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 N O H
POSCAR found : 4 types and 236 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 72 x 72 x 72...
creating 32 CUFFT plans with grid size 72 x 72 x 72...
creating 32 CUFFT plans with grid size 72 x 72 x 72...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.496614876834E+04 0.49661E+04 -0.34288E+05 8553 0.111E+03
DAV: 2 -0.120892021668E+04 -0.61751E+04 -0.59597E+04 11058 0.299E+02
DAV: 3 -0.183110108244E+04 -0.62218E+03 -0.61585E+03 9834 0.100E+02
DAV: 4 -0.184762369330E+04 -0.16523E+02 -0.16447E+02 10491 0.178E+01
DAV: 5 -0.184818006365E+04 -0.55637E+00 -0.55549E+00 10716 0.299E+00 0.685E+01
DAV: 6 -0.173925929461E+04 0.10892E+03 -0.21093E+02 9519 0.199E+01 0.374E+01
DAV: 7 -0.171748697007E+04 0.21772E+02 -0.60090E+01 10167 0.116E+01 0.175E+01
DAV: 8 -0.171518890042E+04 0.22981E+01 -0.13374E+01 9888 0.501E+00 0.636E+00
DAV: 9 -0.171506044607E+04 0.12845E+00 -0.15606E+00 10059 0.237E+00 0.213E+00
DAV: 10 -0.171504154689E+04 0.18899E-01 -0.41428E-01 9609 0.114E+00 0.682E-01
DAV: 11 -0.171504142761E+04 0.11929E-03 -0.76829E-02 9582 0.458E-01 0.377E-01
DAV: 12 -0.171503690074E+04 0.45269E-02 -0.14600E-02 9906 0.260E-01 0.185E-01
DAV: 13 -0.171503508784E+04 0.18129E-02 -0.70075E-03 9654 0.195E-01 0.103E-01
DAV: 14 -0.171503651474E+04 -0.14269E-02 -0.36641E-03 10122 0.114E-01 0.623E-02
DAV: 15 -0.171503762932E+04 -0.11146E-02 -0.64436E-04 9933 0.495E-02 0.375E-02
DAV: 16 -0.171503824191E+04 -0.61259E-03 -0.17408E-04 9834 0.269E-02 0.206E-02
DAV: 17 -0.171503869182E+04 -0.44991E-03 -0.10526E-04 9222 0.205E-02 0.103E-02
DAV: 18 -0.171503881787E+04 -0.12605E-03 -0.45370E-05 9042 0.125E-02 0.720E-03
DAV: 19 -0.171503886039E+04 -0.42519E-04 -0.85353E-06 6288 0.574E-03 0.457E-03
DAV: 20 -0.171503888693E+04 -0.26547E-04 -0.79999E-06 6450 0.524E-03 0.258E-03
DAV: 21 -0.171503889014E+04 -0.32030E-05 -0.26160E-06 6423 0.306E-03
1 F= -.17150389E+04 E0= -.17150389E+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 -0.171503889116E+04 -0.10211E-05 -0.16678E-06 11355 0.221E-03
DAV: 2 -0.171503889118E+04 -0.21144E-07 -0.21140E-07 9195 0.661E-04
DAV: 3 -0.171503889118E+04 -0.47294E-09 -0.46658E-09 5964 0.989E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.429880326879E+04 -0.42988E+04 -0.51547E+03 24000 0.106E+02
RMM: 2 -0.302982281581E+04 0.12690E+04 -0.64013E+02 14369 0.327E+01
RMM: 3 -0.303909356738E+04 -0.92708E+01 -0.28296E+01 14879 0.593E+00
RMM: 4 -0.303992630290E+04 -0.83274E+00 -0.12867E+00 15221 0.125E+00
RMM: 5 -0.303996190115E+04 -0.35598E-01 -0.12839E-01 15179 0.323E-01
RMM: 6 -0.303996605596E+04 -0.41548E-02 -0.12091E-02 15634 0.926E-02
RMM: 7 -0.303996635963E+04 -0.30367E-03 -0.57122E-03 16241 0.443E-02
RMM: 8 -0.303996639585E+04 -0.36225E-04 -0.48793E-03 16583 0.343E-02
RMM: 9 -0.303996638409E+04 0.11758E-04 -0.39220E-03 16633 0.329E-02
RMM: 10 -0.303996639562E+04 -0.11524E-04 -0.52467E-03 16887 0.328E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.387355569340E+04 -0.38736E+04 -0.20958E+03 22839 0.105E+02
RMM: 2 -0.302608125804E+04 0.84747E+03 -0.54735E+02 14334 0.303E+01
RMM: 3 -0.303503246576E+04 -0.89512E+01 -0.23412E+01 14911 0.548E+00
RMM: 4 -0.303574690592E+04 -0.71444E+00 -0.12190E+00 15345 0.121E+00
RMM: 5 -0.303578258445E+04 -0.35679E-01 -0.11128E-01 15363 0.312E-01
RMM: 6 -0.303578663332E+04 -0.40489E-02 -0.10546E-02 15546 0.905E-02
RMM: 7 -0.303578698555E+04 -0.35223E-03 -0.43964E-03 16161 0.422E-02
RMM: 8 -0.303578703475E+04 -0.49195E-04 -0.37204E-03 16455 0.320E-02
RMM: 9 -0.303578703482E+04 -0.72183E-07 -0.38344E-03 16534 0.306E-02
RMM: 10 -0.303578703650E+04 -0.16787E-05 -0.37499E-03 16701 0.305E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.371091957258E+04 -0.37109E+04 -0.87675E+02 21765 0.105E+02
RMM: 2 -0.302563951459E+04 0.68528E+03 -0.51037E+02 14291 0.283E+01
RMM: 3 -0.303368051677E+04 -0.80410E+01 -0.20513E+01 14879 0.508E+00
RMM: 4 -0.303430864472E+04 -0.62813E+00 -0.11221E+00 15350 0.114E+00
RMM: 5 -0.303434194371E+04 -0.33299E-01 -0.10420E-01 15400 0.294E-01
RMM: 6 -0.303434575327E+04 -0.38096E-02 -0.11677E-02 15614 0.868E-02
RMM: 7 -0.303434609631E+04 -0.34304E-03 -0.56768E-03 16234 0.415E-02
RMM: 8 -0.303434615118E+04 -0.54865E-04 -0.46343E-03 16538 0.317E-02
RMM: 9 -0.303434615769E+04 -0.65149E-05 -0.36323E-03 16620 0.303E-02
RMM: 10 -0.303434614912E+04 0.85669E-05 -0.34332E-03 16768 0.302E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.248320363227E+02 -0.24832E+02 -0.13378E+02 16141 0.467E+00
RMM: 2 -0.264819954287E+02 -0.16500E+01 -0.82732E-01 14171 0.922E-01
RMM: 3 -0.265000259088E+02 -0.18030E-01 -0.37066E-02 14838 0.146E-01
RMM: 4 -0.265013283458E+02 -0.13024E-02 -0.21361E-03 14921 0.346E-02
RMM: 5 -0.265014036382E+02 -0.75292E-04 -0.21710E-04 14643 0.918E-03
RMM: 6 -0.265014122215E+02 -0.85833E-05 -0.30368E-05 14422 0.355E-03
change of polarisation eV/A/(eV/A) component 1 : 53.003 5.921 -2.815
dielectric tensor component 1 : 4.019 0.337 -0.160
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.195256041764E+02 -0.19526E+02 -0.93755E+01 16046 0.440E+00
RMM: 2 -0.207750982034E+02 -0.12495E+01 -0.67407E-01 14165 0.888E-01
RMM: 3 -0.207883478087E+02 -0.13250E-01 -0.27349E-02 14866 0.136E-01
RMM: 4 -0.207892779445E+02 -0.93014E-03 -0.15245E-03 14976 0.316E-02
RMM: 5 -0.207893301145E+02 -0.52170E-04 -0.15139E-04 14740 0.828E-03
RMM: 6 -0.207893359183E+02 -0.58038E-05 -0.22698E-05 14436 0.316E-03
change of polarisation eV/A/(eV/A) component 2 : 5.921 41.579 4.335
dielectric tensor component 2 : 0.337 3.368 0.247
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.177436613780E+02 -0.17744E+02 -0.82284E+01 16101 0.419E+00
RMM: 2 -0.189420092477E+02 -0.11983E+01 -0.63579E-01 14061 0.870E-01
RMM: 3 -0.189552119609E+02 -0.13203E-01 -0.25618E-02 14818 0.133E-01
RMM: 4 -0.189561295811E+02 -0.91762E-03 -0.14376E-03 14948 0.310E-02
RMM: 5 -0.189561821177E+02 -0.52537E-04 -0.15128E-04 14759 0.803E-03
RMM: 6 -0.189561875102E+02 -0.53925E-05 -0.22475E-05 14326 0.307E-03
change of polarisation eV/A/(eV/A) component 3 : -2.815 4.335 37.913
dielectric tensor component 3 : -0.160 0.247 3.159
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.248320363227E+02 -0.24832E+02 -0.13378E+02 16141 0.467E+00
RMM: 2 -0.264819954287E+02 -0.16500E+01 -0.82732E-01 14171 0.922E-01 0.120E+01
RMM: 3 -0.181692335585E+02 0.83128E+01 -0.14824E+01 14641 0.364E+00 0.556E+00
RMM: 4 -0.166541932465E+02 0.15150E+01 -0.17466E+00 14811 0.137E+00 0.267E+00
RMM: 5 -0.139610111122E+02 0.26932E+01 -0.46463E-01 14720 0.649E-01 0.107E+00
RMM: 6 -0.124128572584E+02 0.15482E+01 -0.50720E-01 14877 0.331E-01 0.501E-01
RMM: 7 -0.118109341858E+02 0.60192E+00 -0.11546E+00 14888 0.155E-01 0.169E-01
RMM: 8 -0.115916729789E+02 0.21926E+00 -0.13291E+00 15264 0.709E-02 0.943E-02
RMM: 9 -0.115054345192E+02 0.86238E-01 -0.13673E+00 15311 0.402E-02 0.545E-02
RMM: 10 -0.114772592440E+02 0.28175E-01 -0.14639E+00 15609 0.283E-02 0.245E-02
RMM: 11 -0.114644487188E+02 0.12811E-01 -0.14582E+00 15992 0.177E-02 0.133E-02
RMM: 12 -0.114635143927E+02 0.93433E-03 -0.14433E+00 16393 0.127E-02 0.648E-03
RMM: 13 -0.114540173697E+02 0.94970E-02 -0.13226E+00 17106 0.100E-02 0.361E-03
RMM: 14 -0.114415824716E+02 0.12435E-01 -0.10439E+00 17497 0.918E-03 0.189E-03
RMM: 15 -0.114405419935E+02 0.10405E-02 -0.84353E-01 17986 0.866E-03 0.104E-03
RMM: 16 -0.114269403970E+02 0.13602E-01 -0.40615E-01 18174 0.851E-03 0.534E-04
RMM: 17 -0.114183314426E+02 0.86090E-02 -0.14235E-01 18353 0.844E-03 0.311E-04
RMM: 18 -0.114161792479E+02 0.21522E-02 -0.10133E-01 18612 0.843E-03 0.189E-04
RMM: 19 -0.114101218327E+02 0.60574E-02 -0.42650E-02 18982 0.842E-03 0.145E-04
RMM: 20 -0.114078518148E+02 0.22700E-02 -0.18257E-02 19221 0.842E-03 0.122E-04
RMM: 21 -0.113997540714E+02 0.80977E-02 0.62028E-02 19473 0.842E-03 0.121E-04
RMM: 22 -0.113972324825E+02 0.25216E-02 0.86057E-02 19772 0.842E-03 0.706E-05
RMM: 23 -0.113925188020E+02 0.47137E-02 0.13382E-01 19917 0.842E-03 0.602E-05
RMM: 24 -0.113870930443E+02 0.54258E-02 0.18673E-01 20100 0.842E-03 0.635E-05
RMM: 25 -0.113843777216E+02 0.27153E-02 0.21337E-01 20173 0.842E-03 0.144E-04
RMM: 26 -0.113814817718E+02 0.28959E-02 0.24181E-01 20272 0.842E-03 0.238E-04
RMM: 27 -0.113754899845E+02 0.59918E-02 0.30152E-01 20317 0.842E-03 0.289E-04
RMM: 28 -0.113756089194E+02 -0.11893E-03 0.29986E-01 20408 0.842E-03 0.345E-04
RMM: 29 -0.113686975947E+02 0.69113E-02 0.36854E-01 20432 0.843E-03 0.410E-04
RMM: 30 -0.113679869530E+02 0.71064E-03 0.37532E-01 20496 0.843E-03 0.461E-04
RMM: 31 -0.113659582930E+02 0.20287E-02 0.39400E-01 20518 0.843E-03 0.521E-04
RMM: 32 -0.113623270252E+02 0.36313E-02 0.43113E-01 20561 0.843E-03 0.574E-04
RMM: 33 -0.113596986692E+02 0.26284E-02 0.45441E-01 20572 0.843E-03 0.631E-04
RMM: 34 -0.113633223403E+02 -0.36237E-02 0.42036E-01 20588 0.843E-03 0.678E-04
RMM: 35 -0.113562672785E+02 0.70551E-02 0.48692E-01 20608 0.844E-03 0.733E-04
RMM: 36 -0.113584625074E+02 -0.21952E-02 0.46816E-01 20624 0.844E-03 0.776E-04
RMM: 37 -0.113585394267E+02 -0.76919E-04 0.46305E-01 20642 0.844E-03 0.826E-04
RMM: 38 -0.113571313408E+02 0.14081E-02 0.47997E-01 20657 0.844E-03 0.867E-04
RMM: 39 -0.113546072328E+02 0.25241E-02 0.50196E-01 20645 0.844E-03 0.916E-04
change of polarisation eV/A/(eV/A) component 1 : 39.298 5.617 -2.082
dielectric tensor component 1 : 3.238 0.320 -0.119
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.195256041764E+02 -0.19526E+02 -0.93755E+01 16046 0.440E+00
RMM: 2 -0.207750982034E+02 -0.12495E+01 -0.67407E-01 14165 0.888E-01 0.115E+01
RMM: 3 -0.127237999783E+02 0.80513E+01 -0.14496E+01 14566 0.365E+00 0.557E+00
RMM: 4 -0.117383469726E+02 0.98545E+00 -0.98491E-01 14791 0.148E+00 0.230E+00
RMM: 5 -0.993626543768E+01 0.18021E+01 0.83662E-01 14847 0.755E-01 0.994E-01
RMM: 6 -0.922714645953E+01 0.70912E+00 0.22355E+00 14990 0.355E-01 0.607E-01
RMM: 7 -0.902546469596E+01 0.20168E+00 0.30785E+00 14957 0.210E-01 0.231E-01
RMM: 8 -0.896690314234E+01 0.58562E-01 0.32990E+00 15300 0.979E-02 0.148E-01
RMM: 9 -0.897430928817E+01 -0.74061E-02 0.34238E+00 15295 0.565E-02 0.762E-02
RMM: 10 -0.898191264034E+01 -0.76034E-02 0.34161E+00 15639 0.354E-02 0.338E-02
RMM: 11 -0.896807985646E+01 0.13833E-01 0.33705E+00 15984 0.206E-02 0.180E-02
RMM: 12 -0.894784333107E+01 0.20237E-01 0.33386E+00 16311 0.154E-02 0.817E-03
RMM: 13 -0.893421073243E+01 0.13633E-01 0.33671E+00 17403 0.110E-02 0.499E-03
RMM: 14 -0.892354309686E+01 0.10668E-01 0.33892E+00 17644 0.103E-02 0.224E-03
RMM: 15 -0.891553345765E+01 0.80096E-02 0.34293E+00 18271 0.939E-03 0.130E-03
RMM: 16 -0.891099640087E+01 0.45371E-02 0.34661E+00 18252 0.926E-03 0.632E-04
RMM: 17 -0.890616423145E+01 0.48322E-02 0.35161E+00 18255 0.916E-03 0.373E-04
RMM: 18 -0.891125526431E+01 -0.50910E-02 0.34723E+00 18304 0.915E-03 0.244E-04
RMM: 19 -0.893724307943E+01 -0.25988E-01 0.32126E+00 18720 0.915E-03 0.155E-04
RMM: 20 -0.893640268515E+01 0.84039E-03 0.32186E+00 18728 0.914E-03 0.135E-04
RMM: 21 -0.892847313764E+01 0.79295E-02 0.32963E+00 19122 0.914E-03 0.107E-04
RMM: 22 -0.892129738911E+01 0.71757E-02 0.33625E+00 19184 0.914E-03 0.116E-04
RMM: 23 -0.891838512836E+01 0.29123E-02 0.33905E+00 19435 0.914E-03 0.114E-04
change of polarisation eV/A/(eV/A) component 2 : 5.617 25.968 2.507
dielectric tensor component 2 : 0.320 2.479 0.143
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.177436613780E+02 -0.17744E+02 -0.82284E+01 16101 0.419E+00
RMM: 2 -0.189420092477E+02 -0.11983E+01 -0.63579E-01 14061 0.870E-01 0.994E+00
RMM: 3 -0.128117000424E+02 0.61303E+01 -0.10196E+01 14588 0.305E+00 0.465E+00
RMM: 4 -0.115569572510E+02 0.12547E+01 -0.10968E+00 14789 0.119E+00 0.217E+00
RMM: 5 -0.966574828513E+01 0.18912E+01 -0.14158E-01 14709 0.635E-01 0.930E-01
RMM: 6 -0.872740727811E+01 0.93834E+00 0.37163E-01 14889 0.291E-01 0.480E-01
RMM: 7 -0.836366680891E+01 0.36374E+00 0.52959E-01 14855 0.150E-01 0.175E-01
RMM: 8 -0.828209811417E+01 0.81569E-01 0.57010E-01 15269 0.683E-02 0.106E-01
RMM: 9 -0.828597200890E+01 -0.38739E-02 0.60836E-01 15297 0.415E-02 0.532E-02
RMM: 10 -0.830886250400E+01 -0.22890E-01 0.62692E-01 15592 0.235E-02 0.261E-02
