-03 -0.16852E-04 11883 0.143E-02 0.524E-02
RMM: 5 -0.859902732671E-01 0.29345E-03 -0.98473E-05 11631 0.913E-03 0.170E-02
RMM: 6 -0.860026097479E-01 -0.12336E-04 -0.24413E-05 12121 0.294E-03 0.625E-03
RMM: 7 -0.861020578465E-01 -0.99448E-04 -0.22126E-05 12118 0.128E-03 0.295E-03
RMM: 8 -0.861446352949E-01 -0.42577E-04 -0.20637E-05 12231 0.697E-04 0.117E-03
RMM: 9 -0.861543064693E-01 -0.96712E-05 -0.23423E-05 12413 0.369E-04 0.534E-04
first order change of Fermi-energy -3.332420030127681E-002
force on displaced ion 100 direction 2 : -8.818 -37.385 23.071
Born effective charge ion 100 direction 2 : 0.401 0.619 -0.490
Linear response progress:
Degree of freedom: 300/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112357841091E+00 -0.11236E+00 0.17482E-01 19564 0.440E-01
RMM: 2 -0.979037911346E-01 0.14454E-01 -0.12098E-02 11632 0.121E-01 0.265E-01
RMM: 3 -0.957443776597E-01 0.21594E-02 -0.22912E-03 11641 0.446E-02 0.146E-01
RMM: 4 -0.946951529904E-01 0.10492E-02 -0.35706E-04 11870 0.215E-02 0.708E-02
RMM: 5 -0.938525014345E-01 0.84265E-03 -0.73517E-05 11703 0.110E-02 0.289E-02
RMM: 6 -0.936792347073E-01 0.17327E-03 0.34253E-05 11903 0.528E-03 0.831E-03
RMM: 7 -0.937567292651E-01 -0.77495E-04 0.57198E-05 12111 0.172E-03 0.408E-03
RMM: 8 -0.937884775696E-01 -0.31748E-04 0.64061E-05 12028 0.116E-03 0.167E-03
RMM: 9 -0.937898671342E-01 -0.13896E-05 0.65074E-05 12329 0.508E-04 0.854E-04
first order change of Fermi-energy -7.330971986243551E-002
force on displaced ion 100 direction 3 : 9.058 23.063 -46.546
Born effective charge ion 100 direction 3 : 0.242 -0.336 1.143
Linear response progress:
Degree of freedom: 301/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129752016262E+00 -0.12975E+00 0.46733E-02 19648 0.439E-01
RMM: 2 -0.103307138178E+00 0.26445E-01 -0.13335E-02 11460 0.138E-01 0.248E-01
RMM: 3 -0.997061248383E-01 0.36010E-02 -0.28162E-03 11695 0.481E-02 0.127E-01
RMM: 4 -0.976885483755E-01 0.20176E-02 -0.37037E-04 11770 0.197E-02 0.518E-02
RMM: 5 -0.966905610365E-01 0.99799E-03 -0.62613E-05 11742 0.858E-03 0.125E-02
RMM: 6 -0.966953980079E-01 -0.48370E-05 -0.65890E-06 12145 0.264E-03 0.583E-03
first order change of Fermi-energy -0.127694570440706
force on displaced ion 101 direction 1 : -52.478 2.967 1.868
Born effective charge ion 101 direction 1 : 0.223 0.166 -0.245
Linear response progress:
Degree of freedom: 302/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.100700248610E+00 -0.10070E+00 0.35754E-02 17896 0.360E-01
RMM: 2 -0.930358364853E-01 0.76644E-02 -0.80971E-03 11499 0.951E-02 0.171E-01
RMM: 3 -0.909542246122E-01 0.20816E-02 -0.10276E-03 11793 0.302E-02 0.917E-02
RMM: 4 -0.894227255259E-01 0.15315E-02 -0.22610E-04 11810 0.152E-02 0.331E-02
RMM: 5 -0.889760958802E-01 0.44663E-03 -0.31833E-05 11916 0.625E-03 0.117E-02
RMM: 6 -0.890208486051E-01 -0.44753E-04 0.15217E-06 12161 0.220E-03 0.483E-03
RMM: 7 -0.891479716837E-01 -0.12712E-03 0.74323E-06 11974 0.116E-03 0.123E-03
RMM: 8 -0.891684304094E-01 -0.20459E-04 0.10873E-05 12472 0.403E-04 0.680E-04
RMM: 9 -0.891678432368E-01 0.58717E-06 0.11401E-05 12557 0.215E-04 0.405E-04
first order change of Fermi-energy -0.223195311138746
force on displaced ion 101 direction 2 : 2.922 -24.115 13.240
Born effective charge ion 101 direction 2 : 0.683 0.142 -0.560
Linear response progress:
Degree of freedom: 303/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110255068149E+00 -0.11026E+00 0.42158E-02 18790 0.389E-01
RMM: 2 -0.953610686688E-01 0.14894E-01 -0.98625E-03 11396 0.113E-01 0.206E-01
RMM: 3 -0.927199732669E-01 0.26411E-02 -0.16267E-03 11766 0.372E-02 0.106E-01
RMM: 4 -0.910975463754E-01 0.16224E-02 -0.28005E-04 11863 0.165E-02 0.412E-02
RMM: 5 -0.904636327671E-01 0.63391E-03 -0.54878E-05 11814 0.735E-03 0.134E-02
RMM: 6 -0.904848757691E-01 -0.21243E-04 -0.75705E-06 12098 0.257E-03 0.570E-03
RMM: 7 -0.905914605226E-01 -0.10658E-03 -0.19656E-06 11847 0.131E-03 0.197E-03
RMM: 8 -0.906199259463E-01 -0.28465E-04 -0.90064E-07 12288 0.521E-04 0.963E-04
RMM: 9 -0.906257771691E-01 -0.58512E-05 -0.62702E-07 12375 0.266E-04 0.464E-04
first order change of Fermi-energy 0.204119046334539
force on displaced ion 101 direction 3 : 1.907 13.239 -36.155
Born effective charge ion 101 direction 3 : -0.234 -0.213 0.171
Linear response progress:
Degree of freedom: 304/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127592325734E+00 -0.12759E+00 0.49217E-02 18897 0.413E-01
RMM: 2 -0.105429855671E+00 0.22162E-01 -0.10989E-02 11242 0.120E-01 0.251E-01
RMM: 3 -0.100708496913E+00 0.47214E-02 -0.33260E-03 11596 0.505E-02 0.125E-01
RMM: 4 -0.981534008490E-01 0.25551E-02 -0.49661E-04 11666 0.216E-02 0.492E-02
RMM: 5 -0.970461045042E-01 0.11073E-02 -0.54142E-05 11686 0.824E-03 0.997E-03
RMM: 6 -0.970673161277E-01 -0.21212E-04 0.16375E-05 12161 0.202E-03 0.462E-03
RMM: 7 -0.971140527013E-01 -0.46737E-04 0.19712E-05 11964 0.105E-03 0.188E-03
RMM: 8 -0.971377733060E-01 -0.23721E-04 0.26470E-05 12219 0.472E-04 0.620E-04
RMM: 9 -0.971403685528E-01 -0.25952E-05 0.28295E-05 12523 0.199E-04 0.336E-04
first order change of Fermi-energy 0.137781378334589
force on displaced ion 102 direction 1 : -52.532 6.047 3.387
Born effective charge ion 102 direction 1 : 0.361 -0.001 -0.262
Linear response progress:
Degree of freedom: 305/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.946842763041E-01 -0.94684E-01 0.57415E-03 15112 0.308E-01
RMM: 2 -0.901112042900E-01 0.45731E-02 -0.58080E-03 11291 0.699E-02 0.170E-01
RMM: 3 -0.879320117388E-01 0.21792E-02 -0.61622E-04 11057 0.235E-02 0.907E-02
RMM: 4 -0.857939143691E-01 0.21381E-02 -0.41978E-04 11243 0.183E-02 0.164E-02
RMM: 5 -0.859989976998E-01 -0.20508E-03 -0.14482E-05 12007 0.403E-03 0.850E-03
RMM: 6 -0.861887255335E-01 -0.18973E-03 -0.32768E-06 11840 0.175E-03 0.276E-03
RMM: 7 -0.862540602119E-01 -0.65335E-04 -0.39980E-07 12106 0.583E-04 0.857E-04
RMM: 8 -0.862665862676E-01 -0.12526E-04 -0.19119E-07 12425 0.296E-04 0.423E-04
RMM: 9 -0.862696248776E-01 -0.30386E-05 -0.13431E-07 12832 0.163E-04 0.230E-04
first order change of Fermi-energy 4.772333005873541E-002
force on displaced ion 102 direction 2 : 6.049 -22.034 14.640
Born effective charge ion 102 direction 2 : -0.233 -0.215 0.086
Linear response progress:
Degree of freedom: 306/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120352844871E+00 -0.12035E+00 0.14367E-02 18230 0.375E-01
RMM: 2 -0.101640300083E+00 0.18713E-01 -0.84970E-03 11286 0.989E-02 0.229E-01
RMM: 3 -0.980253575341E-01 0.36149E-02 -0.23520E-03 11687 0.411E-02 0.117E-01
RMM: 4 -0.957758998993E-01 0.22495E-02 -0.44770E-04 11689 0.190E-02 0.422E-02
RMM: 5 -0.949887881135E-01 0.78711E-03 -0.43566E-05 11823 0.648E-03 0.115E-02
RMM: 6 -0.950088208281E-01 -0.20033E-04 -0.61314E-06 12052 0.241E-03 0.581E-03
RMM: 7 -0.950575912665E-01 -0.48770E-04 -0.15360E-06 11901 0.114E-03 0.189E-03
RMM: 8 -0.950880501119E-01 -0.30459E-04 -0.27530E-07 12226 0.503E-04 0.812E-04
RMM: 9 -0.950930427978E-01 -0.49927E-05 -0.91072E-08 12494 0.239E-04 0.406E-04
first order change of Fermi-energy 1.536714961380969E-003
force on displaced ion 102 direction 3 : 3.387 14.636 -48.939
Born effective charge ion 102 direction 3 : -0.135 0.038 0.074
Linear response progress:
Degree of freedom: 307/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124376356173E+00 -0.12438E+00 0.11610E-02 18451 0.379E-01
RMM: 2 -0.103151211164E+00 0.21225E-01 -0.90595E-03 11278 0.103E-01 0.234E-01
RMM: 3 -0.995857432074E-01 0.35655E-02 -0.20815E-03 11561 0.403E-02 0.120E-01
RMM: 4 -0.970425732892E-01 0.25432E-02 -0.54760E-04 11581 0.204E-02 0.380E-02
RMM: 5 -0.963485767242E-01 0.69400E-03 -0.33749E-05 11781 0.598E-03 0.106E-02
RMM: 6 -0.963715303737E-01 -0.22954E-04 -0.51697E-06 12001 0.226E-03 0.571E-03
RMM: 7 -0.964118280904E-01 -0.40298E-04 -0.14348E-06 11906 0.120E-03 0.171E-03
RMM: 8 -0.964362909640E-01 -0.24463E-04 -0.12606E-07 12142 0.476E-04 0.702E-04
RMM: 9 -0.964408052635E-01 -0.45143E-05 0.40975E-09 12444 0.241E-04 0.367E-04
first order change of Fermi-energy 6.060583084510629E-002
force on displaced ion 103 direction 1 : -57.509 9.208 2.578
Born effective charge ion 103 direction 1 : -0.210 0.098 -0.028
Linear response progress:
Degree of freedom: 308/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.970642748184E-01 -0.97064E-01 0.51513E-03 15824 0.311E-01
RMM: 2 -0.924079268668E-01 0.46563E-02 -0.57951E-03 11210 0.724E-02 0.184E-01
RMM: 3 -0.894705741204E-01 0.29374E-02 -0.11422E-03 11182 0.305E-02 0.932E-02
RMM: 4 -0.874660830087E-01 0.20045E-02 -0.33922E-04 11187 0.170E-02 0.272E-02
RMM: 5 -0.871992651950E-01 0.26682E-03 -0.26239E-05 11681 0.515E-03 0.982E-03
RMM: 6 -0.873209357303E-01 -0.12167E-03 -0.35837E-06 11974 0.191E-03 0.535E-03
RMM: 7 -0.874576221878E-01 -0.13669E-03 -0.12197E-06 11720 0.113E-03 0.101E-03
RMM: 8 -0.874729715597E-01 -0.15349E-04 -0.22873E-07 12293 0.296E-04 0.459E-04
RMM: 9 -0.874756801002E-01 -0.27085E-05 -0.17972E-07 12562 0.164E-04 0.294E-04
first order change of Fermi-energy -0.170941217306853
force on displaced ion 103 direction 2 : 9.210 -19.908 12.933
Born effective charge ion 103 direction 2 : -0.265 -0.294 0.318
Linear response progress:
Degree of freedom: 309/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129570000163E+00 -0.12957E+00 0.34206E-02 19478 0.405E-01
RMM: 2 -0.106263377062E+00 0.23307E-01 -0.11855E-02 11062 0.124E-01 0.258E-01
RMM: 3 -0.101161365098E+00 0.51020E-02 -0.38661E-03 11348 0.535E-02 0.127E-01
RMM: 4 -0.986432149177E-01 0.25182E-02 -0.51007E-04 11570 0.215E-02 0.529E-02
RMM: 5 -0.974518709576E-01 0.11913E-02 -0.83897E-05 11485 0.904E-03 0.119E-02
RMM: 6 -0.974496538486E-01 0.22171E-05 -0.61227E-06 12103 0.260E-03 0.632E-03
first order change of Fermi-energy 0.141351895834296
force on displaced ion 103 direction 3 : 2.578 13.026 -52.670
Born effective charge ion 103 direction 3 : 0.604 -0.034 -0.593
Linear response progress:
Degree of freedom: 310/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121886375733E+00 -0.12189E+00 0.20206E-02 18203 0.373E-01
RMM: 2 -0.102535082092E+00 0.19351E-01 -0.92067E-03 11362 0.101E-01 0.229E-01
RMM: 3 -0.993551554609E-01 0.31799E-02 -0.19873E-03 11433 0.389E-02 0.120E-01
RMM: 4 -0.968988684627E-01 0.24563E-02 -0.54544E-04 11547 0.205E-02 0.384E-02
RMM: 5 -0.963240250461E-01 0.57484E-03 -0.40084E-05 11790 0.630E-03 0.147E-02
RMM: 6 -0.962939718224E-01 0.30053E-04 -0.10235E-05 12021 0.280E-03 0.539E-03
RMM: 7 -0.963414744654E-01 -0.47503E-04 -0.35562E-06 12053 0.115E-03 0.206E-03
RMM: 8 -0.963633579019E-01 -0.21883E-04 -0.30074E-06 12263 0.536E-04 0.104E-03
RMM: 9 -0.963732957942E-01 -0.99379E-05 -0.22542E-06 12344 0.327E-04 0.436E-04
first order change of Fermi-energy 1.540452405446313E-003
force on displaced ion 104 direction 1 : -57.546 9.185 13.823
Born effective charge ion 104 direction 1 : 0.005 -0.091 -0.091
Linear response progress:
Degree of freedom: 311/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.984419880589E-01 -0.98442E-01 0.17957E-02 16629 0.323E-01
RMM: 2 -0.916027305141E-01 0.68393E-02 -0.62149E-03 11153 0.774E-02 0.185E-01
RMM: 3 -0.891617908940E-01 0.24409E-02 -0.10515E-03 11694 0.291E-02 0.969E-02
RMM: 4 -0.872542900508E-01 0.19075E-02 -0.36083E-04 11672 0.171E-02 0.260E-02
RMM: 5 -0.870995306241E-01 0.15476E-03 -0.19697E-05 11989 0.449E-03 0.994E-03
RMM: 6 -0.872047308060E-01 -0.10520E-03 -0.35514E-06 12029 0.182E-03 0.508E-03
RMM: 7 -0.873371545221E-01 -0.13242E-03 -0.98609E-07 11776 0.101E-03 0.103E-03
RMM: 8 -0.873620341717E-01 -0.24880E-04 -0.59989E-08 12397 0.293E-04 0.396E-04
RMM: 9 -0.873637239048E-01 -0.16897E-05 -0.34835E-08 12771 0.156E-04 0.227E-04
first order change of Fermi-energy 0.127389166051439
force on displaced ion 104 direction 2 : 9.186 -24.686 12.993
Born effective charge ion 104 direction 2 : -0.111 -0.088 0.028
Linear response progress:
Degree of freedom: 312/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122557461915E+00 -0.12256E+00 0.37467E-02 18731 0.394E-01
RMM: 2 -0.102947693222E+00 0.19610E-01 -0.10105E-02 11128 0.112E-01 0.251E-01
RMM: 3 -0.983531302198E-01 0.45946E-02 -0.34025E-03 11492 0.499E-02 0.125E-01
RMM: 4 -0.959081030323E-01 0.24450E-02 -0.49689E-04 11744 0.210E-02 0.494E-02
RMM: 5 -0.949366833871E-01 0.97142E-03 -0.63913E-05 11661 0.794E-03 0.101E-02
RMM: 6 -0.949612250450E-01 -0.24542E-04 -0.35667E-06 12093 0.206E-03 0.520E-03
RMM: 7 -0.950249151608E-01 -0.63690E-04 -0.10691E-06 11806 0.113E-03 0.180E-03
RMM: 8 -0.950578887629E-01 -0.32974E-04 -0.18155E-07 12101 0.475E-04 0.701E-04
RMM: 9 -0.950602327805E-01 -0.23440E-05 -0.26105E-08 12405 0.199E-04 0.374E-04
first order change of Fermi-energy -0.232702007452801
force on displaced ion 104 direction 3 : 13.825 12.994 -47.217
Born effective charge ion 104 direction 3 : -0.300 -0.187 0.197
Linear response progress:
Degree of freedom: 313/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132950139167E+00 -0.13295E+00 0.45817E-02 19328 0.426E-01
RMM: 2 -0.109782217801E+00 0.23168E-01 -0.12259E-02 11057 0.128E-01 0.293E-01
RMM: 3 -0.103487745038E+00 0.62945E-02 -0.52982E-03 11403 0.623E-02 0.139E-01
RMM: 4 -0.100825206227E+00 0.26625E-02 -0.52705E-04 11644 0.228E-02 0.607E-02
RMM: 5 -0.993704892010E-01 0.14547E-02 -0.10951E-04 11512 0.105E-02 0.111E-02
RMM: 6 -0.993762877581E-01 -0.57986E-05 -0.50748E-06 12108 0.261E-03 0.590E-03
first order change of Fermi-energy -0.187467816347020
force on displaced ion 105 direction 1 : -62.395 14.300 11.093
Born effective charge ion 105 direction 1 : -0.508 -0.114 0.381
Linear response progress:
Degree of freedom: 314/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.101342542276E+00 -0.10134E+00 0.94630E-03 16215 0.333E-01
RMM: 2 -0.941691371275E-01 0.71734E-02 -0.58678E-03 11118 0.780E-02 0.202E-01
RMM: 3 -0.912877349658E-01 0.28814E-02 -0.12099E-03 11705 0.311E-02 0.105E-01
RMM: 4 -0.890375005684E-01 0.22502E-02 -0.44589E-04 11379 0.191E-02 0.265E-02
RMM: 5 -0.888350931352E-01 0.20241E-03 -0.21343E-05 12063 0.480E-03 0.945E-03
RMM: 6 -0.890200110908E-01 -0.18492E-03 -0.41764E-06 11976 0.207E-03 0.499E-03
RMM: 7 -0.891060429274E-01 -0.86032E-04 -0.95384E-07 11880 0.106E-03 0.125E-03
RMM: 8 -0.891190041961E-01 -0.12961E-04 0.20150E-08 12274 0.362E-04 0.501E-04
RMM: 9 -0.891266836073E-01 -0.76794E-05 0.45541E-07 12574 0.186E-04 0.274E-04
first order change of Fermi-energy 6.503488027006510E-002
force on displaced ion 105 direction 2 : 14.199 -26.263 17.491
Born effective charge ion 105 direction 2 : 0.230 -0.082 -0.322
Linear response progress:
Degree of freedom: 315/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123304733230E+00 -0.12330E+00 0.33571E-02 18330 0.387E-01
RMM: 2 -0.105240313380E+00 0.18064E-01 -0.95464E-03 11147 0.107E-01 0.257E-01
RMM: 3 -0.100827793774E+00 0.44125E-02 -0.32858E-03 11692 0.481E-02 0.128E-01
RMM: 4 -0.983491143768E-01 0.24787E-02 -0.50437E-04 11743 0.204E-02 0.487E-02
RMM: 5 -0.973034347601E-01 0.10457E-02 -0.67242E-05 11833 0.778E-03 0.110E-02
RMM: 6 -0.973464458291E-01 -0.43011E-04 -0.90186E-06 12071 0.253E-03 0.601E-03
RMM: 7 -0.973967018297E-01 -0.50256E-04 -0.13628E-05 11928 0.124E-03 0.190E-03
RMM: 8 -0.974306470340E-01 -0.33945E-04 -0.23025E-05 12211 0.527E-04 0.687E-04
RMM: 9 -0.974337244036E-01 -0.30774E-05 -0.27375E-05 12559 0.251E-04 0.396E-04
first order change of Fermi-energy 3.567977792685584E-002
force on displaced ion 105 direction 3 : 11.104 17.488 -57.164
Born effective charge ion 105 direction 3 : 0.358 -0.175 -0.126
Linear response progress:
Degree of freedom: 316/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130242179646E+00 -0.13024E+00 0.63700E-02 19961 0.450E-01
RMM: 2 -0.105228812315E+00 0.25013E-01 -0.13299E-02 11276 0.135E-01 0.268E-01
RMM: 3 -0.101502900197E+00 0.37259E-02 -0.29990E-03 11518 0.500E-02 0.139E-01
RMM: 4 -0.992474242833E-01 0.22555E-02 -0.45114E-04 11775 0.221E-02 0.539E-02
RMM: 5 -0.982470558007E-01 0.10004E-02 -0.79722E-05 11636 0.877E-03 0.110E-02
RMM: 6 -0.982778398061E-01 -0.30784E-04 -0.23956E-05 12193 0.265E-03 0.644E-03
RMM: 7 -0.983381664280E-01 -0.60327E-04 -0.31394E-05 11948 0.159E-03 0.193E-03
RMM: 8 -0.983577554324E-01 -0.19589E-04 -0.33069E-05 12333 0.617E-04 0.106E-03
RMM: 9 -0.983527757538E-01 0.49797E-05 -0.34825E-05 12412 0.400E-04 0.648E-04
first order change of Fermi-energy -5.484951188243770E-002
force on displaced ion 106 direction 1 : -60.098 17.072 2.787
Born effective charge ion 106 direction 1 : 1.565 -0.496 -0.874
Linear response progress:
Degree of freedom: 317/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.100936450763E+00 -0.10094E+00 0.99889E-03 17308 0.341E-01
RMM: 2 -0.928325701184E-01 0.81039E-02 -0.72207E-03 11423 0.898E-02 0.183E-01
RMM: 3 -0.909304690374E-01 0.19021E-02 -0.99159E-04 11733 0.295E-02 0.978E-02
RMM: 4 -0.894486782734E-01 0.14818E-02 -0.20802E-04 11682 0.147E-02 0.295E-02
RMM: 5 -0.891522739007E-01 0.29640E-03 -0.17306E-05 11877 0.442E-03 0.681E-03
RMM: 6 -0.892753124913E-01 -0.12304E-03 -0.21607E-06 12168 0.155E-03 0.377E-03
RMM: 7 -0.893567887312E-01 -0.81476E-04 -0.83034E-07 11907 0.871E-04 0.776E-04
RMM: 8 -0.893641516824E-01 -0.73630E-05 -0.32223E-07 12559 0.233E-04 0.420E-04
first order change of Fermi-energy -5.153031099132122E-002
force on displaced ion 106 direction 2 : 17.075 -26.081 10.781
Born effective charge ion 106 direction 2 : 0.186 -0.102 -0.074
Linear response progress:
Degree of freedom: 318/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116206967704E+00 -0.11621E+00 0.11407E-01 20014 0.446E-01
RMM: 2 -0.969276700765E-01 0.19279E-01 -0.12055E-02 11498 0.127E-01 0.240E-01
RMM: 3 -0.942999253201E-01 0.26277E-02 -0.18630E-03 11720 0.404E-02 0.131E-01
RMM: 4 -0.923191486909E-01 0.19808E-02 -0.40654E-04 11786 0.210E-02 0.434E-02
RMM: 5 -0.916530014105E-01 0.66615E-03 -0.50674E-05 11878 0.783E-03 0.118E-02
RMM: 6 -0.917318292681E-01 -0.78828E-04 -0.83379E-06 12162 0.286E-03 0.696E-03
RMM: 7 -0.918039247987E-01 -0.72096E-04 -0.38773E-06 11926 0.181E-03 0.245E-03
RMM: 8 -0.918227491381E-01 -0.18824E-04 -0.12386E-06 12301 0.800E-04 0.124E-03
RMM: 9 -0.918147010942E-01 0.80480E-05 -0.68109E-07 12449 0.473E-04 0.867E-04
first order change of Fermi-energy -0.256053675411438
force on displaced ion 106 direction 3 : 2.785 10.777 -48.385
Born effective charge ion 106 direction 3 : -1.560 0.222 1.642
Linear response progress:
Degree of freedom: 319/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132404519396E+00 -0.13240E+00 0.83403E-02 19741 0.464E-01
RMM: 2 -0.107217973321E+00 0.25187E-01 -0.13787E-02 11127 0.139E-01 0.260E-01
RMM: 3 -0.103539972220E+00 0.36780E-02 -0.27841E-03 11485 0.495E-02 0.135E-01
RMM: 4 -0.101201957517E+00 0.23380E-02 -0.46933E-04 11785 0.226E-02 0.510E-02
RMM: 5 -0.100220733095E+00 0.98122E-03 -0.57906E-05 11718 0.846E-03 0.108E-02
RMM: 6 -0.100240789201E+00 -0.20056E-04 -0.63668E-06 12137 0.248E-03 0.660E-03
RMM: 7 -0.100284722817E+00 -0.43934E-04 -0.33021E-06 11877 0.145E-03 0.206E-03
RMM: 8 -0.100311036021E+00 -0.26313E-04 -0.26838E-06 12207 0.668E-04 0.900E-04
RMM: 9 -0.100303027394E+00 0.80086E-05 -0.27586E-06 12349 0.415E-04 0.428E-04
first order change of Fermi-energy -0.172286848878578
force on displaced ion 107 direction 1 : -59.249 0.131 0.354
Born effective charge ion 107 direction 1 : 1.196 -0.633 -0.451
Linear response progress:
Degree of freedom: 320/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124262457402E+00 -0.12426E+00 0.12685E-01 19899 0.487E-01
RMM: 2 -0.100235504651E+00 0.24027E-01 -0.13670E-02 11384 0.138E-01 0.257E-01
RMM: 3 -0.972578975750E-01 0.29776E-02 -0.21348E-03 11753 0.445E-02 0.139E-01
RMM: 4 -0.949149322002E-01 0.23430E-02 -0.53310E-04 11787 0.239E-02 0.444E-02
RMM: 5 -0.942369506000E-01 0.67798E-03 -0.48868E-05 11986 0.777E-03 0.115E-02
RMM: 6 -0.943133084526E-01 -0.76358E-04 -0.73505E-06 12137 0.278E-03 0.699E-03
RMM: 7 -0.943744784133E-01 -0.61170E-04 -0.27675E-06 11898 0.170E-03 0.246E-03
RMM: 8 -0.943976520955E-01 -0.23174E-04 -0.51069E-07 12248 0.784E-04 0.112E-03
RMM: 9 -0.943905523696E-01 0.70997E-05 -0.13856E-07 12469 0.472E-04 0.663E-04
first order change of Fermi-energy 0.292065992854518
force on displaced ion 107 direction 2 : 0.134 -63.841 -11.438
Born effective charge ion 107 direction 2 : -1.262 1.262 0.474
Linear response progress:
Degree of freedom: 321/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.935065556958E-01 -0.93507E-01 0.16834E-02 15358 0.334E-01
RMM: 2 -0.899883780501E-01 0.35182E-02 -0.64974E-03 11573 0.787E-02 0.164E-01
RMM: 3 -0.884218013286E-01 0.15666E-02 -0.48715E-04 11702 0.226E-02 0.908E-02
RMM: 4 -0.867231992368E-01 0.16986E-02 -0.24875E-04 11275 0.164E-02 0.161E-02
RMM: 5 -0.868188331012E-01 -0.95634E-04 -0.12847E-05 12171 0.393E-03 0.820E-03
RMM: 6 -0.869421985998E-01 -0.12337E-03 -0.26113E-06 12071 0.163E-03 0.431E-03
RMM: 7 -0.870663971356E-01 -0.12420E-03 -0.93875E-07 11719 0.102E-03 0.966E-04
RMM: 8 -0.870712541358E-01 -0.48570E-05 -0.13288E-07 12448 0.328E-04 0.491E-04
first order change of Fermi-energy 0.162658888611589
force on displaced ion 107 direction 3 : 0.351 -11.429 -19.334
Born effective charge ion 107 direction 3 : -0.376 0.454 0.054
Linear response progress:
Degree of freedom: 322/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130145335048E+00 -0.13015E+00 0.52110E-02 19005 0.426E-01
RMM: 2 -0.107635580088E+00 0.22510E-01 -0.12069E-02 11195 0.128E-01 0.264E-01
RMM: 3 -0.102473922374E+00 0.51617E-02 -0.37278E-03 11657 0.554E-02 0.129E-01
RMM: 4 -0.998458530821E-01 0.26281E-02 -0.55544E-04 11723 0.230E-02 0.523E-02
RMM: 5 -0.987045375796E-01 0.11413E-02 -0.78982E-05 11841 0.928E-03 0.149E-02
RMM: 6 -0.986593876505E-01 0.45150E-04 -0.93991E-06 11995 0.304E-03 0.675E-03
RMM: 7 -0.986926691500E-01 -0.33281E-04 -0.15056E-06 11838 0.129E-03 0.218E-03
RMM: 8 -0.987361030113E-01 -0.43434E-04 -0.49075E-07 12132 0.649E-04 0.688E-04
RMM: 9 -0.987360985681E-01 0.44432E-08 -0.13374E-07 12552 0.240E-04 0.394E-04
first order change of Fermi-energy 0.327806928757757
force on displaced ion 108 direction 1 : -56.698 3.151 -3.890
Born effective charge ion 108 direction 1 : -0.406 0.562 -0.182
Linear response progress:
Degree of freedom: 323/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129229788127E+00 -0.12923E+00 0.29478E-02 18520 0.409E-01
RMM: 2 -0.106915293474E+00 0.22314E-01 -0.10746E-02 11257 0.116E-01 0.263E-01
RMM: 3 -0.102076758499E+00 0.48385E-02 -0.36514E-03 11716 0.527E-02 0.130E-01
RMM: 4 -0.994923650783E-01 0.25844E-02 -0.54899E-04 11787 0.219E-02 0.510E-02
RMM: 5 -0.983812038171E-01 0.11112E-02 -0.69757E-05 11818 0.819E-03 0.106E-02
RMM: 6 -0.984000859876E-01 -0.18882E-04 -0.59982E-06 12117 0.244E-03 0.620E-03
RMM: 7 -0.984387333975E-01 -0.38647E-04 -0.20212E-06 11834 0.123E-03 0.194E-03
RMM: 8 -0.984722442419E-01 -0.33511E-04 -0.68995E-07 11995 0.562E-04 0.699E-04
RMM: 9 -0.984714400554E-01 0.80419E-06 -0.51873E-07 12527 0.257E-04 0.396E-04
first order change of Fermi-energy -8.776650217880988E-002
force on displaced ion 108 direction 2 : 3.152 -64.146 -13.566
Born effective charge ion 108 direction 2 : 0.160 -0.128 0.013
Linear response progress:
Degree of freedom: 324/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.947572293213E-01 -0.94757E-01 0.32257E-03 14429 0.311E-01
RMM: 2 -0.911633547503E-01 0.35939E-02 -0.59512E-03 11067 0.685E-02 0.180E-01
RMM: 3 -0.885958390371E-01 0.25675E-02 -0.72623E-04 11170 0.259E-02 0.941E-02
RMM: 4 -0.862419339739E-01 0.23539E-02 -0.48939E-04 11406 0.203E-02 0.166E-02
RMM: 5 -0.864836560075E-01 -0.24172E-03 -0.13519E-05 12167 0.408E-03 0.721E-03
RMM: 6 -0.866828622185E-01 -0.19921E-03 -0.20359E-06 12090 0.156E-03 0.284E-03
RMM: 7 -0.867326835152E-01 -0.49821E-04 -0.43183E-07 12233 0.672E-04 0.788E-04
RMM: 8 -0.867410400745E-01 -0.83566E-05 -0.10621E-07 12475 0.256E-04 0.355E-04
first order change of Fermi-energy -9.515794909487063E-002
force on displaced ion 108 direction 3 : -3.888 -13.563 -17.225
Born effective charge ion 108 direction 3 : 0.266 0.106 -0.297
Linear response progress:
Degree of freedom: 325/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128215608386E+00 -0.12822E+00 0.22137E-02 18522 0.399E-01
RMM: 2 -0.106427771438E+00 0.21788E-01 -0.10059E-02 11317 0.110E-01 0.245E-01
RMM: 3 -0.102710462858E+00 0.37173E-02 -0.22607E-03 11533 0.429E-02 0.127E-01
RMM: 4 -0.997892110592E-01 0.29213E-02 -0.72175E-04 11578 0.236E-02 0.367E-02
RMM: 5 -0.991800957331E-01 0.60912E-03 -0.27740E-05 11850 0.568E-03 0.100E-02
RMM: 6 -0.991806015355E-01 -0.50580E-06 -0.49843E-06 12080 0.212E-03 0.411E-03
first order change of Fermi-energy 3.782725475930393E-002
force on displaced ion 109 direction 1 : -64.148 7.243 1.506
Born effective charge ion 109 direction 1 : -0.170 0.174 -0.120
Linear response progress:
Degree of freedom: 326/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138095868715E+00 -0.13810E+00 0.45488E-02 19170 0.442E-01
RMM: 2 -0.110948294220E+00 0.27148E-01 -0.12790E-02 10970 0.132E-01 0.289E-01
RMM: 3 -0.104877102815E+00 0.60712E-02 -0.49615E-03 11416 0.614E-02 0.142E-01
RMM: 4 -0.101830495084E+00 0.30466E-02 -0.69031E-04 11576 0.253E-02 0.576E-02
RMM: 5 -0.100465751956E+00 0.13647E-02 -0.92437E-05 11721 0.980E-03 0.109E-02
RMM: 6 -0.100445367571E+00 0.20384E-04 -0.42278E-06 12149 0.230E-03 0.520E-03
RMM: 7 -0.100494271194E+00 -0.48904E-04 -0.11299E-06 11940 0.116E-03 0.197E-03
RMM: 8 -0.100524873535E+00 -0.30602E-04 -0.26242E-07 12170 0.542E-04 0.645E-04
RMM: 9 -0.100524844897E+00 0.28638E-07 -0.90812E-08 12632 0.200E-04 0.382E-04
first order change of Fermi-energy 0.318095299170329
force on displaced ion 109 direction 2 : 7.238 -65.341 -6.273
Born effective charge ion 109 direction 2 : -0.141 0.197 -0.128
Linear response progress:
Degree of freedom: 327/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.910802148462E-01 -0.91080E-01 -0.86474E-03 13599 0.296E-01
RMM: 2 -0.881854447771E-01 0.28948E-02 -0.54184E-03 11012 0.633E-02 0.182E-01
RMM: 3 -0.859093519914E-01 0.22761E-02 -0.65331E-04 10910 0.250E-02 0.963E-02
RMM: 4 -0.839076347368E-01 0.20017E-02 -0.41876E-04 10948 0.190E-02 0.192E-02
RMM: 5 -0.841270036815E-01 -0.21937E-03 -0.16245E-05 12101 0.435E-03 0.101E-02
RMM: 6 -0.842945339073E-01 -0.16753E-03 -0.33255E-06 11927 0.176E-03 0.468E-03
RMM: 7 -0.844501939289E-01 -0.15566E-03 -0.86367E-07 11554 0.990E-04 0.897E-04
RMM: 8 -0.844623011697E-01 -0.12107E-04 -0.94737E-08 12344 0.270E-04 0.377E-04
RMM: 9 -0.844634215153E-01 -0.11203E-05 -0.38286E-08 12393 0.134E-04 0.175E-04
first order change of Fermi-energy -3.195459143724433E-002
force on displaced ion 109 direction 3 : 1.499 -6.272 -13.636
Born effective charge ion 109 direction 3 : -0.052 0.031 -0.102
Linear response progress:
Degree of freedom: 328/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.125484017568E+00 -0.12548E+00 0.25282E-02 18689 0.396E-01
RMM: 2 -0.104018853624E+00 0.21465E-01 -0.98579E-03 11394 0.110E-01 0.244E-01
RMM: 3 -0.100282270372E+00 0.37366E-02 -0.22762E-03 11729 0.434E-02 0.126E-01
RMM: 4 -0.975890949576E-01 0.26932E-02 -0.59036E-04 11688 0.220E-02 0.397E-02
RMM: 5 -0.968427140126E-01 0.74638E-03 -0.37664E-05 11923 0.641E-03 0.100E-02
RMM: 6 -0.968767724810E-01 -0.34058E-04 -0.55413E-06 12095 0.230E-03 0.570E-03
RMM: 7 -0.969094273450E-01 -0.32655E-04 -0.16092E-06 11921 0.119E-03 0.188E-03
RMM: 8 -0.969349804196E-01 -0.25553E-04 -0.31274E-07 12109 0.554E-04 0.743E-04
RMM: 9 -0.969380861876E-01 -0.31058E-05 -0.63128E-08 12561 0.299E-04 0.390E-04
first order change of Fermi-energy -0.126136850687597
force on displaced ion 110 direction 1 : -58.578 4.319 -4.871
Born effective charge ion 110 direction 1 : 0.145 -0.163 0.177
Linear response progress:
Degree of freedom: 329/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.141233930395E+00 -0.14123E+00 0.54006E-02 19577 0.446E-01
RMM: 2 -0.114175726770E+00 0.27058E-01 -0.13840E-02 11106 0.139E-01 0.305E-01
RMM: 3 -0.107428302142E+00 0.67474E-02 -0.59214E-03 11419 0.668E-02 0.147E-01
RMM: 4 -0.104428381675E+00 0.29999E-02 -0.65909E-04 11675 0.252E-02 0.633E-02
RMM: 5 -0.102878533953E+00 0.15498E-02 -0.11375E-04 11581 0.108E-02 0.127E-02
RMM: 6 -0.102840169912E+00 0.38364E-04 -0.75616E-06 12126 0.286E-03 0.707E-03
RMM: 7 -0.102870475167E+00 -0.30305E-04 -0.19896E-06 11828 0.137E-03 0.252E-03
RMM: 8 -0.102911760110E+00 -0.41285E-04 -0.70798E-07 12074 0.709E-04 0.707E-04
RMM: 9 -0.102911612796E+00 0.14731E-06 -0.19971E-07 12707 0.234E-04 0.418E-04
first order change of Fermi-energy -0.289191660156740
force on displaced ion 110 direction 2 : 4.318 -74.296 -8.000
Born effective charge ion 110 direction 2 : 0.554 -0.647 0.030
Linear response progress:
Degree of freedom: 330/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.946955003808E-01 -0.94696E-01 -0.74580E-03 14257 0.305E-01
RMM: 2 -0.911666321848E-01 0.35289E-02 -0.53611E-03 11197 0.674E-02 0.180E-01
RMM: 3 -0.885081846193E-01 0.26584E-02 -0.73867E-04 11211 0.268E-02 0.941E-02
RMM: 4 -0.862196301279E-01 0.22886E-02 -0.47545E-04 11167 0.204E-02 0.182E-02
RMM: 5 -0.864242869351E-01 -0.20466E-03 -0.13447E-05 12051 0.408E-03 0.752E-03
RMM: 6 -0.866532481206E-01 -0.22896E-03 -0.17672E-06 11947 0.152E-03 0.225E-03
RMM: 7 -0.866912018105E-01 -0.37954E-04 -0.35183E-07 12354 0.566E-04 0.770E-04
RMM: 8 -0.867022196978E-01 -0.11018E-04 -0.67972E-08 12446 0.232E-04 0.276E-04
RMM: 9 -0.867043334838E-01 -0.21138E-05 -0.43782E-08 13037 0.128E-04 0.159E-04
first order change of Fermi-energy 0.144573813764137
force on displaced ion 110 direction 3 : -4.873 -8.002 -14.141
Born effective charge ion 110 direction 3 : 0.096 -0.069 -0.309
Linear response progress:
Degree of freedom: 331/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137668166727E+00 -0.13767E+00 0.45445E-02 18967 0.444E-01
RMM: 2 -0.111124256086E+00 0.26544E-01 -0.12300E-02 11105 0.132E-01 0.290E-01
RMM: 3 -0.105351867179E+00 0.57724E-02 -0.40185E-03 11593 0.572E-02 0.144E-01
RMM: 4 -0.101880012990E+00 0.34719E-02 -0.86383E-04 11598 0.278E-02 0.495E-02
RMM: 5 -0.100848390194E+00 0.10316E-02 -0.74188E-05 11841 0.906E-03 0.155E-02
RMM: 6 -0.100803076205E+00 0.45314E-04 -0.97305E-06 11955 0.308E-03 0.726E-03
RMM: 7 -0.100830476299E+00 -0.27400E-04 -0.16088E-06 11824 0.132E-03 0.237E-03
RMM: 8 -0.100868950840E+00 -0.38475E-04 -0.56972E-07 12165 0.685E-04 0.754E-04
RMM: 9 -0.100869183416E+00 -0.23258E-06 -0.18664E-07 12605 0.257E-04 0.429E-04
first order change of Fermi-energy -0.223365506073192
force on displaced ion 111 direction 1 : -68.607 -5.134 -5.568
Born effective charge ion 111 direction 1 : 0.233 -0.286 0.140
Linear response progress:
Degree of freedom: 332/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133259377308E+00 -0.13326E+00 0.50978E-02 18435 0.420E-01
RMM: 2 -0.110583981420E+00 0.22675E-01 -0.11418E-02 11212 0.118E-01 0.274E-01
RMM: 3 -0.105667584609E+00 0.49164E-02 -0.35915E-03 11480 0.528E-02 0.139E-01
RMM: 4 -0.102607335255E+00 0.30602E-02 -0.70349E-04 11558 0.246E-02 0.495E-02
RMM: 5 -0.101553195939E+00 0.10541E-02 -0.63176E-05 11710 0.806E-03 0.118E-02
RMM: 6 -0.101530693521E+00 0.22502E-04 -0.60068E-06 12078 0.245E-03 0.545E-03
RMM: 7 -0.101570766288E+00 -0.40073E-04 -0.16201E-06 11961 0.116E-03 0.186E-03
RMM: 8 -0.101597377511E+00 -0.26611E-04 -0.60765E-07 12288 0.543E-04 0.952E-04
RMM: 9 -0.101601114349E+00 -0.37368E-05 -0.25288E-07 12479 0.277E-04 0.434E-04
first order change of Fermi-energy 0.137730683937543
force on displaced ion 111 direction 2 : -5.134 -76.003 -6.162
Born effective charge ion 111 direction 2 : -0.157 0.093 0.094
Linear response progress:
Degree of freedom: 333/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.924898844147E-01 -0.92490E-01 -0.75747E-03 13457 0.303E-01
RMM: 2 -0.896429193435E-01 0.28470E-02 -0.50818E-03 11062 0.634E-02 0.185E-01
RMM: 3 -0.872681039981E-01 0.23748E-02 -0.61355E-04 10574 0.249E-02 0.989E-02
RMM: 4 -0.849555732591E-01 0.23125E-02 -0.51696E-04 10937 0.213E-02 0.163E-02
RMM: 5 -0.854093576274E-01 -0.45378E-03 -0.17604E-05 12086 0.470E-03 0.804E-03
RMM: 6 -0.856112253273E-01 -0.20187E-03 -0.26405E-06 11895 0.167E-03 0.243E-03
RMM: 7 -0.856409901328E-01 -0.29765E-04 -0.29328E-07 12143 0.537E-04 0.827E-04
RMM: 8 -0.856477825022E-01 -0.67924E-05 -0.10104E-07 12528 0.226E-04 0.339E-04
first order change of Fermi-energy 4.134065693546241E-002
force on displaced ion 111 direction 3 : -5.568 -6.163 -11.820
Born effective charge ion 111 direction 3 : -0.066 0.035 -0.228
Linear response progress:
Degree of freedom: 334/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132197780849E+00 -0.13220E+00 0.60864E-02 19460 0.451E-01
RMM: 2 -0.107233466009E+00 0.24964E-01 -0.13471E-02 11368 0.142E-01 0.254E-01
RMM: 3 -0.103111717624E+00 0.41217E-02 -0.33995E-03 11713 0.531E-02 0.129E-01
RMM: 4 -0.100907776949E+00 0.22039E-02 -0.44857E-04 11895 0.215E-02 0.542E-02
RMM: 5 -0.998405888125E-01 0.10672E-02 -0.82219E-05 11709 0.913E-03 0.146E-02
RMM: 6 -0.997997893173E-01 0.40799E-04 -0.14929E-05 12049 0.292E-03 0.586E-03
RMM: 7 -0.998492644257E-01 -0.49475E-04 -0.13553E-05 11950 0.134E-03 0.274E-03
RMM: 8 -0.998769182165E-01 -0.27654E-04 -0.15271E-05 12271 0.670E-04 0.981E-04
RMM: 9 -0.998857641427E-01 -0.88459E-05 -0.88459E-06 12384 0.288E-04 0.482E-04
first order change of Fermi-energy 0.127721699497596
force on displaced ion 112 direction 1 : -59.260 0.511 -1.047
Born effective charge ion 112 direction 1 : 0.234 -0.314 0.222
Linear response progress:
Degree of freedom: 335/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130267628970E+00 -0.13027E+00 0.91828E-02 19895 0.471E-01
RMM: 2 -0.102965559333E+00 0.27302E-01 -0.15366E-02 11477 0.151E-01 0.271E-01
RMM: 3 -0.990049353469E-01 0.39606E-02 -0.30717E-03 11735 0.529E-02 0.139E-01
RMM: 4 -0.965816904752E-01 0.24232E-02 -0.52822E-04 11905 0.236E-02 0.536E-02
RMM: 5 -0.956130744095E-01 0.96862E-03 -0.83337E-05 11839 0.951E-03 0.163E-02
RMM: 6 -0.955896051759E-01 0.23469E-04 -0.10190E-05 12118 0.315E-03 0.675E-03
RMM: 7 -0.956837070267E-01 -0.94102E-04 -0.24002E-06 11914 0.160E-03 0.223E-03
RMM: 8 -0.957060575313E-01 -0.22351E-04 -0.45358E-07 12350 0.641E-04 0.133E-03
RMM: 9 -0.957107825597E-01 -0.47250E-05 -0.18638E-07 12393 0.352E-04 0.602E-04
first order change of Fermi-energy -0.380524310275310
force on displaced ion 112 direction 2 : 0.510 -60.834 -0.053
Born effective charge ion 112 direction 2 : -0.385 0.497 -0.035
Linear response progress:
Degree of freedom: 336/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.931448947603E-01 -0.93145E-01 0.36032E-03 14513 0.320E-01
RMM: 2 -0.906571018701E-01 0.24878E-02 -0.58502E-03 11457 0.716E-02 0.153E-01
RMM: 3 -0.888505369191E-01 0.18066E-02 -0.41772E-04 10986 0.215E-02 0.840E-02
RMM: 4 -0.869128518957E-01 0.19377E-02 -0.28484E-04 10909 0.169E-02 0.141E-02
RMM: 5 -0.870702042930E-01 -0.15735E-03 -0.14835E-05 12127 0.416E-03 0.823E-03
RMM: 6 -0.872352522922E-01 -0.16505E-03 -0.23299E-06 11861 0.155E-03 0.359E-03
RMM: 7 -0.873406124434E-01 -0.10536E-03 -0.66192E-07 11748 0.839E-04 0.127E-03
RMM: 8 -0.873543075295E-01 -0.13695E-04 -0.12202E-07 12386 0.298E-04 0.371E-04
RMM: 9 -0.873522255597E-01 0.20820E-05 -0.59921E-08 12559 0.141E-04 0.162E-04
first order change of Fermi-energy 1.151306598388135E-002
force on displaced ion 112 direction 3 : -1.048 -0.052 -13.984
Born effective charge ion 112 direction 3 : 0.101 -0.100 0.102
Linear response progress:
Degree of freedom: 337/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129219981580E-01 -0.12922E-01 -0.10701E-02 15938 0.126E-01
RMM: 2 -0.113551309414E-01 0.15669E-02 -0.98364E-04 11571 0.311E-02 0.133E-01
RMM: 3 -0.102460871193E-01 0.11090E-02 -0.33760E-04 11275 0.158E-02 0.734E-02
RMM: 4 -0.906035027449E-02 0.11857E-02 -0.74943E-05 11336 0.816E-03 0.240E-02
RMM: 5 -0.849190179399E-02 0.56845E-03 -0.12411E-05 11610 0.351E-03 0.609E-03
RMM: 6 -0.846702114934E-02 0.24881E-04 -0.15166E-06 11937 0.128E-03 0.271E-03
RMM: 7 -0.846797403328E-02 -0.95288E-06 -0.47141E-07 11722 0.728E-04 0.886E-04
first order change of Fermi-energy -4.865108065987833E-003
force on displaced ion 113 direction 1 : -8.557 8.851 6.568
Born effective charge ion 113 direction 1 : 0.187 0.004 -0.013
Linear response progress:
Degree of freedom: 338/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.169482904727E-01 -0.16948E-01 -0.16038E-02 17725 0.149E-01
RMM: 2 -0.123161395141E-01 0.46322E-02 -0.16961E-03 11407 0.421E-02 0.172E-01
RMM: 3 -0.106252975920E-01 0.16908E-02 -0.97238E-04 11383 0.254E-02 0.892E-02
RMM: 4 -0.948027645631E-02 0.11450E-02 -0.84473E-05 11603 0.918E-03 0.388E-02
RMM: 5 -0.854853976395E-02 0.93174E-03 -0.28989E-05 11546 0.542E-03 0.769E-03
RMM: 6 -0.851460604454E-02 0.33934E-04 -0.24144E-06 12040 0.173E-03 0.344E-03
RMM: 7 -0.851316853726E-02 0.14375E-05 -0.60404E-07 11757 0.884E-04 0.116E-03
first order change of Fermi-energy 5.714360904407467E-003
force on displaced ion 113 direction 2 : 8.851 -17.295 -14.297
Born effective charge ion 113 direction 2 : 0.154 0.133 0.015
Linear response progress:
Degree of freedom: 339/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.161133436833E-01 -0.16113E-01 -0.15090E-02 17486 0.144E-01
RMM: 2 -0.120025835720E-01 0.41108E-02 -0.17142E-03 11589 0.419E-02 0.165E-01
RMM: 3 -0.104318859029E-01 0.15707E-02 -0.92076E-04 11379 0.247E-02 0.865E-02
RMM: 4 -0.935013657351E-02 0.10817E-02 -0.86692E-05 11512 0.908E-03 0.371E-02
RMM: 5 -0.848396544703E-02 0.86617E-03 -0.27429E-05 11548 0.511E-03 0.642E-03
RMM: 6 -0.846273442312E-02 0.21231E-04 -0.18844E-06 12021 0.153E-03 0.344E-03
RMM: 7 -0.846321426745E-02 -0.47984E-06 -0.57698E-07 11749 0.852E-04 0.111E-03
first order change of Fermi-energy -5.885117178183741E-003
force on displaced ion 113 direction 3 : 6.567 -14.297 -16.690
Born effective charge ion 113 direction 3 : 0.017 -0.030 0.154
Linear response progress:
Degree of freedom: 340/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133094901860E-01 -0.13309E-01 -0.11054E-02 16470 0.126E-01
RMM: 2 -0.111086452431E-01 0.22008E-02 -0.11669E-03 11542 0.332E-02 0.136E-01
RMM: 3 -0.100165793767E-01 0.10921E-02 -0.40685E-04 11297 0.170E-02 0.741E-02
RMM: 4 -0.887408577295E-02 0.11425E-02 -0.84532E-05 11428 0.835E-03 0.240E-02
RMM: 5 -0.833426284534E-02 0.53982E-03 -0.92315E-06 11575 0.303E-03 0.375E-03
RMM: 6 -0.832790267121E-02 0.63602E-05 -0.63023E-07 12033 0.925E-04 0.200E-03
first order change of Fermi-energy 5.798407429602470E-003
force on displaced ion 114 direction 1 : -10.480 8.284 8.324
Born effective charge ion 114 direction 1 : 0.127 0.058 0.065
Linear response progress:
Degree of freedom: 341/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.150321844205E-01 -0.15032E-01 -0.14187E-02 17394 0.138E-01
RMM: 2 -0.117564752173E-01 0.32757E-02 -0.13091E-03 11495 0.373E-02 0.160E-01
RMM: 3 -0.102321978766E-01 0.15243E-02 -0.72316E-04 11287 0.222E-02 0.839E-02
RMM: 4 -0.899082352791E-02 0.12414E-02 -0.99509E-05 11479 0.935E-03 0.314E-02
RMM: 5 -0.829273791586E-02 0.69809E-03 -0.17770E-05 11566 0.418E-03 0.755E-03
RMM: 6 -0.825266961557E-02 0.40068E-04 -0.23857E-06 12064 0.147E-03 0.294E-03
RMM: 7 -0.825377183927E-02 -0.11022E-05 -0.39545E-07 11792 0.679E-04 0.967E-04
first order change of Fermi-energy 5.095861925608069E-003
force on displaced ion 114 direction 2 : 8.288 -13.181 -12.496
Born effective charge ion 114 direction 2 : 0.066 0.137 -0.081
Linear response progress:
Degree of freedom: 342/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164967309017E-01 -0.16497E-01 -0.20395E-02 17675 0.141E-01
RMM: 2 -0.118840167339E-01 0.46127E-02 -0.16441E-03 11544 0.415E-02 0.166E-01
RMM: 3 -0.102844738912E-01 0.15995E-02 -0.86577E-04 11201 0.240E-02 0.866E-02
RMM: 4 -0.907764750292E-02 0.12068E-02 -0.10812E-04 11345 0.981E-03 0.343E-02
RMM: 5 -0.833835903413E-02 0.73929E-03 -0.21229E-05 11557 0.454E-03 0.812E-03
RMM: 6 -0.829081794058E-02 0.47541E-04 -0.27886E-06 12023 0.158E-03 0.304E-03
RMM: 7 -0.829167064513E-02 -0.85270E-06 -0.37896E-07 11783 0.684E-04 0.110E-03
first order change of Fermi-energy -2.568100638122850E-003
force on displaced ion 114 direction 3 : 8.325 -12.495 -17.453
Born effective charge ion 114 direction 3 : 0.027 -0.064 0.070
Linear response progress:
Degree of freedom: 343/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.140657069865E-01 -0.14066E-01 -0.13944E-02 16720 0.134E-01
RMM: 2 -0.115461765250E-01 0.25195E-02 -0.12848E-03 11518 0.352E-02 0.135E-01
RMM: 3 -0.102174855614E-01 0.13287E-02 -0.52140E-04 11457 0.192E-02 0.718E-02
RMM: 4 -0.913251739159E-02 0.10850E-02 -0.57085E-05 11588 0.741E-03 0.296E-02
RMM: 5 -0.834805673159E-02 0.78446E-03 -0.17339E-05 11593 0.413E-03 0.584E-03
RMM: 6 -0.831503438743E-02 0.33022E-04 -0.15008E-06 12005 0.130E-03 0.277E-03
RMM: 7 -0.830943275181E-02 0.56016E-05 -0.31309E-07 11752 0.646E-04 0.955E-04
first order change of Fermi-energy -4.896772152063189E-003
force on displaced ion 115 direction 1 : -11.480 -2.662 -8.446
Born effective charge ion 115 direction 1 : 0.083 -0.063 -0.164
Linear response progress:
Degree of freedom: 344/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122680062895E-01 -0.12268E-01 -0.10507E-02 15642 0.130E-01
RMM: 2 -0.110821569706E-01 0.11858E-02 -0.84154E-04 11556 0.302E-02 0.124E-01
RMM: 3 -0.990491750507E-02 0.11772E-02 -0.28939E-04 11415 0.148E-02 0.678E-02
RMM: 4 -0.869059374992E-02 0.12143E-02 -0.56224E-05 11511 0.720E-03 0.221E-02
RMM: 5 -0.809583055084E-02 0.59476E-03 -0.83781E-06 11722 0.299E-03 0.464E-03
RMM: 6 -0.807897017798E-02 0.16860E-04 -0.93454E-07 12121 0.101E-03 0.248E-03
RMM: 7 -0.807570775820E-02 0.32624E-05 -0.29841E-07 11811 0.600E-04 0.692E-04
first order change of Fermi-energy 1.912662502634443E-003
force on displaced ion 115 direction 2 : -2.663 -6.643 -6.533
Born effective charge ion 115 direction 2 : 0.001 0.129 -0.090
Linear response progress:
Degree of freedom: 345/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.172161028110E-01 -0.17216E-01 -0.23274E-02 18319 0.151E-01
RMM: 2 -0.123162324415E-01 0.48999E-02 -0.14352E-03 11418 0.428E-02 0.173E-01
RMM: 3 -0.103477205547E-01 0.19685E-02 -0.11409E-03 11492 0.278E-02 0.871E-02
RMM: 4 -0.917659841330E-02 0.11711E-02 -0.83051E-05 11676 0.913E-03 0.396E-02
RMM: 5 -0.815927541135E-02 0.10173E-02 0.97693E-05 11632 0.545E-03 0.794E-03
RMM: 6 -0.811812829884E-02 0.41147E-04 0.37266E-05 12053 0.171E-03 0.353E-03
RMM: 7 -0.810791527482E-02 0.10213E-04 0.62338E-05 11856 0.780E-04 0.115E-03
RMM: 8 -0.810847180561E-02 -0.55653E-06 0.71000E-05 12153 0.319E-04 0.555E-04
first order change of Fermi-energy -1.501385924806975E-004
force on displaced ion 115 direction 3 : -8.446 -6.534 -17.246
Born effective charge ion 115 direction 3 : -0.149 -0.051 -0.034
Linear response progress:
Degree of freedom: 346/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.150151027042E-01 -0.15015E-01 -0.17636E-02 17833 0.139E-01
RMM: 2 -0.110879914256E-01 0.39271E-02 -0.15933E-03 11651 0.401E-02 0.143E-01
RMM: 3 -0.980718871215E-02 0.12808E-02 -0.66520E-04 11476 0.217E-02 0.754E-02
RMM: 4 -0.886521313550E-02 0.94198E-03 -0.76100E-05 11596 0.862E-03 0.321E-02
RMM: 5 -0.819907564536E-02 0.66614E-03 -0.23615E-05 11564 0.476E-03 0.907E-03
RMM: 6 -0.813556434371E-02 0.63511E-04 -0.32912E-06 11908 0.171E-03 0.298E-03
RMM: 7 -0.813594444573E-02 -0.38010E-06 -0.44898E-07 11784 0.718E-04 0.145E-03
first order change of Fermi-energy 1.879571152904047E-002
force on displaced ion 116 direction 1 : -14.538 -5.606 -8.376
Born effective charge ion 116 direction 1 : 0.144 -0.025 -0.015
Linear response progress:
Degree of freedom: 347/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123030409304E-01 -0.12303E-01 -0.99089E-03 16652 0.131E-01
RMM: 2 -0.105290345869E-01 0.17740E-02 -0.10532E-03 11626 0.335E-02 0.125E-01
RMM: 3 -0.949333873353E-02 0.10357E-02 -0.38694E-04 11478 0.170E-02 0.681E-02
RMM: 4 -0.855072034030E-02 0.94262E-03 -0.64945E-05 11580 0.796E-03 0.252E-02
RMM: 5 -0.801747397740E-02 0.53325E-03 -0.13971E-05 11656 0.382E-03 0.632E-03
RMM: 6 -0.798711836104E-02 0.30356E-04 -0.14540E-06 12025 0.129E-03 0.269E-03
RMM: 7 -0.799119016420E-02 -0.40718E-05 -0.12387E-08 11822 0.689E-04 0.105E-03
first order change of Fermi-energy -6.292941872909630E-003
force on displaced ion 116 direction 2 : -5.607 -9.500 -6.670
Born effective charge ion 116 direction 2 : -0.042 0.143 0.010
Linear response progress:
Degree of freedom: 348/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142741738359E-01 -0.14274E-01 -0.15363E-02 17452 0.138E-01
RMM: 2 -0.110005834705E-01 0.32736E-02 -0.13197E-03 11623 0.375E-02 0.138E-01
RMM: 3 -0.977250983446E-02 0.12281E-02 -0.51967E-04 11513 0.194E-02 0.736E-02
RMM: 4 -0.875816898278E-02 0.10143E-02 -0.65956E-05 11687 0.810E-03 0.293E-02
RMM: 5 -0.809464925572E-02 0.66352E-03 -0.17250E-05 11727 0.424E-03 0.699E-03
RMM: 6 -0.805913533835E-02 0.35514E-04 -0.20401E-06 11992 0.144E-03 0.282E-03
RMM: 7 -0.806071492921E-02 -0.15796E-05 -0.43861E-07 11809 0.710E-04 0.112E-03
first order change of Fermi-energy -7.039900539895783E-003
force on displaced ion 116 direction 3 : -8.377 -6.670 -11.514
Born effective charge ion 116 direction 3 : -0.077 -0.069 0.211
Linear response progress:
Degree of freedom: 349/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126350880680E-01 -0.12635E-01 -0.12433E-02 15656 0.124E-01
RMM: 2 -0.110644227526E-01 0.15707E-02 -0.96629E-04 11562 0.297E-02 0.120E-01
RMM: 3 -0.998964874538E-02 0.10748E-02 -0.30589E-04 11487 0.151E-02 0.659E-02
RMM: 4 -0.892821070724E-02 0.10614E-02 -0.51496E-05 11504 0.696E-03 0.240E-02
RMM: 5 -0.830571382594E-02 0.62250E-03 -0.12367E-05 11712 0.354E-03 0.559E-03
RMM: 6 -0.828564056177E-02 0.20073E-04 -0.13507E-06 11972 0.117E-03 0.259E-03
RMM: 7 -0.828513492095E-02 0.50564E-06 -0.40631E-07 11766 0.673E-04 0.787E-04
first order change of Fermi-energy 4.495582817176658E-003
force on displaced ion 117 direction 1 : -8.582 6.837 2.761
Born effective charge ion 117 direction 1 : 0.119 0.118 0.011
Linear response progress:
Degree of freedom: 350/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.186189521284E-01 -0.18619E-01 -0.23922E-02 18347 0.158E-01
RMM: 2 -0.125712759966E-01 0.60477E-02 -0.16874E-03 11344 0.464E-02 0.178E-01