RMM: 11 -0.832187698614E+01 -0.13014E-01 0.63715E-01 15843 0.145E-02 0.123E-02
RMM: 12 -0.832852161759E+01 -0.66446E-02 0.63563E-01 16196 0.968E-03 0.589E-03
RMM: 13 -0.832955763420E+01 -0.10360E-02 0.63729E-01 17142 0.620E-03 0.330E-03
RMM: 14 -0.832924175509E+01 0.31588E-03 0.63559E-01 17337 0.558E-03 0.153E-03
RMM: 15 -0.832949366165E+01 -0.25191E-03 0.61194E-01 17556 0.508E-03 0.869E-04
RMM: 16 -0.832972801945E+01 -0.23436E-03 0.57852E-01 17761 0.499E-03 0.454E-04
RMM: 17 -0.832933253748E+01 0.39548E-03 0.55935E-01 17966 0.493E-03 0.257E-04
RMM: 18 -0.832971433732E+01 -0.38180E-03 0.55264E-01 18159 0.492E-03 0.163E-04
RMM: 19 -0.832947874307E+01 0.23559E-03 0.55481E-01 18526 0.491E-03 0.990E-05
RMM: 20 -0.832972130375E+01 -0.24256E-03 0.55632E-01 18752 0.490E-03 0.628E-05
RMM: 21 -0.832931928420E+01 0.40202E-03 0.56005E-01 18981 0.490E-03 0.461E-05
RMM: 22 -0.832989045941E+01 -0.57118E-03 0.55524E-01 19190 0.490E-03 0.375E-05
RMM: 23 -0.832952339336E+01 0.36707E-03 0.55878E-01 19327 0.489E-03 0.254E-05
RMM: 24 -0.832964874504E+01 -0.12535E-03 0.55795E-01 19385 0.489E-03 0.283E-05
RMM: 25 -0.832940425510E+01 0.24449E-03 0.56029E-01 19468 0.489E-03 0.194E-05
RMM: 26 -0.832993397022E+01 -0.52972E-03 0.55674E-01 19518 0.489E-03 0.231E-05
RMM: 27 -0.832940256108E+01 0.53141E-03 0.56061E-01 19583 0.489E-03 0.173E-05
RMM: 28 -0.832976796645E+01 -0.36541E-03 0.55771E-01 19600 0.489E-03 0.210E-05
RMM: 29 -0.832951542384E+01 0.25254E-03 0.56023E-01 19618 0.489E-03 0.181E-05
RMM: 30 -0.832990520600E+01 -0.38978E-03 0.55606E-01 19646 0.489E-03 0.217E-05
RMM: 31 -0.832947235627E+01 0.43285E-03 0.56030E-01 19665 0.489E-03 0.230E-05
RMM: 32 -0.832985825859E+01 -0.38590E-03 0.55679E-01 19689 0.489E-03 0.265E-05
RMM: 33 -0.832954586651E+01 0.31239E-03 0.55953E-01 19696 0.489E-03 0.265E-05
RMM: 34 -0.832981375418E+01 -0.26789E-03 0.55685E-01 19726 0.489E-03 0.295E-05
RMM: 35 -0.832939966481E+01 0.41409E-03 0.56145E-01 19715 0.488E-03 0.305E-05
RMM: 36 -0.832985403754E+01 -0.45437E-03 0.55701E-01 19712 0.488E-03 0.331E-05
RMM: 37 -0.832945901696E+01 0.39502E-03 0.56119E-01 19706 0.488E-03 0.347E-05
RMM: 38 -0.832973729636E+01 -0.27828E-03 0.55878E-01 19721 0.488E-03 0.359E-05
change of polarisation eV/A/(eV/A) component 3 : -2.082 2.507 27.036
dielectric tensor component 3 : -0.119 0.143 2.540
Linear response DOF= 708
Linear response progress:
Degree of freedom: 1/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106041064765E+00 -0.10604E+00 0.14815E-01 23938 0.406E-01
RMM: 2 -0.819792316619E-01 0.24062E-01 -0.15819E-02 14068 0.120E-01 0.233E-01
RMM: 3 -0.804138893907E-01 0.15653E-02 -0.13357E-03 14044 0.311E-02 0.131E-01
RMM: 4 -0.787993220807E-01 0.16146E-02 -0.45186E-04 14334 0.192E-02 0.423E-02
RMM: 5 -0.782869524817E-01 0.51237E-03 -0.56083E-05 14718 0.614E-03 0.152E-02
RMM: 6 -0.783734169928E-01 -0.86465E-04 -0.93780E-06 14841 0.273E-03 0.630E-03
RMM: 7 -0.784839994911E-01 -0.11058E-03 -0.11280E-06 14603 0.129E-03 0.234E-03
RMM: 8 -0.785102771521E-01 -0.26278E-04 -0.36084E-07 15018 0.782E-04 0.101E-03
RMM: 9 -0.784870051676E-01 0.23272E-04 -0.31000E-07 15311 0.534E-04 0.471E-04
RMM: 10 -0.784786144909E-01 0.83907E-05 -0.13677E-07 15696 0.275E-04 0.297E-04
first order change of Fermi-energy 1.055397147597947E-003
force on displaced ion 1 direction 1 : -48.890 10.589 10.304
Born effective charge ion 1 direction 1 : 1.495 -0.454 -0.263
Linear response progress:
Degree of freedom: 2/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.150898109339E+00 -0.15090E+00 0.91651E-04 23817 0.471E-01
RMM: 2 -0.964181269805E-01 0.54480E-01 -0.18673E-02 13838 0.124E-01 0.332E-01
RMM: 3 -0.928441073649E-01 0.35740E-02 -0.24635E-03 13721 0.437E-02 0.178E-01
RMM: 4 -0.891577443133E-01 0.36864E-02 -0.11541E-03 14302 0.210E-02 0.633E-02
RMM: 5 -0.876696790117E-01 0.14881E-02 -0.16567E-03 14557 0.108E-02 0.154E-02
RMM: 6 -0.878108362162E-01 -0.14116E-03 -0.22309E-03 15085 0.285E-03 0.785E-03
RMM: 7 -0.880616781809E-01 -0.25084E-03 -0.32807E-03 14615 0.224E-03 0.269E-03
RMM: 8 -0.881140300188E-01 -0.52352E-04 -0.38724E-03 15247 0.906E-04 0.156E-03
RMM: 9 -0.881693962927E-01 -0.55366E-04 -0.46379E-03 15134 0.772E-04 0.760E-04
RMM: 10 -0.882172018688E-01 -0.47806E-04 -0.50583E-03 15653 0.450E-04 0.430E-04
RMM: 11 -0.882472045240E-01 -0.30003E-04 -0.53145E-03 15835 0.320E-04 0.198E-04
RMM: 12 -0.882461233548E-01 0.10812E-05 -0.52619E-03 16507 0.231E-04 0.908E-05
RMM: 13 -0.882483688341E-01 -0.22455E-05 -0.52415E-03 16740 0.210E-04 0.498E-05
RMM: 14 -0.882540524266E-01 -0.56836E-05 -0.52939E-03 17318 0.203E-04 0.299E-05
RMM: 15 -0.882627122295E-01 -0.86598E-05 -0.53945E-03 17789 0.198E-04 0.167E-05
first order change of Fermi-energy 6.705808091717058E-002
force on displaced ion 1 direction 2 : 10.546 -87.570 -16.021
Born effective charge ion 1 direction 2 : 0.561 2.608 0.436
Linear response progress:
Degree of freedom: 3/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.711268719850E-01 -0.71127E-01 0.54305E-02 20807 0.304E-01
RMM: 2 -0.656295241259E-01 0.54973E-02 -0.62491E-03 13997 0.730E-02 0.198E-01
RMM: 3 -0.655726189658E-01 0.56905E-04 -0.39069E-04 13789 0.193E-02 0.113E-01
RMM: 4 -0.648798726692E-01 0.69275E-03 -0.22833E-04 14274 0.147E-02 0.182E-02
RMM: 5 -0.652016903241E-01 -0.32182E-03 -0.18468E-05 14950 0.318E-03 0.848E-03
RMM: 6 -0.656926229682E-01 -0.49093E-03 -0.21234E-05 14766 0.177E-03 0.263E-03
RMM: 7 -0.658013652090E-01 -0.10874E-03 -0.24070E-05 14940 0.654E-04 0.118E-03
RMM: 8 -0.658201428261E-01 -0.18778E-04 -0.31866E-05 14961 0.426E-04 0.551E-04
RMM: 9 -0.658119227974E-01 0.82200E-05 -0.36496E-05 15363 0.307E-04 0.272E-04
first order change of Fermi-energy 1.419877689123883E-003
force on displaced ion 1 direction 3 : 10.292 -16.034 -23.845
Born effective charge ion 1 direction 3 : -0.168 0.544 0.443
Linear response progress:
Degree of freedom: 4/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127682105089E+00 -0.12768E+00 0.53822E-02 24018 0.369E-01
RMM: 2 -0.101111599382E+00 0.26571E-01 -0.13414E-02 13950 0.116E-01 0.291E-01
RMM: 3 -0.926418783556E-01 0.84697E-02 -0.49490E-03 14194 0.517E-02 0.143E-01
RMM: 4 -0.883229659013E-01 0.43189E-02 -0.56900E-04 14233 0.206E-02 0.622E-02
RMM: 5 -0.860327123894E-01 0.22903E-02 -0.10619E-04 14244 0.878E-03 0.152E-02
RMM: 6 -0.857949992238E-01 0.23771E-03 -0.60424E-06 14806 0.226E-03 0.574E-03
RMM: 7 -0.858990030639E-01 -0.10400E-03 -0.16569E-06 14416 0.110E-03 0.131E-03
RMM: 8 -0.859324815856E-01 -0.33479E-04 -0.24620E-07 15096 0.321E-04 0.557E-04
RMM: 9 -0.859315702433E-01 0.91134E-06 -0.17963E-07 14990 0.175E-04 0.237E-04
first order change of Fermi-energy -8.672214685134794E-003
force on displaced ion 2 direction 1 : -71.237 -1.177 12.949
Born effective charge ion 2 direction 1 : -0.427 -0.325 -0.106
Linear response progress:
Degree of freedom: 5/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116279491428E+00 -0.11628E+00 0.30903E-02 23651 0.342E-01
RMM: 2 -0.937750208090E-01 0.22504E-01 -0.12045E-02 14033 0.106E-01 0.239E-01
RMM: 3 -0.879357154371E-01 0.58393E-02 -0.26475E-03 14170 0.400E-02 0.122E-01
RMM: 4 -0.841253908646E-01 0.38103E-02 -0.58304E-04 14384 0.192E-02 0.451E-02
RMM: 5 -0.828747226509E-01 0.12507E-02 -0.50243E-05 14287 0.603E-03 0.115E-02
RMM: 6 -0.828242954374E-01 0.50427E-04 -0.11873E-05 14894 0.181E-03 0.432E-03
RMM: 7 -0.829051253142E-01 -0.80830E-04 -0.13255E-05 14699 0.776E-04 0.154E-03
RMM: 8 -0.829697469864E-01 -0.64622E-04 -0.17381E-05 14988 0.408E-04 0.425E-04
RMM: 9 -0.829685725437E-01 0.11744E-05 -0.19879E-05 15580 0.146E-04 0.232E-04
first order change of Fermi-energy -2.247223444368229E-002
force on displaced ion 2 direction 2 : -1.176 -55.116 -7.336
Born effective charge ion 2 direction 2 : -0.234 -0.453 -0.079
Linear response progress:
Degree of freedom: 6/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.804881104766E-01 -0.80488E-01 -0.14399E-03 19259 0.266E-01
RMM: 2 -0.761819716742E-01 0.43061E-02 -0.50014E-03 13923 0.624E-02 0.200E-01
RMM: 3 -0.720213586323E-01 0.41606E-02 -0.89619E-04 13619 0.254E-02 0.103E-01
RMM: 4 -0.685096059751E-01 0.35118E-02 -0.43180E-04 13766 0.174E-02 0.225E-02
RMM: 5 -0.686390894042E-01 -0.12948E-03 -0.15729E-05 14616 0.390E-03 0.894E-03
RMM: 6 -0.689676171258E-01 -0.32853E-03 -0.20370E-06 14567 0.136E-03 0.298E-03
RMM: 7 -0.691318823887E-01 -0.16427E-03 -0.38443E-07 14709 0.576E-04 0.617E-04
RMM: 8 -0.691451024632E-01 -0.13220E-04 -0.41870E-08 15079 0.165E-04 0.234E-04
RMM: 9 -0.691481018031E-01 -0.29993E-05 -0.24680E-08 15281 0.831E-05 0.113E-04
first order change of Fermi-energy -1.699259781147155E-002
force on displaced ion 2 direction 3 : 12.950 -7.337 -17.491
Born effective charge ion 2 direction 3 : 0.039 -0.025 0.005
Linear response progress:
Degree of freedom: 7/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113813950946E+00 -0.11381E+00 0.25576E-02 23638 0.341E-01
RMM: 2 -0.922265431798E-01 0.21587E-01 -0.11683E-02 14045 0.105E-01 0.232E-01
RMM: 3 -0.867269431979E-01 0.54996E-02 -0.23925E-03 14246 0.385E-02 0.119E-01
RMM: 4 -0.831690988078E-01 0.35578E-02 -0.55921E-04 14458 0.190E-02 0.454E-02
RMM: 5 -0.819962323485E-01 0.11729E-02 -0.49238E-05 14539 0.623E-03 0.139E-02
RMM: 6 -0.818963981238E-01 0.99834E-04 -0.58168E-06 14732 0.203E-03 0.464E-03
RMM: 7 -0.819764390261E-01 -0.80041E-04 -0.10229E-06 14874 0.818E-04 0.165E-03
RMM: 8 -0.820387665856E-01 -0.62328E-04 -0.39537E-07 14764 0.403E-04 0.519E-04
RMM: 9 -0.820456301181E-01 -0.68635E-05 -0.32367E-07 15467 0.157E-04 0.295E-04
first order change of Fermi-energy -1.662848358355840E-002
force on displaced ion 3 direction 1 : -51.962 -4.548 8.392
Born effective charge ion 3 direction 1 : -0.591 -0.192 0.053
Linear response progress:
Degree of freedom: 8/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.128138360178E+00 -0.12814E+00 0.41048E-02 24084 0.366E-01
RMM: 2 -0.100689656327E+00 0.27449E-01 -0.13057E-02 13987 0.115E-01 0.287E-01
RMM: 3 -0.923504619152E-01 0.83392E-02 -0.49082E-03 14231 0.520E-02 0.141E-01
RMM: 4 -0.881713900654E-01 0.41791E-02 -0.53668E-04 14304 0.202E-02 0.625E-02
RMM: 5 -0.858925055386E-01 0.22789E-02 -0.10486E-04 14278 0.881E-03 0.154E-02
RMM: 6 -0.856393616579E-01 0.25314E-03 -0.63229E-06 14804 0.234E-03 0.569E-03
RMM: 7 -0.857445458443E-01 -0.10518E-03 -0.15582E-06 14413 0.108E-03 0.131E-03
RMM: 8 -0.857743701925E-01 -0.29824E-04 -0.25242E-07 15136 0.321E-04 0.570E-04
RMM: 9 -0.857754573475E-01 -0.10872E-05 -0.31384E-07 15181 0.143E-04 0.282E-04
first order change of Fermi-energy -7.430661310758868E-003
force on displaced ion 3 direction 2 : -4.549 -69.663 -8.689
Born effective charge ion 3 direction 2 : -0.394 -0.219 -0.084
Linear response progress:
Degree of freedom: 9/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.800724170212E-01 -0.80072E-01 -0.18805E-03 19365 0.265E-01
RMM: 2 -0.757690305758E-01 0.43034E-02 -0.52155E-03 14122 0.624E-02 0.197E-01
RMM: 3 -0.716727745719E-01 0.40963E-02 -0.82606E-04 13963 0.242E-02 0.101E-01
RMM: 4 -0.680813089582E-01 0.35915E-02 -0.45921E-04 14124 0.174E-02 0.208E-02
RMM: 5 -0.684062635841E-01 -0.32495E-03 -0.15063E-05 14761 0.371E-03 0.738E-03
RMM: 6 -0.686732454740E-01 -0.26698E-03 -0.14883E-06 14797 0.118E-03 0.246E-03
RMM: 7 -0.687938123558E-01 -0.12057E-03 -0.29344E-07 14767 0.480E-04 0.672E-04
RMM: 8 -0.688188777385E-01 -0.25065E-04 -0.52572E-08 15109 0.172E-04 0.237E-04
RMM: 9 -0.688190317769E-01 -0.15404E-06 -0.27849E-08 15326 0.838E-05 0.118E-04
first order change of Fermi-energy 1.456508042327886E-002
force on displaced ion 3 direction 3 : 8.394 -8.690 -17.060
Born effective charge ion 3 direction 3 : 0.030 0.014 -0.012
Linear response progress:
Degree of freedom: 10/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.147391981254E+00 -0.14739E+00 -0.84615E-02 24452 0.443E-01
RMM: 2 -0.927075843411E-01 0.54684E-01 -0.16293E-02 13911 0.119E-01 0.314E-01
RMM: 3 -0.898953845193E-01 0.28122E-02 -0.27212E-03 14057 0.445E-02 0.168E-01
RMM: 4 -0.872993720452E-01 0.25960E-02 -0.43867E-04 14470 0.181E-02 0.740E-02
RMM: 5 -0.855353024805E-01 0.17641E-02 -0.17612E-04 14482 0.115E-02 0.142E-02
RMM: 6 -0.855644660035E-01 -0.29164E-04 -0.13620E-05 15022 0.274E-03 0.726E-03