RMM: 3 -0.105603104644E-01 0.20110E-02 -0.12209E-03 11469 0.284E-02 0.900E-02
RMM: 4 -0.941336093482E-02 0.11469E-02 -0.81446E-05 11612 0.921E-03 0.420E-02
RMM: 5 -0.835622313411E-02 0.10571E-02 -0.36050E-05 11612 0.600E-03 0.935E-03
RMM: 6 -0.830379705456E-02 0.52426E-04 -0.33470E-06 12021 0.186E-03 0.376E-03
RMM: 7 -0.829677447325E-02 0.70226E-05 -0.60483E-07 11773 0.859E-04 0.124E-03
first order change of Fermi-energy 2.776370844381759E-003
force on displaced ion 117 direction 2 : 6.835 -19.962 -8.875
Born effective charge ion 117 direction 2 : 0.128 -0.006 -0.123
Linear response progress:
Degree of freedom: 351/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126223739525E-01 -0.12622E-01 -0.10803E-02 15938 0.132E-01
RMM: 2 -0.111739617651E-01 0.14484E-02 -0.88284E-04 11406 0.315E-02 0.134E-01
RMM: 3 -0.990399379738E-02 0.12700E-02 -0.44135E-04 11401 0.179E-02 0.713E-02
RMM: 4 -0.883029126734E-02 0.10737E-02 -0.57600E-05 11487 0.748E-03 0.274E-02
RMM: 5 -0.814139438691E-02 0.68890E-03 -0.14511E-05 11594 0.390E-03 0.638E-03
RMM: 6 -0.811545253341E-02 0.25942E-04 -0.16121E-06 12025 0.128E-03 0.307E-03
RMM: 7 -0.810977567714E-02 0.56769E-05 -0.47924E-07 11811 0.745E-04 0.751E-04
first order change of Fermi-energy 2.617292779771851E-003
force on displaced ion 117 direction 3 : 2.760 -8.876 -7.915
Born effective charge ion 117 direction 3 : -0.015 -0.011 0.190
Linear response progress:
Degree of freedom: 352/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146548295297E-01 -0.14655E-01 -0.15134E-02 17661 0.136E-01
RMM: 2 -0.108181241266E-01 0.38367E-02 -0.15807E-03 11618 0.391E-02 0.143E-01
RMM: 3 -0.961212861931E-02 0.12060E-02 -0.65133E-04 11436 0.210E-02 0.755E-02
RMM: 4 -0.871055652843E-02 0.90157E-03 -0.70756E-05 11550 0.808E-03 0.311E-02
RMM: 5 -0.805748878069E-02 0.65307E-03 -0.18232E-05 11598 0.418E-03 0.500E-03
RMM: 6 -0.804374931892E-02 0.13739E-04 -0.12100E-06 12050 0.117E-03 0.282E-03
RMM: 7 -0.804994463686E-02 -0.61953E-05 -0.37377E-07 11726 0.676E-04 0.968E-04
first order change of Fermi-energy -1.408152471216173E-003
force on displaced ion 118 direction 1 : -14.629 -6.865 -8.287
Born effective charge ion 118 direction 1 : 0.090 -0.012 -0.041
Linear response progress:
Degree of freedom: 353/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128461917450E-01 -0.12846E-01 -0.11023E-02 16928 0.132E-01
RMM: 2 -0.106609536216E-01 0.21852E-02 -0.10942E-03 11557 0.342E-02 0.127E-01
RMM: 3 -0.963574118801E-02 0.10252E-02 -0.35983E-04 11435 0.163E-02 0.691E-02
RMM: 4 -0.865698885212E-02 0.97875E-03 -0.65035E-05 11546 0.791E-03 0.256E-02
RMM: 5 -0.814375462558E-02 0.51323E-03 -0.17211E-05 11780 0.396E-03 0.948E-03
RMM: 6 -0.808257366127E-02 0.61181E-04 -0.34712E-06 11910 0.165E-03 0.276E-03
RMM: 7 -0.808148466702E-02 0.10890E-05 -0.49595E-07 11922 0.730E-04 0.113E-03
first order change of Fermi-energy 3.197687844092023E-003
force on displaced ion 118 direction 2 : -6.865 -9.723 -7.405
Born effective charge ion 118 direction 2 : -0.003 0.336 -0.087
Linear response progress:
Degree of freedom: 354/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135446464691E-01 -0.13545E-01 -0.13587E-02 17441 0.133E-01
RMM: 2 -0.107589502048E-01 0.27857E-02 -0.11518E-03 11582 0.354E-02 0.140E-01
RMM: 3 -0.954342505693E-02 0.12155E-02 -0.53057E-04 11418 0.191E-02 0.743E-02
RMM: 4 -0.856157676114E-02 0.98185E-03 -0.69278E-05 11566 0.806E-03 0.288E-02
RMM: 5 -0.795250706714E-02 0.60907E-03 -0.16451E-05 11604 0.402E-03 0.740E-03
RMM: 6 -0.792224861195E-02 0.30258E-04 -0.21985E-06 12103 0.140E-03 0.301E-03
RMM: 7 -0.792598723449E-02 -0.37386E-05 -0.40603E-07 11835 0.705E-04 0.100E-03
first order change of Fermi-energy -9.422508418621689E-004
force on displaced ion 118 direction 3 : -8.286 -7.405 -11.697
Born effective charge ion 118 direction 3 : 0.045 -0.055 0.144
Linear response progress:
Degree of freedom: 355/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.213660048905E-01 -0.21366E-01 -0.37454E-02 18716 0.162E-01
RMM: 2 -0.125016788521E-01 0.88643E-02 -0.24499E-03 11477 0.525E-02 0.192E-01
RMM: 3 -0.103408751631E-01 0.21608E-02 -0.15714E-03 11347 0.312E-02 0.961E-02
RMM: 4 -0.908900263837E-02 0.12519E-02 -0.13760E-04 11531 0.107E-02 0.417E-02
RMM: 5 -0.817985684996E-02 0.90915E-03 -0.30304E-05 11497 0.530E-03 0.549E-03
RMM: 6 -0.814318407863E-02 0.36673E-04 -0.11686E-06 12020 0.116E-03 0.218E-03
RMM: 7 -0.815340029888E-02 -0.10216E-04 -0.32488E-07 11993 0.577E-04 0.117E-03
RMM: 8 -0.815973679574E-02 -0.63365E-05 -0.10906E-07 11894 0.280E-04 0.463E-04
first order change of Fermi-energy -3.411704285394279E-003
force on displaced ion 119 direction 1 : -26.354 -5.757 -1.861
Born effective charge ion 119 direction 1 : -0.039 -0.010 0.009
Linear response progress:
Degree of freedom: 356/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116962992727E-01 -0.11696E-01 -0.15863E-02 14951 0.118E-01
RMM: 2 -0.102597481966E-01 0.14366E-02 -0.85505E-04 11413 0.272E-02 0.107E-01
RMM: 3 -0.946700733821E-02 0.79274E-03 -0.15166E-04 11263 0.109E-02 0.614E-02
RMM: 4 -0.833613485398E-02 0.11309E-02 -0.67176E-05 11321 0.739E-03 0.135E-02
RMM: 5 -0.804146994609E-02 0.29466E-03 -0.36279E-06 11684 0.196E-03 0.310E-03
RMM: 6 -0.805091406225E-02 -0.94441E-05 -0.61563E-07 11922 0.807E-04 0.118E-03
first order change of Fermi-energy 2.942841622100012E-003
force on displaced ion 119 direction 2 : -5.759 -6.951 -1.164
Born effective charge ion 119 direction 2 : 0.019 0.080 0.026
Linear response progress:
Degree of freedom: 357/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106077211975E-01 -0.10608E-01 -0.53995E-03 13828 0.118E-01
RMM: 2 -0.104206756917E-01 0.18705E-03 -0.63756E-04 11495 0.245E-02 0.106E-01
RMM: 3 -0.959002571312E-02 0.83065E-03 -0.77573E-05 11461 0.827E-03 0.616E-02
RMM: 4 -0.810592797551E-02 0.14841E-02 -0.76618E-05 11578 0.787E-03 0.680E-03
RMM: 5 -0.804309009226E-02 0.62838E-04 -0.20106E-06 12149 0.155E-03 0.283E-03
RMM: 6 -0.804237756945E-02 0.71252E-06 -0.43154E-07 12187 0.780E-04 0.145E-03
first order change of Fermi-energy -1.625083521268333E-002
force on displaced ion 119 direction 3 : -1.864 -1.163 -3.266
Born effective charge ion 119 direction 3 : 0.066 -0.052 0.282
Linear response progress:
Degree of freedom: 358/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118858938550E-01 -0.11886E-01 -0.14049E-02 14567 0.116E-01
RMM: 2 -0.105934932479E-01 0.12924E-02 -0.91299E-04 11433 0.269E-02 0.112E-01
RMM: 3 -0.968774351152E-02 0.90575E-03 -0.20154E-04 11407 0.122E-02 0.638E-02
RMM: 4 -0.856840542380E-02 0.11193E-02 -0.65285E-05 11352 0.745E-03 0.179E-02
RMM: 5 -0.817228960975E-02 0.39612E-03 -0.89816E-06 11756 0.287E-03 0.636E-03
RMM: 6 -0.815008772107E-02 0.22202E-04 -0.15472E-06 11903 0.116E-03 0.240E-03
RMM: 7 -0.815741302291E-02 -0.73253E-05 -0.40059E-07 11756 0.648E-04 0.830E-04
first order change of Fermi-energy 7.270418968874370E-003
force on displaced ion 120 direction 1 : -7.089 -5.015 -1.854
Born effective charge ion 120 direction 1 : 0.234 -0.084 0.037
Linear response progress:
Degree of freedom: 359/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.198256954352E-01 -0.19826E-01 -0.27088E-02 18671 0.159E-01
RMM: 2 -0.125624070235E-01 0.72633E-02 -0.21232E-03 11309 0.489E-02 0.187E-01
RMM: 3 -0.105064908474E-01 0.20559E-02 -0.14648E-03 11337 0.300E-02 0.941E-02
RMM: 4 -0.931547581032E-02 0.11910E-02 -0.11977E-04 11496 0.996E-03 0.417E-02
RMM: 5 -0.835780016204E-02 0.95768E-03 -0.32280E-05 11467 0.523E-03 0.560E-03
RMM: 6 -0.832449593541E-02 0.33304E-04 -0.13242E-06 12040 0.129E-03 0.247E-03
RMM: 7 -0.832787195583E-02 -0.33760E-05 -0.17806E-07 12039 0.572E-04 0.121E-03
first order change of Fermi-energy -7.023843594644585E-003
force on displaced ion 120 direction 2 : -5.016 -25.080 -7.867
Born effective charge ion 120 direction 2 : -0.091 0.069 -0.056
Linear response progress:
Degree of freedom: 360/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120230585304E-01 -0.12023E-01 -0.74314E-03 15106 0.124E-01
RMM: 2 -0.108378951106E-01 0.11852E-02 -0.92617E-04 11477 0.281E-02 0.121E-01
RMM: 3 -0.985349741478E-02 0.98440E-03 -0.21207E-04 11229 0.125E-02 0.678E-02
RMM: 4 -0.858590619316E-02 0.12676E-02 -0.67482E-05 11373 0.750E-03 0.170E-02
RMM: 5 -0.818099963978E-02 0.40491E-03 -0.51136E-06 11881 0.226E-03 0.441E-03
RMM: 6 -0.817191777179E-02 0.90819E-05 -0.89817E-07 12207 0.915E-04 0.241E-03
first order change of Fermi-energy -3.376642137842278E-003
force on displaced ion 120 direction 3 : -1.854 -7.864 -5.722
Born effective charge ion 120 direction 3 : -0.085 -0.080 0.188
Linear response progress:
Degree of freedom: 361/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.210064444508E-01 -0.21006E-01 -0.27528E-02 18780 0.166E-01
RMM: 2 -0.126309679716E-01 0.83755E-02 -0.25909E-03 11431 0.525E-02 0.190E-01
RMM: 3 -0.106197504236E-01 0.20112E-02 -0.14901E-03 11216 0.312E-02 0.964E-02
RMM: 4 -0.939037127087E-02 0.12294E-02 -0.14188E-04 11415 0.109E-02 0.415E-02
RMM: 5 -0.848629209998E-02 0.90408E-03 -0.30263E-05 11357 0.523E-03 0.576E-03
RMM: 6 -0.845442646765E-02 0.31866E-04 -0.16891E-06 12021 0.140E-03 0.312E-03
RMM: 7 -0.845496978063E-02 -0.54331E-06 -0.54031E-07 11876 0.683E-04 0.121E-03
first order change of Fermi-energy 9.501072513184994E-004
force on displaced ion 121 direction 1 : -27.980 -8.081 -1.557
Born effective charge ion 121 direction 1 : 0.115 -0.103 -0.013
Linear response progress:
Degree of freedom: 362/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126301366169E-01 -0.12630E-01 -0.16448E-02 15408 0.124E-01
RMM: 2 -0.107870773470E-01 0.18431E-02 -0.11117E-03 11419 0.308E-02 0.122E-01
RMM: 3 -0.979303070620E-02 0.99405E-03 -0.29029E-04 11276 0.147E-02 0.680E-02
RMM: 4 -0.868642781489E-02 0.11066E-02 -0.72611E-05 11298 0.797E-03 0.212E-02
RMM: 5 -0.822589087534E-02 0.46054E-03 -0.10883E-05 11639 0.319E-03 0.681E-03
RMM: 6 -0.819623486687E-02 0.29656E-04 -0.18524E-06 11934 0.127E-03 0.253E-03
RMM: 7 -0.820122001029E-02 -0.49851E-05 -0.36320E-07 11808 0.636E-04 0.104E-03
first order change of Fermi-energy -3.456585736993922E-003
force on displaced ion 121 direction 2 : -8.079 -8.174 -1.469
Born effective charge ion 121 direction 2 : -0.116 0.171 -0.018
Linear response progress:
Degree of freedom: 363/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108211505794E-01 -0.10821E-01 -0.47930E-03 13996 0.121E-01
RMM: 2 -0.107197670899E-01 0.10138E-03 -0.72255E-04 11460 0.264E-02 0.114E-01
RMM: 3 -0.982635702529E-02 0.89341E-03 -0.90686E-05 11508 0.906E-03 0.656E-02
RMM: 4 -0.823539424708E-02 0.15910E-02 -0.90201E-05 11400 0.852E-03 0.721E-03
RMM: 5 -0.817076029360E-02 0.64634E-04 -0.23870E-06 12140 0.167E-03 0.303E-03
RMM: 6 -0.816784050363E-02 0.29198E-05 -0.64449E-07 12178 0.842E-04 0.139E-03
first order change of Fermi-energy 9.450896480189819E-004
force on displaced ion 121 direction 3 : -1.558 -1.467 -3.169
Born effective charge ion 121 direction 3 : 0.023 -0.071 0.223
Linear response progress:
Degree of freedom: 364/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129553318088E-01 -0.12955E-01 -0.16357E-02 15206 0.125E-01
RMM: 2 -0.113517521440E-01 0.16036E-02 -0.88136E-04 11289 0.289E-02 0.118E-01
RMM: 3 -0.103550169742E-01 0.99674E-03 -0.14173E-04 11227 0.108E-02 0.685E-02
RMM: 4 -0.880021086199E-02 0.15548E-02 -0.93525E-05 11427 0.862E-03 0.108E-02
RMM: 5 -0.856304175857E-02 0.23717E-03 -0.28131E-06 11852 0.180E-03 0.318E-03
RMM: 6 -0.856838226794E-02 -0.53405E-05 -0.64431E-07 11969 0.823E-04 0.114E-03
first order change of Fermi-energy -1.002272290387962E-002
force on displaced ion 122 direction 1 : -5.806 -4.525 -0.616
Born effective charge ion 122 direction 1 : 0.109 -0.028 -0.056
Linear response progress:
Degree of freedom: 365/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.240500735204E-01 -0.24050E-01 -0.38562E-02 18901 0.178E-01
RMM: 2 -0.141611154752E-01 0.98890E-02 -0.27295E-03 11386 0.588E-02 0.220E-01
RMM: 3 -0.114342066995E-01 0.27269E-02 -0.20708E-03 11341 0.365E-02 0.110E-01
RMM: 4 -0.989050734215E-02 0.15437E-02 -0.18552E-04 11634 0.124E-02 0.477E-02
RMM: 5 -0.877239821122E-02 0.11181E-02 -0.37052E-05 11547 0.575E-03 0.640E-03
RMM: 6 -0.870194096194E-02 0.70457E-04 -0.13573E-06 12105 0.122E-03 0.243E-03
RMM: 7 -0.870723229922E-02 -0.52913E-05 -0.37869E-07 12102 0.633E-04 0.121E-03
first order change of Fermi-energy 7.630319921780870E-003
force on displaced ion 122 direction 2 : -4.524 -34.561 -6.629
Born effective charge ion 122 direction 2 : 0.031 -0.052 -0.042
Linear response progress:
Degree of freedom: 366/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122369890064E-01 -0.12237E-01 -0.44665E-03 14328 0.130E-01
RMM: 2 -0.116614833488E-01 0.57551E-03 -0.81210E-04 11380 0.283E-02 0.127E-01
RMM: 3 -0.105455480571E-01 0.11159E-02 -0.15311E-04 11318 0.114E-02 0.724E-02
RMM: 4 -0.882673523967E-02 0.17188E-02 -0.93142E-05 11403 0.885E-03 0.115E-02
RMM: 5 -0.858139764550E-02 0.24534E-03 -0.27384E-06 11980 0.176E-03 0.347E-03
RMM: 6 -0.857034444170E-02 0.11053E-04 -0.87371E-07 12187 0.910E-04 0.155E-03
RMM: 7 -0.857131150837E-02 -0.96707E-06 -0.15690E-07 12272 0.369E-04 0.689E-04
first order change of Fermi-energy -6.772226470541653E-003
force on displaced ion 122 direction 3 : -0.616 -6.626 -3.273
Born effective charge ion 122 direction 3 : -0.052 -0.053 0.208
Linear response progress:
Degree of freedom: 367/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.136885149575E-01 -0.13689E-01 -0.16358E-02 17337 0.128E-01
RMM: 2 -0.104717027352E-01 0.32168E-02 -0.11355E-03 11570 0.331E-02 0.135E-01
RMM: 3 -0.923245527524E-02 0.12392E-02 -0.61081E-04 11595 0.192E-02 0.701E-02
RMM: 4 -0.833171746995E-02 0.90074E-03 -0.64900E-05 11749 0.728E-03 0.288E-02
RMM: 5 -0.769942517756E-02 0.63229E-03 -0.14732E-05 11582 0.362E-03 0.451E-03
RMM: 6 -0.768372734622E-02 0.15698E-04 -0.95944E-07 12076 0.110E-03 0.237E-03
RMM: 7 -0.768646508053E-02 -0.27377E-05 -0.19486E-07 12029 0.532E-04 0.903E-04
first order change of Fermi-energy 2.167518633489074E-003
force on displaced ion 123 direction 1 : -11.131 6.896 -3.360
Born effective charge ion 123 direction 1 : 0.095 0.110 -0.079
Linear response progress:
Degree of freedom: 368/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138087412863E-01 -0.13809E-01 -0.14446E-02 17627 0.129E-01
RMM: 2 -0.106714776139E-01 0.31373E-02 -0.11751E-03 11651 0.348E-02 0.135E-01
RMM: 3 -0.940463498627E-02 0.12668E-02 -0.60220E-04 11540 0.191E-02 0.702E-02
RMM: 4 -0.846106041707E-02 0.94357E-03 -0.67087E-05 11675 0.732E-03 0.288E-02
RMM: 5 -0.779840985122E-02 0.66265E-03 -0.15522E-05 11575 0.360E-03 0.413E-03
RMM: 6 -0.777498084779E-02 0.23429E-04 -0.86264E-07 12076 0.100E-03 0.182E-03
RMM: 7 -0.777770184240E-02 -0.27210E-05 -0.24381E-07 12052 0.462E-04 0.926E-04
first order change of Fermi-energy 1.618782869460267E-002
force on displaced ion 123 direction 2 : 6.898 -13.247 1.979
Born effective charge ion 123 direction 2 : 0.063 0.096 -0.072
Linear response progress:
Degree of freedom: 369/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106807000678E-01 -0.10681E-01 -0.10841E-02 14670 0.112E-01
RMM: 2 -0.969549783362E-02 0.98520E-03 -0.72201E-04 11710 0.245E-02 0.987E-02
RMM: 3 -0.895329400855E-02 0.74220E-03 -0.14004E-04 11444 0.102E-02 0.559E-02
RMM: 4 -0.798417908766E-02 0.96911E-03 -0.46138E-05 11527 0.622E-03 0.144E-02
RMM: 5 -0.766402950077E-02 0.32015E-03 -0.36324E-06 11804 0.194E-03 0.314E-03
RMM: 6 -0.766589053217E-02 -0.18610E-05 -0.58378E-07 12169 0.805E-04 0.163E-03
first order change of Fermi-energy -3.214627231540312E-003
force on displaced ion 123 direction 3 : -3.357 1.977 -5.830
Born effective charge ion 123 direction 3 : -0.058 -0.033 0.132
Linear response progress:
Degree of freedom: 370/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.157687879067E-01 -0.15769E-01 -0.17292E-02 18023 0.139E-01
RMM: 2 -0.116705703013E-01 0.40982E-02 -0.16632E-03 11294 0.404E-02 0.159E-01
RMM: 3 -0.101377041181E-01 0.15329E-02 -0.84878E-04 11299 0.225E-02 0.830E-02
RMM: 4 -0.899301318726E-02 0.11447E-02 -0.98458E-05 11461 0.862E-03 0.332E-02
RMM: 5 -0.823327779884E-02 0.75974E-03 -0.17947E-05 11546 0.380E-03 0.480E-03
RMM: 6 -0.820760102224E-02 0.25677E-04 -0.97536E-07 12027 0.107E-03 0.217E-03
RMM: 7 -0.821123098988E-02 -0.36300E-05 -0.21232E-07 11959 0.523E-04 0.104E-03
first order change of Fermi-energy 1.433172915872305E-002
force on displaced ion 124 direction 1 : -15.687 -0.097 -13.344
Born effective charge ion 124 direction 1 : 0.121 0.054 -0.117
Linear response progress:
Degree of freedom: 371/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115002211184E-01 -0.11500E-01 -0.14202E-02 14528 0.113E-01
RMM: 2 -0.104102132024E-01 0.10900E-02 -0.79122E-04 11348 0.244E-02 0.106E-01
RMM: 3 -0.964392059666E-02 0.76629E-03 -0.84265E-05 11063 0.826E-03 0.619E-02
RMM: 4 -0.824062225399E-02 0.14033E-02 -0.83953E-05 11373 0.784E-03 0.691E-03
RMM: 5 -0.815713794997E-02 0.83484E-04 -0.19616E-06 11853 0.152E-03 0.316E-03
RMM: 6 -0.816479609803E-02 -0.76581E-05 -0.50452E-07 11799 0.700E-04 0.173E-03
first order change of Fermi-energy 9.679775657467360E-003
force on displaced ion 124 direction 2 : -0.101 -5.191 -1.897
Born effective charge ion 124 direction 2 : 0.031 0.146 0.001
Linear response progress:
Degree of freedom: 372/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.167180593455E-01 -0.16718E-01 -0.20645E-02 18002 0.140E-01
RMM: 2 -0.119237339473E-01 0.47943E-02 -0.17256E-03 11328 0.405E-02 0.169E-01
RMM: 3 -0.101851327796E-01 0.17386E-02 -0.10366E-03 11391 0.245E-02 0.871E-02
RMM: 4 -0.897883131730E-02 0.12063E-02 -0.10696E-04 11529 0.901E-03 0.356E-02
RMM: 5 -0.816003977338E-02 0.81879E-03 -0.20493E-05 11572 0.410E-03 0.515E-03
RMM: 6 -0.813198699155E-02 0.28053E-04 -0.81551E-07 12060 0.113E-03 0.255E-03
RMM: 7 -0.813569034445E-02 -0.37034E-05 0.36384E-08 11998 0.560E-04 0.108E-03
first order change of Fermi-energy -4.781919192564654E-003
force on displaced ion 124 direction 3 : -13.343 -1.896 -17.565
Born effective charge ion 124 direction 3 : -0.135 -0.069 0.095
Linear response progress:
Degree of freedom: 373/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142486991924E-01 -0.14249E-01 -0.13786E-02 16498 0.134E-01
RMM: 2 -0.116152224838E-01 0.26335E-02 -0.11861E-03 11339 0.353E-02 0.143E-01
RMM: 3 -0.102173127684E-01 0.13979E-02 -0.55088E-04 11445 0.187E-02 0.759E-02
RMM: 4 -0.901051080887E-02 0.12068E-02 -0.74925E-05 11567 0.791E-03 0.281E-02
RMM: 5 -0.829896484058E-02 0.71155E-03 -0.11814E-05 11734 0.330E-03 0.424E-03
RMM: 6 -0.827230919495E-02 0.26656E-04 -0.82478E-07 12048 0.949E-04 0.169E-03
RMM: 7 -0.827228342220E-02 0.25773E-07 -0.18881E-07 12061 0.461E-04 0.907E-04
first order change of Fermi-energy 3.278668560313669E-004
force on displaced ion 125 direction 1 : -10.702 10.524 -4.623
Born effective charge ion 125 direction 1 : 0.128 0.102 -0.067
Linear response progress:
Degree of freedom: 374/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.182941567289E-01 -0.18294E-01 -0.22563E-02 17962 0.150E-01
RMM: 2 -0.127605930289E-01 0.55336E-02 -0.17424E-03 11278 0.443E-02 0.177E-01
RMM: 3 -0.107558796542E-01 0.20047E-02 -0.11854E-03 11419 0.265E-02 0.895E-02
RMM: 4 -0.944832058315E-02 0.13076E-02 -0.10525E-04 11618 0.924E-03 0.381E-02
RMM: 5 -0.848571018585E-02 0.96261E-03 -0.24371E-05 11675 0.451E-03 0.503E-03
RMM: 6 -0.844057854566E-02 0.45132E-04 -0.85576E-07 12087 0.104E-03 0.208E-03
RMM: 7 -0.844030558175E-02 0.27296E-06 -0.19078E-07 12021 0.549E-04 0.106E-03
first order change of Fermi-energy 5.916774278391657E-003
force on displaced ion 125 direction 2 : 10.525 -20.191 4.884
Born effective charge ion 125 direction 2 : 0.047 -0.058 0.023
Linear response progress:
Degree of freedom: 375/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124844211551E-01 -0.12484E-01 -0.10701E-02 15435 0.124E-01
RMM: 2 -0.112085525203E-01 0.12759E-02 -0.82376E-04 11138 0.287E-02 0.120E-01
RMM: 3 -0.100952748068E-01 0.11133E-02 -0.23196E-04 11596 0.128E-02 0.666E-02
RMM: 4 -0.879038814303E-02 0.13049E-02 -0.66088E-05 11583 0.731E-03 0.184E-02
RMM: 5 -0.830579281790E-02 0.48460E-03 -0.56878E-06 11895 0.232E-03 0.337E-03
RMM: 6 -0.829563067127E-02 0.10162E-04 -0.71356E-07 12112 0.814E-04 0.124E-03
RMM: 7 -0.829628079209E-02 -0.65012E-06 -0.16409E-07 12082 0.356E-04 0.684E-04
first order change of Fermi-energy 8.328240680866017E-003
force on displaced ion 125 direction 3 : -4.623 4.884 -6.771
Born effective charge ion 125 direction 3 : -0.157 0.076 0.173
Linear response progress:
Degree of freedom: 376/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.189524401296E-01 -0.18952E-01 -0.18931E-02 17687 0.145E-01
RMM: 2 -0.133108698722E-01 0.56416E-02 -0.19004E-03 11050 0.415E-02 0.195E-01
RMM: 3 -0.112974554444E-01 0.20134E-02 -0.12707E-03 11178 0.268E-02 0.102E-01
RMM: 4 -0.983579429837E-02 0.14617E-02 -0.14088E-04 11452 0.101E-02 0.405E-02
RMM: 5 -0.886952396422E-02 0.96627E-03 -0.25196E-05 11617 0.442E-03 0.575E-03
RMM: 6 -0.883818126608E-02 0.31343E-04 -0.14693E-06 12081 0.131E-03 0.282E-03
RMM: 7 -0.883978816046E-02 -0.16069E-05 -0.37793E-07 11940 0.649E-04 0.116E-03
first order change of Fermi-energy 2.179088009335306E-003
force on displaced ion 126 direction 1 : -22.868 -0.795 -22.298
Born effective charge ion 126 direction 1 : 0.106 0.031 -0.084
Linear response progress:
Degree of freedom: 377/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130566182223E-01 -0.13057E-01 -0.13277E-02 15227 0.115E-01
RMM: 2 -0.117297136478E-01 0.13269E-02 -0.86962E-04 11203 0.265E-02 0.130E-01
RMM: 3 -0.107223568242E-01 0.10074E-02 -0.12890E-04 11158 0.982E-03 0.753E-02
RMM: 4 -0.891834069469E-02 0.18040E-02 -0.12841E-04 11346 0.924E-03 0.819E-03
RMM: 5 -0.880469316962E-02 0.11365E-03 -0.19530E-06 11896 0.155E-03 0.344E-03
RMM: 6 -0.881086575037E-02 -0.61726E-05 -0.85806E-07 11713 0.919E-04 0.136E-03
first order change of Fermi-energy 2.178657706175535E-003
force on displaced ion 126 direction 2 : -0.797 -3.748 -2.154
Born effective charge ion 126 direction 2 : 0.057 0.108 -0.046
Linear response progress:
Degree of freedom: 378/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.187094026534E-01 -0.18709E-01 -0.17677E-02 17826 0.145E-01
RMM: 2 -0.135335776072E-01 0.51758E-02 -0.17633E-03 10992 0.410E-02 0.199E-01
RMM: 3 -0.113863431164E-01 0.21472E-02 -0.13629E-03 11151 0.278E-02 0.102E-01
RMM: 4 -0.988710076786E-02 0.14992E-02 -0.14674E-04 11348 0.103E-02 0.410E-02
RMM: 5 -0.890226417701E-02 0.98484E-03 -0.25315E-05 11521 0.444E-03 0.598E-03
RMM: 6 -0.886436559822E-02 0.37899E-04 -0.14762E-06 11980 0.128E-03 0.254E-03
RMM: 7 -0.886512241468E-02 -0.75682E-06 -0.36701E-07 12013 0.612E-04 0.110E-03
first order change of Fermi-energy 5.214233015360392E-005
force on displaced ion 126 direction 3 : -22.297 -2.156 -23.407
Born effective charge ion 126 direction 3 : -0.053 -0.044 0.075
Linear response progress:
Degree of freedom: 379/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116748403002E-01 -0.11675E-01 -0.10937E-02 15535 0.118E-01
RMM: 2 -0.105684339206E-01 0.11064E-02 -0.84352E-04 11598 0.272E-02 0.109E-01