RMM: 7 -0.856968468193E-01 -0.13238E-03 -0.64984E-06 14492 0.175E-03 0.289E-03
RMM: 8 -0.857007975237E-01 -0.39507E-05 -0.32831E-06 15035 0.862E-04 0.142E-03
first order change of Fermi-energy -1.468807425053509E-003
force on displaced ion 4 direction 1 : -76.536 18.873 20.020
Born effective charge ion 4 direction 1 : 2.112 -0.021 -0.153
Linear response progress:
Degree of freedom: 11/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107341168828E+00 -0.10734E+00 0.19467E-01 24090 0.424E-01
RMM: 2 -0.833107983441E-01 0.24030E-01 -0.15358E-02 14031 0.120E-01 0.253E-01
RMM: 3 -0.815490808612E-01 0.17617E-02 -0.13067E-03 14248 0.319E-02 0.141E-01
RMM: 4 -0.794850515081E-01 0.20640E-02 -0.51912E-04 14454 0.208E-02 0.395E-02
RMM: 5 -0.791030726661E-01 0.38198E-03 -0.72225E-06 14838 0.672E-03 0.148E-02
RMM: 6 -0.792775201598E-01 -0.17445E-03 0.45699E-05 14767 0.279E-03 0.624E-03
RMM: 7 -0.794164219967E-01 -0.13890E-03 0.92240E-05 14819 0.141E-03 0.225E-03
RMM: 8 -0.794644254952E-01 -0.48003E-04 0.10639E-04 15142 0.829E-04 0.116E-03
RMM: 9 -0.794743356847E-01 -0.99102E-05 0.10640E-04 15525 0.419E-04 0.694E-04
RMM: 10 -0.794807303230E-01 -0.63946E-05 0.13867E-04 15663 0.487E-04 0.332E-04
RMM: 11 -0.794901195092E-01 -0.93892E-05 0.14347E-04 16083 0.269E-04 0.164E-04
RMM: 12 -0.794943520577E-01 -0.42325E-05 0.16460E-04 16711 0.195E-04 0.764E-05
RMM: 13 -0.794931315866E-01 0.12205E-05 0.18856E-04 17142 0.174E-04 0.447E-05
RMM: 14 -0.794904140004E-01 0.27176E-05 0.21307E-04 17620 0.170E-04 0.239E-05
RMM: 15 -0.794881306924E-01 0.22833E-05 0.23412E-04 18148 0.165E-04 0.129E-05
first order change of Fermi-energy 3.601781703279627E-002
force on displaced ion 4 direction 2 : 18.921 -54.121 -11.650
Born effective charge ion 4 direction 2 : -0.146 1.946 0.308
Linear response progress:
Degree of freedom: 12/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.721968030597E-01 -0.72197E-01 0.55622E-02 20905 0.307E-01
RMM: 2 -0.668199453874E-01 0.53769E-02 -0.63492E-03 14028 0.739E-02 0.201E-01
RMM: 3 -0.666932590030E-01 0.12669E-03 -0.51773E-04 14093 0.215E-02 0.114E-01
RMM: 4 -0.660699933558E-01 0.62327E-03 -0.17087E-04 14198 0.126E-02 0.299E-02
RMM: 5 -0.660989778987E-01 -0.28985E-04 -0.24645E-05 14768 0.464E-03 0.889E-03
RMM: 6 -0.665491141972E-01 -0.45014E-03 -0.18547E-06 14807 0.177E-03 0.330E-03
RMM: 7 -0.667136995927E-01 -0.16459E-03 0.21773E-06 14759 0.827E-04 0.135E-03
RMM: 8 -0.667247869164E-01 -0.11087E-04 0.32942E-06 15225 0.345E-04 0.803E-04
RMM: 9 -0.667121470431E-01 0.12640E-04 0.36913E-06 15360 0.359E-04 0.368E-04
RMM: 10 -0.667021254907E-01 0.10022E-04 0.38893E-06 15882 0.235E-04 0.218E-04
RMM: 11 -0.667006020578E-01 0.15234E-05 0.47869E-06 16037 0.157E-04 0.102E-04
first order change of Fermi-energy -2.392063066043448E-002
force on displaced ion 4 direction 3 : 20.048 -11.640 -25.585
Born effective charge ion 4 direction 3 : -0.401 0.326 0.486
Linear response progress:
Degree of freedom: 13/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117765279016E+00 -0.11777E+00 0.60688E-02 22830 0.338E-01
RMM: 2 -0.959124855457E-01 0.21853E-01 -0.10810E-02 14072 0.977E-02 0.271E-01
RMM: 3 -0.886825797820E-01 0.72299E-02 -0.39155E-03 14385 0.453E-02 0.135E-01
RMM: 4 -0.844532365124E-01 0.42293E-02 -0.58274E-04 14379 0.190E-02 0.532E-02
RMM: 5 -0.826130424206E-01 0.18402E-02 -0.73385E-05 14330 0.720E-03 0.112E-02
RMM: 6 -0.825832259226E-01 0.29816E-04 -0.37125E-06 14943 0.190E-03 0.495E-03
RMM: 7 -0.826793392673E-01 -0.96113E-04 0.15299E-07 14593 0.911E-04 0.137E-03
RMM: 8 -0.827248881310E-01 -0.45549E-04 0.97863E-07 15201 0.345E-04 0.535E-04
RMM: 9 -0.827238241416E-01 0.10640E-05 0.55815E-07 15187 0.162E-04 0.226E-04
first order change of Fermi-energy 1.576979622952557E-003
force on displaced ion 5 direction 1 : -62.424 4.710 8.553
Born effective charge ion 5 direction 1 : 0.133 -0.038 -0.009
Linear response progress:
Degree of freedom: 14/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118451241070E+00 -0.11845E+00 0.34919E-02 22771 0.328E-01
RMM: 2 -0.951164895895E-01 0.23335E-01 -0.10219E-02 14200 0.941E-02 0.265E-01
RMM: 3 -0.886832200324E-01 0.64333E-02 -0.33816E-03 14360 0.421E-02 0.134E-01
RMM: 4 -0.845387878938E-01 0.41444E-02 -0.53374E-04 14263 0.181E-02 0.500E-02
RMM: 5 -0.827767749138E-01 0.17620E-02 -0.57885E-05 14364 0.641E-03 0.103E-02
RMM: 6 -0.828021521204E-01 -0.25377E-04 -0.24473E-06 14928 0.182E-03 0.408E-03
RMM: 7 -0.828793951437E-01 -0.77243E-04 0.95334E-07 14821 0.809E-04 0.144E-03
RMM: 8 -0.829204530741E-01 -0.41058E-04 0.18246E-06 15022 0.378E-04 0.521E-04
RMM: 9 -0.829192171233E-01 0.12360E-05 0.22041E-06 15289 0.172E-04 0.248E-04
first order change of Fermi-energy 2.706271799145510E-002
force on displaced ion 5 direction 2 : 4.710 -65.260 -10.150
Born effective charge ion 5 direction 2 : -0.018 0.128 0.083
Linear response progress:
Degree of freedom: 15/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.755128769084E-01 -0.75513E-01 -0.87465E-03 17649 0.238E-01
RMM: 2 -0.717659584304E-01 0.37469E-02 -0.47868E-03 13911 0.520E-02 0.188E-01
RMM: 3 -0.685655680911E-01 0.32004E-02 -0.56019E-04 13532 0.195E-02 0.101E-01
RMM: 4 -0.652823585805E-01 0.32832E-02 -0.46848E-04 13808 0.163E-02 0.170E-02
RMM: 5 -0.661642068364E-01 -0.88185E-03 -0.15693E-05 14731 0.358E-03 0.487E-03
RMM: 6 -0.663611754979E-01 -0.19697E-03 -0.61623E-07 14961 0.822E-04 0.129E-03
RMM: 7 -0.664301986346E-01 -0.69023E-04 -0.68318E-08 15033 0.310E-04 0.431E-04
RMM: 8 -0.664433890545E-01 -0.13190E-04 -0.64384E-08 15116 0.132E-04 0.192E-04
RMM: 9 -0.664406193499E-01 0.27697E-05 -0.11707E-07 15172 0.845E-05 0.816E-05
first order change of Fermi-energy -9.523802751665311E-003
force on displaced ion 5 direction 3 : 8.555 -10.153 -16.691
Born effective charge ion 5 direction 3 : -0.055 -0.023 -0.090
Linear response progress:
Degree of freedom: 16/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130380922565E+00 -0.13038E+00 0.40075E-02 24002 0.369E-01
RMM: 2 -0.101414809188E+00 0.28966E-01 -0.13990E-02 14006 0.117E-01 0.291E-01
RMM: 3 -0.929621977988E-01 0.84526E-02 -0.50725E-03 14225 0.523E-02 0.143E-01
RMM: 4 -0.887738692400E-01 0.41883E-02 -0.54732E-04 14321 0.204E-02 0.633E-02
RMM: 5 -0.864479167424E-01 0.23260E-02 -0.10729E-04 14459 0.892E-03 0.154E-02
RMM: 6 -0.861789337855E-01 0.26898E-03 -0.16667E-06 14844 0.230E-03 0.566E-03
RMM: 7 -0.862744920046E-01 -0.95558E-04 0.58428E-06 14688 0.107E-03 0.137E-03
RMM: 8 -0.863104298388E-01 -0.35938E-04 0.93603E-06 15173 0.335E-04 0.550E-04
RMM: 9 -0.863103278876E-01 0.10195E-06 0.13265E-05 15147 0.166E-04 0.239E-04
first order change of Fermi-energy -8.156678570070408E-003
force on displaced ion 6 direction 1 : -71.016 1.796 6.691
Born effective charge ion 6 direction 1 : -0.212 -0.263 -0.099
Linear response progress:
Degree of freedom: 17/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112355432500E+00 -0.11236E+00 0.35858E-02 23744 0.334E-01
RMM: 2 -0.923619944540E-01 0.19993E-01 -0.11801E-02 14029 0.103E-01 0.234E-01
RMM: 3 -0.867400871616E-01 0.56219E-02 -0.24041E-03 14326 0.383E-02 0.119E-01
RMM: 4 -0.829577228885E-01 0.37824E-02 -0.57150E-04 14541 0.190E-02 0.432E-02
RMM: 5 -0.818391535477E-01 0.11186E-02 -0.38627E-05 14582 0.565E-03 0.101E-02
RMM: 6 -0.818275936513E-01 0.11560E-04 -0.30701E-06 14940 0.163E-03 0.389E-03
RMM: 7 -0.819107993954E-01 -0.83206E-04 -0.42312E-07 14854 0.700E-04 0.153E-03
RMM: 8 -0.819766342190E-01 -0.65835E-04 -0.72516E-07 14968 0.408E-04 0.445E-04
RMM: 9 -0.819733039472E-01 0.33303E-05 -0.86495E-07 15616 0.155E-04 0.234E-04
first order change of Fermi-energy 1.561476211505708E-002
force on displaced ion 6 direction 2 : 1.796 -52.826 -10.855
Born effective charge ion 6 direction 2 : -0.183 -0.397 -0.102
Linear response progress:
Degree of freedom: 18/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.805144121549E-01 -0.80514E-01 0.66853E-04 19679 0.264E-01
RMM: 2 -0.762323401889E-01 0.42821E-02 -0.51302E-03 14098 0.623E-02 0.200E-01
RMM: 3 -0.720568106787E-01 0.41755E-02 -0.90501E-04 14275 0.248E-02 0.103E-01
RMM: 4 -0.684699111787E-01 0.35869E-02 -0.44747E-04 14082 0.172E-02 0.220E-02
RMM: 5 -0.686486678691E-01 -0.17876E-03 -0.14834E-05 14831 0.378E-03 0.824E-03
RMM: 6 -0.689493315332E-01 -0.30066E-03 -0.18698E-06 14748 0.128E-03 0.288E-03
RMM: 7 -0.690956413469E-01 -0.14631E-03 -0.38866E-07 14770 0.548E-04 0.694E-04
RMM: 8 -0.691143665841E-01 -0.18725E-04 -0.64299E-08 15209 0.183E-04 0.236E-04
RMM: 9 -0.691171214005E-01 -0.27548E-05 -0.35146E-08 15459 0.865E-05 0.118E-04
first order change of Fermi-energy -2.073802136914882E-003
force on displaced ion 6 direction 3 : 6.693 -10.856 -17.067
Born effective charge ion 6 direction 3 : -0.028 -0.048 -0.005
Linear response progress:
Degree of freedom: 19/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116382011881E+00 -0.11638E+00 0.48127E-02 23823 0.350E-01
RMM: 2 -0.947324209427E-01 0.21650E-01 -0.12725E-02 14043 0.110E-01 0.242E-01
RMM: 3 -0.887503026642E-01 0.59821E-02 -0.26570E-03 14305 0.405E-02 0.123E-01
RMM: 4 -0.848403363953E-01 0.39100E-02 -0.62286E-04 14568 0.201E-02 0.462E-02
RMM: 5 -0.835954110793E-01 0.12449E-02 -0.48177E-05 14560 0.645E-03 0.134E-02
RMM: 6 -0.834750107367E-01 0.12040E-03 -0.48770E-06 14802 0.201E-03 0.452E-03
RMM: 7 -0.835476759317E-01 -0.72665E-04 -0.56654E-07 14948 0.787E-04 0.168E-03
RMM: 8 -0.836150269671E-01 -0.67351E-04 -0.91344E-09 14850 0.436E-04 0.432E-04
RMM: 9 -0.836153015469E-01 -0.27458E-06 0.21959E-07 15663 0.147E-04 0.252E-04
first order change of Fermi-energy 7.204309455222102E-004
force on displaced ion 7 direction 1 : -57.984 -5.048 4.486
Born effective charge ion 7 direction 1 : -0.519 -0.001 0.050
Linear response progress:
Degree of freedom: 20/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.130541153186E+00 -0.13054E+00 0.28514E-02 24088 0.363E-01
RMM: 2 -0.101471749110E+00 0.29069E-01 -0.13820E-02 13914 0.116E-01 0.296E-01
RMM: 3 -0.927562253989E-01 0.87155E-02 -0.52785E-03 14231 0.527E-02 0.145E-01
RMM: 4 -0.883234277028E-01 0.44328E-02 -0.57790E-04 14340 0.205E-02 0.629E-02
RMM: 5 -0.859645649323E-01 0.23589E-02 -0.10691E-04 14261 0.886E-03 0.145E-02
RMM: 6 -0.857648819433E-01 0.19968E-03 -0.55420E-06 14818 0.225E-03 0.579E-03
RMM: 7 -0.858692671233E-01 -0.10439E-03 -0.16189E-06 14476 0.110E-03 0.119E-03
RMM: 8 -0.858992233092E-01 -0.29956E-04 -0.17397E-07 15136 0.291E-04 0.535E-04
RMM: 9 -0.858958842954E-01 0.33390E-05 -0.12613E-07 14957 0.150E-04 0.185E-04
first order change of Fermi-energy -1.660316071188106E-002
force on displaced ion 7 direction 2 : -5.047 -70.320 -14.453
Born effective charge ion 7 direction 2 : -0.160 -0.006 -0.024
Linear response progress:
Degree of freedom: 21/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.805967374542E-01 -0.80597E-01 -0.36669E-03 19351 0.264E-01
RMM: 2 -0.760432658251E-01 0.45535E-02 -0.52102E-03 13984 0.615E-02 0.200E-01
RMM: 3 -0.720251767918E-01 0.40181E-02 -0.86602E-04 13639 0.249E-02 0.103E-01
RMM: 4 -0.685554803011E-01 0.34697E-02 -0.45126E-04 13929 0.174E-02 0.231E-02
RMM: 5 -0.686617842427E-01 -0.10630E-03 -0.16948E-05 14758 0.398E-03 0.993E-03
RMM: 6 -0.690026792003E-01 -0.34089E-03 -0.24869E-06 14430 0.146E-03 0.324E-03
RMM: 7 -0.691742096197E-01 -0.17153E-03 -0.46233E-07 14672 0.596E-04 0.649E-04
RMM: 8 -0.691940685516E-01 -0.19859E-04 -0.66263E-08 15109 0.171E-04 0.286E-04
RMM: 9 -0.691964504782E-01 -0.23819E-05 -0.70300E-08 15177 0.923E-05 0.130E-04
first order change of Fermi-energy -2.007031749936550E-002
force on displaced ion 7 direction 3 : 4.486 -14.455 -17.695
Born effective charge ion 7 direction 3 : 0.020 -0.028 -0.047
Linear response progress:
Degree of freedom: 22/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119181246248E+00 -0.11918E+00 0.47583E-02 22936 0.330E-01
RMM: 2 -0.960057725829E-01 0.23175E-01 -0.10899E-02 14047 0.966E-02 0.271E-01
RMM: 3 -0.888271289125E-01 0.71786E-02 -0.39104E-03 14205 0.453E-02 0.136E-01
RMM: 4 -0.845651189160E-01 0.42620E-02 -0.58466E-04 14213 0.189E-02 0.531E-02
RMM: 5 -0.826957879164E-01 0.18693E-02 -0.71982E-05 14303 0.703E-03 0.107E-02
RMM: 6 -0.826914412976E-01 0.43466E-05 -0.35736E-06 14891 0.181E-03 0.469E-03
first order change of Fermi-energy 2.515689651523267E-002
force on displaced ion 8 direction 1 : -63.256 2.612 10.184
Born effective charge ion 8 direction 1 : 0.175 -0.061 -0.014
Linear response progress:
Degree of freedom: 23/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118465522801E+00 -0.11847E+00 0.33498E-02 22914 0.327E-01
RMM: 2 -0.950650637927E-01 0.23400E-01 -0.10778E-02 14123 0.952E-02 0.268E-01
RMM: 3 -0.885798696385E-01 0.64852E-02 -0.34772E-03 14314 0.422E-02 0.136E-01
RMM: 4 -0.843131557464E-01 0.42667E-02 -0.61515E-04 14249 0.187E-02 0.497E-02
RMM: 5 -0.826688296303E-01 0.16443E-02 -0.56980E-05 14261 0.631E-03 0.109E-02
RMM: 6 -0.826600968922E-01 0.87327E-05 -0.41531E-06 14947 0.183E-03 0.452E-03
first order change of Fermi-energy -3.726241238544148E-003
force on displaced ion 8 direction 2 : 2.611 -65.828 -12.090
Born effective charge ion 8 direction 2 : -0.071 0.100 0.069
Linear response progress:
Degree of freedom: 24/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.759710002501E-01 -0.75971E-01 -0.23540E-03 17972 0.241E-01
RMM: 2 -0.722391924751E-01 0.37318E-02 -0.44919E-03 13689 0.524E-02 0.195E-01
RMM: 3 -0.687950213396E-01 0.34442E-02 -0.74580E-04 13398 0.226E-02 0.103E-01
RMM: 4 -0.657627354114E-01 0.30323E-02 -0.42699E-04 13748 0.163E-02 0.208E-02
RMM: 5 -0.661054441673E-01 -0.34271E-03 -0.10244E-05 14428 0.318E-03 0.788E-03
RMM: 6 -0.665928557241E-01 -0.48741E-03 -0.25270E-06 14382 0.144E-03 0.153E-03
RMM: 7 -0.666413918743E-01 -0.48536E-04 -0.21782E-07 15036 0.367E-04 0.590E-04
RMM: 8 -0.666610430335E-01 -0.19651E-04 -0.99213E-08 15036 0.177E-04 0.237E-04
RMM: 9 -0.666649446156E-01 -0.39016E-05 -0.36607E-07 15075 0.914E-05 0.133E-04
first order change of Fermi-energy 9.506858706775922E-003
force on displaced ion 8 direction 3 : 10.129 -12.020 -17.240
Born effective charge ion 8 direction 3 : -0.075 0.045 -0.034
Linear response progress:
Degree of freedom: 25/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.142968459378E+00 -0.14297E+00 -0.43283E-02 24038 0.432E-01
RMM: 2 -0.934740808680E-01 0.49494E-01 -0.16138E-02 13973 0.119E-01 0.295E-01
RMM: 3 -0.906954200143E-01 0.27787E-02 -0.21736E-03 14156 0.406E-02 0.161E-01
RMM: 4 -0.879512897494E-01 0.27441E-02 -0.39530E-04 14612 0.181E-02 0.616E-02
RMM: 5 -0.865583903544E-01 0.13929E-02 -0.10948E-04 14441 0.979E-03 0.136E-02
RMM: 6 -0.865968802436E-01 -0.38490E-04 -0.32576E-06 15130 0.232E-03 0.702E-03
RMM: 7 -0.867167919164E-01 -0.11991E-03 0.25911E-06 14553 0.169E-03 0.242E-03
RMM: 8 -0.867177744021E-01 -0.98249E-06 0.64402E-06 15213 0.713E-04 0.129E-03
first order change of Fermi-energy 6.273315064135865E-002
force on displaced ion 9 direction 1 : -77.281 17.440 14.797
Born effective charge ion 9 direction 1 : 1.431 -0.294 -0.477
Linear response progress:
Degree of freedom: 26/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109296664751E+00 -0.10930E+00 0.12551E-01 24562 0.421E-01
RMM: 2 -0.820177366705E-01 0.27279E-01 -0.13216E-02 14246 0.118E-01 0.259E-01
RMM: 3 -0.799800289932E-01 0.20377E-02 -0.13191E-03 14390 0.324E-02 0.144E-01
RMM: 4 -0.777587984671E-01 0.22212E-02 -0.49121E-04 14473 0.207E-02 0.422E-02
RMM: 5 -0.771822893914E-01 0.57651E-03 -0.63610E-05 14850 0.671E-03 0.147E-02
RMM: 6 -0.773092432339E-01 -0.12695E-03 -0.14982E-05 14744 0.271E-03 0.626E-03
RMM: 7 -0.774306630852E-01 -0.12142E-03 -0.99268E-06 14723 0.142E-03 0.242E-03
RMM: 8 -0.774498619842E-01 -0.19199E-04 -0.91487E-06 15059 0.839E-04 0.122E-03
RMM: 9 -0.774340458303E-01 0.15816E-04 -0.88661E-06 15328 0.431E-04 0.667E-04
RMM: 10 -0.774154884663E-01 0.18557E-04 -0.79235E-06 15438 0.372E-04 0.350E-04
RMM: 11 -0.774138748120E-01 0.16137E-05 -0.60448E-06 15909 0.224E-04 0.143E-04
first order change of Fermi-energy 2.647152312151846E-002
force on displaced ion 9 direction 2 : 17.453 -49.949 -16.510
Born effective charge ion 9 direction 2 : 0.498 1.775 0.931
Linear response progress:
Degree of freedom: 27/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.722018004712E-01 -0.72202E-01 0.11142E-01 22423 0.330E-01
RMM: 2 -0.687479060160E-01 0.34539E-02 -0.73911E-03 14133 0.820E-02 0.208E-01
RMM: 3 -0.681871475645E-01 0.56076E-03 -0.58008E-04 14013 0.229E-02 0.117E-01
RMM: 4 -0.670798316820E-01 0.11073E-02 -0.23531E-04 14226 0.144E-02 0.263E-02
RMM: 5 -0.671708635722E-01 -0.91032E-04 -0.22116E-05 14865 0.430E-03 0.959E-03
RMM: 6 -0.676234618421E-01 -0.45260E-03 -0.52962E-06 14769 0.196E-03 0.327E-03
RMM: 7 -0.677494041021E-01 -0.12594E-03 -0.13058E-06 14909 0.793E-04 0.143E-03
RMM: 8 -0.677716864592E-01 -0.22282E-04 -0.76486E-07 15016 0.404E-04 0.740E-04
RMM: 9 -0.677587246093E-01 0.12962E-04 -0.34518E-07 15208 0.289E-04 0.381E-04
RMM: 10 -0.677417871287E-01 0.16937E-04 -0.16839E-06 15703 0.202E-04 0.207E-04
RMM: 11 -0.677418124184E-01 -0.25290E-07 -0.13157E-07 16032 0.136E-04 0.915E-05
first order change of Fermi-energy -8.389714492906819E-003
force on displaced ion 9 direction 3 : 14.811 -16.509 -27.052
Born effective charge ion 9 direction 3 : -0.091 0.582 0.678
Linear response progress:
Degree of freedom: 28/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107652673865E+00 -0.10765E+00 0.10683E-01 23816 0.396E-01
RMM: 2 -0.812787239522E-01 0.26374E-01 -0.16097E-02 14186 0.120E-01 0.221E-01
RMM: 3 -0.799398842085E-01 0.13388E-02 -0.13496E-03 14493 0.311E-02 0.124E-01
RMM: 4 -0.788138672220E-01 0.11260E-02 -0.33391E-04 14653 0.174E-02 0.463E-02
RMM: 5 -0.782764973415E-01 0.53737E-03 -0.41215E-05 14838 0.631E-03 0.146E-02
RMM: 6 -0.783202366590E-01 -0.43739E-04 0.22275E-06 14875 0.267E-03 0.575E-03
RMM: 7 -0.784278868023E-01 -0.10765E-03 0.11503E-05 14796 0.122E-03 0.208E-03
RMM: 8 -0.784626758407E-01 -0.34789E-04 0.16358E-05 15132 0.681E-04 0.816E-04
RMM: 9 -0.784472245719E-01 0.15451E-04 0.20892E-05 15252 0.393E-04 0.372E-04
RMM: 10 -0.784416874159E-01 0.55372E-05 0.22149E-05 15814 0.214E-04 0.212E-04
first order change of Fermi-energy 0.118302420396077
force on displaced ion 10 direction 1 : -43.065 8.578 2.079
Born effective charge ion 10 direction 1 : 2.090 0.037 -0.090
Linear response progress:
Degree of freedom: 29/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.156262458610E+00 -0.15626E+00 -0.81713E-02 23713 0.458E-01
RMM: 2 -0.953635254408E-01 0.60899E-01 -0.18377E-02 13951 0.122E-01 0.332E-01
RMM: 3 -0.918697100097E-01 0.34938E-02 -0.22452E-03 14144 0.423E-02 0.179E-01
RMM: 4 -0.880650473727E-01 0.38047E-02 -0.60015E-04 14616 0.215E-02 0.608E-02
RMM: 5 -0.866376616677E-01 0.14274E-02 -0.12491E-04 14499 0.103E-02 0.156E-02
RMM: 6 -0.867201769591E-01 -0.82515E-04 -0.24955E-06 15045 0.276E-03 0.759E-03
RMM: 7 -0.868375033443E-01 -0.11733E-03 0.12369E-06 14491 0.194E-03 0.254E-03
RMM: 8 -0.868255241208E-01 0.11979E-04 0.39627E-06 15198 0.705E-04 0.133E-03
RMM: 9 -0.868037098119E-01 0.21814E-04 -0.49457E-06 15016 0.543E-04 0.606E-04
RMM: 10 -0.867986113336E-01 0.50985E-05 -0.71831E-06 15601 0.309E-04 0.338E-04
first order change of Fermi-energy -5.452686805837992E-002
force on displaced ion 10 direction 2 : 8.567 -84.387 -19.489
Born effective charge ion 10 direction 2 : -0.541 1.431 0.435
Linear response progress:
Degree of freedom: 30/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.715279353240E-01 -0.71528E-01 0.32464E-02 20539 0.296E-01
RMM: 2 -0.660715504514E-01 0.54564E-02 -0.58120E-03 14194 0.701E-02 0.188E-01
RMM: 3 -0.658686849876E-01 0.20287E-03 -0.34636E-04 14471 0.182E-02 0.107E-01
RMM: 4 -0.649965140331E-01 0.87217E-03 -0.18356E-04 14168 0.132E-02 0.171E-02
RMM: 5 -0.652938472944E-01 -0.29733E-03 -0.91938E-06 15005 0.300E-03 0.774E-03
RMM: 6 -0.657415829635E-01 -0.44774E-03 -0.19580E-06 14770 0.152E-03 0.252E-03
RMM: 7 -0.658736498792E-01 -0.13207E-03 0.32240E-07 15070 0.660E-04 0.995E-04
RMM: 8 -0.658704933336E-01 0.31565E-05 0.13659E-06 15128 0.327E-04 0.410E-04
first order change of Fermi-energy -1.576653103483316E-002
force on displaced ion 10 direction 3 : 2.075 -19.482 -23.524
Born effective charge ion 10 direction 3 : -0.326 0.313 0.470
Linear response progress:
Degree of freedom: 31/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115379895808E+00 -0.11538E+00 0.82310E-02 23908 0.403E-01
RMM: 2 -0.901871407491E-01 0.25193E-01 -0.13765E-02 14141 0.127E-01 0.263E-01
RMM: 3 -0.846991367118E-01 0.54880E-02 -0.28758E-03 14563 0.444E-02 0.135E-01
RMM: 4 -0.809125625037E-01 0.37866E-02 -0.53799E-04 14669 0.205E-02 0.495E-02
RMM: 5 -0.794807856887E-01 0.14318E-02 -0.58634E-05 14646 0.717E-03 0.109E-02
RMM: 6 -0.795696619095E-01 -0.88876E-04 -0.45580E-06 14917 0.201E-03 0.488E-03
RMM: 7 -0.796989598676E-01 -0.12930E-03 -0.14586E-06 14701 0.108E-03 0.157E-03
RMM: 8 -0.797320275832E-01 -0.33068E-04 -0.26769E-07 15132 0.438E-04 0.702E-04
RMM: 9 -0.797216147741E-01 0.10413E-04 -0.10029E-06 15234 0.249E-04 0.315E-04
RMM: 10 -0.797179908390E-01 0.36239E-05 -0.33556E-07 15695 0.160E-04 0.186E-04
first order change of Fermi-energy 0.118093689142063
force on displaced ion 11 direction 1 : -58.729 4.033 -1.051
Born effective charge ion 11 direction 1 : 0.471 0.278 0.166
Linear response progress:
Degree of freedom: 32/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111799563918E+00 -0.11180E+00 0.52208E-02 23437 0.370E-01
RMM: 2 -0.919039092839E-01 0.19896E-01 -0.11383E-02 14100 0.113E-01 0.245E-01
RMM: 3 -0.862721559349E-01 0.56318E-02 -0.29402E-03 14504 0.436E-02 0.124E-01
RMM: 4 -0.828797637831E-01 0.33924E-02 -0.38142E-04 14668 0.179E-02 0.500E-02
RMM: 5 -0.812727445134E-01 0.16070E-02 -0.55557E-05 14413 0.710E-03 0.933E-03
RMM: 6 -0.813252039865E-01 -0.52459E-04 -0.33761E-06 14928 0.178E-03 0.428E-03
RMM: 7 -0.814504847006E-01 -0.12528E-03 -0.10340E-06 14742 0.932E-04 0.111E-03
RMM: 8 -0.814833556154E-01 -0.32871E-04 -0.94359E-08 15267 0.303E-04 0.518E-04
RMM: 9 -0.814800062913E-01 0.33493E-05 -0.18338E-07 15158 0.174E-04 0.213E-04
first order change of Fermi-energy 1.233583492297186E-002
force on displaced ion 11 direction 2 : 4.032 -52.011 -20.348
Born effective charge ion 11 direction 2 : 0.269 0.100 0.085
Linear response progress:
Degree of freedom: 33/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.879225840574E-01 -0.87923E-01 0.26804E-02 21906 0.315E-01
RMM: 2 -0.802949727214E-01 0.76276E-02 -0.76906E-03 14227 0.831E-02 0.185E-01
RMM: 3 -0.766884968252E-01 0.36065E-02 -0.11711E-03 14648 0.283E-02 0.979E-02
RMM: 4 -0.737822066433E-01 0.29063E-02 -0.27492E-04 14587 0.145E-02 0.296E-02
RMM: 5 -0.731426377982E-01 0.63957E-03 -0.22224E-05 14817 0.432E-03 0.725E-03
RMM: 6 -0.734028715692E-01 -0.26023E-03 -0.22739E-06 14941 0.140E-03 0.259E-03
RMM: 7 -0.735096385200E-01 -0.10677E-03 -0.40731E-07 14927 0.581E-04 0.731E-04
RMM: 8 -0.735191232493E-01 -0.94847E-05 -0.57271E-08 15335 0.187E-04 0.334E-04
first order change of Fermi-energy 3.435047528992374E-002
force on displaced ion 11 direction 3 : -1.051 -20.350 -25.096
Born effective charge ion 11 direction 3 : 0.262 0.087 0.080
Linear response progress:
Degree of freedom: 34/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.120078053807E+00 -0.12008E+00 0.26354E-02 22425 0.357E-01
RMM: 2 -0.963477286594E-01 0.23730E-01 -0.10072E-02 13990 0.988E-02 0.262E-01
RMM: 3 -0.898439410696E-01 0.65038E-02 -0.29958E-03 14258 0.419E-02 0.134E-01
RMM: 4 -0.849922876622E-01 0.48517E-02 -0.76450E-04 14271 0.215E-02 0.433E-02
RMM: 5 -0.835891005534E-01 0.14032E-02 -0.47842E-05 14594 0.597E-03 0.103E-02
RMM: 6 -0.836044927306E-01 -0.15392E-04 -0.72174E-06 14900 0.176E-03 0.371E-03
RMM: 7 -0.836695011179E-01 -0.65008E-04 -0.22729E-06 14972 0.793E-04 0.134E-03
RMM: 8 -0.836960122724E-01 -0.26511E-04 0.27878E-05 15284 0.357E-04 0.485E-04
RMM: 9 -0.836986993398E-01 -0.26871E-05 0.71660E-05 15840 0.181E-04 0.214E-04
first order change of Fermi-energy -2.585969120149079E-002
force on displaced ion 12 direction 1 : -70.292 2.724 -0.528
Born effective charge ion 12 direction 1 : -0.025 0.067 0.098
Linear response progress:
Degree of freedom: 35/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109427954449E+00 -0.10943E+00 0.46849E-02 22641 0.354E-01