RMM: 3 -0.972798644128E-02 0.84045E-03 -0.13107E-04 11528 0.103E-02 0.627E-02
RMM: 4 -0.849795651748E-02 0.12300E-02 -0.65206E-05 11460 0.734E-03 0.137E-02
RMM: 5 -0.822085390375E-02 0.27710E-03 -0.57247E-06 11901 0.233E-03 0.550E-03
RMM: 6 -0.820420136833E-02 0.16653E-04 -0.10805E-06 11835 0.993E-04 0.219E-03
RMM: 7 -0.821344476101E-02 -0.92434E-05 -0.39393E-07 11753 0.643E-04 0.601E-04
first order change of Fermi-energy 8.399544716897189E-003
force on displaced ion 127 direction 1 : -5.005 -2.493 1.762
Born effective charge ion 127 direction 1 : 0.212 -0.023 0.086
Linear response progress:
Degree of freedom: 380/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.139624336844E-01 -0.13962E-01 -0.13908E-02 16747 0.128E-01
RMM: 2 -0.113648662681E-01 0.25976E-02 -0.11870E-03 11650 0.336E-02 0.143E-01
RMM: 3 -0.100496551174E-01 0.13152E-02 -0.51355E-04 11383 0.185E-02 0.762E-02
RMM: 4 -0.888659447457E-02 0.11631E-02 -0.76392E-05 11512 0.807E-03 0.279E-02
RMM: 5 -0.822826160046E-02 0.65833E-03 -0.14596E-05 11642 0.369E-03 0.643E-03
RMM: 6 -0.819799937419E-02 0.30262E-04 -0.16065E-06 12025 0.124E-03 0.293E-03
RMM: 7 -0.819494265442E-02 0.30567E-05 -0.41792E-07 11772 0.704E-04 0.914E-04
first order change of Fermi-energy -2.098688666818394E-003
force on displaced ion 127 direction 2 : -2.494 -10.225 11.752
Born effective charge ion 127 direction 2 : 0.015 0.116 0.030
Linear response progress:
Degree of freedom: 381/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.187657749467E-01 -0.18766E-01 -0.24221E-02 18646 0.149E-01
RMM: 2 -0.125018764979E-01 0.62639E-02 -0.20020E-03 11531 0.468E-02 0.180E-01
RMM: 3 -0.105376756554E-01 0.19642E-02 -0.11817E-03 11530 0.272E-02 0.913E-02
RMM: 4 -0.930952346859E-02 0.12282E-02 -0.10947E-04 11686 0.984E-03 0.399E-02
RMM: 5 -0.840021664971E-02 0.90931E-03 -0.32947E-05 11678 0.538E-03 0.965E-03
RMM: 6 -0.832986642742E-02 0.70350E-04 -0.37557E-06 12017 0.181E-03 0.340E-03
RMM: 7 -0.832295961173E-02 0.69068E-05 -0.55165E-07 11788 0.801E-04 0.137E-03
first order change of Fermi-energy 1.151986445355746E-002
force on displaced ion 127 direction 3 : 1.760 11.750 -22.868
Born effective charge ion 127 direction 3 : -0.025 0.043 0.045
Linear response progress:
Degree of freedom: 382/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116898852786E-01 -0.11690E-01 -0.11574E-02 15278 0.113E-01
RMM: 2 -0.105906385349E-01 0.10992E-02 -0.86607E-04 11478 0.266E-02 0.114E-01
RMM: 3 -0.975513266977E-02 0.83551E-03 -0.13526E-04 11472 0.102E-02 0.655E-02
RMM: 4 -0.844133728208E-02 0.13138E-02 -0.81386E-05 11458 0.789E-03 0.122E-02
RMM: 5 -0.821981684346E-02 0.22152E-03 -0.46277E-06 11993 0.217E-03 0.503E-03
RMM: 6 -0.820921039421E-02 0.10606E-04 -0.92171E-07 11875 0.940E-04 0.214E-03
RMM: 7 -0.821954182663E-02 -0.10331E-04 -0.36435E-07 11736 0.633E-04 0.654E-04
RMM: 8 -0.822449491813E-02 -0.49531E-05 -0.43622E-08 12163 0.190E-04 0.382E-04
first order change of Fermi-energy -6.184543914256047E-003
force on displaced ion 128 direction 1 : -5.425 2.155 -4.329
Born effective charge ion 128 direction 1 : 0.160 0.008 -0.043
Linear response progress:
Degree of freedom: 383/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151758873578E-01 -0.15176E-01 -0.16485E-02 17420 0.129E-01
RMM: 2 -0.115151162228E-01 0.36608E-02 -0.13781E-03 11426 0.361E-02 0.155E-01
RMM: 3 -0.101051364588E-01 0.14100E-02 -0.68013E-04 11492 0.205E-02 0.820E-02
RMM: 4 -0.894567674061E-02 0.11595E-02 -0.91247E-05 11647 0.859E-03 0.309E-02
RMM: 5 -0.825712644793E-02 0.68855E-03 -0.16045E-05 11747 0.379E-03 0.604E-03
RMM: 6 -0.823276616074E-02 0.24360E-04 -0.14976E-06 12043 0.126E-03 0.285E-03
RMM: 7 -0.823412424111E-02 -0.13581E-05 -0.33382E-07 11767 0.681E-04 0.973E-04
first order change of Fermi-energy 4.495132385740064E-003
force on displaced ion 128 direction 2 : 2.155 -15.362 13.757
Born effective charge ion 128 direction 2 : -0.051 0.076 0.047
Linear response progress:
Degree of freedom: 384/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.169676961318E-01 -0.16968E-01 -0.18936E-02 18292 0.139E-01
RMM: 2 -0.120038343498E-01 0.49639E-02 -0.17492E-03 11537 0.411E-02 0.173E-01
RMM: 3 -0.102752036482E-01 0.17286E-02 -0.10099E-03 11447 0.247E-02 0.889E-02
RMM: 4 -0.905388828038E-02 0.12213E-02 -0.11553E-04 11752 0.952E-03 0.357E-02
RMM: 5 -0.827466216929E-02 0.77923E-03 -0.23537E-05 11700 0.446E-03 0.699E-03
RMM: 6 -0.824060622760E-02 0.34056E-04 -0.20586E-06 12072 0.141E-03 0.318E-03
RMM: 7 -0.824102812085E-02 -0.42189E-06 -0.44260E-07 11788 0.720E-04 0.111E-03
first order change of Fermi-energy -8.462830613953365E-004
force on displaced ion 128 direction 3 : -4.327 13.757 -19.067
Born effective charge ion 128 direction 3 : -0.001 0.024 0.134
Linear response progress:
Degree of freedom: 385/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162957371340E-01 -0.16296E-01 -0.14415E-02 18005 0.148E-01
RMM: 2 -0.121648719216E-01 0.41309E-02 -0.16056E-03 11500 0.415E-02 0.159E-01
RMM: 3 -0.105615384720E-01 0.16033E-02 -0.84461E-04 11374 0.233E-02 0.835E-02
RMM: 4 -0.941357262886E-02 0.11480E-02 -0.85600E-05 11569 0.894E-03 0.361E-02
RMM: 5 -0.858024391220E-02 0.83333E-03 -0.29496E-05 11432 0.530E-03 0.105E-02
RMM: 6 -0.849727680543E-02 0.82967E-04 -0.40876E-06 11809 0.191E-03 0.325E-03
RMM: 7 -0.848934720843E-02 0.79296E-05 -0.46565E-07 11702 0.742E-04 0.113E-03
first order change of Fermi-energy 1.079534559111917E-002
force on displaced ion 129 direction 1 : -16.974 -12.869 0.862
Born effective charge ion 129 direction 1 : 0.046 -0.029 -0.007
Linear response progress:
Degree of freedom: 386/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162900513620E-01 -0.16290E-01 -0.11123E-02 17875 0.150E-01
RMM: 2 -0.122910127846E-01 0.39990E-02 -0.15676E-03 11418 0.411E-02 0.162E-01
RMM: 3 -0.106271531410E-01 0.16639E-02 -0.89064E-04 11444 0.241E-02 0.843E-02
RMM: 4 -0.947521317841E-02 0.11519E-02 -0.87886E-05 11563 0.911E-03 0.368E-02
RMM: 5 -0.863884242396E-02 0.83637E-03 -0.31913E-05 11564 0.549E-03 0.114E-02
RMM: 6 -0.854371133248E-02 0.95131E-04 -0.48091E-06 11782 0.202E-03 0.339E-03
RMM: 7 -0.853157944756E-02 0.12132E-04 -0.61284E-07 11787 0.802E-04 0.112E-03
RMM: 8 -0.853170167064E-02 -0.12222E-06 -0.15763E-07 12261 0.343E-04 0.535E-04
first order change of Fermi-energy -3.467458434940340E-002
force on displaced ion 129 direction 2 : -12.871 -17.194 3.094
Born effective charge ion 129 direction 2 : -0.111 0.167 -0.028
Linear response progress:
Degree of freedom: 387/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118975083571E-01 -0.11898E-01 -0.13341E-02 14575 0.120E-01
RMM: 2 -0.109241400680E-01 0.97337E-03 -0.73083E-04 11493 0.255E-02 0.112E-01
RMM: 3 -0.996534053147E-02 0.95880E-03 -0.11325E-04 11365 0.984E-03 0.644E-02
RMM: 4 -0.845808154984E-02 0.15073E-02 -0.85610E-05 11247 0.844E-03 0.953E-03
RMM: 5 -0.827410592000E-02 0.18398E-03 -0.27032E-06 11957 0.185E-03 0.354E-03
RMM: 6 -0.827028028925E-02 0.38256E-05 -0.47268E-07 12120 0.786E-04 0.192E-03
first order change of Fermi-energy -2.996789731923855E-004
force on displaced ion 129 direction 3 : 0.864 3.092 -5.073
Born effective charge ion 129 direction 3 : 0.006 0.074 0.145
Linear response progress:
Degree of freedom: 388/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122883597296E-01 -0.12288E-01 -0.10111E-02 14895 0.121E-01
RMM: 2 -0.113855237138E-01 0.90284E-03 -0.85744E-04 11436 0.277E-02 0.122E-01
RMM: 3 -0.104022131805E-01 0.98331E-03 -0.12043E-04 11195 0.103E-02 0.705E-02
RMM: 4 -0.873274341384E-02 0.16695E-02 -0.11295E-04 11315 0.942E-03 0.900E-03
RMM: 5 -0.859661056919E-02 0.13613E-03 -0.30392E-06 11924 0.197E-03 0.424E-03
RMM: 6 -0.859377734012E-02 0.28332E-05 -0.73426E-07 11978 0.879E-04 0.224E-03
first order change of Fermi-energy 7.161504944741548E-003
force on displaced ion 130 direction 1 : -4.194 -1.312 1.418
Born effective charge ion 130 direction 1 : 0.167 -0.009 0.004
Linear response progress:
Degree of freedom: 389/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121096338338E-01 -0.12110E-01 -0.63814E-03 14576 0.125E-01
RMM: 2 -0.115929576492E-01 0.51668E-03 -0.75229E-04 11267 0.274E-02 0.132E-01
RMM: 3 -0.104707600079E-01 0.11222E-02 -0.15438E-04 11186 0.114E-02 0.748E-02
RMM: 4 -0.880599501296E-02 0.16648E-02 -0.94762E-05 11283 0.907E-03 0.130E-02
RMM: 5 -0.853146922742E-02 0.27453E-03 -0.42423E-06 11934 0.216E-03 0.489E-03
RMM: 6 -0.851853426099E-02 0.12935E-04 -0.96595E-07 12178 0.990E-04 0.255E-03
RMM: 7 -0.851720549785E-02 0.13288E-05 -0.48820E-07 11783 0.722E-04 0.674E-04
first order change of Fermi-energy -9.554138892231556E-003
force on displaced ion 130 direction 2 : -1.314 -2.789 5.637
Born effective charge ion 130 direction 2 : -0.105 0.122 0.034
Linear response progress:
Degree of freedom: 390/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.248694890379E-01 -0.24869E-01 -0.40988E-02 18539 0.172E-01
RMM: 2 -0.140857241838E-01 0.10784E-01 -0.27697E-03 11388 0.560E-02 0.224E-01
RMM: 3 -0.113735727528E-01 0.27122E-02 -0.24763E-03 11375 0.380E-02 0.113E-01
RMM: 4 -0.101730113130E-01 0.12006E-02 -0.12907E-04 11525 0.116E-02 0.558E-02
RMM: 5 -0.887314221308E-02 0.12999E-02 -0.70780E-05 11409 0.804E-03 0.996E-03
RMM: 6 -0.879827956622E-02 0.74863E-04 -0.43671E-06 12029 0.216E-03 0.438E-03
RMM: 7 -0.880057598237E-02 -0.22964E-05 -0.12030E-06 11826 0.117E-03 0.173E-03
first order change of Fermi-energy -2.447701838081962E-003
force on displaced ion 130 direction 3 : 1.415 5.638 -37.988
Born effective charge ion 130 direction 3 : -0.050 0.011 0.069
Linear response progress:
Degree of freedom: 391/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.190195819335E-01 -0.19020E-01 -0.26360E-02 18589 0.160E-01
RMM: 2 -0.125046402974E-01 0.65149E-02 -0.17664E-03 11512 0.479E-02 0.178E-01
RMM: 3 -0.104647821684E-01 0.20399E-02 -0.12627E-03 11539 0.294E-02 0.895E-02
RMM: 4 -0.929558519646E-02 0.11692E-02 -0.92696E-05 11791 0.979E-03 0.411E-02
RMM: 5 -0.829497441601E-02 0.10006E-02 -0.36969E-05 11689 0.599E-03 0.812E-03
RMM: 6 -0.824092361150E-02 0.54051E-04 -0.74896E-06 12103 0.184E-03 0.346E-03
RMM: 7 -0.823624097935E-02 0.46826E-05 -0.92148E-07 11920 0.793E-04 0.134E-03
first order change of Fermi-energy 3.185972693919847E-003
force on displaced ion 131 direction 1 : -21.334 -3.932 7.034
Born effective charge ion 131 direction 1 : -0.049 -0.097 0.065
Linear response progress:
Degree of freedom: 392/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110260457269E-01 -0.11026E-01 -0.73738E-03 14406 0.126E-01
RMM: 2 -0.107144893612E-01 0.31156E-03 -0.56436E-04 11431 0.259E-02 0.109E-01
RMM: 3 -0.974054065763E-02 0.97395E-03 -0.11523E-04 11637 0.101E-02 0.619E-02
RMM: 4 -0.830789356537E-02 0.14326E-02 -0.69007E-05 11590 0.791E-03 0.107E-02
RMM: 5 -0.808119906465E-02 0.22669E-03 -0.26296E-06 12062 0.179E-03 0.379E-03
RMM: 6 -0.806668492779E-02 0.14514E-04 -0.71437E-07 12163 0.883E-04 0.190E-03
RMM: 7 -0.806453316584E-02 0.21518E-05 -0.24628E-07 11958 0.529E-04 0.589E-04
first order change of Fermi-energy -4.110669887202878E-003
force on displaced ion 131 direction 2 : -3.933 -4.145 1.380
Born effective charge ion 131 direction 2 : -0.093 0.171 -0.070
Linear response progress:
Degree of freedom: 393/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126171690683E-01 -0.12617E-01 -0.12220E-02 16222 0.128E-01
RMM: 2 -0.108485807622E-01 0.17686E-02 -0.94888E-04 11454 0.313E-02 0.119E-01
RMM: 3 -0.978201788068E-02 0.10666E-02 -0.31543E-04 11532 0.156E-02 0.652E-02
RMM: 4 -0.875080829897E-02 0.10312E-02 -0.52710E-05 11618 0.711E-03 0.235E-02
RMM: 5 -0.815889512006E-02 0.59191E-03 -0.10822E-05 11720 0.343E-03 0.472E-03
RMM: 6 -0.814225845321E-02 0.16637E-04 -0.10403E-06 12076 0.110E-03 0.241E-03
RMM: 7 -0.814159917155E-02 0.65928E-06 -0.28982E-07 11748 0.609E-04 0.753E-04
first order change of Fermi-energy 1.841445316319579E-003
force on displaced ion 131 direction 3 : 7.037 1.380 -9.361
Born effective charge ion 131 direction 3 : 0.042 -0.022 0.135
Linear response progress:
Degree of freedom: 394/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113117988610E-01 -0.11312E-01 -0.14805E-02 14799 0.116E-01
RMM: 2 -0.102392851673E-01 0.10725E-02 -0.71623E-04 11625 0.254E-02 0.103E-01
RMM: 3 -0.949185870274E-02 0.74743E-03 -0.87482E-05 11422 0.897E-03 0.604E-02
RMM: 4 -0.818516138772E-02 0.13067E-02 -0.80515E-05 11395 0.827E-03 0.898E-03
RMM: 5 -0.807377751805E-02 0.11138E-03 -0.35689E-06 11981 0.203E-03 0.458E-03
RMM: 6 -0.806872199317E-02 0.50555E-05 -0.78500E-07 11819 0.880E-04 0.198E-03
first order change of Fermi-energy -2.187011913357129E-003
force on displaced ion 132 direction 1 : -5.381 -1.020 1.630
Born effective charge ion 132 direction 1 : 0.201 0.013 -0.066
Linear response progress:
Degree of freedom: 395/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106739188624E-01 -0.10674E-01 -0.79886E-03 14192 0.117E-01
RMM: 2 -0.104233903828E-01 0.25053E-03 -0.58889E-04 11493 0.244E-02 0.111E-01
RMM: 3 -0.956777921062E-02 0.85561E-03 -0.80974E-05 11573 0.868E-03 0.636E-02
RMM: 4 -0.807529130708E-02 0.14925E-02 -0.87092E-05 11503 0.863E-03 0.907E-03
RMM: 5 -0.801852750521E-02 0.56764E-04 -0.30683E-06 12132 0.198E-03 0.491E-03
RMM: 6 -0.800435555376E-02 0.14172E-04 -0.10203E-06 11985 0.108E-03 0.143E-03
RMM: 7 -0.801001730670E-02 -0.56618E-05 -0.17626E-07 12120 0.435E-04 0.593E-04
first order change of Fermi-energy -8.086142556151810E-003
force on displaced ion 132 direction 2 : -1.023 -3.451 0.876
Born effective charge ion 132 direction 2 : -0.017 0.143 -0.005
Linear response progress:
Degree of freedom: 396/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.220709375989E-01 -0.22071E-01 -0.37041E-02 18937 0.163E-01
RMM: 2 -0.125936733340E-01 0.94773E-02 -0.25688E-03 11485 0.531E-02 0.194E-01
RMM: 3 -0.104347547137E-01 0.21589E-02 -0.15352E-03 11493 0.321E-02 0.977E-02
RMM: 4 -0.924196553499E-02 0.11928E-02 -0.12241E-04 11681 0.108E-02 0.442E-02
RMM: 5 -0.829210732820E-02 0.94986E-03 -0.39473E-05 11569 0.621E-03 0.972E-03
RMM: 6 -0.823781133162E-02 0.54296E-04 -0.27103E-06 12029 0.194E-03 0.380E-03
RMM: 7 -0.823921459262E-02 -0.14033E-05 -0.61386E-07 11825 0.853E-04 0.125E-03
first order change of Fermi-energy -6.277488014960753E-005
force on displaced ion 132 direction 3 : 1.626 0.876 -28.528
Born effective charge ion 132 direction 3 : -0.036 -0.002 0.054
Linear response progress:
Degree of freedom: 397/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146892940026E-01 -0.14689E-01 -0.98389E-03 16892 0.148E-01
RMM: 2 -0.120023711360E-01 0.26869E-02 -0.13463E-03 11395 0.394E-02 0.152E-01
RMM: 3 -0.105504100765E-01 0.14520E-02 -0.66959E-04 11464 0.220E-02 0.806E-02
RMM: 4 -0.932358474466E-02 0.12268E-02 -0.94686E-05 11645 0.924E-03 0.305E-02
RMM: 5 -0.858273776752E-02 0.74085E-03 -0.14913E-05 11644 0.389E-03 0.487E-03
RMM: 6 -0.854740703119E-02 0.35331E-04 -0.11324E-06 12077 0.119E-03 0.252E-03
RMM: 7 -0.854462684946E-02 0.27802E-05 -0.29487E-07 11970 0.576E-04 0.111E-03
first order change of Fermi-energy 4.432047200686462E-003
force on displaced ion 133 direction 1 : -13.557 1.218 -14.336
Born effective charge ion 133 direction 1 : 0.073 -0.049 -0.089
Linear response progress:
Degree of freedom: 398/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120997279069E-01 -0.12100E-01 -0.85914E-03 14550 0.133E-01
RMM: 2 -0.112219709426E-01 0.87776E-03 -0.79461E-04 11403 0.290E-02 0.117E-01
RMM: 3 -0.102311364679E-01 0.99083E-03 -0.12653E-04 11341 0.109E-02 0.675E-02
RMM: 4 -0.867803482634E-02 0.15531E-02 -0.85088E-05 11407 0.893E-03 0.108E-02
RMM: 5 -0.845856267884E-02 0.21947E-03 -0.30975E-06 11971 0.198E-03 0.407E-03
RMM: 6 -0.845135757080E-02 0.72051E-05 -0.65920E-07 12156 0.873E-04 0.216E-03
first order change of Fermi-energy -1.891229781748605E-002
force on displaced ion 133 direction 2 : 1.220 -4.063 4.435
Born effective charge ion 133 direction 2 : 0.070 0.163 0.009
Linear response progress:
Degree of freedom: 399/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.198657106825E-01 -0.19866E-01 -0.25767E-02 18537 0.169E-01
RMM: 2 -0.131595375844E-01 0.67062E-02 -0.21553E-03 11429 0.524E-02 0.190E-01
RMM: 3 -0.110065336994E-01 0.21530E-02 -0.14260E-03 11513 0.312E-02 0.963E-02
RMM: 4 -0.966020957457E-02 0.13463E-02 -0.13585E-04 11750 0.110E-02 0.415E-02
RMM: 5 -0.866810876828E-02 0.99210E-03 -0.28772E-05 11682 0.525E-03 0.588E-03
RMM: 6 -0.860537432777E-02 0.62734E-04 -0.11777E-06 12102 0.127E-03 0.252E-03
RMM: 7 -0.860507789665E-02 0.29643E-06 -0.34746E-07 11992 0.643E-04 0.137E-03
first order change of Fermi-energy -3.293890662448007E-003
force on displaced ion 133 direction 3 : -14.334 4.434 -24.207
Born effective charge ion 133 direction 3 : -0.138 0.020 0.083
Linear response progress:
Degree of freedom: 400/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116898283992E-01 -0.11690E-01 -0.11353E-02 14701 0.130E-01
RMM: 2 -0.105940038392E-01 0.10958E-02 -0.85796E-04 11438 0.289E-02 0.107E-01
RMM: 3 -0.974949921913E-02 0.84450E-03 -0.12970E-04 11291 0.109E-02 0.620E-02
RMM: 4 -0.848295745678E-02 0.12665E-02 -0.78141E-05 11358 0.868E-03 0.131E-02
RMM: 5 -0.825657397224E-02 0.22638E-03 -0.68860E-06 11932 0.263E-03 0.606E-03
RMM: 6 -0.822796969843E-02 0.28604E-04 -0.14658E-06 11858 0.117E-03 0.215E-03
RMM: 7 -0.823169546756E-02 -0.37258E-05 -0.42396E-07 11966 0.661E-04 0.727E-04
first order change of Fermi-energy 2.381915611970875E-003
force on displaced ion 134 direction 1 : -5.576 -3.928 2.041
Born effective charge ion 134 direction 1 : 0.244 0.039 0.092
Linear response progress:
Degree of freedom: 401/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.162303495837E-01 -0.16230E-01 -0.17403E-02 17792 0.156E-01
RMM: 2 -0.117561301337E-01 0.44742E-02 -0.16472E-03 11526 0.437E-02 0.158E-01
RMM: 3 -0.102275426054E-01 0.15286E-02 -0.85018E-04 11416 0.247E-02 0.824E-02
RMM: 4 -0.907583450680E-02 0.11517E-02 -0.99051E-05 11608 0.953E-03 0.331E-02
RMM: 5 -0.830675164114E-02 0.76908E-03 -0.18174E-05 11586 0.440E-03 0.534E-03
RMM: 6 -0.828101390851E-02 0.25738E-04 -0.10537E-06 12087 0.134E-03 0.300E-03
RMM: 7 -0.827717567212E-02 0.38382E-05 0.41270E-07 11899 0.687E-04 0.970E-04
first order change of Fermi-energy -9.177913641034152E-003
force on displaced ion 134 direction 2 : -3.928 -16.361 11.998
Born effective charge ion 134 direction 2 : 0.004 0.099 0.065
Linear response progress:
Degree of freedom: 402/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154920683921E-01 -0.15492E-01 -0.14194E-02 17862 0.155E-01
RMM: 2 -0.115332972067E-01 0.39588E-02 -0.16492E-03 11409 0.441E-02 0.151E-01
RMM: 3 -0.101293419444E-01 0.14040E-02 -0.74328E-04 11423 0.235E-02 0.793E-02
RMM: 4 -0.904393975543E-02 0.10854E-02 -0.94484E-05 11663 0.947E-03 0.318E-02
RMM: 5 -0.834364881111E-02 0.70029E-03 -0.19781E-05 11657 0.454E-03 0.759E-03
RMM: 6 -0.830537087597E-02 0.38278E-04 -0.23291E-06 11978 0.157E-03 0.310E-03
RMM: 7 -0.829899526749E-02 0.63756E-05 -0.34026E-07 11872 0.735E-04 0.105E-03
first order change of Fermi-energy 1.962410254621183E-002
force on displaced ion 134 direction 3 : 2.039 11.997 -15.957
Born effective charge ion 134 direction 3 : 0.025 0.061 0.225
Linear response progress:
Degree of freedom: 403/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142559888989E-01 -0.14256E-01 -0.11200E-02 17306 0.142E-01
RMM: 2 -0.113619644621E-01 0.28940E-02 -0.13126E-03 11345 0.386E-02 0.150E-01
RMM: 3 -0.997308754568E-02 0.13889E-02 -0.73276E-04 11349 0.226E-02 0.787E-02
RMM: 4 -0.895541980694E-02 0.10177E-02 -0.76082E-05 11517 0.827E-03 0.326E-02
RMM: 5 -0.819921652742E-02 0.75620E-03 -0.19169E-05 11615 0.416E-03 0.466E-03
RMM: 6 -0.818265518805E-02 0.16561E-04 -0.11307E-06 12085 0.117E-03 0.239E-03
RMM: 7 -0.818522426307E-02 -0.25691E-05 -0.29479E-07 11956 0.564E-04 0.101E-03
first order change of Fermi-energy 9.096126658336701E-004
force on displaced ion 135 direction 1 : -14.252 3.447 -11.959
Born effective charge ion 135 direction 1 : 0.082 0.024 -0.042
Linear response progress:
Degree of freedom: 404/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121597932627E-01 -0.12160E-01 -0.12674E-02 14994 0.125E-01
RMM: 2 -0.108305327032E-01 0.13293E-02 -0.89245E-04 11495 0.293E-02 0.122E-01
RMM: 3 -0.979442159723E-02 0.10361E-02 -0.27676E-04 11547 0.146E-02 0.675E-02
RMM: 4 -0.866954239301E-02 0.11249E-02 -0.62856E-05 11511 0.741E-03 0.211E-02
RMM: 5 -0.815260702165E-02 0.51694E-03 -0.77109E-06 11808 0.271E-03 0.398E-03
RMM: 6 -0.814670252211E-02 0.59045E-05 -0.88349E-07 12032 0.101E-03 0.175E-03
first order change of Fermi-energy -1.256533967809448E-002
force on displaced ion 135 direction 2 : 3.445 -6.443 6.066
Born effective charge ion 135 direction 2 : 0.088 0.208 0.042
Linear response progress:
Degree of freedom: 405/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.165379707659E-01 -0.16538E-01 -0.18762E-02 18081 0.149E-01
RMM: 2 -0.116861167154E-01 0.48519E-02 -0.16634E-03 11419 0.420E-02 0.165E-01
RMM: 3 -0.100957513075E-01 0.15904E-02 -0.97092E-04 11409 0.257E-02 0.852E-02
RMM: 4 -0.903341794623E-02 0.10623E-02 -0.89066E-05 11579 0.892E-03 0.366E-02
RMM: 5 -0.819753027795E-02 0.83589E-03 -0.23694E-05 11615 0.457E-03 0.502E-03
RMM: 6 -0.817473738017E-02 0.22793E-04 -0.12147E-06 12042 0.116E-03 0.195E-03
RMM: 7 -0.818058354743E-02 -0.58462E-05 -0.32784E-07 11986 0.551E-04 0.104E-03
first order change of Fermi-energy 3.101094912694169E-003
force on displaced ion 135 direction 3 : -11.957 6.070 -17.205
Born effective charge ion 135 direction 3 : -0.064 0.104 0.057
Linear response progress:
Degree of freedom: 406/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129070891951E-01 -0.12907E-01 -0.12285E-02 15191 0.133E-01
RMM: 2 -0.116818643421E-01 0.12252E-02 -0.90533E-04 11353 0.308E-02 0.126E-01
RMM: 3 -0.106061883266E-01 0.10757E-02 -0.15344E-04 10972 0.119E-02 0.724E-02
RMM: 4 -0.889846985770E-02 0.17077E-02 -0.11255E-04 11381 0.100E-02 0.107E-02
RMM: 5 -0.868560936256E-02 0.21286E-03 -0.32672E-06 11710 0.205E-03 0.323E-03
RMM: 6 -0.868567247224E-02 -0.63110E-07 -0.56848E-07 11929 0.887E-04 0.126E-03
first order change of Fermi-energy 6.877841397501250E-003
force on displaced ion 136 direction 1 : -4.688 -4.404 1.703
Born effective charge ion 136 direction 1 : 0.046 -0.151 0.011
Linear response progress:
Degree of freedom: 407/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.205837543315E-01 -0.20584E-01 -0.23223E-02 18224 0.175E-01
RMM: 2 -0.139283670928E-01 0.66554E-02 -0.23195E-03 11221 0.541E-02 0.200E-01
RMM: 3 -0.116094092936E-01 0.23190E-02 -0.15146E-03 11178 0.326E-02 0.102E-01
RMM: 4 -0.100538817937E-01 0.15555E-02 -0.16387E-04 11388 0.120E-02 0.422E-02
RMM: 5 -0.901035557970E-02 0.10435E-02 -0.27551E-05 11426 0.520E-03 0.591E-03
RMM: 6 -0.894440363165E-02 0.65952E-04 -0.13853E-06 12007 0.135E-03 0.265E-03
RMM: 7 -0.894097898111E-02 0.34247E-05 -0.36876E-07 12054 0.669E-04 0.132E-03
first order change of Fermi-energy -7.046572540192475E-003
force on displaced ion 136 direction 2 : -4.404 -26.371 17.844
Born effective charge ion 136 direction 2 : -0.055 0.144 0.060