RMM: 2 -0.914869717362E-01 0.17941E-01 -0.98258E-03 13887 0.993E-02 0.252E-01
RMM: 3 -0.847959726569E-01 0.66910E-02 -0.30129E-03 14301 0.433E-02 0.127E-01
RMM: 4 -0.802949630013E-01 0.45010E-02 -0.65685E-04 14415 0.211E-02 0.435E-02
RMM: 5 -0.790087372974E-01 0.12862E-02 -0.45260E-05 14519 0.642E-03 0.910E-03
RMM: 6 -0.790834752394E-01 -0.74738E-04 0.34170E-06 14938 0.147E-03 0.347E-03
RMM: 7 -0.792043449553E-01 -0.12087E-03 0.74060E-06 14863 0.776E-04 0.913E-04
RMM: 8 -0.792221898252E-01 -0.17845E-04 0.93140E-06 15442 0.239E-04 0.438E-04
RMM: 9 -0.792233227597E-01 -0.11329E-05 0.97596E-06 15369 0.147E-04 0.153E-04
first order change of Fermi-energy -6.052391181898820E-003
force on displaced ion 12 direction 2 : 2.724 -51.182 -21.149
Born effective charge ion 12 direction 2 : 0.261 0.076 0.158
Linear response progress:
Degree of freedom: 36/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.845614584623E-01 -0.84561E-01 0.26529E-02 20181 0.295E-01
RMM: 2 -0.788137169287E-01 0.57477E-02 -0.62673E-03 13835 0.710E-02 0.200E-01
RMM: 3 -0.744092055575E-01 0.44045E-02 -0.13458E-03 14520 0.296E-02 0.104E-01
RMM: 4 -0.708646515345E-01 0.35446E-02 -0.46327E-04 14372 0.176E-02 0.277E-02
RMM: 5 -0.705975906351E-01 0.26706E-03 -0.20167E-05 14844 0.420E-03 0.800E-03
RMM: 6 -0.709029204284E-01 -0.30533E-03 -0.17230E-06 14886 0.124E-03 0.249E-03
RMM: 7 -0.710282902266E-01 -0.12537E-03 -0.30463E-07 15051 0.527E-04 0.665E-04
RMM: 8 -0.710450486286E-01 -0.16758E-04 -0.98060E-08 15416 0.178E-04 0.273E-04
RMM: 9 -0.710477557114E-01 -0.27071E-05 -0.97968E-08 15681 0.113E-04 0.935E-05
first order change of Fermi-energy -2.395169569979760E-002
force on displaced ion 12 direction 3 : -0.528 -21.149 -24.775
Born effective charge ion 12 direction 3 : 0.125 0.037 -0.124
Linear response progress:
Degree of freedom: 37/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126868588961E+00 -0.12687E+00 0.24842E-02 23641 0.377E-01
RMM: 2 -0.994314487793E-01 0.27437E-01 -0.12005E-02 13798 0.114E-01 0.287E-01
RMM: 3 -0.905797578393E-01 0.88517E-02 -0.51204E-03 14264 0.541E-02 0.138E-01
RMM: 4 -0.859730911753E-01 0.46067E-02 -0.67812E-04 14461 0.218E-02 0.573E-02
RMM: 5 -0.838105345370E-01 0.21626E-02 -0.96105E-05 14280 0.853E-03 0.101E-02
RMM: 6 -0.837733305217E-01 0.37204E-04 -0.29848E-06 15005 0.172E-03 0.422E-03
RMM: 7 -0.838888202232E-01 -0.11549E-03 -0.89003E-07 14752 0.931E-04 0.966E-04
RMM: 8 -0.839048957311E-01 -0.16076E-04 -0.25685E-07 15532 0.274E-04 0.508E-04
RMM: 9 -0.839053534609E-01 -0.45773E-06 0.19034E-06 15396 0.172E-04 0.234E-04
first order change of Fermi-energy 1.574042662458863E-002
force on displaced ion 13 direction 1 : -64.513 -1.487 0.220
Born effective charge ion 13 direction 1 : -0.893 -0.320 -0.278
Linear response progress:
Degree of freedom: 38/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.107807712750E+00 -0.10781E+00 0.15033E-02 22028 0.336E-01
RMM: 2 -0.895241114499E-01 0.18284E-01 -0.90968E-03 13911 0.905E-02 0.235E-01
RMM: 3 -0.842193327130E-01 0.53048E-02 -0.19262E-03 14333 0.348E-02 0.121E-01
RMM: 4 -0.796815432142E-01 0.45378E-02 -0.67720E-04 14255 0.201E-02 0.323E-02
RMM: 5 -0.789230055988E-01 0.75854E-03 -0.24482E-05 14701 0.468E-03 0.866E-03
RMM: 6 -0.790619459246E-01 -0.13894E-03 -0.24857E-06 14907 0.156E-03 0.242E-03
RMM: 7 -0.791371502139E-01 -0.75204E-04 0.14890E-06 15000 0.589E-04 0.104E-03
RMM: 8 -0.791573170904E-01 -0.20167E-04 0.29709E-06 15279 0.297E-04 0.403E-04
RMM: 9 -0.791559449216E-01 0.13722E-05 0.37319E-06 15748 0.161E-04 0.211E-04
first order change of Fermi-energy -6.431032824250060E-003
force on displaced ion 13 direction 2 : -1.486 -56.674 -23.915
Born effective charge ion 13 direction 2 : 0.044 -0.008 0.070
Linear response progress:
Degree of freedom: 39/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.860682186469E-01 -0.86068E-01 0.57686E-03 19651 0.288E-01
RMM: 2 -0.795009052747E-01 0.65673E-02 -0.62958E-03 13785 0.677E-02 0.196E-01
RMM: 3 -0.750549658133E-01 0.44459E-02 -0.11125E-03 14489 0.269E-02 0.101E-01
RMM: 4 -0.711782634126E-01 0.38767E-02 -0.51072E-04 14102 0.178E-02 0.223E-02
RMM: 5 -0.711266775698E-01 0.51586E-04 -0.15350E-05 14891 0.376E-03 0.803E-03
RMM: 6 -0.714903018445E-01 -0.36362E-03 -0.30422E-06 14842 0.142E-03 0.167E-03
RMM: 7 -0.715466524254E-01 -0.56351E-04 -0.81549E-07 15267 0.406E-04 0.703E-04
RMM: 8 -0.715631468350E-01 -0.16494E-04 -0.95278E-07 15443 0.212E-04 0.266E-04
RMM: 9 -0.715671422806E-01 -0.39954E-05 -0.12091E-06 16004 0.122E-04 0.149E-04
first order change of Fermi-energy 1.530326010044103E-002
force on displaced ion 13 direction 3 : 0.220 -23.917 -25.603
Born effective charge ion 13 direction 3 : 0.038 0.157 -0.173
Linear response progress:
Degree of freedom: 40/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.109028761130E+00 -0.10903E+00 0.13891E-01 24365 0.409E-01
RMM: 2 -0.881004486629E-01 0.20928E-01 -0.12523E-02 14096 0.118E-01 0.252E-01
RMM: 3 -0.837296561430E-01 0.43708E-02 -0.22156E-03 14556 0.389E-02 0.136E-01
RMM: 4 -0.802770154763E-01 0.34526E-02 -0.47638E-04 14715 0.203E-02 0.468E-02
RMM: 5 -0.790244536699E-01 0.12526E-02 -0.28086E-05 14826 0.749E-03 0.117E-02
RMM: 6 -0.792141902584E-01 -0.18974E-03 0.54392E-05 14931 0.247E-03 0.463E-03
RMM: 7 -0.793271665705E-01 -0.11298E-03 0.83590E-05 14939 0.135E-03 0.183E-03
RMM: 8 -0.793274337669E-01 -0.26720E-06 0.10557E-04 15275 0.548E-04 0.102E-03
RMM: 9 -0.793147258291E-01 0.12708E-04 0.12609E-04 15260 0.445E-04 0.429E-04
RMM: 10 -0.793075710589E-01 0.71548E-05 0.14003E-04 15928 0.243E-04 0.225E-04
RMM: 11 -0.793063409633E-01 0.12301E-05 0.14609E-04 16519 0.157E-04 0.105E-04
RMM: 12 -0.793073761675E-01 -0.10352E-05 0.14787E-04 17113 0.132E-04 0.531E-05
RMM: 13 -0.793081699848E-01 -0.79382E-06 0.14655E-04 17476 0.123E-04 0.294E-05
RMM: 14 -0.793087098821E-01 -0.53990E-06 0.14630E-04 17809 0.120E-04 0.138E-05
first order change of Fermi-energy -9.730545888446684E-002
force on displaced ion 14 direction 1 : -61.468 2.511 3.224
Born effective charge ion 14 direction 1 : 2.722 0.619 0.641
Linear response progress:
Degree of freedom: 41/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117558867809E+00 -0.11756E+00 0.49742E-02 24560 0.390E-01
RMM: 2 -0.917731932692E-01 0.25786E-01 -0.13297E-02 14068 0.119E-01 0.262E-01
RMM: 3 -0.867737333059E-01 0.49995E-02 -0.28705E-03 14254 0.437E-02 0.137E-01
RMM: 4 -0.834357163356E-01 0.33380E-02 -0.39488E-04 14574 0.189E-02 0.524E-02
RMM: 5 -0.818905998266E-01 0.15451E-02 -0.23007E-05 14305 0.750E-03 0.934E-03
RMM: 6 -0.820071925354E-01 -0.11659E-03 0.52829E-05 15027 0.201E-03 0.377E-03
RMM: 7 -0.821072323552E-01 -0.10004E-03 0.81127E-05 14954 0.100E-03 0.139E-03
RMM: 8 -0.821190844117E-01 -0.11852E-04 0.10104E-04 15325 0.389E-04 0.750E-04
RMM: 9 -0.821091109702E-01 0.99734E-05 0.12299E-04 15222 0.336E-04 0.286E-04
RMM: 10 -0.821063641007E-01 0.27469E-05 0.13520E-04 16049 0.179E-04 0.167E-04
RMM: 11 -0.821046387534E-01 0.17253E-05 0.14319E-04 16424 0.137E-04 0.766E-05
RMM: 12 -0.821047956609E-01 -0.15691E-06 0.14282E-04 16984 0.118E-04 0.395E-05
RMM: 13 -0.821053588044E-01 -0.56314E-06 0.14266E-04 17190 0.111E-04 0.211E-05
RMM: 14 -0.821058075432E-01 -0.44874E-06 0.14109E-04 17582 0.110E-04 0.100E-05
first order change of Fermi-energy -5.428207005744312E-002
force on displaced ion 14 direction 2 : 2.511 -56.471 -18.596
Born effective charge ion 14 direction 2 : 1.663 0.502 0.447
Linear response progress:
Degree of freedom: 42/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.834412566451E-01 -0.83441E-01 0.20496E-02 20758 0.304E-01
RMM: 2 -0.765450352338E-01 0.68962E-02 -0.82283E-03 14198 0.787E-02 0.190E-01
RMM: 3 -0.739426436752E-01 0.26024E-02 -0.96669E-04 14420 0.260E-02 0.102E-01
RMM: 4 -0.716331960955E-01 0.23094E-02 -0.22392E-04 14396 0.136E-02 0.286E-02
RMM: 5 -0.712592238057E-01 0.37397E-03 -0.16249E-05 14691 0.376E-03 0.665E-03
RMM: 6 -0.715582702525E-01 -0.29905E-03 -0.18956E-06 14956 0.127E-03 0.195E-03
RMM: 7 -0.716436228961E-01 -0.85353E-04 -0.23296E-07 15040 0.462E-04 0.652E-04
RMM: 8 -0.716478655326E-01 -0.42426E-05 -0.32743E-08 15479 0.169E-04 0.329E-04
first order change of Fermi-energy -1.229594621349195E-002
force on displaced ion 14 direction 3 : 3.226 -18.595 -22.921
Born effective charge ion 14 direction 3 : -0.043 0.075 0.157
Linear response progress:
Degree of freedom: 43/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119241358390E+00 -0.11924E+00 0.36107E-02 22810 0.358E-01
RMM: 2 -0.963530702129E-01 0.22888E-01 -0.10692E-02 13992 0.100E-01 0.266E-01
RMM: 3 -0.895770131619E-01 0.67761E-02 -0.32630E-03 14313 0.439E-02 0.133E-01
RMM: 4 -0.848581378416E-01 0.47189E-02 -0.72142E-04 14373 0.212E-02 0.452E-02
RMM: 5 -0.833340193500E-01 0.15241E-02 -0.50365E-05 14526 0.631E-03 0.964E-03
RMM: 6 -0.833689330418E-01 -0.34914E-04 -0.36565E-06 14954 0.170E-03 0.312E-03
RMM: 7 -0.834476348609E-01 -0.78702E-04 -0.30162E-07 14873 0.733E-04 0.110E-03
RMM: 8 -0.834638989914E-01 -0.16264E-04 0.66347E-07 15250 0.303E-04 0.481E-04
RMM: 9 -0.834644335461E-01 -0.53455E-06 -0.25989E-07 15471 0.177E-04 0.219E-04
first order change of Fermi-energy 1.552838728881012E-002
force on displaced ion 15 direction 1 : -69.760 1.588 -0.513
Born effective charge ion 15 direction 1 : -0.338 -0.091 -0.071
Linear response progress:
Degree of freedom: 44/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115451893295E+00 -0.11545E+00 0.32507E-02 23334 0.357E-01
RMM: 2 -0.943898749947E-01 0.21062E-01 -0.11290E-02 13981 0.106E-01 0.266E-01
RMM: 3 -0.868021133092E-01 0.75878E-02 -0.39008E-03 14494 0.482E-02 0.129E-01
RMM: 4 -0.825179446504E-01 0.42842E-02 -0.59891E-04 14469 0.205E-02 0.505E-02
RMM: 5 -0.807905743136E-01 0.17274E-02 -0.63091E-05 14378 0.749E-03 0.935E-03
RMM: 6 -0.808144115787E-01 -0.23837E-04 0.10697E-05 14980 0.162E-03 0.377E-03
RMM: 7 -0.809396912447E-01 -0.12528E-03 0.17425E-05 14793 0.839E-04 0.980E-04
RMM: 8 -0.809610435484E-01 -0.21352E-04 0.20830E-05 15404 0.279E-04 0.494E-04
RMM: 9 -0.809632792347E-01 -0.22357E-05 0.23632E-05 15455 0.168E-04 0.226E-04
first order change of Fermi-energy 8.852588141727846E-003
force on displaced ion 15 direction 2 : 1.590 -55.551 -20.539
Born effective charge ion 15 direction 2 : -0.895 -0.313 -0.176
Linear response progress:
Degree of freedom: 45/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.840597090977E-01 -0.84060E-01 0.16524E-02 19924 0.285E-01
RMM: 2 -0.790570691012E-01 0.50026E-02 -0.62319E-03 13887 0.685E-02 0.201E-01
RMM: 3 -0.743079524907E-01 0.47491E-02 -0.14215E-03 14514 0.300E-02 0.102E-01
RMM: 4 -0.707551607389E-01 0.35528E-02 -0.44461E-04 14256 0.171E-02 0.284E-02
RMM: 5 -0.703895019321E-01 0.36566E-03 -0.15690E-05 14810 0.449E-03 0.801E-03
RMM: 6 -0.707350162494E-01 -0.34551E-03 0.12886E-05 14853 0.129E-03 0.216E-03
RMM: 7 -0.708459929784E-01 -0.11098E-03 0.18660E-05 15009 0.457E-04 0.564E-04
RMM: 8 -0.708538107697E-01 -0.78178E-05 0.20745E-05 15446 0.164E-04 0.275E-04
first order change of Fermi-energy 1.118189409516912E-002
force on displaced ion 15 direction 3 : -0.513 -20.543 -21.709
Born effective charge ion 15 direction 3 : -0.225 -0.110 -0.242
Linear response progress:
Degree of freedom: 46/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124210482654E+00 -0.12421E+00 0.42979E-02 23548 0.384E-01
RMM: 2 -0.980810976980E-01 0.26129E-01 -0.11968E-02 13721 0.114E-01 0.279E-01
RMM: 3 -0.898328650458E-01 0.82482E-02 -0.45883E-03 14290 0.515E-02 0.138E-01
RMM: 4 -0.848788321254E-01 0.49540E-02 -0.75330E-04 14330 0.228E-02 0.530E-02
RMM: 5 -0.829261854433E-01 0.19526E-02 -0.80189E-05 14334 0.793E-03 0.999E-03
RMM: 6 -0.829271489414E-01 -0.96350E-06 -0.33860E-06 14968 0.170E-03 0.405E-03
first order change of Fermi-energy -3.956710148836917E-002
force on displaced ion 16 direction 1 : -63.149 -0.718 -3.072
Born effective charge ion 16 direction 1 : 0.284 0.073 0.068
Linear response progress:
Degree of freedom: 47/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111484629647E+00 -0.11148E+00 -0.13726E-04 22200 0.343E-01
RMM: 2 -0.908439159116E-01 0.20641E-01 -0.90995E-03 13953 0.921E-02 0.243E-01