Linear response progress:
Degree of freedom: 408/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.164518713309E-01 -0.16452E-01 -0.15793E-02 17409 0.156E-01
RMM: 2 -0.126398674971E-01 0.38120E-02 -0.16575E-03 11290 0.444E-02 0.168E-01
RMM: 3 -0.109595132806E-01 0.16804E-02 -0.80971E-04 10964 0.247E-02 0.891E-02
RMM: 4 -0.955479074154E-02 0.14047E-02 -0.11682E-04 11290 0.105E-02 0.334E-02
RMM: 5 -0.873388686297E-02 0.82090E-03 -0.16165E-05 11512 0.418E-03 0.479E-03
RMM: 6 -0.869610803641E-02 0.37779E-04 -0.88789E-07 12043 0.111E-03 0.204E-03
RMM: 7 -0.869757788353E-02 -0.14698E-05 -0.16002E-07 12095 0.522E-04 0.105E-03
first order change of Fermi-energy 1.927383674915628E-003
force on displaced ion 136 direction 3 : 1.701 17.844 -15.146
Born effective charge ion 136 direction 3 : 0.037 0.152 0.056
Linear response progress:
Degree of freedom: 409/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.175817957328E-01 -0.17582E-01 -0.19002E-02 18389 0.153E-01
RMM: 2 -0.121528972447E-01 0.54289E-02 -0.19076E-03 11285 0.455E-02 0.173E-01
RMM: 3 -0.103981026842E-01 0.17548E-02 -0.11172E-03 11300 0.279E-02 0.887E-02
RMM: 4 -0.925965589722E-02 0.11384E-02 -0.10856E-04 11588 0.978E-03 0.380E-02
RMM: 5 -0.839823697968E-02 0.86142E-03 -0.26439E-05 11574 0.489E-03 0.539E-03
RMM: 6 -0.836813043997E-02 0.30107E-04 -0.13929E-06 12077 0.136E-03 0.268E-03
RMM: 7 -0.836988468432E-02 -0.17542E-05 -0.39023E-07 11921 0.632E-04 0.113E-03
first order change of Fermi-energy -1.248485460921822E-002
force on displaced ion 137 direction 1 : -21.798 -2.468 11.806
Born effective charge ion 137 direction 1 : 0.059 -0.041 0.053
Linear response progress:
Degree of freedom: 410/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111148045277E-01 -0.11115E-01 -0.55722E-03 13822 0.123E-01
RMM: 2 -0.108724982917E-01 0.24231E-03 -0.66774E-04 11414 0.258E-02 0.117E-01
RMM: 3 -0.991282331942E-02 0.95967E-03 -0.10958E-04 11627 0.972E-03 0.666E-02
RMM: 4 -0.837899636456E-02 0.15338E-02 -0.75986E-05 11485 0.801E-03 0.974E-03
RMM: 5 -0.819535504175E-02 0.18364E-03 -0.21508E-06 12090 0.155E-03 0.342E-03
RMM: 6 -0.819048532396E-02 0.48697E-05 -0.69732E-07 12109 0.871E-04 0.139E-03
first order change of Fermi-energy 1.633140818535495E-003
force on displaced ion 137 direction 2 : -2.468 -3.048 2.024
Born effective charge ion 137 direction 2 : -0.003 0.204 0.096
Linear response progress:
Degree of freedom: 411/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152414371574E-01 -0.15241E-01 -0.18754E-02 17331 0.140E-01
RMM: 2 -0.114989869342E-01 0.37425E-02 -0.15053E-03 11553 0.402E-02 0.153E-01
RMM: 3 -0.100623137023E-01 0.14367E-02 -0.74138E-04 11468 0.231E-02 0.801E-02
RMM: 4 -0.899120532885E-02 0.10711E-02 -0.84953E-05 11656 0.877E-03 0.328E-02
RMM: 5 -0.823349211903E-02 0.75771E-03 -0.19456E-05 11641 0.424E-03 0.505E-03
RMM: 6 -0.821283880230E-02 0.20653E-04 -0.12133E-06 12068 0.126E-03 0.260E-03
RMM: 7 -0.821542266167E-02 -0.25839E-05 -0.30531E-07 11935 0.612E-04 0.999E-04
first order change of Fermi-energy 6.721816447252671E-003
force on displaced ion 137 direction 3 : 11.803 2.024 -14.265
Born effective charge ion 137 direction 3 : 0.131 0.094 0.117
Linear response progress:
Degree of freedom: 412/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124316561594E-01 -0.12432E-01 -0.15835E-02 14593 0.127E-01
RMM: 2 -0.110335943707E-01 0.13981E-02 -0.94762E-04 11361 0.290E-02 0.115E-01
RMM: 3 -0.101321013091E-01 0.90149E-03 -0.12226E-04 11082 0.106E-02 0.667E-02
RMM: 4 -0.863519256953E-02 0.14969E-02 -0.90248E-05 11309 0.885E-03 0.958E-03
RMM: 5 -0.844027804461E-02 0.19491E-03 -0.24287E-06 11754 0.176E-03 0.318E-03
RMM: 6 -0.845411624922E-02 -0.13838E-04 -0.73978E-07 11763 0.892E-04 0.128E-03
RMM: 7 -0.845852800028E-02 -0.44118E-05 -0.13083E-07 11971 0.353E-04 0.586E-04
first order change of Fermi-energy -4.689891361686627E-003
force on displaced ion 138 direction 1 : -5.467 -0.443 2.460
Born effective charge ion 138 direction 1 : 0.072 0.004 0.006
Linear response progress:
Degree of freedom: 413/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117584130538E-01 -0.11758E-01 -0.38175E-03 14100 0.136E-01
RMM: 2 -0.113500844395E-01 0.40833E-03 -0.78246E-04 11182 0.288E-02 0.127E-01
RMM: 3 -0.102680825599E-01 0.10820E-02 -0.17644E-04 11166 0.124E-02 0.716E-02
RMM: 4 -0.872826281291E-02 0.15398E-02 -0.81476E-05 11441 0.870E-03 0.139E-02
RMM: 5 -0.840746447856E-02 0.32080E-03 -0.30385E-06 11884 0.190E-03 0.363E-03
RMM: 6 -0.840180980528E-02 0.56547E-05 -0.85221E-07 12005 0.982E-04 0.138E-03
first order change of Fermi-energy 9.395997682681845E-003
force on displaced ion 138 direction 2 : -0.444 -3.408 6.518
Born effective charge ion 138 direction 2 : 0.026 0.234 0.057
Linear response progress:
Degree of freedom: 414/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.237698252704E-01 -0.23770E-01 -0.42012E-02 18819 0.182E-01
RMM: 2 -0.139093618928E-01 0.98605E-02 -0.24655E-03 11166 0.583E-02 0.218E-01
RMM: 3 -0.111992982113E-01 0.27101E-02 -0.20773E-03 11281 0.376E-02 0.108E-01
RMM: 4 -0.970550781918E-02 0.14938E-02 -0.16342E-04 11515 0.122E-02 0.479E-02
RMM: 5 -0.855619898376E-02 0.11493E-02 -0.39598E-05 11465 0.614E-03 0.646E-03
RMM: 6 -0.849927794271E-02 0.56921E-04 -0.16679E-06 12035 0.144E-03 0.278E-03
RMM: 7 -0.850188767475E-02 -0.26097E-05 -0.40943E-07 12047 0.692E-04 0.134E-03
first order change of Fermi-energy 1.524286088933069E-002
force on displaced ion 138 direction 3 : 2.462 6.520 -33.427
Born effective charge ion 138 direction 3 : -0.052 0.060 -0.059
Linear response progress:
Degree of freedom: 415/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.209927427853E-01 -0.20993E-01 -0.29045E-02 18428 0.170E-01
RMM: 2 -0.134579775895E-01 0.75348E-02 -0.22768E-03 11153 0.533E-02 0.201E-01
RMM: 3 -0.111535602625E-01 0.23044E-02 -0.16095E-03 11218 0.338E-02 0.102E-01
RMM: 4 -0.976193852384E-02 0.13916E-02 -0.14963E-04 11477 0.117E-02 0.438E-02
RMM: 5 -0.873562751890E-02 0.10263E-02 -0.33537E-05 11450 0.567E-03 0.614E-03
RMM: 6 -0.868569622266E-02 0.49931E-04 -0.15888E-06 12008 0.139E-03 0.275E-03
RMM: 7 -0.868743368558E-02 -0.17375E-05 -0.51789E-07 11975 0.686E-04 0.133E-03
first order change of Fermi-energy -2.677977099418971E-003
force on displaced ion 139 direction 1 : -28.349 2.456 14.326
Born effective charge ion 139 direction 1 : -0.067 0.003 0.010
Linear response progress:
Degree of freedom: 416/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118643328511E-01 -0.11864E-01 -0.24804E-03 14043 0.135E-01
RMM: 2 -0.115713382510E-01 0.29299E-03 -0.71915E-04 11220 0.282E-02 0.123E-01
RMM: 3 -0.105032680424E-01 0.10681E-02 -0.91694E-05 11225 0.964E-03 0.707E-02
RMM: 4 -0.864945302875E-02 0.18538E-02 -0.97541E-05 11406 0.966E-03 0.746E-03
RMM: 5 -0.857479567898E-02 0.74657E-04 -0.24458E-06 11976 0.186E-03 0.286E-03
RMM: 6 -0.856856603347E-02 0.62296E-05 -0.15382E-07 12113 0.800E-04 0.139E-03
first order change of Fermi-energy 2.048244540442390E-003
force on displaced ion 139 direction 2 : 2.454 -2.198 -1.668
Born effective charge ion 139 direction 2 : 0.069 0.242 -0.050
Linear response progress:
Degree of freedom: 417/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.151072186969E-01 -0.15107E-01 -0.14802E-02 17231 0.144E-01
RMM: 2 -0.120230687963E-01 0.30841E-02 -0.14657E-03 11290 0.405E-02 0.151E-01
RMM: 3 -0.106016689179E-01 0.14214E-02 -0.62220E-04 11243 0.218E-02 0.811E-02
RMM: 4 -0.937073883330E-02 0.12309E-02 -0.94776E-05 11413 0.929E-03 0.303E-02
RMM: 5 -0.863225334533E-02 0.73849E-03 -0.15712E-05 11542 0.392E-03 0.458E-03
RMM: 6 -0.860525952955E-02 0.26994E-04 -0.90059E-07 11991 0.113E-03 0.201E-03
RMM: 7 -0.860639379991E-02 -0.11343E-05 -0.17412E-07 11990 0.525E-04 0.103E-03
first order change of Fermi-energy -1.134424172377635E-005
force on displaced ion 139 direction 3 : 14.325 -1.669 -13.507
Born effective charge ion 139 direction 3 : 0.029 0.011 0.105
Linear response progress:
Degree of freedom: 418/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118104035990E-01 -0.11810E-01 -0.15733E-02 14338 0.123E-01
RMM: 2 -0.105614600476E-01 0.12489E-02 -0.89658E-04 11485 0.273E-02 0.104E-01
RMM: 3 -0.974024820691E-02 0.82121E-03 -0.10863E-04 11361 0.988E-03 0.609E-02
RMM: 4 -0.841242007793E-02 0.13278E-02 -0.81636E-05 11339 0.853E-03 0.102E-02
RMM: 5 -0.823867476827E-02 0.17375E-03 -0.46337E-06 11976 0.220E-03 0.468E-03
RMM: 6 -0.822838936188E-02 0.10285E-04 -0.84940E-07 11832 0.904E-04 0.204E-03
RMM: 7 -0.823779224933E-02 -0.94029E-05 -0.34931E-07 11663 0.624E-04 0.589E-04
first order change of Fermi-energy 9.751216134856744E-003
force on displaced ion 140 direction 1 : -6.151 0.012 1.563
Born effective charge ion 140 direction 1 : 0.288 -0.042 0.048
Linear response progress:
Degree of freedom: 419/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108568620818E-01 -0.10857E-01 -0.53030E-03 13461 0.125E-01
RMM: 2 -0.107743604321E-01 0.82502E-04 -0.69168E-04 11519 0.259E-02 0.112E-01
RMM: 3 -0.985019531332E-02 0.92417E-03 -0.79968E-05 11452 0.882E-03 0.644E-02
RMM: 4 -0.821515478813E-02 0.16350E-02 -0.92030E-05 11536 0.902E-03 0.744E-03
RMM: 5 -0.818120618412E-02 0.33949E-04 -0.31226E-06 12148 0.184E-03 0.451E-03
RMM: 6 -0.816568268586E-02 0.15523E-04 -0.12850E-06 11974 0.118E-03 0.107E-03
RMM: 7 -0.816735459210E-02 -0.16719E-05 -0.89890E-08 12333 0.309E-04 0.616E-04
first order change of Fermi-energy 9.300363650266430E-003
force on displaced ion 140 direction 2 : 0.012 -3.048 -0.873
Born effective charge ion 140 direction 2 : 0.073 0.209 -0.015
Linear response progress:
Degree of freedom: 420/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.216521582270E-01 -0.21652E-01 -0.28364E-02 18919 0.176E-01
RMM: 2 -0.128922424769E-01 0.87599E-02 -0.26366E-03 11293 0.562E-02 0.195E-01
RMM: 3 -0.107305173526E-01 0.21617E-02 -0.16651E-03 11315 0.337E-02 0.985E-02
RMM: 4 -0.949305612936E-02 0.12375E-02 -0.13885E-04 11533 0.112E-02 0.437E-02
RMM: 5 -0.851484156626E-02 0.97821E-03 -0.35891E-05 11481 0.583E-03 0.578E-03
RMM: 6 -0.847409835027E-02 0.40743E-04 -0.15036E-06 12098 0.138E-03 0.272E-03
RMM: 7 -0.847801745048E-02 -0.39191E-05 -0.32836E-07 11930 0.658E-04 0.116E-03
first order change of Fermi-energy 1.022474199063872E-003
force on displaced ion 140 direction 3 : 1.563 -0.872 -29.233
Born effective charge ion 140 direction 3 : 0.010 -0.028 0.052
Linear response progress:
Degree of freedom: 421/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110006642317E-01 -0.11001E-01 -0.98432E-03 14346 0.109E-01
RMM: 2 -0.104427033517E-01 0.55796E-03 -0.64337E-04 11388 0.230E-02 0.104E-01
RMM: 3 -0.960325629947E-02 0.83945E-03 -0.88099E-05 11100 0.837E-03 0.601E-02
RMM: 4 -0.817620875973E-02 0.14270E-02 -0.78203E-05 11330 0.750E-03 0.743E-03
RMM: 5 -0.805662878063E-02 0.11958E-03 -0.17596E-06 11887 0.140E-03 0.292E-03
RMM: 6 -0.806163836845E-02 -0.50096E-05 -0.70850E-07 11804 0.787E-04 0.791E-04
first order change of Fermi-energy 1.322592099139985E-002
force on displaced ion 141 direction 1 : -4.807 -0.271 -1.894
Born effective charge ion 141 direction 1 : 0.129 0.162 -0.028
Linear response progress:
Degree of freedom: 422/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.171196891226E-01 -0.17120E-01 -0.19316E-02 17941 0.138E-01
RMM: 2 -0.123146315809E-01 0.48051E-02 -0.15932E-03 11314 0.385E-02 0.169E-01
RMM: 3 -0.104460056203E-01 0.18686E-02 -0.11815E-03 11324 0.256E-02 0.859E-02
RMM: 4 -0.927461093090E-02 0.11714E-02 -0.91207E-05 11437 0.844E-03 0.381E-02
RMM: 5 -0.831064582760E-02 0.96397E-03 -0.28699E-05 11432 0.462E-03 0.541E-03
RMM: 6 -0.826808844608E-02 0.42557E-04 -0.11823E-06 12016 0.111E-03 0.204E-03
RMM: 7 -0.826600061071E-02 0.20878E-05 -0.27376E-07 11922 0.534E-04 0.101E-03
first order change of Fermi-energy 1.126910369086964E-003
force on displaced ion 141 direction 2 : -0.267 -18.815 -10.529
Born effective charge ion 141 direction 2 : 0.057 0.093 -0.079
Linear response progress:
Degree of freedom: 423/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144217834802E-01 -0.14422E-01 -0.14234E-02 16973 0.125E-01
RMM: 2 -0.113932018454E-01 0.30286E-02 -0.12495E-03 11424 0.325E-02 0.147E-01
RMM: 3 -0.995195820657E-02 0.14412E-02 -0.68147E-04 11246 0.200E-02 0.772E-02
RMM: 4 -0.885775024422E-02 0.10942E-02 -0.68314E-05 11362 0.740E-03 0.317E-02
RMM: 5 -0.806285510803E-02 0.79490E-03 -0.17857E-05 11553 0.376E-03 0.459E-03
RMM: 6 -0.803854340336E-02 0.24312E-04 -0.94108E-07 12074 0.963E-04 0.177E-03
RMM: 7 -0.804183231777E-02 -0.32889E-05 -0.24565E-07 12058 0.459E-04 0.889E-04
first order change of Fermi-energy 2.402340673102188E-003
force on displaced ion 141 direction 3 : -1.894 -10.527 -11.970
Born effective charge ion 141 direction 3 : -0.058 -0.250 0.036
Linear response progress:
Degree of freedom: 424/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.267206706387E-01 -0.26721E-01 0.40189E-03 19381 0.237E-01
RMM: 2 -0.131662658383E-01 0.13554E-01 -0.70872E-03 11160 0.858E-02 0.258E-01
RMM: 3 -0.109368298861E-01 0.22294E-02 -0.37272E-03 11383 0.509E-02 0.123E-01
RMM: 4 -0.102552825077E-01 0.68155E-03 -0.20636E-04 11682 0.145E-02 0.656E-02
RMM: 5 -0.952005708106E-02 0.73523E-03 -0.88627E-05 11571 0.938E-03 0.193E-02
RMM: 6 -0.933613771551E-02 0.18392E-03 -0.13997E-05 11818 0.347E-03 0.485E-03
RMM: 7 -0.934582688191E-02 -0.96892E-05 -0.17611E-06 12057 0.124E-03 0.251E-03
first order change of Fermi-energy 3.240991970232532E-003
force on displaced ion 142 direction 1 : -56.170 -11.298 -4.574
Born effective charge ion 142 direction 1 : 0.441 0.065 -0.025
Linear response progress:
Degree of freedom: 425/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115495935149E-01 -0.11550E-01 0.45141E-03 16090 0.159E-01
RMM: 2 -0.102482647075E-01 0.13013E-02 -0.18444E-03 11414 0.423E-02 0.126E-01
RMM: 3 -0.987641792662E-02 0.37185E-03 -0.20485E-04 11052 0.145E-02 0.731E-02
RMM: 4 -0.917133850222E-02 0.70508E-03 -0.56062E-05 11621 0.880E-03 0.209E-02
RMM: 5 -0.888022461906E-02 0.29111E-03 -0.10896E-05 11868 0.371E-03 0.586E-03
RMM: 6 -0.886531172441E-02 0.14913E-04 -0.13712E-06 12195 0.122E-03 0.249E-03
RMM: 7 -0.888381664670E-02 -0.18505E-04 -0.41064E-07 12084 0.721E-04 0.131E-03
RMM: 8 -0.889334886015E-02 -0.95322E-05 -0.14633E-07 12235 0.395E-04 0.529E-04
first order change of Fermi-energy -6.576280908454635E-003
force on displaced ion 142 direction 2 : -11.303 -2.563 1.076
Born effective charge ion 142 direction 2 : 0.089 0.263 0.150
Linear response progress:
Degree of freedom: 426/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113256920999E-01 -0.11326E-01 0.48116E-04 16115 0.153E-01
RMM: 2 -0.102954748412E-01 0.10302E-02 -0.15177E-03 11486 0.395E-02 0.120E-01
RMM: 3 -0.991059255306E-02 0.38488E-03 -0.11254E-04 11300 0.112E-02 0.715E-02
RMM: 4 -0.896042249619E-02 0.95017E-03 -0.78250E-05 11612 0.989E-03 0.125E-02
RMM: 5 -0.886627098710E-02 0.94152E-04 -0.79984E-06 12029 0.278E-03 0.571E-03
RMM: 6 -0.886375566595E-02 0.25153E-05 -0.17367E-06 11898 0.124E-03 0.227E-03
first order change of Fermi-energy 6.394838799905767E-003
force on displaced ion 142 direction 3 : -4.576 1.072 -1.473
Born effective charge ion 142 direction 3 : 0.086 0.165 0.306
Linear response progress:
Degree of freedom: 427/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.173899879951E-01 -0.17390E-01 -0.21220E-02 18653 0.140E-01
RMM: 2 -0.117286552170E-01 0.56613E-02 -0.19099E-03 11545 0.438E-02 0.168E-01
RMM: 3 -0.100850191728E-01 0.16436E-02 -0.10286E-03 11454 0.250E-02 0.866E-02
RMM: 4 -0.909526523977E-02 0.98975E-03 -0.85579E-05 11552 0.881E-03 0.387E-02
RMM: 5 -0.826074733855E-02 0.83452E-03 -0.29220E-05 11522 0.507E-03 0.686E-03
RMM: 6 -0.823225302812E-02 0.28494E-04 -0.21715E-06 11962 0.147E-03 0.348E-03
RMM: 7 -0.823607711089E-02 -0.38241E-05 -0.57211E-07 11735 0.787E-04 0.137E-03
first order change of Fermi-energy -8.348996075668857E-003
force on displaced ion 143 direction 1 : -21.397 -7.023 9.382
Born effective charge ion 143 direction 1 : 0.081 -0.036 0.056
Linear response progress:
Degree of freedom: 428/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123583948155E-01 -0.12358E-01 -0.86959E-03 16296 0.121E-01
RMM: 2 -0.110097640857E-01 0.13486E-02 -0.99443E-04 11602 0.297E-02 0.130E-01
RMM: 3 -0.988413099506E-02 0.11256E-02 -0.35534E-04 11274 0.156E-02 0.702E-02
RMM: 4 -0.879322926737E-02 0.10909E-02 -0.64723E-05 11469 0.751E-03 0.246E-02
RMM: 5 -0.821425485583E-02 0.57897E-03 -0.11737E-05 11628 0.337E-03 0.583E-03
RMM: 6 -0.818309982584E-02 0.31155E-04 -0.13853E-06 12039 0.115E-03 0.266E-03
RMM: 7 -0.818251524086E-02 0.58458E-06 -0.40798E-07 11833 0.654E-04 0.114E-03
first order change of Fermi-energy -3.610118916519411E-003
force on displaced ion 143 direction 2 : -7.025 -7.100 5.723
Born effective charge ion 143 direction 2 : -0.043 0.229 -0.047
Linear response progress:
Degree of freedom: 429/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137763484918E-01 -0.13776E-01 -0.13447E-02 17079 0.124E-01
RMM: 2 -0.111410796388E-01 0.26353E-02 -0.12050E-03 11496 0.332E-02 0.136E-01
RMM: 3 -0.997969095570E-02 0.11614E-02 -0.38392E-04 11231 0.162E-02 0.737E-02
RMM: 4 -0.884979461892E-02 0.11299E-02 -0.64740E-05 11447 0.765E-03 0.255E-02
RMM: 5 -0.823402790615E-02 0.61577E-03 -0.10567E-05 11645 0.334E-03 0.467E-03
RMM: 6 -0.822065418175E-02 0.13374E-04 -0.95528E-07 12029 0.104E-03 0.259E-03
RMM: 7 -0.822156267748E-02 -0.90850E-06 -0.33933E-07 11798 0.630E-04 0.937E-04
first order change of Fermi-energy -1.042333168234100E-002
force on displaced ion 143 direction 3 : 9.383 5.723 -9.774
Born effective charge ion 143 direction 3 : 0.099 0.117 0.187
Linear response progress:
Degree of freedom: 430/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.200159667442E-01 -0.20016E-01 -0.30802E-02 18581 0.149E-01
RMM: 2 -0.123393514767E-01 0.76766E-02 -0.21944E-03 11464 0.475E-02 0.184E-01
RMM: 3 -0.103942740933E-01 0.19451E-02 -0.12647E-03 11500 0.276E-02 0.934E-02
RMM: 4 -0.923170872843E-02 0.11626E-02 -0.11366E-04 11683 0.100E-02 0.412E-02
RMM: 5 -0.837839696211E-02 0.85331E-03 -0.37851E-05 11584 0.580E-03 0.131E-02
RMM: 6 -0.830091019703E-02 0.77487E-04 -0.65685E-06 11820 0.227E-03 0.378E-03
RMM: 7 -0.829758319182E-02 0.33270E-05 -0.49740E-07 11727 0.883E-04 0.134E-03
first order change of Fermi-energy 5.160830623096579E-003
force on displaced ion 144 direction 1 : -25.392 -8.658 5.341
Born effective charge ion 144 direction 1 : 0.100 -0.011 0.048
Linear response progress:
Degree of freedom: 431/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123154326896E-01 -0.12315E-01 -0.76001E-03 16124 0.121E-01
RMM: 2 -0.108143393478E-01 0.15011E-02 -0.10245E-03 11544 0.306E-02 0.127E-01
RMM: 3 -0.978939916711E-02 0.10249E-02 -0.30205E-04 11369 0.145E-02 0.697E-02
RMM: 4 -0.869394009782E-02 0.10955E-02 -0.66478E-05 11455 0.752E-03 0.221E-02
RMM: 5 -0.818313530086E-02 0.51080E-03 -0.86098E-06 11680 0.292E-03 0.416E-03
RMM: 6 -0.817574231201E-02 0.73930E-05 -0.76462E-07 12052 0.955E-04 0.223E-03
first order change of Fermi-energy -3.780434015177025E-003
force on displaced ion 144 direction 2 : -8.658 -8.001 3.501
Born effective charge ion 144 direction 2 : -0.031 0.179 0.117
Linear response progress:
Degree of freedom: 432/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116041301201E-01 -0.11604E-01 -0.10460E-02 14880 0.114E-01
RMM: 2 -0.106187731958E-01 0.98536E-03 -0.78116E-04 11517 0.258E-02 0.118E-01
RMM: 3 -0.970423266264E-02 0.91454E-03 -0.15713E-04 11205 0.111E-02 0.666E-02
RMM: 4 -0.839626051404E-02 0.13080E-02 -0.75653E-05 11361 0.800E-03 0.132E-02
RMM: 5 -0.812337057712E-02 0.27289E-03 -0.30495E-06 11807 0.189E-03 0.380E-03
RMM: 6 -0.812142183871E-02 0.19487E-05 -0.73987E-07 12141 0.854E-04 0.228E-03
first order change of Fermi-energy 1.007303396149961E-002
force on displaced ion 144 direction 3 : 5.345 3.502 -5.329
Born effective charge ion 144 direction 3 : 0.056 0.089 0.139
Linear response progress:
Degree of freedom: 433/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.221973163067E-01 -0.22197E-01 -0.31258E-02 18878 0.165E-01
RMM: 2 -0.137439851720E-01 0.84533E-02 -0.23114E-03 11368 0.525E-02 0.210E-01
RMM: 3 -0.112669861990E-01 0.24770E-02 -0.17959E-03 11314 0.332E-02 0.106E-01
RMM: 4 -0.995579418448E-02 0.13112E-02 -0.11492E-04 11498 0.105E-02 0.490E-02
RMM: 5 -0.878770798446E-02 0.11681E-02 -0.46459E-05 11486 0.662E-03 0.102E-02
RMM: 6 -0.872868571357E-02 0.59022E-04 -0.43232E-06 11980 0.209E-03 0.453E-03
RMM: 7 -0.872041514839E-02 0.82706E-05 -0.50151E-07 11788 0.870E-04 0.156E-03
first order change of Fermi-energy -3.772994448192346E-003
force on displaced ion 145 direction 1 : -30.766 11.890 -6.862
Born effective charge ion 145 direction 1 : 0.066 0.066 -0.142
Linear response progress:
Degree of freedom: 434/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.133595771375E-01 -0.13360E-01 -0.71852E-03 16089 0.132E-01
RMM: 2 -0.118372650875E-01 0.15223E-02 -0.10647E-03 11440 0.325E-02 0.143E-01
RMM: 3 -0.105617732359E-01 0.12755E-02 -0.39670E-04 10995 0.168E-02 0.784E-02
RMM: 4 -0.926817000070E-02 0.12936E-02 -0.76003E-05 11250 0.822E-03 0.261E-02
RMM: 5 -0.861005708323E-02 0.65811E-03 -0.12091E-05 11520 0.353E-03 0.561E-03
RMM: 6 -0.858986147569E-02 0.20196E-04 -0.14116E-06 11988 0.120E-03 0.302E-03
RMM: 7 -0.858808494866E-02 0.17765E-05 -0.39849E-07 11815 0.666E-04 0.989E-04
first order change of Fermi-energy 5.243113935238242E-003
force on displaced ion 145 direction 2 : 11.892 -8.495 4.958
Born effective charge ion 145 direction 2 : 0.053 0.154 0.050
Linear response progress:
Degree of freedom: 435/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128252788085E-01 -0.12825E-01 -0.10010E-02 15193 0.125E-01
RMM: 2 -0.117333639131E-01 0.10919E-02 -0.80515E-04 11415 0.281E-02 0.131E-01
RMM: 3 -0.105854129776E-01 0.11480E-02 -0.20368E-04 11388 0.124E-02 0.737E-02
RMM: 4 -0.906951287962E-02 0.15159E-02 -0.82048E-05 11390 0.823E-03 0.170E-02
RMM: 5 -0.864821586475E-02 0.42130E-03 -0.48923E-06 11847 0.231E-03 0.458E-03
RMM: 6 -0.863378077167E-02 0.14435E-04 -0.93469E-07 12051 0.102E-03 0.261E-03
RMM: 7 -0.863085189354E-02 0.29289E-05 -0.31523E-07 11816 0.616E-04 0.790E-04
first order change of Fermi-energy 3.055431283249810E-003
force on displaced ion 145 direction 3 : -6.862 4.957 -5.499
Born effective charge ion 145 direction 3 : -0.061 0.103 0.190
Linear response progress:
Degree of freedom: 436/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.190828211448E-01 -0.19083E-01 -0.24365E-02 18645 0.144E-01
RMM: 2 -0.120130681231E-01 0.70698E-02 -0.22426E-03 11556 0.456E-02 0.181E-01
RMM: 3 -0.101809286961E-01 0.18321E-02 -0.13648E-03 11499 0.284E-02 0.916E-02
RMM: 4 -0.924039092832E-02 0.94054E-03 -0.90670E-05 11707 0.931E-03 0.438E-02
RMM: 5 -0.832316548656E-02 0.91723E-03 -0.44539E-05 11486 0.617E-03 0.999E-03
RMM: 6 -0.827373860733E-02 0.49427E-04 -0.41345E-06 12003 0.192E-03 0.386E-03
RMM: 7 -0.828015474366E-02 -0.64161E-05 -0.80720E-07 11721 0.922E-04 0.142E-03
first order change of Fermi-energy 1.042337661094628E-003