RMM: 3 -0.854838310737E-01 0.53601E-02 -0.21812E-03 14372 0.370E-02 0.126E-01
RMM: 4 -0.809444510739E-01 0.45394E-02 -0.73455E-04 14369 0.209E-02 0.352E-02
RMM: 5 -0.801284104094E-01 0.81604E-03 -0.27531E-05 14699 0.490E-03 0.977E-03
RMM: 6 -0.802068431822E-01 -0.78433E-04 -0.37485E-06 14865 0.160E-03 0.301E-03
RMM: 7 -0.802857260814E-01 -0.78883E-04 -0.38091E-07 15038 0.618E-04 0.120E-03
RMM: 8 -0.803179680929E-01 -0.32242E-04 0.11173E-07 15291 0.328E-04 0.384E-04
RMM: 9 -0.803209688886E-01 -0.30008E-05 0.20746E-06 16008 0.155E-04 0.199E-04
first order change of Fermi-energy -1.914601028055740E-002
force on displaced ion 16 direction 2 : -0.720 -58.943 -22.930
Born effective charge ion 16 direction 2 : 0.016 -0.076 0.023
Linear response progress:
Degree of freedom: 48/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.826408788346E-01 -0.82641E-01 0.43787E-03 18939 0.285E-01
RMM: 2 -0.769131064685E-01 0.57278E-02 -0.58811E-03 13884 0.649E-02 0.195E-01
RMM: 3 -0.730842335927E-01 0.38289E-02 -0.94333E-04 14249 0.252E-02 0.103E-01
RMM: 4 -0.693568821855E-01 0.37274E-02 -0.54776E-04 14136 0.185E-02 0.200E-02
RMM: 5 -0.696272599411E-01 -0.27038E-03 -0.14059E-05 14826 0.367E-03 0.774E-03
RMM: 6 -0.699665254238E-01 -0.33927E-03 -0.22351E-06 14770 0.133E-03 0.194E-03
RMM: 7 -0.700522446895E-01 -0.85719E-04 -0.21182E-07 15117 0.414E-04 0.687E-04
RMM: 8 -0.700749538722E-01 -0.22709E-04 -0.90982E-08 15331 0.202E-04 0.234E-04
RMM: 9 -0.700775816092E-01 -0.26277E-05 0.22877E-06 15938 0.115E-04 0.128E-04
first order change of Fermi-energy 9.426023357916868E-003
force on displaced ion 16 direction 3 : -3.069 -22.931 -24.294
Born effective charge ion 16 direction 3 : -0.038 -0.042 -0.137
Linear response progress:
Degree of freedom: 49/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105326066752E+00 -0.10533E+00 0.13948E-01 24461 0.408E-01
RMM: 2 -0.843001481974E-01 0.21026E-01 -0.12206E-02 14221 0.116E-01 0.244E-01
RMM: 3 -0.805572363631E-01 0.37429E-02 -0.17249E-03 14541 0.362E-02 0.133E-01
RMM: 4 -0.770725143727E-01 0.34847E-02 -0.46817E-04 14617 0.208E-02 0.398E-02
RMM: 5 -0.761875949620E-01 0.88492E-03 -0.16296E-06 14960 0.654E-03 0.118E-02
RMM: 6 -0.764487860312E-01 -0.26119E-03 0.52265E-05 14841 0.265E-03 0.400E-03
RMM: 7 -0.765285109134E-01 -0.79725E-04 0.79228E-05 15025 0.117E-03 0.184E-03
RMM: 8 -0.765151321845E-01 0.13379E-04 0.10001E-04 15108 0.623E-04 0.899E-04
RMM: 9 -0.765009747775E-01 0.14157E-04 0.11357E-04 15436 0.388E-04 0.461E-04
RMM: 10 -0.764908629281E-01 0.10112E-04 0.11928E-04 15831 0.244E-04 0.230E-04
RMM: 11 -0.764893013524E-01 0.15616E-05 0.12180E-04 16337 0.164E-04 0.109E-04
RMM: 12 -0.764914526977E-01 -0.21513E-05 0.12126E-04 16979 0.133E-04 0.574E-05
RMM: 13 -0.764925093771E-01 -0.10567E-05 0.11969E-04 17209 0.124E-04 0.308E-05
RMM: 14 -0.764927047257E-01 -0.19535E-06 0.12288E-04 17547 0.119E-04 0.160E-05
RMM: 15 -0.764930099574E-01 -0.30523E-06 0.12348E-04 17751 0.117E-04 0.851E-06
first order change of Fermi-energy -7.195932541134153E-002
force on displaced ion 17 direction 1 : -58.148 -1.327 4.247
Born effective charge ion 17 direction 1 : 2.937 0.119 0.462
Linear response progress:
Degree of freedom: 50/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114111222240E+00 -0.11411E+00 0.23674E-02 23877 0.378E-01
RMM: 2 -0.906428911409E-01 0.23468E-01 -0.12127E-02 13955 0.115E-01 0.250E-01
RMM: 3 -0.858683290984E-01 0.47746E-02 -0.27365E-03 14035 0.433E-02 0.129E-01
RMM: 4 -0.827598476128E-01 0.31085E-02 -0.35535E-04 14381 0.178E-02 0.505E-02
RMM: 5 -0.812737307025E-01 0.14861E-02 -0.24431E-05 14171 0.706E-03 0.826E-03
RMM: 6 -0.814078030728E-01 -0.13407E-03 0.32687E-05 14961 0.173E-03 0.309E-03
RMM: 7 -0.815004875499E-01 -0.92684E-04 0.44037E-05 14942 0.802E-04 0.103E-03
RMM: 8 -0.815102201593E-01 -0.97326E-05 0.47633E-05 15446 0.276E-04 0.569E-04
first order change of Fermi-energy 2.063434160304300E-002
force on displaced ion 17 direction 2 : -1.325 -51.233 22.522
Born effective charge ion 17 direction 2 : -1.151 0.127 -0.274
Linear response progress:
Degree of freedom: 51/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.915093245030E-01 -0.91509E-01 0.20373E-02 21439 0.326E-01
RMM: 2 -0.810714514116E-01 0.10438E-01 -0.88899E-03 13874 0.900E-02 0.207E-01
RMM: 3 -0.776806926864E-01 0.33908E-02 -0.15175E-03 14242 0.326E-02 0.109E-01
RMM: 4 -0.751630299290E-01 0.25177E-02 -0.24774E-04 14414 0.146E-02 0.370E-02
RMM: 5 -0.743636844244E-01 0.79935E-03 -0.23420E-05 14331 0.491E-03 0.691E-03
RMM: 6 -0.746201241743E-01 -0.25644E-03 0.75509E-07 14991 0.138E-03 0.187E-03
RMM: 7 -0.746968670515E-01 -0.76743E-04 0.36259E-06 15021 0.452E-04 0.605E-04
RMM: 8 -0.747011332210E-01 -0.42662E-05 0.32122E-06 15533 0.165E-04 0.304E-04
first order change of Fermi-energy -2.503716638306841E-002
force on displaced ion 17 direction 3 : 4.249 22.525 -29.357
Born effective charge ion 17 direction 3 : -0.338 -0.099 0.044
Linear response progress:
Degree of freedom: 52/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.123287774111E+00 -0.12329E+00 0.16020E-02 22983 0.376E-01
RMM: 2 -0.972728062342E-01 0.26015E-01 -0.11202E-02 13749 0.108E-01 0.273E-01
RMM: 3 -0.899409961077E-01 0.73318E-02 -0.38299E-03 14182 0.487E-02 0.135E-01
RMM: 4 -0.854221906195E-01 0.45188E-02 -0.63350E-04 14269 0.211E-02 0.509E-02
RMM: 5 -0.835628351879E-01 0.18594E-02 -0.61449E-05 14266 0.738E-03 0.978E-03
RMM: 6 -0.836171418804E-01 -0.54307E-04 0.51078E-06 14933 0.186E-03 0.323E-03
RMM: 7 -0.837004471680E-01 -0.83305E-04 0.75496E-06 14732 0.775E-04 0.104E-03
RMM: 8 -0.837134766903E-01 -0.13030E-04 0.11498E-05 15088 0.299E-04 0.468E-04
RMM: 9 -0.837137508198E-01 -0.27413E-06 0.13431E-05 15486 0.180E-04 0.230E-04
first order change of Fermi-energy 4.370316788004924E-003
force on displaced ion 18 direction 1 : -68.446 -2.691 1.269
Born effective charge ion 18 direction 1 : -0.454 -0.010 -0.109
Linear response progress:
Degree of freedom: 53/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108800693817E+00 -0.10880E+00 0.23908E-02 22728 0.354E-01
RMM: 2 -0.905844415222E-01 0.18216E-01 -0.98792E-03 13809 0.100E-01 0.248E-01
RMM: 3 -0.841440292122E-01 0.64404E-02 -0.29531E-03 14234 0.433E-02 0.123E-01
RMM: 4 -0.800908418072E-01 0.40532E-02 -0.54436E-04 14364 0.196E-02 0.446E-02
RMM: 5 -0.786840756944E-01 0.14068E-02 -0.35734E-05 14369 0.660E-03 0.899E-03
RMM: 6 -0.788063216509E-01 -0.12225E-03 0.35734E-05 14939 0.161E-03 0.322E-03
RMM: 7 -0.789126461682E-01 -0.10632E-03 0.56098E-05 14862 0.708E-04 0.106E-03
RMM: 8 -0.789396945983E-01 -0.27048E-04 0.67621E-05 15330 0.268E-04 0.470E-04
RMM: 9 -0.789432512490E-01 -0.35567E-05 0.75396E-05 15353 0.166E-04 0.181E-04
first order change of Fermi-energy 3.645626689330328E-003
force on displaced ion 18 direction 2 : -2.689 -50.298 24.141
Born effective charge ion 18 direction 2 : 0.684 -0.090 0.005
Linear response progress:
Degree of freedom: 54/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.886043295952E-01 -0.88604E-01 0.15088E-02 20643 0.306E-01
RMM: 2 -0.807358165062E-01 0.78685E-02 -0.67819E-03 13792 0.761E-02 0.211E-01
RMM: 3 -0.758355215886E-01 0.49003E-02 -0.16159E-03 14154 0.326E-02 0.107E-01
RMM: 4 -0.722258969956E-01 0.36096E-02 -0.45533E-04 14164 0.177E-02 0.311E-02
RMM: 5 -0.716764718100E-01 0.54943E-03 -0.27288E-05 14651 0.478E-03 0.833E-03
RMM: 6 -0.720055991983E-01 -0.32913E-03 -0.26379E-06 14805 0.142E-03 0.231E-03
RMM: 7 -0.721114882179E-01 -0.10589E-03 -0.46051E-07 14895 0.505E-04 0.680E-04
RMM: 8 -0.721209239354E-01 -0.94357E-05 -0.14760E-07 15287 0.178E-04 0.322E-04
first order change of Fermi-energy 1.173949903037208E-002
force on displaced ion 18 direction 3 : 1.266 24.140 -27.813
Born effective charge ion 18 direction 3 : -0.226 0.011 -0.179
Linear response progress:
Degree of freedom: 55/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124883861760E+00 -0.12488E+00 0.35967E-02 23341 0.397E-01
RMM: 2 -0.983157975759E-01 0.26568E-01 -0.11634E-02 13672 0.116E-01 0.279E-01
RMM: 3 -0.901174971111E-01 0.81983E-02 -0.44656E-03 14015 0.530E-02 0.138E-01
RMM: 4 -0.853780045442E-01 0.47395E-02 -0.65777E-04 14245 0.227E-02 0.544E-02
RMM: 5 -0.833157348061E-01 0.20623E-02 -0.74597E-05 14258 0.827E-03 0.100E-02
RMM: 6 -0.833342205300E-01 -0.18486E-04 0.19899E-06 14903 0.183E-03 0.406E-03
RMM: 7 -0.834317190495E-01 -0.97499E-04 0.36505E-06 14512 0.888E-04 0.106E-03
RMM: 8 -0.834537797756E-01 -0.22061E-04 0.51134E-06 15168 0.277E-04 0.484E-04
RMM: 9 -0.834510917092E-01 0.26881E-05 0.18307E-05 15160 0.162E-04 0.164E-04
first order change of Fermi-energy 2.378126339953601E-002
force on displaced ion 19 direction 1 : -63.964 0.678 -4.261
Born effective charge ion 19 direction 1 : 0.146 -0.025 -0.019
Linear response progress:
Degree of freedom: 56/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.105226110027E+00 -0.10523E+00 0.17280E-02 21999 0.347E-01
RMM: 2 -0.882589800479E-01 0.16967E-01 -0.85686E-03 13814 0.922E-02 0.236E-01
RMM: 3 -0.831087308449E-01 0.51502E-02 -0.19901E-03 14201 0.365E-02 0.122E-01
RMM: 4 -0.788139996942E-01 0.42947E-02 -0.62663E-04 14197 0.205E-02 0.335E-02
RMM: 5 -0.780979661933E-01 0.71603E-03 0.26364E-05 14577 0.476E-03 0.916E-03
RMM: 6 -0.782279752848E-01 -0.13001E-03 0.62512E-05 14859 0.154E-03 0.275E-03
RMM: 7 -0.783121369656E-01 -0.84162E-04 0.75903E-05 14992 0.595E-04 0.115E-03
RMM: 8 -0.783425100740E-01 -0.30373E-04 0.82673E-05 15011 0.312E-04 0.420E-04
RMM: 9 -0.783450438681E-01 -0.25338E-05 0.98348E-05 15613 0.158E-04 0.215E-04
first order change of Fermi-energy 2.994724494549406E-002
force on displaced ion 19 direction 2 : 0.675 -52.187 25.683
Born effective charge ion 19 direction 2 : 0.062 -0.040 -0.053
Linear response progress:
Degree of freedom: 57/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.866781642237E-01 -0.86678E-01 0.61030E-03 19948 0.303E-01
RMM: 2 -0.787199742048E-01 0.79582E-02 -0.64290E-03 13848 0.717E-02 0.200E-01
RMM: 3 -0.748324759877E-01 0.38875E-02 -0.10808E-03 14125 0.276E-02 0.106E-01
RMM: 4 -0.711280129061E-01 0.37045E-02 -0.53868E-04 13831 0.188E-02 0.224E-02
RMM: 5 -0.711704502991E-01 -0.42437E-04 -0.15642E-05 14741 0.396E-03 0.834E-03
RMM: 6 -0.714718170168E-01 -0.30137E-03 -0.27945E-06 14706 0.148E-03 0.258E-03
RMM: 7 -0.715794733330E-01 -0.10766E-03 -0.31120E-07 14960 0.519E-04 0.878E-04
RMM: 8 -0.716067604558E-01 -0.27287E-04 -0.21128E-08 14877 0.245E-04 0.267E-04
RMM: 9 -0.716117260904E-01 -0.49656E-05 -0.19192E-07 15666 0.109E-04 0.156E-04
first order change of Fermi-energy -2.530097678231646E-002
force on displaced ion 19 direction 3 : -4.260 25.683 -29.838
Born effective charge ion 19 direction 3 : -0.090 0.040 -0.198
Linear response progress:
Degree of freedom: 58/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116119177229E+00 -0.11612E+00 0.60979E-02 24032 0.415E-01
RMM: 2 -0.902839898716E-01 0.25835E-01 -0.11635E-02 14162 0.130E-01 0.260E-01
RMM: 3 -0.869066800931E-01 0.33773E-02 -0.58651E-04 14363 0.442E-02 0.134E-01
RMM: 4 -0.841437865482E-01 0.27629E-02 0.35343E-03 14578 0.208E-02 0.474E-02
RMM: 5 -0.836535969753E-01 0.49019E-03 0.43235E-03 14652 0.732E-03 0.114E-02
RMM: 6 -0.837028416272E-01 -0.49245E-04 0.51745E-03 14949 0.223E-03 0.512E-03
RMM: 7 -0.840209026685E-01 -0.31806E-03 0.50441E-03 14751 0.127E-03 0.166E-03
RMM: 8 -0.841012873222E-01 -0.80385E-04 0.54257E-03 15104 0.572E-04 0.724E-04
RMM: 9 -0.841228242193E-01 -0.21537E-04 0.55856E-03 15458 0.342E-04 0.340E-04
RMM: 10 -0.841127415382E-01 0.10083E-04 0.58673E-03 15985 0.254E-04 0.191E-04
RMM: 11 -0.841309814150E-01 -0.18240E-04 0.57819E-03 16487 0.217E-04 0.993E-05
RMM: 12 -0.841533626173E-01 -0.22381E-04 0.55066E-03 17226 0.192E-04 0.528E-05
RMM: 13 -0.841784522547E-01 -0.25090E-04 0.55706E-03 17613 0.186E-04 0.322E-05
RMM: 14 -0.841557700605E-01 0.22682E-04 0.55555E-03 17953 0.181E-04 0.232E-05
first order change of Fermi-energy -3.771427784071690E-002
force on displaced ion 20 direction 1 : -57.716 -5.389 -4.228
Born effective charge ion 20 direction 1 : 0.976 -0.139 0.319
Linear response progress:
Degree of freedom: 59/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108357610955E+00 -0.10836E+00 0.30064E-02 22553 0.363E-01