force on displaced ion 146 direction 1 : -23.777 -8.210 7.472
Born effective charge ion 146 direction 1 : 0.162 0.029 -0.015
Linear response progress:
Degree of freedom: 437/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121674485394E-01 -0.12167E-01 -0.11029E-02 15486 0.116E-01
RMM: 2 -0.107939017399E-01 0.13735E-02 -0.84298E-04 11392 0.276E-02 0.126E-01
RMM: 3 -0.977325699558E-02 0.10206E-02 -0.24240E-04 11405 0.129E-02 0.699E-02
RMM: 4 -0.855764262540E-02 0.12156E-02 -0.66011E-05 11465 0.746E-03 0.192E-02
RMM: 5 -0.811306005287E-02 0.44458E-03 -0.68167E-06 11871 0.261E-03 0.534E-03
RMM: 6 -0.809830456598E-02 0.14755E-04 -0.11206E-06 12127 0.109E-03 0.276E-03
RMM: 7 -0.809708489867E-02 0.12197E-05 -0.46711E-07 11814 0.746E-04 0.738E-04
first order change of Fermi-energy 6.409882089042362E-003
force on displaced ion 146 direction 2 : -8.210 -6.053 3.764
Born effective charge ion 146 direction 2 : 0.065 0.203 0.046
Linear response progress:
Degree of freedom: 438/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123545326432E-01 -0.12355E-01 -0.13839E-02 15801 0.112E-01
RMM: 2 -0.107097525910E-01 0.16448E-02 -0.99783E-04 11638 0.278E-02 0.120E-01
RMM: 3 -0.974854023758E-02 0.96121E-03 -0.29127E-04 11484 0.139E-02 0.666E-02
RMM: 4 -0.875611692071E-02 0.99242E-03 -0.62799E-05 11507 0.720E-03 0.238E-02
RMM: 5 -0.824429881011E-02 0.51182E-03 -0.15803E-05 11665 0.364E-03 0.809E-03
RMM: 6 -0.819743132497E-02 0.46867E-04 -0.25618E-06 11877 0.149E-03 0.262E-03
RMM: 7 -0.820126071724E-02 -0.38294E-05 -0.45235E-07 11793 0.684E-04 0.100E-03
first order change of Fermi-energy -3.955596438842690E-004
force on displaced ion 146 direction 3 : 7.474 3.765 -8.313
Born effective charge ion 146 direction 3 : 0.054 0.003 0.154
Linear response progress:
Degree of freedom: 439/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.189839415052E-01 -0.18984E-01 -0.23521E-02 18360 0.147E-01
RMM: 2 -0.131039687372E-01 0.58800E-02 -0.18231E-03 11327 0.436E-02 0.194E-01
RMM: 3 -0.109970314935E-01 0.21069E-02 -0.13787E-03 11282 0.288E-02 0.990E-02
RMM: 4 -0.974160281936E-02 0.12554E-02 -0.10449E-04 11398 0.983E-03 0.444E-02
RMM: 5 -0.870026927233E-02 0.10413E-02 -0.38712E-05 11521 0.603E-03 0.110E-02
RMM: 6 -0.863647179002E-02 0.63797E-04 -0.45202E-06 11952 0.217E-03 0.406E-03
RMM: 7 -0.863165530237E-02 0.48165E-05 -0.63850E-07 11728 0.858E-04 0.135E-03
first order change of Fermi-energy 3.372770824394689E-003
force on displaced ion 147 direction 1 : -23.812 -7.538 -15.773
Born effective charge ion 147 direction 1 : 0.016 -0.007 -0.117
Linear response progress:
Degree of freedom: 440/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126105815505E-01 -0.12611E-01 -0.55824E-03 15279 0.129E-01
RMM: 2 -0.117767557829E-01 0.83383E-03 -0.92736E-04 11396 0.298E-02 0.138E-01
RMM: 3 -0.105651859494E-01 0.12116E-02 -0.24743E-04 10948 0.138E-02 0.769E-02
RMM: 4 -0.905541442375E-02 0.15098E-02 -0.81848E-05 11306 0.853E-03 0.194E-02
RMM: 5 -0.857946388159E-02 0.47595E-03 -0.72266E-06 11573 0.286E-03 0.586E-03
RMM: 6 -0.856028892871E-02 0.19175E-04 -0.12482E-06 12059 0.112E-03 0.281E-03
RMM: 7 -0.855977049073E-02 0.51844E-06 -0.47853E-07 11780 0.715E-04 0.733E-04
first order change of Fermi-energy -4.390589779079690E-004
force on displaced ion 147 direction 2 : -7.540 -4.225 -4.403
Born effective charge ion 147 direction 2 : 0.013 0.194 -0.010
Linear response progress:
Degree of freedom: 441/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163267544739E-01 -0.16327E-01 -0.15359E-02 17640 0.138E-01
RMM: 2 -0.125805322512E-01 0.37462E-02 -0.15362E-03 11350 0.396E-02 0.171E-01
RMM: 3 -0.108636307942E-01 0.17169E-02 -0.94256E-04 11200 0.242E-02 0.893E-02
RMM: 4 -0.967231040180E-02 0.11913E-02 -0.86038E-05 11357 0.885E-03 0.389E-02
RMM: 5 -0.874121595597E-02 0.93109E-03 -0.31555E-05 11554 0.543E-03 0.996E-03
RMM: 6 -0.868150063183E-02 0.59715E-04 -0.38491E-06 11965 0.195E-03 0.354E-03
RMM: 7 -0.867899415080E-02 0.25065E-05 -0.52847E-07 11749 0.789E-04 0.125E-03
first order change of Fermi-energy 1.241610955711181E-002
force on displaced ion 147 direction 3 : -15.775 -4.402 -17.106
Born effective charge ion 147 direction 3 : -0.073 -0.008 0.038
Linear response progress:
Degree of freedom: 442/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.167553027456E-01 -0.16755E-01 -0.24644E-02 18834 0.127E-01
RMM: 2 -0.111381425557E-01 0.56172E-02 -0.17469E-03 11606 0.393E-02 0.162E-01
RMM: 3 -0.954557924684E-02 0.15926E-02 -0.93982E-04 11582 0.235E-02 0.820E-02
RMM: 4 -0.855837658009E-02 0.98720E-03 -0.85563E-05 11731 0.847E-03 0.355E-02
RMM: 5 -0.782700443519E-02 0.73137E-03 -0.24657E-05 11606 0.453E-03 0.730E-03
RMM: 6 -0.779721316712E-02 0.29791E-04 -0.23808E-06 12056 0.151E-03 0.315E-03
RMM: 7 -0.780315928186E-02 -0.59461E-05 -0.41512E-07 11805 0.677E-04 0.118E-03
first order change of Fermi-energy 3.731765937109444E-003
force on displaced ion 148 direction 1 : -18.909 -4.922 6.382
Born effective charge ion 148 direction 1 : 0.054 -0.065 0.029
Linear response progress:
Degree of freedom: 443/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107577158793E-01 -0.10758E-01 -0.11223E-02 14891 0.104E-01
RMM: 2 -0.989376244593E-02 0.86395E-03 -0.70386E-04 11634 0.233E-02 0.109E-01
RMM: 3 -0.909775127750E-02 0.79601E-03 -0.14875E-04 11539 0.101E-02 0.613E-02
RMM: 4 -0.798003586528E-02 0.11177E-02 -0.60016E-05 11582 0.671E-03 0.132E-02
RMM: 5 -0.771731496549E-02 0.26272E-03 -0.28028E-06 11929 0.171E-03 0.372E-03
RMM: 6 -0.771671762890E-02 0.59734E-06 -0.65444E-07 12134 0.818E-04 0.210E-03
first order change of Fermi-energy 3.320274509999166E-004
force on displaced ion 148 direction 2 : -4.924 -5.059 2.359
Born effective charge ion 148 direction 2 : -0.040 0.189 -0.022
Linear response progress:
Degree of freedom: 444/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118527833093E-01 -0.11853E-01 -0.10813E-02 16588 0.108E-01
RMM: 2 -0.100140317278E-01 0.18388E-02 -0.11000E-03 11651 0.285E-02 0.119E-01
RMM: 3 -0.913217881380E-02 0.88185E-03 -0.33732E-04 11533 0.146E-02 0.642E-02
RMM: 4 -0.829736834827E-02 0.83481E-03 -0.51844E-05 11603 0.639E-03 0.236E-02
RMM: 5 -0.780280127064E-02 0.49457E-03 -0.10227E-05 11637 0.298E-03 0.461E-03
RMM: 6 -0.779854112161E-02 0.42601E-05 -0.92436E-07 12001 0.968E-04 0.244E-03
first order change of Fermi-energy 4.385643530258054E-003
force on displaced ion 148 direction 3 : 6.379 2.358 -8.996
Born effective charge ion 148 direction 3 : 0.057 0.063 0.079
Linear response progress:
Degree of freedom: 445/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.209863072141E-01 -0.20986E-01 -0.33735E-02 18696 0.165E-01
RMM: 2 -0.124573643332E-01 0.85289E-02 -0.23727E-03 11423 0.530E-02 0.190E-01
RMM: 3 -0.103579275023E-01 0.20994E-02 -0.16511E-03 11425 0.317E-02 0.957E-02
RMM: 4 -0.924898686393E-02 0.11089E-02 -0.11787E-04 11637 0.102E-02 0.439E-02
RMM: 5 -0.829266877146E-02 0.95632E-03 -0.37906E-05 11527 0.571E-03 0.641E-03
RMM: 6 -0.825163679296E-02 0.41032E-04 -0.18364E-06 12030 0.144E-03 0.311E-03
RMM: 7 -0.825488671994E-02 -0.32499E-05 -0.44817E-07 12034 0.673E-04 0.132E-03
first order change of Fermi-energy -1.241065343005054E-003
force on displaced ion 149 direction 1 : -26.791 4.426 -2.885
Born effective charge ion 149 direction 1 : 0.118 -0.025 -0.054
Linear response progress:
Degree of freedom: 446/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109216839310E-01 -0.10922E-01 -0.62045E-03 13717 0.121E-01
RMM: 2 -0.104859282831E-01 0.43576E-03 -0.67702E-04 11228 0.250E-02 0.111E-01
RMM: 3 -0.961264809633E-02 0.87328E-03 -0.11987E-04 11565 0.974E-03 0.632E-02
RMM: 4 -0.827912926961E-02 0.13335E-02 -0.67216E-05 11529 0.743E-03 0.111E-02
RMM: 5 -0.805391730119E-02 0.22521E-03 -0.26911E-06 12137 0.170E-03 0.364E-03
RMM: 6 -0.804804987866E-02 0.58674E-05 -0.70036E-07 12218 0.863E-04 0.196E-03
first order change of Fermi-energy 8.223227301051850E-003
force on displaced ion 149 direction 2 : 4.428 -3.887 0.498
Born effective charge ion 149 direction 2 : -0.013 0.233 0.058
Linear response progress:
Degree of freedom: 447/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113195115245E-01 -0.11320E-01 -0.14351E-02 14300 0.117E-01
RMM: 2 -0.102438560964E-01 0.10757E-02 -0.80162E-04 11548 0.260E-02 0.104E-01
RMM: 3 -0.947086188235E-02 0.77299E-03 -0.12113E-04 11302 0.983E-03 0.602E-02
RMM: 4 -0.826431266070E-02 0.12065E-02 -0.77069E-05 11376 0.770E-03 0.106E-02
RMM: 5 -0.804877626757E-02 0.21554E-03 -0.28616E-06 11814 0.180E-03 0.305E-03
RMM: 6 -0.806037021156E-02 -0.11594E-04 -0.60187E-07 11901 0.804E-04 0.126E-03
RMM: 7 -0.806675512027E-02 -0.63849E-05 -0.11646E-07 12043 0.361E-04 0.569E-04
first order change of Fermi-energy 1.464452916877246E-003
force on displaced ion 149 direction 3 : -2.886 0.499 -6.060
Born effective charge ion 149 direction 3 : -0.010 0.041 0.098
Linear response progress:
Degree of freedom: 448/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146248419638E-01 -0.14625E-01 -0.16747E-02 17173 0.142E-01
RMM: 2 -0.110995651367E-01 0.35253E-02 -0.15189E-03 11546 0.404E-02 0.143E-01
RMM: 3 -0.978679808063E-02 0.13128E-02 -0.67580E-04 11435 0.216E-02 0.756E-02
RMM: 4 -0.881427785362E-02 0.97252E-03 -0.72467E-05 11564 0.818E-03 0.313E-02
RMM: 5 -0.810449670730E-02 0.70978E-03 -0.18679E-05 11536 0.417E-03 0.489E-03
RMM: 6 -0.808863095675E-02 0.15866E-04 -0.12686E-06 12052 0.115E-03 0.273E-03
RMM: 7 -0.809140437854E-02 -0.27734E-05 -0.38881E-07 11883 0.608E-04 0.919E-04
first order change of Fermi-energy -9.729411955239353E-003
force on displaced ion 150 direction 1 : -14.052 3.116 9.852
Born effective charge ion 150 direction 1 : 0.133 -0.005 0.055
Linear response progress:
Degree of freedom: 449/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111273669998E-01 -0.11127E-01 -0.74591E-03 13923 0.124E-01
RMM: 2 -0.106138791728E-01 0.51349E-03 -0.69880E-04 11415 0.258E-02 0.112E-01
RMM: 3 -0.968404511386E-02 0.92983E-03 -0.13715E-04 11344 0.106E-02 0.632E-02
RMM: 4 -0.834513004747E-02 0.13389E-02 -0.67552E-05 11371 0.774E-03 0.120E-02
RMM: 5 -0.807835141610E-02 0.26678E-03 -0.29478E-06 11990 0.179E-03 0.372E-03
RMM: 6 -0.806977027935E-02 0.85811E-05 -0.76841E-07 12167 0.877E-04 0.184E-03
first order change of Fermi-energy 1.939246413575901E-002
force on displaced ion 150 direction 2 : 3.116 -4.310 -3.438
Born effective charge ion 150 direction 2 : -0.085 0.260 -0.083
Linear response progress:
Degree of freedom: 450/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.159246038313E-01 -0.15925E-01 -0.13383E-02 17838 0.151E-01
RMM: 2 -0.114623000912E-01 0.44623E-02 -0.17625E-03 11439 0.434E-02 0.153E-01
RMM: 3 -0.100429594344E-01 0.14193E-02 -0.85654E-04 11319 0.239E-02 0.798E-02
RMM: 4 -0.905591012137E-02 0.98705E-03 -0.83007E-05 11515 0.861E-03 0.341E-02
RMM: 5 -0.829576581431E-02 0.76014E-03 -0.22910E-05 11433 0.455E-03 0.562E-03
RMM: 6 -0.827330178333E-02 0.22464E-04 -0.15447E-06 12023 0.129E-03 0.302E-03
RMM: 7 -0.827144062293E-02 0.18612E-05 -0.37618E-07 11815 0.661E-04 0.965E-04
first order change of Fermi-energy 3.513544601707608E-004
force on displaced ion 150 direction 3 : 9.853 -3.439 -17.735
Born effective charge ion 150 direction 3 : 0.076 -0.047 0.080
Linear response progress:
Degree of freedom: 451/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.189951707866E-01 -0.18995E-01 -0.33248E-02 18800 0.152E-01
RMM: 2 -0.114249150589E-01 0.75703E-02 -0.21098E-03 11610 0.477E-02 0.171E-01
RMM: 3 -0.966829308184E-02 0.17566E-02 -0.12518E-03 11493 0.277E-02 0.865E-02
RMM: 4 -0.867231433148E-02 0.99598E-03 -0.98535E-05 11603 0.899E-03 0.393E-02
RMM: 5 -0.781676056842E-02 0.85555E-03 -0.32720E-05 11529 0.505E-03 0.528E-03
RMM: 6 -0.779068911112E-02 0.26071E-04 -0.43670E-06 12062 0.121E-03 0.252E-03
RMM: 7 -0.779764077633E-02 -0.69517E-05 -0.34583E-06 12060 0.615E-04 0.121E-03
first order change of Fermi-energy -3.121327241450977E-004
force on displaced ion 151 direction 1 : -20.410 4.677 -1.768
Born effective charge ion 151 direction 1 : 0.018 0.046 0.032
Linear response progress:
Degree of freedom: 452/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105099993827E-01 -0.10510E-01 -0.84266E-03 14212 0.116E-01
RMM: 2 -0.989513011614E-02 0.61487E-03 -0.72704E-04 11741 0.245E-02 0.107E-01
RMM: 3 -0.906600453567E-02 0.82913E-03 -0.18897E-04 11533 0.118E-02 0.595E-02
RMM: 4 -0.809961123989E-02 0.96639E-03 -0.49081E-05 11615 0.652E-03 0.174E-02
RMM: 5 -0.771198044056E-02 0.38763E-03 -0.54969E-06 12003 0.231E-03 0.434E-03
RMM: 6 -0.770447915302E-02 0.75013E-05 -0.83482E-07 12244 0.933E-04 0.228E-03
first order change of Fermi-energy 2.133006354720912E-003
force on displaced ion 151 direction 2 : 4.676 -4.815 0.695
Born effective charge ion 151 direction 2 : 0.038 0.181 0.085
Linear response progress:
Degree of freedom: 453/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107268165520E-01 -0.10727E-01 -0.15953E-02 14251 0.110E-01
RMM: 2 -0.960298982681E-02 0.11238E-02 -0.79156E-04 11746 0.239E-02 0.930E-02
RMM: 3 -0.896114433381E-02 0.64185E-03 -0.93461E-05 11482 0.862E-03 0.543E-02
RMM: 4 -0.789868939317E-02 0.10625E-02 -0.63735E-05 11437 0.688E-03 0.897E-03
RMM: 5 -0.773769231837E-02 0.16100E-03 -0.29501E-06 11879 0.163E-03 0.299E-03
RMM: 6 -0.774657748515E-02 -0.88852E-05 -0.12618E-06 11903 0.682E-04 0.172E-03
first order change of Fermi-energy 2.968180422568967E-003
force on displaced ion 151 direction 3 : -1.770 0.697 -6.653
Born effective charge ion 151 direction 3 : -0.000 -0.045 0.182
Linear response progress:
Degree of freedom: 454/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.148793633202E-01 -0.14879E-01 -0.18722E-02 17692 0.134E-01
RMM: 2 -0.113461471822E-01 0.35332E-02 -0.13884E-03 11310 0.388E-02 0.146E-01
RMM: 3 -0.987285511350E-02 0.14733E-02 -0.70022E-04 11516 0.215E-02 0.756E-02
RMM: 4 -0.877789085205E-02 0.10950E-02 -0.80206E-05 11729 0.815E-03 0.307E-02
RMM: 5 -0.804295807584E-02 0.73493E-03 -0.17828E-05 11677 0.374E-03 0.429E-03
RMM: 6 -0.800752380252E-02 0.35434E-04 -0.29763E-06 12121 0.952E-04 0.178E-03
RMM: 7 -0.801023284488E-02 -0.27090E-05 -0.10666E-06 12020 0.467E-04 0.965E-04
first order change of Fermi-energy 1.481774489087151E-003
force on displaced ion 152 direction 1 : -13.591 0.764 9.188
Born effective charge ion 152 direction 1 : -0.033 0.020 0.208
Linear response progress:
Degree of freedom: 455/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107435652343E-01 -0.10744E-01 -0.60421E-03 13965 0.117E-01
RMM: 2 -0.105575682812E-01 0.18600E-03 -0.59342E-04 11444 0.237E-02 0.101E-01
RMM: 3 -0.965789086328E-02 0.89968E-03 -0.64636E-05 11697 0.763E-03 0.589E-02
RMM: 4 -0.806850741575E-02 0.15894E-02 -0.70464E-05 11566 0.761E-03 0.585E-03
RMM: 5 -0.802390817770E-02 0.44599E-04 -0.20164E-06 12114 0.150E-03 0.203E-03
RMM: 6 -0.802021597300E-02 0.36922E-05 -0.38262E-07 12093 0.628E-04 0.815E-04
first order change of Fermi-energy -1.309260495369058E-002
force on displaced ion 152 direction 2 : 0.763 -3.590 0.074
Born effective charge ion 152 direction 2 : 0.051 0.247 0.171
Linear response progress:
Degree of freedom: 456/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166729267864E-01 -0.16673E-01 -0.21855E-02 18102 0.142E-01
RMM: 2 -0.120097297594E-01 0.46632E-02 -0.15577E-03 11406 0.416E-02 0.162E-01
RMM: 3 -0.102241603005E-01 0.17856E-02 -0.95571E-04 11531 0.247E-02 0.822E-02
RMM: 4 -0.900626002983E-02 0.12179E-02 -0.94702E-05 11794 0.884E-03 0.342E-02
RMM: 5 -0.815891323649E-02 0.84735E-03 -0.19580E-05 11713 0.409E-03 0.456E-03
RMM: 6 -0.811497422733E-02 0.43939E-04 -0.13945E-06 12110 0.991E-04 0.191E-03
RMM: 7 -0.811554796683E-02 -0.57374E-06 -0.34864E-07 12002 0.498E-04 0.992E-04
first order change of Fermi-energy -3.414696935610806E-003
force on displaced ion 152 direction 3 : 9.188 0.073 -16.617
Born effective charge ion 152 direction 3 : 0.116 0.103 -0.098
Linear response progress:
Degree of freedom: 457/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.150430599546E-01 -0.15043E-01 -0.11962E-02 16452 0.129E-01
RMM: 2 -0.120870576831E-01 0.29560E-02 -0.13797E-03 11255 0.340E-02 0.158E-01
RMM: 3 -0.105820913313E-01 0.15050E-02 -0.72666E-04 11196 0.201E-02 0.843E-02
RMM: 4 -0.930009779772E-02 0.12820E-02 -0.10281E-04 11328 0.840E-03 0.315E-02
RMM: 5 -0.853448541179E-02 0.76561E-03 -0.16192E-05 11532 0.354E-03 0.463E-03
RMM: 6 -0.850717300551E-02 0.27312E-04 -0.89632E-07 11991 0.964E-04 0.177E-03
RMM: 7 -0.851311392024E-02 -0.59409E-05 -0.20716E-07 11995 0.467E-04 0.938E-04
first order change of Fermi-energy -1.656841300599066E-002
force on displaced ion 153 direction 1 : -13.834 -12.302 7.975
Born effective charge ion 153 direction 1 : 0.024 -0.137 -0.008
Linear response progress:
Degree of freedom: 458/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.167738872686E-01 -0.16774E-01 -0.16696E-02 17482 0.138E-01
RMM: 2 -0.127724647132E-01 0.40014E-02 -0.13965E-03 11170 0.364E-02 0.179E-01
RMM: 3 -0.108694232551E-01 0.19030E-02 -0.11053E-03 11206 0.245E-02 0.922E-02
RMM: 4 -0.948067189322E-02 0.13888E-02 -0.11837E-04 11382 0.913E-03 0.366E-02
RMM: 5 -0.857258291289E-02 0.90809E-03 -0.21098E-05 11530 0.401E-03 0.544E-03
RMM: 6 -0.853448304453E-02 0.38100E-04 -0.12659E-06 11969 0.110E-03 0.191E-03
RMM: 7 -0.853591092928E-02 -0.14279E-05 -0.26728E-07 12029 0.511E-04 0.101E-03
first order change of Fermi-energy 5.882669001255891E-003
force on displaced ion 153 direction 2 : -12.302 -17.470 12.075
Born effective charge ion 153 direction 2 : -0.064 0.078 0.062
Linear response progress:
Degree of freedom: 459/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146692874085E-01 -0.14669E-01 -0.10636E-02 16909 0.132E-01
RMM: 2 -0.121306886087E-01 0.25386E-02 -0.11564E-03 11187 0.343E-02 0.154E-01
RMM: 3 -0.106567079346E-01 0.14740E-02 -0.62467E-04 11215 0.188E-02 0.828E-02
RMM: 4 -0.931147925270E-02 0.13452E-02 -0.96338E-05 11404 0.823E-03 0.296E-02
RMM: 5 -0.855483108182E-02 0.75665E-03 -0.14033E-05 11591 0.330E-03 0.437E-03
RMM: 6 -0.853158165575E-02 0.23249E-04 -0.90388E-07 12027 0.955E-04 0.162E-03
RMM: 7 -0.853466963171E-02 -0.30880E-05 -0.15279E-07 11984 0.439E-04 0.875E-04
first order change of Fermi-energy -3.861530543913805E-003
force on displaced ion 153 direction 3 : 7.975 12.075 -12.270
Born effective charge ion 153 direction 3 : 0.076 0.089 0.113
Linear response progress:
Degree of freedom: 460/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121627739385E-01 -0.12163E-01 -0.92312E-03 15996 0.112E-01
RMM: 2 -0.106892082952E-01 0.14736E-02 -0.93479E-04 11398 0.274E-02 0.123E-01
RMM: 3 -0.967106614141E-02 0.10181E-02 -0.33222E-04 11215 0.139E-02 0.676E-02
RMM: 4 -0.859750476743E-02 0.10736E-02 -0.70584E-05 11375 0.691E-03 0.218E-02
RMM: 5 -0.809011692403E-02 0.50739E-03 -0.79169E-06 11604 0.256E-03 0.334E-03
RMM: 6 -0.808380838639E-02 0.63085E-05 -0.58685E-07 11994 0.773E-04 0.142E-03
first order change of Fermi-energy -5.362865140379203E-003
force on displaced ion 154 direction 1 : -9.101 4.220 -7.993
Born effective charge ion 154 direction 1 : 0.091 0.059 -0.074
Linear response progress:
Degree of freedom: 461/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.137702614730E-01 -0.13770E-01 -0.13888E-02 16378 0.119E-01
RMM: 2 -0.110210759952E-01 0.27492E-02 -0.12944E-03 11443 0.317E-02 0.137E-01
RMM: 3 -0.978393947031E-02 0.12371E-02 -0.51788E-04 11492 0.170E-02 0.731E-02
RMM: 4 -0.871435392702E-02 0.10696E-02 -0.72939E-05 11640 0.717E-03 0.273E-02
RMM: 5 -0.807857566851E-02 0.63578E-03 -0.12098E-05 11612 0.311E-03 0.392E-03
RMM: 6 -0.806355193590E-02 0.15024E-04 -0.70901E-07 12057 0.873E-04 0.171E-03
RMM: 7 -0.806858492546E-02 -0.50330E-05 -0.20106E-07 12057 0.443E-04 0.947E-04
first order change of Fermi-energy 9.058621022628444E-003
force on displaced ion 154 direction 2 : 4.224 -10.364 9.667
Born effective charge ion 154 direction 2 : 0.088 0.138 0.180
Linear response progress:
Degree of freedom: 462/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.163917483421E-01 -0.16392E-01 -0.20215E-02 17997 0.131E-01
RMM: 2 -0.117833417715E-01 0.46084E-02 -0.16012E-03 11384 0.383E-02 0.164E-01
RMM: 3 -0.101140031859E-01 0.16693E-02 -0.98417E-04 11492 0.228E-02 0.837E-02
RMM: 4 -0.895780198784E-02 0.11562E-02 -0.10275E-04 11659 0.840E-03 0.343E-02
RMM: 5 -0.817272056929E-02 0.78508E-03 -0.19405E-05 11562 0.385E-03 0.488E-03
RMM: 6 -0.814189306278E-02 0.30828E-04 -0.10669E-06 12040 0.100E-03 0.200E-03
RMM: 7 -0.814502406591E-02 -0.31310E-05 -0.32711E-07 12065 0.527E-04 0.106E-03
first order change of Fermi-energy -6.897576855569021E-003
force on displaced ion 154 direction 3 : -7.996 9.665 -17.056
Born effective charge ion 154 direction 3 : -0.083 0.024 0.105
Linear response progress:
Degree of freedom: 463/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.144498233148E-01 -0.14450E-01 -0.13461E-02 16941 0.125E-01
RMM: 2 -0.116945011872E-01 0.27553E-02 -0.12005E-03 11378 0.337E-02 0.151E-01
RMM: 3 -0.102365549706E-01 0.14579E-02 -0.71371E-04 11139 0.199E-02 0.795E-02
RMM: 4 -0.908276177084E-02 0.11538E-02 -0.82622E-05 11348 0.772E-03 0.316E-02
RMM: 5 -0.830396696998E-02 0.77879E-03 -0.17194E-05 11615 0.365E-03 0.451E-03
RMM: 6 -0.827897890821E-02 0.24988E-04 -0.93923E-07 12029 0.959E-04 0.185E-03
RMM: 7 -0.828307997409E-02 -0.41011E-05 -0.25497E-07 12055 0.489E-04 0.101E-03
first order change of Fermi-energy -2.513868754117077E-003
force on displaced ion 155 direction 1 : -12.293 -10.746 6.292
Born effective charge ion 155 direction 1 : 0.051 -0.175 0.084
Linear response progress:
Degree of freedom: 464/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.167866269473E-01 -0.16787E-01 -0.21354E-02 17866 0.133E-01
RMM: 2 -0.122453990158E-01 0.45412E-02 -0.15168E-03 11192 0.376E-02 0.170E-01
RMM: 3 -0.104631517522E-01 0.17822E-02 -0.10359E-03 11379 0.238E-02 0.872E-02
RMM: 4 -0.924478992083E-02 0.12184E-02 -0.93591E-05 11562 0.833E-03 0.367E-02
RMM: 5 -0.834241586590E-02 0.90237E-03 -0.21076E-05 11570 0.404E-03 0.518E-03
RMM: 6 -0.830504733594E-02 0.37369E-04 -0.11363E-06 12019 0.107E-03 0.215E-03
RMM: 7 -0.830508270170E-02 -0.35366E-07 -0.38886E-07 12074 0.549E-04 0.118E-03
first order change of Fermi-energy 8.823927237777696E-005
force on displaced ion 155 direction 2 : -10.746 -16.584 10.257
Born effective charge ion 155 direction 2 : -0.131 0.087 0.068
Linear response progress:
Degree of freedom: 465/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.135370279803E-01 -0.13537E-01 -0.10364E-02 16344 0.122E-01
RMM: 2 -0.114131755262E-01 0.21239E-02 -0.12376E-03 11374 0.321E-02 0.141E-01
RMM: 3 -0.101182488989E-01 0.12949E-02 -0.53418E-04 11174 0.175E-02 0.758E-02
RMM: 4 -0.897186188568E-02 0.11464E-02 -0.79162E-05 11394 0.746E-03 0.280E-02
RMM: 5 -0.829000999144E-02 0.68185E-03 -0.12868E-05 11581 0.316E-03 0.409E-03
RMM: 6 -0.827121844823E-02 0.18792E-04 -0.80122E-07 12001 0.883E-04 0.162E-03
RMM: 7 -0.827634352272E-02 -0.51251E-05 -0.17319E-07 11922 0.434E-04 0.848E-04
first order change of Fermi-energy 2.594703691416456E-003
force on displaced ion 155 direction 3 : 6.293 10.258 -10.515
Born effective charge ion 155 direction 3 : 0.043 0.122 0.121