RMM: 2 -0.909011934093E-01 0.17456E-01 -0.98991E-03 14048 0.106E-01 0.232E-01
RMM: 3 -0.854735189269E-01 0.54277E-02 -0.27665E-03 14245 0.427E-02 0.117E-01
RMM: 4 -0.822586193402E-01 0.32149E-02 -0.34523E-04 14433 0.170E-02 0.477E-02
RMM: 5 -0.806862706019E-01 0.15723E-02 -0.53811E-05 14234 0.689E-03 0.810E-03
RMM: 6 -0.808007617542E-01 -0.11449E-03 -0.28697E-06 14871 0.168E-03 0.340E-03
RMM: 7 -0.809158846783E-01 -0.11512E-03 -0.75661E-07 14725 0.784E-04 0.845E-04
RMM: 8 -0.809407739292E-01 -0.24889E-04 -0.86541E-08 15417 0.227E-04 0.395E-04
RMM: 9 -0.809413731513E-01 -0.59922E-06 -0.26765E-07 15260 0.141E-04 0.131E-04
first order change of Fermi-energy -7.896532634399378E-003
force on displaced ion 20 direction 2 : -5.388 -47.120 22.810
Born effective charge ion 20 direction 2 : -0.057 -0.020 -0.085
Linear response progress:
Degree of freedom: 60/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.957056440233E-01 -0.95706E-01 0.33798E-02 22703 0.345E-01
RMM: 2 -0.843836718812E-01 0.11322E-01 -0.85952E-03 14084 0.962E-02 0.206E-01
RMM: 3 -0.803911551228E-01 0.39925E-02 -0.16246E-03 14427 0.355E-02 0.107E-01
RMM: 4 -0.775993027573E-01 0.27919E-02 -0.55356E-05 14541 0.157E-02 0.389E-02
RMM: 5 -0.767232881755E-01 0.87601E-03 0.82518E-05 14556 0.582E-03 0.831E-03
RMM: 6 -0.768415418723E-01 -0.11825E-03 0.13316E-04 14955 0.161E-03 0.389E-03
RMM: 7 -0.770394544441E-01 -0.19791E-03 0.56670E-05 14841 0.897E-04 0.882E-04
RMM: 8 -0.770674762321E-01 -0.28022E-04 0.83169E-05 15534 0.284E-04 0.433E-04
RMM: 9 -0.770670217613E-01 0.45447E-06 0.94991E-05 15381 0.196E-04 0.160E-04
first order change of Fermi-energy -1.535267819934294E-002
force on displaced ion 20 direction 3 : -4.230 22.811 -32.004
Born effective charge ion 20 direction 3 : 0.664 -0.045 0.261
Linear response progress:
Degree of freedom: 61/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122223767250E+00 -0.12222E+00 0.19919E-02 22832 0.374E-01
RMM: 2 -0.967144019038E-01 0.25509E-01 -0.10885E-02 13726 0.105E-01 0.266E-01
RMM: 3 -0.898804731702E-01 0.68339E-02 -0.34239E-03 14211 0.457E-02 0.135E-01
RMM: 4 -0.852310583161E-01 0.46494E-02 -0.67488E-04 14256 0.215E-02 0.479E-02
RMM: 5 -0.835387384355E-01 0.16923E-02 -0.50548E-05 14452 0.679E-03 0.102E-02
RMM: 6 -0.835508572548E-01 -0.12119E-04 -0.41219E-07 14887 0.182E-03 0.407E-03
RMM: 7 -0.836241307422E-01 -0.73273E-04 0.10265E-06 14604 0.876E-04 0.135E-03
RMM: 8 -0.836511772078E-01 -0.27046E-04 0.71156E-07 15096 0.355E-04 0.564E-04
RMM: 9 -0.836506510023E-01 0.52621E-06 0.73620E-06 15324 0.191E-04 0.243E-04
first order change of Fermi-energy -4.552484132913648E-003
force on displaced ion 21 direction 1 : -68.416 -4.178 0.669
Born effective charge ion 21 direction 1 : 0.032 -0.007 0.017
Linear response progress:
Degree of freedom: 62/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.101312568399E+00 -0.10131E+00 0.32225E-02 21959 0.347E-01
RMM: 2 -0.869103468671E-01 0.14402E-01 -0.85964E-03 13846 0.928E-02 0.235E-01
RMM: 3 -0.812660934216E-01 0.56443E-02 -0.23095E-03 14312 0.390E-02 0.119E-01
RMM: 4 -0.771705721056E-01 0.40955E-02 -0.57960E-04 14426 0.201E-02 0.375E-02
RMM: 5 -0.762685710548E-01 0.90200E-03 -0.33747E-05 14597 0.549E-03 0.863E-03
RMM: 6 -0.764151651332E-01 -0.14659E-03 -0.23175E-06 14877 0.143E-03 0.303E-03
RMM: 7 -0.765276491192E-01 -0.11248E-03 -0.63445E-07 14662 0.678E-04 0.972E-04
RMM: 8 -0.765514974127E-01 -0.23848E-04 -0.12843E-07 15155 0.244E-04 0.427E-04
RMM: 9 -0.765536957517E-01 -0.21983E-05 -0.37139E-06 15282 0.152E-04 0.163E-04
first order change of Fermi-energy 7.873511604761241E-003
force on displaced ion 21 direction 2 : -4.179 -44.222 24.967
Born effective charge ion 21 direction 2 : -0.222 -0.056 -0.105
Linear response progress:
Degree of freedom: 63/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.900517030677E-01 -0.90052E-01 0.28086E-02 21355 0.318E-01
RMM: 2 -0.807909524532E-01 0.92608E-02 -0.71475E-03 13740 0.807E-02 0.211E-01
RMM: 3 -0.763363392562E-01 0.44546E-02 -0.16034E-03 14253 0.330E-02 0.109E-01
RMM: 4 -0.728155490966E-01 0.35208E-02 -0.49529E-04 14358 0.185E-02 0.310E-02
RMM: 5 -0.723794236243E-01 0.43613E-03 -0.22889E-05 14590 0.453E-03 0.820E-03
RMM: 6 -0.726258227487E-01 -0.24640E-03 -0.18496E-06 14858 0.130E-03 0.281E-03
RMM: 7 -0.727565544394E-01 -0.13073E-03 -0.40343E-07 14778 0.591E-04 0.818E-04
RMM: 8 -0.727825171439E-01 -0.25963E-04 -0.45756E-08 15333 0.207E-04 0.323E-04
RMM: 9 -0.727859858350E-01 -0.34687E-05 0.34480E-06 15601 0.124E-04 0.112E-04
first order change of Fermi-energy -8.759548334613676E-003
force on displaced ion 21 direction 3 : 0.668 24.966 -32.657
Born effective charge ion 21 direction 3 : -0.045 -0.069 -0.076
Linear response progress:
Degree of freedom: 64/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.127087586929E+00 -0.12709E+00 0.18727E-02 23537 0.389E-01
RMM: 2 -0.991960544260E-01 0.27892E-01 -0.12041E-02 13647 0.117E-01 0.286E-01
RMM: 3 -0.905424226797E-01 0.86536E-02 -0.49279E-03 14090 0.547E-02 0.138E-01
RMM: 4 -0.860248170023E-01 0.45176E-02 -0.60550E-04 14248 0.216E-02 0.574E-02
RMM: 5 -0.838075724221E-01 0.22172E-02 -0.63527E-05 14189 0.878E-03 0.981E-03
RMM: 6 -0.838307588872E-01 -0.23186E-04 0.51284E-05 14999 0.184E-03 0.372E-03
RMM: 7 -0.839443673056E-01 -0.11361E-03 0.49751E-05 14735 0.879E-04 0.861E-04
RMM: 8 -0.839541251790E-01 -0.97579E-05 0.60263E-05 15597 0.259E-04 0.453E-04
first order change of Fermi-energy 3.634666427410060E-003
force on displaced ion 22 direction 1 : -64.872 2.365 -0.268
Born effective charge ion 22 direction 1 : -0.717 -0.023 -0.170
Linear response progress:
Degree of freedom: 65/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.101569459760E+00 -0.10157E+00 0.75449E-03 21766 0.332E-01
RMM: 2 -0.862019305644E-01 0.15368E-01 -0.80907E-03 13876 0.863E-02 0.225E-01
RMM: 3 -0.812149688175E-01 0.49870E-02 -0.17400E-03 14325 0.339E-02 0.116E-01
RMM: 4 -0.770920928783E-01 0.41229E-02 -0.57489E-04 14224 0.191E-02 0.315E-02
RMM: 5 -0.763937870647E-01 0.69831E-03 -0.24469E-05 14682 0.464E-03 0.866E-03
RMM: 6 -0.766214905978E-01 -0.22770E-03 -0.40253E-06 14796 0.164E-03 0.207E-03
RMM: 7 -0.766883136337E-01 -0.66823E-04 -0.27749E-07 14875 0.494E-04 0.837E-04
RMM: 8 -0.767025926172E-01 -0.14279E-04 -0.57187E-08 15011 0.248E-04 0.352E-04
RMM: 9 -0.767035545740E-01 -0.96196E-06 -0.23677E-07 15491 0.136E-04 0.193E-04
first order change of Fermi-energy -2.695958682727984E-002
force on displaced ion 22 direction 2 : 2.365 -47.215 27.464
Born effective charge ion 22 direction 2 : -0.130 -0.009 -0.059
Linear response progress:
Degree of freedom: 66/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.920077092868E-01 -0.92008E-01 0.36543E-03 20964 0.313E-01
RMM: 2 -0.813775866579E-01 0.10630E-01 -0.68571E-03 13721 0.775E-02 0.210E-01
RMM: 3 -0.768096989282E-01 0.45679E-02 -0.13970E-03 14252 0.306E-02 0.109E-01
RMM: 4 -0.729898394190E-01 0.38199E-02 -0.52330E-04 14040 0.184E-02 0.272E-02
RMM: 5 -0.726396337104E-01 0.35021E-03 -0.19196E-05 14777 0.420E-03 0.859E-03
RMM: 6 -0.729790629136E-01 -0.33943E-03 0.53591E-06 14706 0.158E-03 0.180E-03
RMM: 7 -0.730344952375E-01 -0.55432E-04 0.18094E-05 15177 0.425E-04 0.742E-04
RMM: 8 -0.730525694389E-01 -0.18074E-04 0.26434E-05 15262 0.219E-04 0.300E-04
RMM: 9 -0.730556898947E-01 -0.31205E-05 0.33135E-05 15794 0.127E-04 0.157E-04
first order change of Fermi-energy 1.672049979668522E-002
force on displaced ion 22 direction 3 : -0.266 27.463 -33.778
Born effective charge ion 22 direction 3 : 0.188 -0.170 -0.051
Linear response progress:
Degree of freedom: 67/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118377959970E+00 -0.11838E+00 0.13099E-03 24572 0.406E-01
RMM: 2 -0.838604043224E-01 0.34518E-01 -0.15328E-02 14273 0.118E-01 0.239E-01
RMM: 3 -0.822423114410E-01 0.16181E-02 -0.17965E-03 14116 0.365E-02 0.132E-01
RMM: 4 -0.807778295719E-01 0.14645E-02 -0.37937E-04 14467 0.155E-02 0.561E-02
RMM: 5 -0.798938660111E-01 0.88396E-03 -0.23640E-04 14355 0.847E-03 0.118E-02
RMM: 6 -0.798805665152E-01 0.13299E-04 0.17819E-04 15019 0.210E-03 0.549E-03
RMM: 7 -0.799928903132E-01 -0.11232E-03 0.51091E-06 14679 0.119E-03 0.223E-03
RMM: 8 -0.800201463884E-01 -0.27256E-04 -0.11995E-05 15052 0.662E-04 0.976E-04
RMM: 9 -0.800069087384E-01 0.13238E-04 -0.13437E-05 15373 0.372E-04 0.522E-04
RMM: 10 -0.799934845404E-01 0.13424E-04 -0.41253E-05 15697 0.315E-04 0.245E-04
RMM: 11 -0.799889158387E-01 0.45687E-05 -0.33025E-05 16202 0.191E-04 0.131E-04
first order change of Fermi-energy 3.702570942772931E-002
force on displaced ion 23 direction 1 : -53.573 -24.017 -7.727
Born effective charge ion 23 direction 1 : 1.699 0.166 0.448
Linear response progress:
Degree of freedom: 68/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.158230759642E+00 -0.15823E+00 -0.89995E-02 23964 0.496E-01
RMM: 2 -0.911502215777E-01 0.67081E-01 -0.26877E-02 13922 0.136E-01 0.322E-01
RMM: 3 -0.873460752798E-01 0.38041E-02 -0.24714E-03 13815 0.403E-02 0.176E-01
RMM: 4 -0.832150881658E-01 0.41310E-02 -0.11412E-03 14407 0.261E-02 0.457E-02
RMM: 5 -0.823109822682E-01 0.90411E-03 -0.27937E-04 14650 0.861E-03 0.161E-02
RMM: 6 -0.823892433819E-01 -0.78261E-04 -0.22219E-06 14797 0.313E-03 0.715E-03
RMM: 7 -0.824504173413E-01 -0.61174E-04 -0.21783E-05 14661 0.190E-03 0.273E-03
RMM: 8 -0.824282494008E-01 0.22168E-04 0.14270E-05 15100 0.113E-03 0.131E-03
RMM: 9 -0.824233869034E-01 0.48625E-05 -0.29386E-05 15360 0.629E-04 0.747E-04
first order change of Fermi-energy 5.533141873546032E-002
force on displaced ion 23 direction 2 : -24.019 -75.470 4.461
Born effective charge ion 23 direction 2 : -0.754 1.671 -0.251
Linear response progress:
Degree of freedom: 69/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.737882499758E-01 -0.73788E-01 0.42303E-02 21063 0.325E-01
RMM: 2 -0.673368203773E-01 0.64514E-02 -0.66662E-03 14334 0.803E-02 0.180E-01
RMM: 3 -0.670215148211E-01 0.31531E-03 -0.44944E-04 14237 0.204E-02 0.103E-01
RMM: 4 -0.663177623896E-01 0.70375E-03 -0.18608E-04 14212 0.136E-02 0.229E-02
RMM: 5 -0.664563933724E-01 -0.13863E-03 -0.21094E-05 14908 0.363E-03 0.857E-03
RMM: 6 -0.667767106961E-01 -0.32032E-03 -0.10796E-05 14825 0.168E-03 0.319E-03
RMM: 7 -0.669452950409E-01 -0.16858E-03 -0.11005E-05 14870 0.786E-04 0.106E-03
RMM: 8 -0.669711795454E-01 -0.25885E-04 -0.11729E-05 15116 0.359E-04 0.594E-04
RMM: 9 -0.669598708027E-01 0.11309E-04 -0.12765E-05 15175 0.262E-04 0.298E-04
RMM: 10 -0.669473880867E-01 0.12483E-04 -0.12807E-05 15688 0.193E-04 0.166E-04
RMM: 11 -0.669444330917E-01 0.29550E-05 -0.11904E-05 16101 0.135E-04 0.792E-05
first order change of Fermi-energy -1.331751696558303E-002
force on displaced ion 23 direction 3 : -7.723 4.465 -21.918
Born effective charge ion 23 direction 3 : 0.661 -0.149 0.743
Linear response progress:
Degree of freedom: 70/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116520706395E+00 -0.11652E+00 0.33872E-02 23765 0.354E-01
RMM: 2 -0.940753323937E-01 0.22445E-01 -0.12599E-02 14112 0.111E-01 0.252E-01
RMM: 3 -0.876300253306E-01 0.64453E-02 -0.32722E-03 14250 0.439E-02 0.126E-01
RMM: 4 -0.839247906144E-01 0.37052E-02 -0.54043E-04 14476 0.196E-02 0.510E-02
RMM: 5 -0.823782504861E-01 0.15465E-02 -0.76728E-05 14427 0.732E-03 0.140E-02
RMM: 6 -0.822478912719E-01 0.13036E-03 -0.14499E-05 14855 0.209E-03 0.498E-03
RMM: 7 -0.823384856846E-01 -0.90594E-04 -0.85194E-06 14753 0.910E-04 0.165E-03
RMM: 8 -0.824029678121E-01 -0.64482E-04 -0.76449E-06 14902 0.415E-04 0.460E-04
RMM: 9 -0.824044494493E-01 -0.14816E-05 -0.68464E-06 15520 0.156E-04 0.261E-04
first order change of Fermi-energy -2.391778847099513E-002
force on displaced ion 24 direction 1 : -55.812 4.749 -15.484
Born effective charge ion 24 direction 1 : -0.751 -0.181 -0.224
Linear response progress:
Degree of freedom: 71/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126045774736E+00 -0.12605E+00 0.13309E-02 23855 0.356E-01
RMM: 2 -0.985089253272E-01 0.27537E-01 -0.12683E-02 13917 0.111E-01 0.271E-01
RMM: 3 -0.910473410197E-01 0.74616E-02 -0.42960E-03 14166 0.483E-02 0.136E-01
RMM: 4 -0.868718427612E-01 0.41755E-02 -0.55476E-04 14321 0.198E-02 0.564E-02