Linear response progress:
Degree of freedom: 466/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.146482848012E-01 -0.14648E-01 -0.11653E-02 17074 0.114E-01
RMM: 2 -0.117910097793E-01 0.28573E-02 -0.13258E-03 11443 0.315E-02 0.157E-01
RMM: 3 -0.103470576324E-01 0.14440E-02 -0.71494E-04 11218 0.191E-02 0.830E-02
RMM: 4 -0.913939170923E-02 0.12077E-02 -0.96279E-05 11418 0.773E-03 0.312E-02
RMM: 5 -0.840382989717E-02 0.73556E-03 -0.16522E-05 11608 0.331E-03 0.454E-03
RMM: 6 -0.839161189884E-02 0.12218E-04 -0.10014E-06 11955 0.100E-03 0.180E-03
RMM: 7 -0.839740533591E-02 -0.57934E-05 -0.38586E-07 11954 0.471E-04 0.978E-04
first order change of Fermi-energy 2.819468287407201E-003
force on displaced ion 156 direction 1 : -13.565 6.988 -12.823
Born effective charge ion 156 direction 1 : 0.034 0.051 -0.130
Linear response progress:
Degree of freedom: 467/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.134641123264E-01 -0.13464E-01 -0.85147E-03 16445 0.111E-01
RMM: 2 -0.116033587466E-01 0.18608E-02 -0.10966E-03 11358 0.286E-02 0.144E-01
RMM: 3 -0.103402010533E-01 0.12632E-02 -0.46920E-04 11241 0.158E-02 0.783E-02
RMM: 4 -0.906096742850E-02 0.12792E-02 -0.89578E-05 11431 0.734E-03 0.257E-02
RMM: 5 -0.843512559449E-02 0.62584E-03 -0.10112E-05 11618 0.265E-03 0.404E-03
RMM: 6 -0.842280608738E-02 0.12320E-04 -0.91176E-07 11941 0.906E-04 0.156E-03
RMM: 7 -0.842743781990E-02 -0.46317E-05 -0.23991E-07 11936 0.425E-04 0.884E-04
first order change of Fermi-energy 4.226987223066025E-003
force on displaced ion 156 direction 2 : 6.990 -9.737 11.247
Born effective charge ion 156 direction 2 : 0.033 0.176 0.060
Linear response progress:
Degree of freedom: 468/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.170713861224E-01 -0.17071E-01 -0.18004E-02 17768 0.121E-01
RMM: 2 -0.124999613301E-01 0.45714E-02 -0.15296E-03 11410 0.336E-02 0.180E-01
RMM: 3 -0.106234304889E-01 0.18765E-02 -0.11914E-03 11314 0.240E-02 0.926E-02
RMM: 4 -0.931333766317E-02 0.13101E-02 -0.11957E-04 11417 0.858E-03 0.373E-02
RMM: 5 -0.843055757258E-02 0.88278E-03 -0.23705E-05 11558 0.390E-03 0.531E-03
RMM: 6 -0.840729291450E-02 0.23265E-04 -0.13853E-06 11941 0.114E-03 0.209E-03
RMM: 7 -0.841194506177E-02 -0.46521E-05 -0.39837E-07 11971 0.539E-04 0.106E-03
first order change of Fermi-energy 5.741713123486036E-003
force on displaced ion 156 direction 3 : -12.822 11.245 -19.385
Born effective charge ion 156 direction 3 : -0.054 0.117 0.044
Linear response progress:
Degree of freedom: 469/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119682724671E-01 -0.11968E-01 -0.10305E-02 15190 0.114E-01
RMM: 2 -0.109731665559E-01 0.99511E-03 -0.89051E-04 11502 0.267E-02 0.126E-01
RMM: 3 -0.100097946279E-01 0.96337E-03 -0.20075E-04 11444 0.119E-02 0.708E-02
RMM: 4 -0.870042961656E-02 0.13094E-02 -0.84386E-05 11399 0.810E-03 0.170E-02
RMM: 5 -0.835082237020E-02 0.34961E-03 -0.75694E-06 11857 0.269E-03 0.616E-03
RMM: 6 -0.832978563803E-02 0.21037E-04 -0.13782E-06 11769 0.115E-03 0.264E-03
RMM: 7 -0.833394317225E-02 -0.41575E-05 -0.52416E-07 11826 0.728E-04 0.743E-04
first order change of Fermi-energy -3.105924942903293E-004
force on displaced ion 157 direction 1 : -4.845 -4.057 -5.871
Born effective charge ion 157 direction 1 : 0.192 0.039 0.046
Linear response progress:
Degree of freedom: 470/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.129347224162E-01 -0.12935E-01 -0.86362E-03 16385 0.120E-01
RMM: 2 -0.112188832446E-01 0.17158E-02 -0.11085E-03 11585 0.313E-02 0.139E-01
RMM: 3 -0.100954985988E-01 0.11234E-02 -0.38539E-04 11441 0.157E-02 0.762E-02
RMM: 4 -0.895106852261E-02 0.11444E-02 -0.71902E-05 11563 0.770E-03 0.257E-02
RMM: 5 -0.835400105384E-02 0.59707E-03 -0.12382E-05 11762 0.339E-03 0.582E-03
RMM: 6 -0.833866528300E-02 0.15336E-04 -0.14055E-06 11994 0.123E-03 0.286E-03
RMM: 7 -0.834330245231E-02 -0.46372E-05 -0.47275E-07 11766 0.747E-04 0.850E-04
first order change of Fermi-energy -1.441955825809416E-003
force on displaced ion 157 direction 2 : -4.057 -8.337 -11.395
Born effective charge ion 157 direction 2 : -0.044 0.168 0.024
Linear response progress:
Degree of freedom: 471/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.203724827402E-01 -0.20372E-01 -0.25952E-02 18613 0.145E-01
RMM: 2 -0.124652697455E-01 0.79072E-02 -0.25888E-03 11481 0.468E-02 0.194E-01
RMM: 3 -0.105127875600E-01 0.19525E-02 -0.16374E-03 11514 0.302E-02 0.989E-02
RMM: 4 -0.951886691527E-02 0.99392E-03 -0.10451E-04 11642 0.959E-03 0.468E-02
RMM: 5 -0.853907898854E-02 0.97979E-03 -0.49784E-05 11584 0.624E-03 0.844E-03
RMM: 6 -0.850830210915E-02 0.30777E-04 -0.29549E-06 11954 0.177E-03 0.400E-03
RMM: 7 -0.851740846583E-02 -0.91064E-05 -0.67703E-07 11697 0.942E-04 0.129E-03
first order change of Fermi-energy 4.001862725688810E-003
force on displaced ion 157 direction 3 : -5.870 -11.394 -29.586
Born effective charge ion 157 direction 3 : -0.011 0.011 0.199
Linear response progress:
Degree of freedom: 472/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116282628960E-01 -0.11628E-01 -0.11206E-02 15581 0.109E-01
RMM: 2 -0.103240492314E-01 0.13042E-02 -0.80651E-04 11593 0.258E-02 0.113E-01
RMM: 3 -0.944283742613E-02 0.88121E-03 -0.20054E-04 11605 0.116E-02 0.631E-02
RMM: 4 -0.837030169984E-02 0.10725E-02 -0.59764E-05 11593 0.670E-03 0.175E-02
RMM: 5 -0.797045821485E-02 0.39984E-03 -0.56133E-06 11884 0.231E-03 0.389E-03
RMM: 6 -0.796662053524E-02 0.38377E-05 -0.74098E-07 12037 0.844E-04 0.214E-03
first order change of Fermi-energy 2.466574888670969E-004
force on displaced ion 158 direction 1 : -6.976 -2.239 -6.316
Born effective charge ion 158 direction 1 : 0.103 -0.035 -0.025
Linear response progress:
Degree of freedom: 473/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108418740496E-01 -0.10842E-01 -0.90614E-03 14699 0.108E-01
RMM: 2 -0.102699306034E-01 0.57194E-03 -0.59913E-04 11606 0.227E-02 0.106E-01
RMM: 3 -0.944798794811E-02 0.82194E-03 -0.96483E-05 11586 0.862E-03 0.607E-02
RMM: 4 -0.813662356475E-02 0.13114E-02 -0.66391E-05 11537 0.697E-03 0.952E-03
RMM: 5 -0.796237681706E-02 0.17425E-03 -0.21118E-06 11985 0.152E-03 0.330E-03
RMM: 6 -0.796075720899E-02 0.16196E-05 -0.54411E-07 12101 0.722E-04 0.175E-03
first order change of Fermi-energy 1.207157715341634E-002
force on displaced ion 158 direction 2 : -2.239 -4.588 -3.084
Born effective charge ion 158 direction 2 : -0.100 0.095 0.040
Linear response progress:
Degree of freedom: 474/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.202934559370E-01 -0.20293E-01 -0.35271E-02 18630 0.142E-01
RMM: 2 -0.123571529699E-01 0.79363E-02 -0.20794E-03 11528 0.451E-02 0.185E-01
RMM: 3 -0.102557317808E-01 0.21014E-02 -0.13640E-03 11680 0.276E-02 0.923E-02
RMM: 4 -0.908776272666E-02 0.11680E-02 -0.10239E-04 11978 0.940E-03 0.418E-02
RMM: 5 -0.814917235642E-02 0.93859E-03 -0.36680E-05 11836 0.550E-03 0.954E-03
RMM: 6 -0.808260446542E-02 0.66568E-04 -0.39321E-06 12076 0.179E-03 0.352E-03
RMM: 7 -0.807913150665E-02 0.34730E-05 -0.62022E-07 11947 0.767E-04 0.134E-03
first order change of Fermi-energy 1.534485774279393E-003
force on displaced ion 158 direction 3 : -6.316 -3.081 -23.482
Born effective charge ion 158 direction 3 : -0.039 -0.009 0.024
Linear response progress:
Degree of freedom: 475/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160953626091E-01 -0.16095E-01 -0.95452E-03 17191 0.142E-01
RMM: 2 -0.130555137691E-01 0.30398E-02 -0.13721E-03 11371 0.382E-02 0.171E-01
RMM: 3 -0.113360752887E-01 0.17194E-02 -0.79029E-04 11353 0.218E-02 0.906E-02
RMM: 4 -0.992300413314E-02 0.14131E-02 -0.97965E-05 11509 0.896E-03 0.351E-02
RMM: 5 -0.901820566173E-02 0.90480E-03 -0.23263E-05 11644 0.454E-03 0.780E-03
RMM: 6 -0.897543924031E-02 0.42766E-04 -0.32500E-06 11907 0.152E-03 0.333E-03
RMM: 7 -0.896627299845E-02 0.91662E-05 -0.58118E-07 11731 0.761E-04 0.929E-04
first order change of Fermi-energy -3.614411993857480E-003
force on displaced ion 159 direction 1 : -14.934 -8.640 16.733
Born effective charge ion 159 direction 1 : 0.157 -0.024 0.011
Linear response progress:
Degree of freedom: 476/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.138861540605E-01 -0.13886E-01 -0.72498E-03 15487 0.131E-01
RMM: 2 -0.124604553197E-01 0.14257E-02 -0.97411E-04 11275 0.312E-02 0.148E-01
RMM: 3 -0.110793061096E-01 0.13811E-02 -0.34621E-04 11282 0.153E-02 0.817E-02
RMM: 4 -0.950421374917E-02 0.15751E-02 -0.88905E-05 11414 0.855E-03 0.231E-02
RMM: 5 -0.890163684095E-02 0.60258E-03 -0.87786E-06 11892 0.301E-03 0.565E-03
RMM: 6 -0.887853946259E-02 0.23097E-04 -0.13027E-06 12122 0.114E-03 0.283E-03
RMM: 7 -0.887209336824E-02 0.64461E-05 -0.47112E-07 11892 0.691E-04 0.751E-04
first order change of Fermi-energy -2.714283238702819E-003
force on displaced ion 159 direction 2 : -8.638 -6.551 9.317
Born effective charge ion 159 direction 2 : -0.079 0.098 0.040
Linear response progress:
Degree of freedom: 477/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.197596900456E-01 -0.19760E-01 -0.19486E-02 17892 0.151E-01
RMM: 2 -0.138626651402E-01 0.58970E-02 -0.18836E-03 11239 0.451E-02 0.202E-01
RMM: 3 -0.115635530621E-01 0.22991E-02 -0.15148E-03 11397 0.295E-02 0.104E-01
RMM: 4 -0.101634745575E-01 0.14001E-02 -0.11386E-04 11624 0.983E-03 0.456E-02
RMM: 5 -0.902880955105E-02 0.11347E-02 -0.39093E-05 11595 0.584E-03 0.887E-03
RMM: 6 -0.897807638433E-02 0.50733E-04 -0.38370E-06 12003 0.176E-03 0.387E-03
RMM: 7 -0.896811358827E-02 0.99628E-05 -0.59205E-07 11782 0.816E-04 0.110E-03
first order change of Fermi-energy -3.322781102765848E-003
force on displaced ion 159 direction 3 : 16.732 9.318 -27.342
Born effective charge ion 159 direction 3 : 0.073 0.062 0.033
Linear response progress:
Degree of freedom: 478/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.183100920333E-01 -0.18310E-01 -0.21572E-02 17982 0.146E-01
RMM: 2 -0.126030822854E-01 0.57070E-02 -0.19149E-03 11534 0.441E-02 0.183E-01
RMM: 3 -0.107297762570E-01 0.18733E-02 -0.13035E-03 11502 0.280E-02 0.946E-02
RMM: 4 -0.970371405555E-02 0.10261E-02 -0.10044E-04 11628 0.100E-02 0.458E-02
RMM: 5 -0.871407825404E-02 0.98964E-03 -0.51926E-05 11597 0.679E-03 0.129E-02
RMM: 6 -0.860200403058E-02 0.11207E-03 -0.67101E-06 11850 0.244E-03 0.395E-03
RMM: 7 -0.860299126370E-02 -0.98723E-06 -0.90767E-07 11762 0.952E-04 0.167E-03
first order change of Fermi-energy 7.832451697631360E-003
force on displaced ion 160 direction 1 : -22.485 6.843 -14.903
Born effective charge ion 160 direction 1 : 0.114 -0.028 -0.034
Linear response progress:
Degree of freedom: 479/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128367626078E-01 -0.12837E-01 -0.81812E-03 15494 0.127E-01
RMM: 2 -0.114734060116E-01 0.13634E-02 -0.10012E-03 11445 0.305E-02 0.136E-01
RMM: 3 -0.103271373970E-01 0.11463E-02 -0.29434E-04 11473 0.144E-02 0.754E-02
RMM: 4 -0.906289815954E-02 0.12642E-02 -0.68544E-05 11496 0.778E-03 0.237E-02
RMM: 5 -0.847739679576E-02 0.58550E-03 -0.11580E-05 11886 0.337E-03 0.535E-03
RMM: 6 -0.846122020876E-02 0.16177E-04 -0.12254E-06 12072 0.110E-03 0.275E-03
RMM: 7 -0.846436618575E-02 -0.31460E-05 -0.51556E-07 11784 0.744E-04 0.822E-04
first order change of Fermi-energy -1.997637044509615E-002
force on displaced ion 160 direction 2 : 6.846 -6.035 7.290
Born effective charge ion 160 direction 2 : 0.023 0.154 0.032
Linear response progress:
Degree of freedom: 480/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156419943470E-01 -0.15642E-01 -0.14597E-02 17323 0.138E-01
RMM: 2 -0.120866273099E-01 0.35554E-02 -0.14535E-03 11458 0.386E-02 0.166E-01
RMM: 3 -0.105105789270E-01 0.15760E-02 -0.89500E-04 11470 0.234E-02 0.878E-02
RMM: 4 -0.946223034458E-02 0.10483E-02 -0.81091E-05 11541 0.892E-03 0.394E-02
RMM: 5 -0.856176402196E-02 0.90047E-03 -0.33964E-05 11569 0.566E-03 0.899E-03
RMM: 6 -0.850198655730E-02 0.59777E-04 -0.32511E-06 11953 0.178E-03 0.366E-03
RMM: 7 -0.850358338894E-02 -0.15968E-05 -0.77508E-07 11726 0.927E-04 0.131E-03
first order change of Fermi-energy -1.389250520728025E-002
force on displaced ion 160 direction 3 : -14.903 7.288 -15.183
Born effective charge ion 160 direction 3 : -0.044 0.044 0.078
Linear response progress:
Degree of freedom: 481/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119601054578E-01 -0.11960E-01 -0.15945E-02 14777 0.114E-01
RMM: 2 -0.106733546108E-01 0.12868E-02 -0.88550E-04 11569 0.255E-02 0.108E-01
RMM: 3 -0.983398548567E-02 0.83937E-03 -0.97911E-05 11390 0.894E-03 0.628E-02
RMM: 4 -0.840620782578E-02 0.14278E-02 -0.81756E-05 11352 0.796E-03 0.861E-03
RMM: 5 -0.825248212661E-02 0.15373E-03 -0.23846E-06 11915 0.171E-03 0.346E-03
RMM: 6 -0.825513231267E-02 -0.26502E-05 -0.47884E-07 11982 0.729E-04 0.193E-03
first order change of Fermi-energy -3.780407367348637E-003
force on displaced ion 161 direction 1 : -5.790 -2.573 1.158
Born effective charge ion 161 direction 1 : 0.154 -0.001 0.046
Linear response progress:
Degree of freedom: 482/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160702901655E-01 -0.16070E-01 -0.17882E-02 17966 0.140E-01
RMM: 2 -0.119720146869E-01 0.40983E-02 -0.14267E-03 11432 0.385E-02 0.167E-01
RMM: 3 -0.102568874627E-01 0.17151E-02 -0.92857E-04 11497 0.241E-02 0.864E-02
RMM: 4 -0.909419149790E-02 0.11627E-02 -0.84276E-05 11678 0.881E-03 0.369E-02
RMM: 5 -0.822599573486E-02 0.86820E-03 -0.28086E-05 11651 0.517E-03 0.880E-03
RMM: 6 -0.817629531426E-02 0.49700E-04 -0.30564E-06 12015 0.174E-03 0.333E-03
RMM: 7 -0.817764970999E-02 -0.13544E-05 -0.55204E-07 11783 0.802E-04 0.108E-03
first order change of Fermi-energy 9.815615114461274E-003
force on displaced ion 161 direction 2 : -2.573 -15.689 13.459
Born effective charge ion 161 direction 2 : -0.077 0.054 0.146
Linear response progress:
Degree of freedom: 483/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166110622004E-01 -0.16611E-01 -0.17794E-02 18133 0.144E-01
RMM: 2 -0.121671882086E-01 0.44439E-02 -0.15872E-03 11488 0.411E-02 0.168E-01
RMM: 3 -0.104387586242E-01 0.17284E-02 -0.96073E-04 11529 0.246E-02 0.866E-02
RMM: 4 -0.925731528351E-02 0.11814E-02 -0.90574E-05 11733 0.901E-03 0.369E-02
RMM: 5 -0.838279925094E-02 0.87452E-03 -0.27935E-05 11717 0.515E-03 0.886E-03
RMM: 6 -0.833091526923E-02 0.51884E-04 -0.32777E-06 11971 0.181E-03 0.339E-03
RMM: 7 -0.832526828514E-02 0.56470E-05 -0.57427E-07 11797 0.804E-04 0.106E-03
first order change of Fermi-energy 1.380957028096486E-002
force on displaced ion 161 direction 3 : 1.155 13.460 -17.445
Born effective charge ion 161 direction 3 : 0.015 0.074 0.114
Linear response progress:
Degree of freedom: 484/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.148625460643E-01 -0.14863E-01 -0.15920E-02 17562 0.129E-01
RMM: 2 -0.110444479590E-01 0.38181E-02 -0.14683E-03 11541 0.369E-02 0.146E-01
RMM: 3 -0.967091818744E-02 0.13735E-02 -0.72404E-04 11513 0.213E-02 0.757E-02
RMM: 4 -0.871198781211E-02 0.95893E-03 -0.73323E-05 11727 0.799E-03 0.320E-02
RMM: 5 -0.800587298947E-02 0.70611E-03 -0.19819E-05 11694 0.419E-03 0.522E-03
RMM: 6 -0.798553245676E-02 0.20341E-04 -0.13372E-06 12106 0.119E-03 0.288E-03
RMM: 7 -0.798753793636E-02 -0.20055E-05 -0.33436E-07 11862 0.644E-04 0.968E-04
first order change of Fermi-energy 2.468856220827487E-003
force on displaced ion 162 direction 1 : -14.225 0.978 -9.728
Born effective charge ion 162 direction 1 : 0.030 -0.002 -0.073
Linear response progress:
Degree of freedom: 485/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105638689062E-01 -0.10564E-01 -0.99703E-03 14535 0.110E-01
RMM: 2 -0.100794878001E-01 0.48438E-03 -0.54336E-04 11567 0.228E-02 0.102E-01
RMM: 3 -0.928639930063E-02 0.79309E-03 -0.86398E-05 11468 0.867E-03 0.584E-02
RMM: 4 -0.800063426171E-02 0.12858E-02 -0.70836E-05 11447 0.770E-03 0.948E-03
RMM: 5 -0.788012742616E-02 0.12051E-03 -0.40599E-06 12053 0.202E-03 0.484E-03
RMM: 6 -0.786407981053E-02 0.16048E-04 -0.84660E-07 12047 0.932E-04 0.189E-03
RMM: 7 -0.786921255338E-02 -0.51327E-05 -0.30584E-07 11850 0.551E-04 0.606E-04
first order change of Fermi-energy -2.411689713379683E-002
force on displaced ion 162 direction 2 : 0.978 -4.572 2.518
Born effective charge ion 162 direction 2 : -0.053 0.113 -0.074
Linear response progress:
Degree of freedom: 486/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.152159606120E-01 -0.15216E-01 -0.15074E-02 17636 0.134E-01
RMM: 2 -0.111712273542E-01 0.40447E-02 -0.15386E-03 11579 0.384E-02 0.144E-01
RMM: 3 -0.982192078136E-02 0.13493E-02 -0.66737E-04 11538 0.206E-02 0.755E-02
RMM: 4 -0.882749453364E-02 0.99443E-03 -0.76192E-05 11735 0.827E-03 0.317E-02
RMM: 5 -0.814166845475E-02 0.68583E-03 -0.21495E-05 11719 0.445E-03 0.826E-03
RMM: 6 -0.808674563665E-02 0.54923E-04 -0.28554E-06 12013 0.161E-03 0.292E-03
RMM: 7 -0.808299735018E-02 0.37483E-05 -0.37439E-07 11916 0.668E-04 0.114E-03
first order change of Fermi-energy -8.143308723362885E-003
force on displaced ion 162 direction 3 : -9.728 2.518 -15.121
Born effective charge ion 162 direction 3 : -0.088 0.014 0.242
Linear response progress:
Degree of freedom: 487/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.203109773705E-01 -0.20311E-01 -0.29426E-02 18621 0.162E-01
RMM: 2 -0.123510280035E-01 0.79599E-02 -0.23590E-03 11444 0.513E-02 0.184E-01
RMM: 3 -0.103256498864E-01 0.20254E-02 -0.14875E-03 11418 0.302E-02 0.930E-02
RMM: 4 -0.919344898378E-02 0.11322E-02 -0.11930E-04 11546 0.101E-02 0.419E-02
RMM: 5 -0.826880365331E-02 0.92465E-03 -0.33882E-05 11461 0.546E-03 0.666E-03
RMM: 6 -0.822065515665E-02 0.48148E-04 -0.20273E-06 11979 0.156E-03 0.339E-03
RMM: 7 -0.821857533169E-02 0.20798E-05 -0.42640E-07 11982 0.725E-04 0.131E-03
first order change of Fermi-energy 1.060690476514248E-002
force on displaced ion 163 direction 1 : -24.988 4.730 -0.932
Born effective charge ion 163 direction 1 : 0.045 -0.002 0.064
Linear response progress:
Degree of freedom: 488/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108308012674E-01 -0.10831E-01 -0.73936E-03 14221 0.121E-01
RMM: 2 -0.102636110422E-01 0.56719E-03 -0.71104E-04 11470 0.254E-02 0.107E-01
RMM: 3 -0.943982309052E-02 0.82379E-03 -0.12711E-04 11277 0.102E-02 0.612E-02
RMM: 4 -0.821753896982E-02 0.12223E-02 -0.61821E-05 11422 0.733E-03 0.121E-02
RMM: 5 -0.796762761847E-02 0.24991E-03 -0.34965E-06 11837 0.190E-03 0.396E-03
RMM: 6 -0.796033472523E-02 0.72929E-05 -0.73071E-07 12120 0.874E-04 0.207E-03
first order change of Fermi-energy 8.053530378759888E-003
force on displaced ion 163 direction 2 : 4.732 -4.440 0.944
Born effective charge ion 163 direction 2 : -0.038 0.186 -0.078
Linear response progress:
Degree of freedom: 489/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112633189816E-01 -0.11263E-01 -0.15770E-02 14653 0.114E-01
RMM: 2 -0.101463802600E-01 0.11169E-02 -0.72914E-04 11453 0.243E-02 0.989E-02
RMM: 3 -0.938671298235E-02 0.75967E-03 -0.89415E-05 11343 0.868E-03 0.576E-02
RMM: 4 -0.813038621122E-02 0.12563E-02 -0.74341E-05 11414 0.771E-03 0.828E-03
RMM: 5 -0.798778104749E-02 0.14261E-03 -0.23319E-06 11909 0.169E-03 0.333E-03
RMM: 6 -0.799105212830E-02 -0.32711E-05 -0.53087E-07 12035 0.733E-04 0.183E-03
first order change of Fermi-energy 1.301050592481534E-002
force on displaced ion 163 direction 3 : -0.934 0.943 -5.761
Born effective charge ion 163 direction 3 : 0.006 0.089 0.148
Linear response progress:
Degree of freedom: 490/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119419305367E-01 -0.11942E-01 -0.13281E-02 15606 0.124E-01
RMM: 2 -0.102841689022E-01 0.16578E-02 -0.94624E-04 11629 0.303E-02 0.116E-01
RMM: 3 -0.929965154954E-02 0.98452E-03 -0.34861E-04 11512 0.156E-02 0.633E-02
RMM: 4 -0.840714832246E-02 0.89250E-03 -0.54837E-05 11546 0.701E-03 0.240E-02
RMM: 5 -0.787327666935E-02 0.53387E-03 -0.13444E-05 11621 0.348E-03 0.634E-03
RMM: 6 -0.784485145779E-02 0.28425E-04 -0.16943E-06 11989 0.126E-03 0.252E-03
RMM: 7 -0.784852378951E-02 -0.36723E-05 -0.36157E-07 11812 0.638E-04 0.837E-04
first order change of Fermi-energy 3.945356010548462E-003
force on displaced ion 164 direction 1 : -9.086 3.920 -5.477
Born effective charge ion 164 direction 1 : 0.164 0.042 -0.034
Linear response progress:
Degree of freedom: 491/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121641955777E-01 -0.12164E-01 -0.93208E-03 15789 0.130E-01
RMM: 2 -0.105004129942E-01 0.16638E-02 -0.95697E-04 11617 0.314E-02 0.121E-01
RMM: 3 -0.946994306543E-02 0.10305E-02 -0.34803E-04 11333 0.155E-02 0.659E-02
RMM: 4 -0.846732948686E-02 0.10026E-02 -0.54548E-05 11461 0.693E-03 0.234E-02
RMM: 5 -0.789781435036E-02 0.56952E-03 -0.94646E-06 11660 0.302E-03 0.406E-03
RMM: 6 -0.788729242810E-02 0.10522E-04 -0.94000E-07 12156 0.998E-04 0.228E-03
RMM: 7 -0.788690374829E-02 0.38868E-06 -0.30321E-07 11964 0.582E-04 0.764E-04
first order change of Fermi-energy 7.607321627878250E-003
force on displaced ion 164 direction 2 : 3.921 -7.974 7.090
Born effective charge ion 164 direction 2 : 0.027 0.146 0.062
Linear response progress:
Degree of freedom: 492/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.154188534011E-01 -0.15419E-01 -0.16527E-02 17947 0.143E-01
RMM: 2 -0.110271438072E-01 0.43917E-02 -0.15745E-03 11523 0.399E-02 0.149E-01
RMM: 3 -0.963457545539E-02 0.13926E-02 -0.84379E-04 11430 0.233E-02 0.768E-02
RMM: 4 -0.872932706743E-02 0.90525E-03 -0.73002E-05 11580 0.807E-03 0.335E-02
RMM: 5 -0.799822025687E-02 0.73111E-03 -0.22319E-05 11557 0.442E-03 0.476E-03
RMM: 6 -0.798538841752E-02 0.12832E-04 -0.11860E-06 12057 0.124E-03 0.242E-03
RMM: 7 -0.798841465313E-02 -0.30262E-05 -0.27093E-07 11951 0.589E-04 0.896E-04
first order change of Fermi-energy 5.824618319749675E-003
force on displaced ion 164 direction 3 : -5.479 7.091 -15.644
Born effective charge ion 164 direction 3 : -0.044 0.046 0.044
Linear response progress:
Degree of freedom: 493/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.186153072864E-01 -0.18615E-01 -0.21543E-02 18479 0.152E-01
RMM: 2 -0.119309066688E-01 0.66844E-02 -0.20906E-03 11354 0.453E-02 0.177E-01
RMM: 3 -0.101152183508E-01 0.18157E-02 -0.13373E-03 11231 0.284E-02 0.896E-02
RMM: 4 -0.910931957004E-02 0.10059E-02 -0.95235E-05 11462 0.907E-03 0.411E-02
RMM: 5 -0.820737519484E-02 0.90194E-03 -0.34348E-05 11498 0.527E-03 0.546E-03
RMM: 6 -0.818304546197E-02 0.24330E-04 -0.18044E-06 12036 0.126E-03 0.245E-03
RMM: 7 -0.818812048430E-02 -0.50750E-05 -0.75877E-07 12002 0.620E-04 0.121E-03
first order change of Fermi-energy 2.309868405292459E-003
force on displaced ion 165 direction 1 : -23.214 7.994 0.012
Born effective charge ion 165 direction 1 : 0.053 0.129 -0.009
Linear response progress:
Degree of freedom: 494/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121237267727E-01 -0.12124E-01 -0.11734E-02 15303 0.122E-01
RMM: 2 -0.106987297084E-01 0.14250E-02 -0.97135E-04 11546 0.294E-02 0.127E-01
RMM: 3 -0.957795764144E-02 0.11208E-02 -0.38485E-04 11402 0.160E-02 0.685E-02
RMM: 4 -0.856103704571E-02 0.10169E-02 -0.55028E-05 11503 0.690E-03 0.249E-02
RMM: 5 -0.795592170383E-02 0.60512E-03 -0.87870E-06 11677 0.310E-03 0.411E-03
RMM: 6 -0.794521698401E-02 0.10705E-04 -0.50811E-07 12021 0.980E-04 0.180E-03
RMM: 7 -0.794640310630E-02 -0.11861E-05 0.12024E-06 12112 0.446E-04 0.788E-04
first order change of Fermi-energy 4.660698643532690E-003
force on displaced ion 165 direction 2 : 7.995 -6.840 1.165
Born effective charge ion 165 direction 2 : 0.077 0.193 -0.052
Linear response progress:
Degree of freedom: 495/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108383095066E-01 -0.10838E-01 -0.13448E-02 14415 0.112E-01
RMM: 2 -0.100082881756E-01 0.83002E-03 -0.74254E-04 11598 0.243E-02 0.100E-01
RMM: 3 -0.930494997184E-02 0.70334E-03 -0.78173E-05 11397 0.819E-03 0.587E-02
RMM: 4 -0.801009350135E-02 0.12949E-02 -0.79798E-05 11444 0.773E-03 0.688E-03
RMM: 5 -0.793908616777E-02 0.71007E-04 -0.22006E-06 11918 0.164E-03 0.348E-03
RMM: 6 -0.794429409915E-02 -0.52079E-05 -0.48227E-07 11969 0.715E-04 0.185E-03
first order change of Fermi-energy 7.231402340301951E-003
force on displaced ion 165 direction 3 : 0.011 1.164 -5.430
Born effective charge ion 165 direction 3 : -0.008 -0.012 0.177
Linear response progress:
Degree of freedom: 496/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119440536880E-01 -0.11944E-01 -0.14654E-02 15685 0.121E-01
RMM: 2 -0.102846765744E-01 0.16594E-02 -0.11116E-03 11421 0.295E-02 0.112E-01
RMM: 3 -0.946658698817E-02 0.81809E-03 -0.20773E-04 11293 0.127E-02 0.632E-02
RMM: 4 -0.842492299190E-02 0.10417E-02 -0.65300E-05 11386 0.746E-03 0.173E-02
RMM: 5 -0.804892147893E-02 0.37600E-03 -0.57220E-06 11784 0.244E-03 0.396E-03
RMM: 6 -0.804511833964E-02 0.38031E-05 -0.75068E-07 11983 0.920E-04 0.221E-03
first order change of Fermi-energy -2.615041545527275E-002
force on displaced ion 166 direction 1 : -8.066 4.778 -5.441
Born effective charge ion 166 direction 1 : 0.195 -0.025 0.028
Linear response progress:
Degree of freedom: 497/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.132694261451E-01 -0.13269E-01 -0.13036E-02 16615 0.132E-01
RMM: 2 -0.109242447679E-01 0.23452E-02 -0.10879E-03 11593 0.331E-02 0.137E-01
RMM: 3 -0.971979605512E-02 0.12044E-02 -0.49031E-04 11492 0.184E-02 0.732E-02
RMM: 4 -0.862043247398E-02 0.10994E-02 -0.78963E-05 11679 0.811E-03 0.259E-02
RMM: 5 -0.803515038595E-02 0.58528E-03 -0.10351E-05 11791 0.312E-03 0.450E-03
RMM: 6 -0.801518176567E-02 0.19969E-04 -0.10093E-06 12162 0.108E-03 0.238E-03
RMM: 7 -0.801638576079E-02 -0.12040E-05 -0.23914E-07 12005 0.520E-04 0.958E-04
first order change of Fermi-energy -1.103609714996345E-002
force on displaced ion 166 direction 2 : 4.781 -9.890 9.872
Born effective charge ion 166 direction 2 : 0.103 0.163 0.049
Linear response progress:
Degree of freedom: 498/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.172046512643E-01 -0.17205E-01 -0.24220E-02 18318 0.148E-01
RMM: 2 -0.115834737494E-01 0.56212E-02 -0.18884E-03 11328 0.437E-02 0.164E-01
RMM: 3 -0.998673994385E-02 0.15967E-02 -0.97293E-04 11424 0.252E-02 0.847E-02
RMM: 4 -0.886197043582E-02 0.11248E-02 -0.11534E-04 11683 0.960E-03 0.342E-02
RMM: 5 -0.813727737934E-02 0.72469E-03 -0.20988E-05 11705 0.422E-03 0.524E-03
RMM: 6 -0.810836033562E-02 0.28917E-04 -0.21242E-06 12081 0.125E-03 0.277E-03
RMM: 7 -0.811019196218E-02 -0.18316E-05 -0.97813E-07 11927 0.612E-04 0.109E-03
first order change of Fermi-energy 3.761288863846080E-003
force on displaced ion 166 direction 3 : -5.442 9.873 -18.776
Born effective charge ion 166 direction 3 : 0.019 0.101 0.097
Linear response progress:
Degree of freedom: 499/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.215685267014E-01 -0.21569E-01 -0.26690E-02 18723 0.180E-01
RMM: 2 -0.127958157312E-01 0.87727E-02 -0.26603E-03 11232 0.571E-02 0.193E-01
RMM: 3 -0.107190173671E-01 0.20768E-02 -0.15613E-03 11230 0.323E-02 0.977E-02
RMM: 4 -0.950602877699E-02 0.12130E-02 -0.13860E-04 11497 0.111E-02 0.429E-02
RMM: 5 -0.856762586885E-02 0.93840E-03 -0.34694E-05 11378 0.568E-03 0.694E-03
RMM: 6 -0.853429967698E-02 0.33326E-04 -0.22972E-06 12019 0.156E-03 0.381E-03
RMM: 7 -0.852898576107E-02 0.53139E-05 -0.59523E-07 11744 0.784E-04 0.120E-03
first order change of Fermi-energy 1.058356244221237E-002
force on displaced ion 167 direction 1 : -30.165 2.488 0.567
Born effective charge ion 167 direction 1 : 0.097 -0.137 0.032
Linear response progress:
Degree of freedom: 500/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120113522130E-01 -0.12011E-01 -0.13592E-02 14854 0.127E-01
RMM: 2 -0.106318011736E-01 0.13796E-02 -0.93829E-04 11351 0.288E-02 0.105E-01
RMM: 3 -0.983006956528E-02 0.80173E-03 -0.10832E-04 11366 0.993E-03 0.615E-02
RMM: 4 -0.851870462321E-02 0.13114E-02 -0.85407E-05 11353 0.883E-03 0.141E-02
RMM: 5 -0.835105764094E-02 0.16765E-03 -0.10287E-05 11790 0.290E-03 0.641E-03
RMM: 6 -0.832052913251E-02 0.30529E-04 -0.13392E-06 11548 0.122E-03 0.217E-03
RMM: 7 -0.832582395309E-02 -0.52948E-05 -0.35535E-07 11884 0.624E-04 0.885E-04
first order change of Fermi-energy -1.364130611245518E-002
force on displaced ion 167 direction 2 : 2.489 -6.019 -0.133
Born effective charge ion 167 direction 2 : -0.055 0.297 -0.150
Linear response progress:
Degree of freedom: 501/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106538724146E-01 -0.10654E-01 -0.44714E-03 13350 0.126E-01
RMM: 2 -0.106704317529E-01 -0.16559E-04 -0.76656E-04 11313 0.267E-02 0.113E-01
RMM: 3 -0.978296357836E-02 0.88747E-03 -0.86850E-05 11470 0.905E-03 0.652E-02
RMM: 4 -0.818610913568E-02 0.15969E-02 -0.90998E-05 11352 0.883E-03 0.781E-03
RMM: 5 -0.815369731368E-02 0.32412E-04 -0.33945E-06 12054 0.184E-03 0.495E-03
RMM: 6 -0.813833825784E-02 0.15359E-04 -0.13814E-06 11813 0.118E-03 0.111E-03
RMM: 7 -0.814191716289E-02 -0.35789E-05 -0.95803E-08 12140 0.320E-04 0.626E-04
first order change of Fermi-energy 2.281586851721196E-002
force on displaced ion 167 direction 3 : 0.567 -0.133 -2.808
Born effective charge ion 167 direction 3 : -0.056 0.036 0.150
Linear response progress:
Degree of freedom: 502/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142683225420E-01 -0.14268E-01 -0.16430E-02 16674 0.134E-01
RMM: 2 -0.113289385434E-01 0.29394E-02 -0.13371E-03 11491 0.365E-02 0.141E-01
RMM: 3 -0.100007808666E-01 0.13282E-02 -0.60649E-04 11564 0.207E-02 0.751E-02
RMM: 4 -0.892109320447E-02 0.10797E-02 -0.77655E-05 11718 0.819E-03 0.293E-02
RMM: 5 -0.822019776514E-02 0.70090E-03 -0.14684E-05 11718 0.359E-03 0.430E-03
RMM: 6 -0.819456059236E-02 0.25637E-04 -0.89731E-07 12085 0.101E-03 0.164E-03
RMM: 7 -0.819796016927E-02 -0.33996E-05 -0.16484E-07 11900 0.440E-04 0.927E-04
first order change of Fermi-energy -1.179050894205558E-002
force on displaced ion 168 direction 1 : -12.690 -9.541 -4.932
Born effective charge ion 168 direction 1 : 0.063 -0.073 -0.032
Linear response progress:
Degree of freedom: 503/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.166147966363E-01 -0.16615E-01 -0.20295E-02 17660 0.148E-01
RMM: 2 -0.121151190878E-01 0.44997E-02 -0.15590E-03 11548 0.422E-02 0.167E-01
RMM: 3 -0.103321059402E-01 0.17830E-02 -0.10446E-03 11506 0.264E-02 0.853E-02
RMM: 4 -0.914653134970E-02 0.11856E-02 -0.98924E-05 11739 0.928E-03 0.361E-02
RMM: 5 -0.827373249892E-02 0.87280E-03 -0.23176E-05 11658 0.446E-03 0.502E-03
RMM: 6 -0.823495304814E-02 0.38779E-04 -0.10047E-06 12108 0.116E-03 0.197E-03
RMM: 7 -0.823695059541E-02 -0.19975E-05 -0.13322E-07 12048 0.520E-04 0.105E-03
first order change of Fermi-energy -1.518801902083977E-002
force on displaced ion 168 direction 2 : -9.541 -18.001 -6.980
Born effective charge ion 168 direction 2 : -0.020 -0.049 -0.025
Linear response progress:
Degree of freedom: 504/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122964774840E-01 -0.12296E-01 -0.75724E-03 15364 0.132E-01
RMM: 2 -0.109612089768E-01 0.13353E-02 -0.91114E-04 11372 0.308E-02 0.127E-01
RMM: 3 -0.984026468234E-02 0.11209E-02 -0.30284E-04 11565 0.150E-02 0.694E-02
RMM: 4 -0.865000828017E-02 0.11903E-02 -0.60819E-05 11634 0.748E-03 0.218E-02
RMM: 5 -0.810711043438E-02 0.54290E-03 -0.67887E-06 11892 0.274E-03 0.390E-03
RMM: 6 -0.809704046713E-02 0.10070E-04 -0.30723E-07 12201 0.990E-04 0.222E-03
RMM: 7 -0.809796023510E-02 -0.91977E-06 0.63462E-07 12100 0.505E-04 0.836E-04
first order change of Fermi-energy 1.555403634513342E-002
force on displaced ion 168 direction 3 : -4.932 -6.980 -6.262
Born effective charge ion 168 direction 3 : -0.081 -0.181 0.284
Linear response progress:
Degree of freedom: 505/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.207156512750E-01 -0.20716E-01 -0.37665E-02 18809 0.162E-01
RMM: 2 -0.124077253151E-01 0.83079E-02 -0.21642E-03 11554 0.524E-02 0.185E-01
RMM: 3 -0.102561107810E-01 0.21516E-02 -0.14203E-03 11479 0.309E-02 0.923E-02
RMM: 4 -0.896707082026E-02 0.12890E-02 -0.13437E-04 11820 0.107E-02 0.395E-02
RMM: 5 -0.806419654099E-02 0.90287E-03 -0.27042E-05 11579 0.504E-03 0.524E-03
RMM: 6 -0.801341941550E-02 0.50777E-04 -0.12542E-06 12114 0.117E-03 0.226E-03
RMM: 7 -0.801772076205E-02 -0.43013E-05 -0.35492E-07 12113 0.550E-04 0.122E-03
first order change of Fermi-energy 2.931569417541358E-003
force on displaced ion 169 direction 1 : -23.311 1.600 -2.073
Born effective charge ion 169 direction 1 : -0.086 0.054 0.011
Linear response progress:
Degree of freedom: 506/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112418348790E-01 -0.11242E-01 -0.16009E-02 14312 0.115E-01
RMM: 2 -0.100790247799E-01 0.11628E-02 -0.79917E-04 11578 0.253E-02 0.974E-02
RMM: 3 -0.930956870048E-02 0.76946E-03 -0.10233E-04 11464 0.940E-03 0.566E-02
RMM: 4 -0.809532507138E-02 0.12142E-02 -0.68603E-05 11431 0.752E-03 0.936E-03
RMM: 5 -0.790850774903E-02 0.18682E-03 -0.24946E-06 11856 0.170E-03 0.276E-03
RMM: 6 -0.791629681557E-02 -0.77891E-05 -0.46839E-07 12008 0.736E-04 0.141E-03
first order change of Fermi-energy -2.828158599099684E-003
force on displaced ion 169 direction 2 : 1.600 -6.269 -0.182
Born effective charge ion 169 direction 2 : 0.059 0.059 0.046
Linear response progress:
Degree of freedom: 507/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.104863000037E-01 -0.10486E-01 -0.64354E-03 13843 0.120E-01
RMM: 2 -0.102859153030E-01 0.20038E-03 -0.61111E-04 11591 0.243E-02 0.101E-01
RMM: 3 -0.943925689215E-02 0.84666E-03 -0.74821E-05 11578 0.827E-03 0.583E-02
RMM: 4 -0.797974131725E-02 0.14595E-02 -0.70037E-05 11584 0.776E-03 0.675E-03
RMM: 5 -0.790481787557E-02 0.74923E-04 -0.23369E-06 12175 0.160E-03 0.288E-03
RMM: 6 -0.790194946968E-02 0.28684E-05 -0.52295E-07 12267 0.696E-04 0.160E-03
first order change of Fermi-energy -2.849013714699700E-002
force on displaced ion 169 direction 3 : -2.074 -0.182 -3.779
Born effective charge ion 169 direction 3 : 0.022 0.002 0.285
Linear response progress:
Degree of freedom: 508/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.188208884259E-01 -0.18821E-01 -0.21989E-02 17858 0.165E-01
RMM: 2 -0.132064405698E-01 0.56144E-02 -0.21534E-03 11347 0.503E-02 0.190E-01
RMM: 3 -0.112253363615E-01 0.19811E-02 -0.12792E-03 11236 0.295E-02 0.989E-02
RMM: 4 -0.982795332986E-02 0.13974E-02 -0.14218E-04 11495 0.112E-02 0.403E-02
RMM: 5 -0.887657506506E-02 0.95138E-03 -0.27142E-05 11464 0.498E-03 0.588E-03
RMM: 6 -0.883943993043E-02 0.37135E-04 -0.16057E-06 12063 0.133E-03 0.303E-03
RMM: 7 -0.883925713225E-02 0.18280E-06 -0.40996E-07 11885 0.655E-04 0.124E-03
first order change of Fermi-energy 2.856509221160763E-004
force on displaced ion 170 direction 1 : -22.260 -19.496 -3.499
Born effective charge ion 170 direction 1 : 0.109 -0.072 -0.011
Linear response progress:
Degree of freedom: 509/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.184142791918E-01 -0.18414E-01 -0.12573E-02 18089 0.166E-01
RMM: 2 -0.132552592077E-01 0.51590E-02 -0.20334E-03 11183 0.489E-02 0.188E-01
RMM: 3 -0.113577827528E-01 0.18975E-02 -0.12351E-03 11037 0.289E-02 0.981E-02
RMM: 4 -0.999674960508E-02 0.13610E-02 -0.14291E-04 11352 0.110E-02 0.399E-02
RMM: 5 -0.907203395686E-02 0.92472E-03 -0.25408E-05 11441 0.482E-03 0.543E-03
RMM: 6 -0.903101980288E-02 0.41014E-04 -0.16542E-06 12060 0.127E-03 0.270E-03
RMM: 7 -0.903048261083E-02 0.53719E-06 -0.67335E-07 11942 0.597E-04 0.124E-03
first order change of Fermi-energy 1.342657424450167E-002
force on displaced ion 170 direction 2 : -19.501 -25.747 -3.802
Born effective charge ion 170 direction 2 : -0.093 0.091 -0.059
Linear response progress:
Degree of freedom: 510/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123292978004E-01 -0.12329E-01 -0.28556E-03 13876 0.137E-01
RMM: 2 -0.121114951694E-01 0.21780E-03 -0.92269E-04 11247 0.303E-02 0.140E-01
RMM: 3 -0.109099533763E-01 0.12015E-02 -0.16421E-04 11242 0.122E-02 0.792E-02
RMM: 4 -0.899190681517E-02 0.19180E-02 -0.11484E-04 11338 0.100E-02 0.111E-02
RMM: 5 -0.878126239462E-02 0.21064E-03 -0.30356E-06 12155 0.191E-03 0.406E-03
RMM: 6 -0.877066632122E-02 0.10596E-04 -0.92332E-07 12263 0.936E-04 0.235E-03
RMM: 7 -0.876987388460E-02 0.79244E-06 -0.34676E-07 11935 0.565E-04 0.651E-04
first order change of Fermi-energy -2.690942417036268E-002
force on displaced ion 170 direction 3 : -3.499 -3.801 -1.372
Born effective charge ion 170 direction 3 : 0.070 -0.039 0.228
Linear response progress:
Degree of freedom: 511/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.235168608616E-01 -0.23517E-01 -0.38277E-02 18569 0.147E-01
RMM: 2 -0.141905731298E-01 0.93263E-02 -0.22688E-03 11077 0.448E-02 0.223E-01
RMM: 3 -0.113657798105E-01 0.28248E-02 -0.23723E-03 11198 0.336E-02 0.111E-01
RMM: 4 -0.983987780363E-02 0.15259E-02 -0.16134E-04 11385 0.104E-02 0.497E-02
RMM: 5 -0.861997419330E-02 0.12199E-02 -0.47546E-05 11419 0.572E-03 0.691E-03
RMM: 6 -0.856964895679E-02 0.50325E-04 -0.17186E-06 12000 0.134E-03 0.311E-03
RMM: 7 -0.857186787420E-02 -0.22189E-05 -0.50125E-07 11974 0.716E-04 0.160E-03
first order change of Fermi-energy 3.606486830509681E-003
force on displaced ion 171 direction 1 : -34.450 -7.142 -5.227
Born effective charge ion 171 direction 1 : -0.048 -0.041 -0.070
Linear response progress:
Degree of freedom: 512/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122719499953E-01 -0.12272E-01 -0.79909E-03 14559 0.109E-01
RMM: 2 -0.114439045675E-01 0.82805E-03 -0.81962E-04 11098 0.247E-02 0.127E-01
RMM: 3 -0.103938755490E-01 0.10500E-02 -0.18345E-04 10776 0.111E-02 0.722E-02
RMM: 4 -0.884907806761E-02 0.15448E-02 -0.96203E-05 11229 0.799E-03 0.137E-02
RMM: 5 -0.853847518943E-02 0.31060E-03 -0.34278E-06 11659 0.188E-03 0.397E-03
RMM: 6 -0.853040968274E-02 0.80655E-05 -0.85573E-07 11971 0.896E-04 0.224E-03
first order change of Fermi-energy 8.950787260930682E-004
force on displaced ion 171 direction 2 : -7.146 -4.999 0.515
Born effective charge ion 171 direction 2 : 0.022 0.132 0.095
Linear response progress:
Degree of freedom: 513/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122230129705E-01 -0.12223E-01 -0.93939E-03 14846 0.109E-01
RMM: 2 -0.113463825237E-01 0.87663E-03 -0.82247E-04 11135 0.246E-02 0.124E-01
RMM: 3 -0.103366713274E-01 0.10097E-02 -0.15041E-04 10803 0.102E-02 0.713E-02
RMM: 4 -0.875164230509E-02 0.15850E-02 -0.96096E-05 11234 0.802E-03 0.115E-02
RMM: 5 -0.850928416800E-02 0.24236E-03 -0.25726E-06 11625 0.160E-03 0.338E-03
RMM: 6 -0.850991965667E-02 -0.63549E-06 -0.82366E-07 11896 0.798E-04 0.101E-03
first order change of Fermi-energy 5.109047367302111E-003
force on displaced ion 171 direction 3 : -5.228 0.516 -4.385
Born effective charge ion 171 direction 3 : -0.029 0.060 0.128
Linear response progress:
Degree of freedom: 514/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.202838313711E-01 -0.20284E-01 0.10122E-02 19183 0.203E-01
RMM: 2 -0.115385065433E-01 0.87453E-02 -0.53261E-03 11529 0.708E-02 0.204E-01
RMM: 3 -0.101722579389E-01 0.13662E-02 -0.22893E-03 11574 0.390E-02 0.100E-01
RMM: 4 -0.966252702183E-02 0.50973E-03 -0.14545E-04 11779 0.119E-02 0.533E-02
RMM: 5 -0.910632003022E-02 0.55621E-03 -0.64685E-05 11681 0.775E-03 0.163E-02
RMM: 6 -0.896290829956E-02 0.14341E-03 -0.11877E-05 12065 0.287E-03 0.442E-03
RMM: 7 -0.896959353743E-02 -0.66852E-05 -0.37851E-06 12128 0.111E-03 0.237E-03
first order change of Fermi-energy 8.775715061992706E-003
force on displaced ion 172 direction 1 : -34.847 -16.769 12.181
Born effective charge ion 172 direction 1 : 0.817 0.186 -0.299
Linear response progress:
Degree of freedom: 515/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124973029580E-01 -0.12497E-01 0.81339E-03 18066 0.162E-01
RMM: 2 -0.991819306623E-02 0.25791E-02 -0.20868E-03 11545 0.445E-02 0.132E-01
RMM: 3 -0.947906842351E-02 0.43912E-03 -0.45411E-04 11385 0.194E-02 0.726E-02
RMM: 4 -0.903996207946E-02 0.43911E-03 -0.44110E-05 11655 0.742E-03 0.319E-02
RMM: 5 -0.862680241047E-02 0.41316E-03 -0.19511E-05 11716 0.493E-03 0.731E-03
RMM: 6 -0.859331300153E-02 0.33489E-04 -0.32907E-06 12178 0.138E-03 0.266E-03
RMM: 7 -0.861039616916E-02 -0.17083E-04 -0.17244E-06 12085 0.782E-04 0.134E-03
RMM: 8 -0.861827499821E-02 -0.78788E-05 -0.12788E-06 12188 0.400E-04 0.534E-04
first order change of Fermi-energy -8.361097446918375E-003
force on displaced ion 172 direction 2 : -16.780 -8.432 5.653
Born effective charge ion 172 direction 2 : 0.196 0.364 -0.179
Linear response progress:
Degree of freedom: 516/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124371170718E-01 -0.12437E-01 -0.54200E-03 17838 0.143E-01
RMM: 2 -0.100269057407E-01 0.24102E-02 -0.21797E-03 11677 0.434E-02 0.127E-01
RMM: 3 -0.954435878754E-02 0.48255E-03 -0.35756E-04 11449 0.175E-02 0.706E-02
RMM: 4 -0.898173697213E-02 0.56262E-03 -0.60423E-05 11534 0.799E-03 0.273E-02
RMM: 5 -0.861235130933E-02 0.36939E-03 -0.15667E-05 11687 0.429E-03 0.696E-03
RMM: 6 -0.858094269807E-02 0.31409E-04 0.82720E-07 12085 0.137E-03 0.272E-03
RMM: 7 -0.859798733508E-02 -0.17045E-04 0.23730E-06 11909 0.864E-04 0.107E-03
RMM: 8 -0.860300325104E-02 -0.50159E-05 0.31323E-06 12324 0.301E-04 0.577E-04
first order change of Fermi-energy 1.600495787907885E-002
force on displaced ion 172 direction 3 : 12.190 5.653 -8.586
Born effective charge ion 172 direction 3 : -0.462 -0.181 0.301
Linear response progress:
Degree of freedom: 517/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.211520603965E+00 -0.21152E+00 0.29923E-01 18027 0.583E-01
RMM: 2 -0.187510537881E+00 0.24010E-01 -0.23631E-02 11678 0.171E-01 0.268E-01
RMM: 3 -0.181168376137E+00 0.63422E-02 -0.36470E-03 11711 0.577E-02 0.149E-01
RMM: 4 -0.178032884804E+00 0.31355E-02 -0.86626E-04 11916 0.288E-02 0.809E-02
RMM: 5 -0.176039996468E+00 0.19929E-02 -0.22504E-04 11583 0.145E-02 0.274E-02
RMM: 6 -0.175615144951E+00 0.42485E-03 -0.18288E-05 11871 0.489E-03 0.783E-03
RMM: 7 -0.175680383228E+00 -0.65238E-04 -0.21966E-06 12265 0.156E-03 0.344E-03
RMM: 8 -0.175742040872E+00 -0.61658E-04 -0.64363E-07 12169 0.871E-04 0.139E-03
RMM: 9 -0.175764721525E+00 -0.22681E-04 -0.24996E-07 12355 0.443E-04 0.724E-04
RMM: 10 -0.175766474560E+00 -0.17530E-05 -0.23734E-07 12680 0.279E-04 0.428E-04
first order change of Fermi-energy -0.225380949402598
force on displaced ion 173 direction 1 : -53.560 3.383 -11.676
Born effective charge ion 173 direction 1 : -2.121 0.309 -0.352
Linear response progress:
Degree of freedom: 518/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.191048114614E+00 -0.19105E+00 0.13021E-01 15353 0.503E-01
RMM: 2 -0.185187450554E+00 0.58607E-02 -0.12163E-02 11406 0.113E-01 0.208E-01
RMM: 3 -0.178763911934E+00 0.64235E-02 -0.16806E-03 11205 0.408E-02 0.110E-01
RMM: 4 -0.175114330950E+00 0.36496E-02 -0.66439E-04 11912 0.246E-02 0.594E-02
RMM: 5 -0.173266701283E+00 0.18476E-02 -0.13235E-04 11266 0.115E-02 0.194E-02
RMM: 6 -0.173022499448E+00 0.24420E-03 -0.14612E-05 11801 0.420E-03 0.593E-03
RMM: 7 -0.173027135492E+00 -0.46360E-05 -0.21042E-06 12276 0.122E-03 0.280E-03
first order change of Fermi-energy 3.755195999377570E-003
force on displaced ion 173 direction 2 : 3.362 -17.303 -17.175
Born effective charge ion 173 direction 2 : -0.360 -0.177 -0.590
Linear response progress:
Degree of freedom: 519/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.206551362921E+00 -0.20655E+00 0.26172E-01 17822 0.561E-01
RMM: 2 -0.186994396890E+00 0.19557E-01 -0.22553E-02 11672 0.158E-01 0.264E-01
RMM: 3 -0.180482149430E+00 0.65122E-02 -0.35742E-03 11804 0.572E-02 0.147E-01
RMM: 4 -0.177640194917E+00 0.28420E-02 -0.94145E-04 11835 0.298E-02 0.838E-02
RMM: 5 -0.175440244039E+00 0.22000E-02 -0.20030E-04 11649 0.141E-02 0.275E-02
RMM: 6 -0.174969293337E+00 0.47095E-03 -0.27324E-05 11908 0.516E-03 0.780E-03
RMM: 7 -0.174997887748E+00 -0.28594E-04 -0.22716E-06 12245 0.151E-03 0.390E-03
RMM: 8 -0.175087494460E+00 -0.89607E-04 -0.54512E-07 11999 0.108E-03 0.119E-03
RMM: 9 -0.175102217331E+00 -0.14723E-04 0.96343E-07 12554 0.414E-04 0.748E-04
RMM: 10 -0.175102193638E+00 0.23692E-07 -0.12945E-06 12777 0.280E-04 0.453E-04
first order change of Fermi-energy -0.136714935698168
force on displaced ion 173 direction 3 : -11.679 -17.233 -51.730
Born effective charge ion 173 direction 3 : -0.971 -0.189 -1.188
Linear response progress:
Degree of freedom: 520/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.199307763952E+00 -0.19931E+00 0.30547E-01 17660 0.559E-01
RMM: 2 -0.182871922897E+00 0.16436E-01 -0.22420E-02 11782 0.159E-01 0.249E-01
RMM: 3 -0.177447634825E+00 0.54243E-02 -0.33781E-03 11858 0.551E-02 0.145E-01
RMM: 4 -0.175253559259E+00 0.21941E-02 -0.79941E-04 11827 0.271E-02 0.860E-02
RMM: 5 -0.173223565433E+00 0.20300E-02 -0.21039E-04 11809 0.144E-02 0.287E-02
RMM: 6 -0.172676318517E+00 0.54725E-03 -0.17871E-05 11909 0.482E-03 0.751E-03
RMM: 7 -0.172748968783E+00 -0.72650E-04 -0.23522E-06 12322 0.147E-03 0.324E-03
RMM: 8 -0.172810418378E+00 -0.61450E-04 -0.91199E-07 12130 0.866E-04 0.158E-03
RMM: 9 -0.172832750781E+00 -0.22332E-04 -0.47899E-07 12347 0.449E-04 0.641E-04
RMM: 10 -0.172833511907E+00 -0.76113E-06 -0.28134E-07 12565 0.268E-04 0.375E-04
first order change of Fermi-energy 2.135315289960582E-002
force on displaced ion 174 direction 1 : -45.001 12.909 -0.567
Born effective charge ion 174 direction 1 : -1.317 0.346 -0.259
Linear response progress:
Degree of freedom: 521/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.195417191976E+00 -0.19542E+00 0.23691E-01 17162 0.540E-01
RMM: 2 -0.181724998973E+00 0.13692E-01 -0.17727E-02 11729 0.143E-01 0.227E-01
RMM: 3 -0.176413086913E+00 0.53119E-02 -0.25804E-03 11895 0.484E-02 0.130E-01
RMM: 4 -0.173989579220E+00 0.24235E-02 -0.61639E-04 11942 0.240E-02 0.760E-02
RMM: 5 -0.172012901769E+00 0.19767E-02 -0.21237E-04 11729 0.132E-02 0.255E-02
RMM: 6 -0.171565984635E+00 0.44692E-03 -0.63710E-05 12057 0.446E-03 0.813E-03
RMM: 7 -0.171626369840E+00 -0.60385E-04 -0.60394E-05 12290 0.155E-03 0.393E-03
RMM: 8 -0.171700928116E+00 -0.74558E-04 -0.67506E-05 12135 0.948E-04 0.130E-03
RMM: 9 -0.171723901244E+00 -0.22973E-04 -0.72850E-05 12495 0.439E-04 0.676E-04
RMM: 10 -0.171725046296E+00 -0.11451E-05 -0.79899E-05 12756 0.295E-04 0.465E-04
first order change of Fermi-energy -1.929257712363075E-003
force on displaced ion 174 direction 2 : 12.910 -34.989 -11.758
Born effective charge ion 174 direction 2 : 0.929 -1.153 -0.575
Linear response progress:
Degree of freedom: 522/600
N E dE d eps ncg rms rms(c)
RMM: 1 -0.187553275131E+00 -0.18755E+00 0.11982E-01 15452 0.500E-01
RMM: 2 -0.180275145097E+00 0.72781E-02 -0.12477E-02 11728 0.115E-01 0.191E-01