RMM: 5 -0.848642837594E-01 0.20076E-02 -0.86989E-05 14029 0.814E-03 0.125E-02
RMM: 6 -0.847806898753E-01 0.83594E-04 -0.49191E-06 14806 0.214E-03 0.531E-03
RMM: 7 -0.848814522971E-01 -0.10076E-03 -0.14308E-06 14514 0.103E-03 0.122E-03
RMM: 8 -0.849170019984E-01 -0.35550E-04 -0.81295E-08 15118 0.320E-04 0.517E-04
RMM: 9 -0.849140008690E-01 0.30011E-05 -0.88825E-09 15235 0.157E-04 0.228E-04
first order change of Fermi-energy -1.149245613019101E-002
force on displaced ion 24 direction 2 : 4.747 -64.009 9.225
Born effective charge ion 24 direction 2 : 0.122 -0.061 0.069
Linear response progress:
Degree of freedom: 72/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.828200252199E-01 -0.82820E-01 -0.34482E-03 20287 0.280E-01
RMM: 2 -0.770313397341E-01 0.57887E-02 -0.60289E-03 14214 0.691E-02 0.199E-01
RMM: 3 -0.729129879457E-01 0.41184E-02 -0.10390E-03 14376 0.268E-02 0.103E-01
RMM: 4 -0.695310153103E-01 0.33820E-02 -0.42370E-04 14202 0.172E-02 0.258E-02
RMM: 5 -0.694062589070E-01 0.12476E-03 -0.23712E-05 14802 0.448E-03 0.103E-02
RMM: 6 -0.697158008984E-01 -0.30954E-03 -0.39123E-06 14617 0.146E-03 0.363E-03
RMM: 7 -0.699088290220E-01 -0.19303E-03 -0.17722E-06 14729 0.688E-04 0.703E-04
RMM: 8 -0.699295507683E-01 -0.20722E-04 -0.12431E-06 15245 0.202E-04 0.273E-04
RMM: 9 -0.699321388328E-01 -0.25881E-05 -0.11326E-06 15512 0.105E-04 0.135E-04
first order change of Fermi-energy -7.238661992381434E-003
force on displaced ion 24 direction 3 : -15.485 9.226 -20.420
Born effective charge ion 24 direction 3 : -0.330 -0.051 -0.108
Linear response progress:
Degree of freedom: 73/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117856470911E+00 -0.11786E+00 0.39640E-02 23732 0.354E-01
RMM: 2 -0.953989344334E-01 0.22458E-01 -0.12677E-02 14046 0.110E-01 0.265E-01
RMM: 3 -0.883738083475E-01 0.70251E-02 -0.39155E-03 14282 0.466E-02 0.131E-01
RMM: 4 -0.846992426366E-01 0.36746E-02 -0.50098E-04 14455 0.194E-02 0.567E-02
RMM: 5 -0.828334480483E-01 0.18658E-02 -0.10643E-04 14385 0.818E-03 0.150E-02
RMM: 6 -0.826496070060E-01 0.18384E-03 -0.19113E-05 14870 0.220E-03 0.540E-03
RMM: 7 -0.827650403082E-01 -0.11543E-03 -0.14347E-05 14746 0.103E-03 0.150E-03
RMM: 8 -0.828127379932E-01 -0.47698E-04 -0.12796E-05 15246 0.369E-04 0.563E-04
RMM: 9 -0.828189942891E-01 -0.62563E-05 -0.11711E-05 15498 0.172E-04 0.278E-04
first order change of Fermi-energy 4.388743641532411E-002
force on displaced ion 25 direction 1 : -59.453 -10.281 -17.855
Born effective charge ion 25 direction 1 : -0.744 0.156 -0.306
Linear response progress:
Degree of freedom: 74/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121695576627E+00 -0.12170E+00 0.18655E-02 23652 0.348E-01
RMM: 2 -0.965372779638E-01 0.25158E-01 -0.12427E-02 13898 0.108E-01 0.260E-01
RMM: 3 -0.896770999530E-01 0.68602E-02 -0.36263E-03 14110 0.454E-02 0.130E-01
RMM: 4 -0.856376915802E-01 0.40394E-02 -0.54603E-04 14418 0.197E-02 0.520E-02
RMM: 5 -0.839439351924E-01 0.16938E-02 -0.51325E-05 14098 0.721E-03 0.113E-02
RMM: 6 -0.838857666467E-01 0.58169E-04 0.95561E-06 14851 0.196E-03 0.477E-03
RMM: 7 -0.839793704437E-01 -0.93604E-04 0.10428E-05 14617 0.888E-04 0.133E-03
RMM: 8 -0.840263685840E-01 -0.46998E-04 0.10909E-05 15095 0.348E-04 0.493E-04
RMM: 9 -0.840243774282E-01 0.19912E-05 0.98843E-06 15336 0.155E-04 0.229E-04
first order change of Fermi-energy 1.237434114964575E-003
force on displaced ion 25 direction 2 : -10.281 -60.331 4.029
Born effective charge ion 25 direction 2 : 0.015 -0.150 0.039
Linear response progress:
Degree of freedom: 75/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.852872748591E-01 -0.85287E-01 -0.23989E-03 21128 0.287E-01
RMM: 2 -0.781648751161E-01 0.71224E-02 -0.68382E-03 14131 0.750E-02 0.208E-01
RMM: 3 -0.738661538300E-01 0.42987E-02 -0.11966E-03 14206 0.286E-02 0.107E-01
RMM: 4 -0.704606019462E-01 0.34056E-02 -0.45060E-04 14307 0.177E-02 0.282E-02
RMM: 5 -0.702751941735E-01 0.18541E-03 -0.22835E-05 14735 0.465E-03 0.108E-02
RMM: 6 -0.705328858184E-01 -0.25769E-03 -0.33394E-06 14598 0.157E-03 0.385E-03
RMM: 7 -0.707166445622E-01 -0.18376E-03 -0.88737E-07 14723 0.721E-04 0.943E-04
RMM: 8 -0.707525733433E-01 -0.35929E-04 -0.38464E-07 15173 0.243E-04 0.330E-04
RMM: 9 -0.707571859420E-01 -0.46126E-05 -0.89983E-07 15433 0.107E-04 0.167E-04
first order change of Fermi-energy 6.846788481618127E-004
force on displaced ion 25 direction 3 : -17.859 4.028 -21.930
Born effective charge ion 25 direction 3 : -0.128 0.069 -0.054
Linear response progress:
Degree of freedom: 76/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.998832638898E-01 -0.99883E-01 0.72220E-02 22961 0.383E-01
RMM: 2 -0.788364313177E-01 0.21047E-01 -0.12838E-02 14191 0.111E-01 0.203E-01
RMM: 3 -0.778222906610E-01 0.10141E-02 -0.13215E-03 14456 0.312E-02 0.114E-01
RMM: 4 -0.770281630417E-01 0.79413E-03 -0.23206E-04 14619 0.146E-02 0.475E-02
RMM: 5 -0.765698276792E-01 0.45834E-03 -0.53491E-05 14424 0.656E-03 0.127E-02
RMM: 6 -0.766301707486E-01 -0.60343E-04 -0.74158E-06 14986 0.229E-03 0.483E-03
RMM: 7 -0.767511164506E-01 -0.12095E-03 0.42743E-06 14887 0.106E-03 0.191E-03
RMM: 8 -0.767922294426E-01 -0.41113E-04 0.13114E-06 15019 0.594E-04 0.793E-04
RMM: 9 -0.767859853940E-01 0.62440E-05 -0.35709E-06 15449 0.278E-04 0.468E-04
first order change of Fermi-energy -3.017183602717077E-002
force on displaced ion 26 direction 1 : -39.585 6.608 -11.849
Born effective charge ion 26 direction 1 : 1.926 0.138 0.514
Linear response progress:
Degree of freedom: 77/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.168283036334E+00 -0.16828E+00 -0.16236E-01 23924 0.496E-01
RMM: 2 -0.142519901666E+00 0.25763E-01 0.13370E-02 13931 0.134E-01 0.338E-01
RMM: 3 -0.123962697855E+00 0.18557E-01 0.14894E-02 13873 0.435E-02 0.184E-01
RMM: 4 -0.116734211064E+00 0.72285E-02 0.13643E-02 14308 0.253E-02 0.539E-02
RMM: 5 -0.114780083743E+00 0.19541E-02 0.12305E-02 14495 0.101E-02 0.163E-02
RMM: 6 -0.116734280018E+00 -0.19542E-02 0.88627E-03 15147 0.335E-03 0.756E-03
RMM: 7 -0.117418860382E+00 -0.68458E-03 0.10058E-02 14719 0.222E-03 0.269E-03
RMM: 8 -0.117201397028E+00 0.21746E-03 0.10929E-02 15321 0.101E-03 0.137E-03
RMM: 9 -0.117110687770E+00 0.90709E-04 0.10949E-02 15316 0.733E-04 0.692E-04
RMM: 10 -0.116976065594E+00 0.13462E-03 0.11456E-02 15721 0.552E-04 0.346E-04
RMM: 11 -0.116903799304E+00 0.72266E-04 0.11545E-02 16231 0.418E-04 0.177E-04
RMM: 12 -0.116871056566E+00 0.32743E-04 0.11729E-02 16802 0.368E-04 0.939E-05
RMM: 13 -0.116847510122E+00 0.23546E-04 0.11574E-02 17574 0.338E-04 0.585E-05
RMM: 14 -0.116842791270E+00 0.47189E-05 0.11242E-02 17791 0.335E-04 0.335E-05
first order change of Fermi-energy -5.972859976950406E-002
force on displaced ion 26 direction 2 : 6.616 -82.419 22.521
Born effective charge ion 26 direction 2 : 0.445 1.705 -0.184
Linear response progress:
Degree of freedom: 78/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.800451182608E-01 -0.80045E-01 0.45730E-02 22223 0.342E-01
RMM: 2 -0.698833765779E-01 0.10162E-01 -0.76626E-03 14346 0.862E-02 0.206E-01
RMM: 3 -0.695100531981E-01 0.37332E-03 -0.93020E-04 14220 0.275E-02 0.116E-01
RMM: 4 -0.688470668882E-01 0.66299E-03 -0.23106E-04 14246 0.130E-02 0.451E-02
RMM: 5 -0.685233405976E-01 0.32373E-03 -0.96649E-05 14383 0.685E-03 0.904E-03
RMM: 6 -0.687981852406E-01 -0.27484E-03 -0.21357E-05 15002 0.180E-03 0.408E-03
RMM: 7 -0.689716631955E-01 -0.17348E-03 -0.12629E-05 14884 0.957E-04 0.159E-03
RMM: 8 -0.690075976671E-01 -0.35934E-04 -0.25966E-05 15134 0.433E-04 0.789E-04
RMM: 9 -0.689910477091E-01 0.16550E-04 -0.36927E-05 15168 0.282E-04 0.365E-04
RMM: 10 -0.689756305644E-01 0.15417E-04 -0.38313E-05 15513 0.203E-04 0.176E-04
RMM: 11 -0.689698889299E-01 0.57416E-05 -0.39383E-05 15992 0.130E-04 0.876E-05
first order change of Fermi-energy 1.319859598089002E-002
force on displaced ion 26 direction 3 : -11.845 22.514 -30.006
Born effective charge ion 26 direction 3 : 0.374 -0.187 0.711
Linear response progress:
Degree of freedom: 79/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111321766388E+00 -0.11132E+00 0.87420E-02 22898 0.327E-01
RMM: 2 -0.939714662056E-01 0.17350E-01 -0.10628E-02 13975 0.939E-02 0.270E-01
RMM: 3 -0.864572987418E-01 0.75142E-02 -0.45493E-03 14201 0.473E-02 0.132E-01
RMM: 4 -0.825298197214E-01 0.39275E-02 -0.54356E-04 14357 0.183E-02 0.552E-02
RMM: 5 -0.806237234440E-01 0.19061E-02 -0.89495E-05 14141 0.774E-03 0.113E-02
RMM: 6 -0.806286973950E-01 -0.49740E-05 -0.44350E-06 14899 0.195E-03 0.515E-03
first order change of Fermi-energy -1.532943915267815E-002
force on displaced ion 27 direction 1 : -54.424 -3.022 -14.904
Born effective charge ion 27 direction 1 : 0.246 0.052 0.077
Linear response progress:
Degree of freedom: 80/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.117480426311E+00 -0.11748E+00 0.30912E-02 23049 0.306E-01
RMM: 2 -0.947569496097E-01 0.22723E-01 -0.10322E-02 14368 0.892E-02 0.262E-01
RMM: 3 -0.891126443423E-01 0.56443E-02 -0.27298E-03 14307 0.375E-02 0.136E-01
RMM: 4 -0.846419033655E-01 0.44707E-02 -0.66499E-04 14201 0.187E-02 0.435E-02
RMM: 5 -0.832920994995E-01 0.13498E-02 -0.35763E-05 14372 0.522E-03 0.986E-03
RMM: 6 -0.832993330523E-01 -0.72336E-05 -0.42801E-06 14857 0.168E-03 0.315E-03
first order change of Fermi-energy -2.758300978519257E-002
force on displaced ion 27 direction 2 : -3.012 -70.889 5.247
Born effective charge ion 27 direction 2 : 0.024 0.217 -0.003
Linear response progress:
Degree of freedom: 81/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.764569049146E-01 -0.76457E-01 0.19124E-02 18680 0.245E-01
RMM: 2 -0.735217257477E-01 0.29352E-02 -0.51509E-03 13843 0.568E-02 0.197E-01
RMM: 3 -0.699619067230E-01 0.35598E-02 -0.10882E-03 14147 0.251E-02 0.103E-01
RMM: 4 -0.671120332276E-01 0.28499E-02 -0.37358E-04 13938 0.149E-02 0.268E-02
RMM: 5 -0.670538955444E-01 0.58138E-04 -0.15806E-05 14589 0.380E-03 0.845E-03
RMM: 6 -0.674359646107E-01 -0.38207E-03 -0.21730E-06 14717 0.135E-03 0.311E-03
RMM: 7 -0.676247603440E-01 -0.18880E-03 -0.48142E-07 14569 0.622E-04 0.663E-04
RMM: 8 -0.676398290329E-01 -0.15069E-04 -0.63085E-08 15126 0.184E-04 0.257E-04
RMM: 9 -0.676425295706E-01 -0.27005E-05 -0.11337E-07 15087 0.983E-05 0.115E-04
first order change of Fermi-energy -1.247939114423779E-003
force on displaced ion 27 direction 3 : -14.868 5.233 -19.061
Born effective charge ion 27 direction 3 : 0.072 0.005 -0.071
Linear response progress:
Degree of freedom: 82/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118121522563E+00 -0.11812E+00 0.38399E-02 23673 0.356E-01
RMM: 2 -0.951252069972E-01 0.22996E-01 -0.12749E-02 14019 0.112E-01 0.254E-01
RMM: 3 -0.886115671224E-01 0.65136E-02 -0.34056E-03 14280 0.441E-02 0.128E-01
RMM: 4 -0.849141554829E-01 0.36974E-02 -0.53359E-04 14456 0.195E-02 0.526E-02
RMM: 5 -0.832837995813E-01 0.16304E-02 -0.86239E-06 14519 0.745E-03 0.143E-02
RMM: 6 -0.831357902750E-01 0.14801E-03 0.95537E-05 14839 0.209E-03 0.500E-03
RMM: 7 -0.832252420829E-01 -0.89452E-04 0.10351E-04 14838 0.915E-04 0.163E-03
RMM: 8 -0.832863094362E-01 -0.61067E-04 0.12191E-04 15004 0.409E-04 0.461E-04
RMM: 9 -0.832886581207E-01 -0.23487E-05 0.14269E-04 15568 0.162E-04 0.256E-04
RMM: 10 -0.832894221548E-01 -0.76403E-06 0.15251E-04 15584 0.125E-04 0.130E-04
RMM: 11 -0.832893321893E-01 0.89965E-07 0.16281E-04 16062 0.117E-04 0.696E-05
RMM: 12 -0.832888497197E-01 0.48247E-06 0.16382E-04 16721 0.996E-05 0.383E-05
RMM: 13 -0.832896469054E-01 -0.79719E-06 0.15850E-04 17040 0.922E-05 0.170E-05
RMM: 14 -0.832905590168E-01 -0.91211E-06 0.15195E-04 17317 0.899E-05 0.905E-06
RMM: 15 -0.832903181895E-01 0.24083E-06 0.15385E-04 17430 0.891E-05 0.531E-06
first order change of Fermi-energy -1.675442990746179E-002
force on displaced ion 28 direction 1 : -59.040 6.725 -14.078
Born effective charge ion 28 direction 1 : -0.688 -0.167 -0.207
Linear response progress:
Degree of freedom: 83/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.126955145778E+00 -0.12696E+00 0.15295E-02 23935 0.356E-01
RMM: 2 -0.990052541799E-01 0.27950E-01 -0.12837E-02 13844 0.112E-01 0.274E-01
RMM: 3 -0.914566820647E-01 0.75486E-02 -0.44189E-03 14303 0.487E-02 0.137E-01
RMM: 4 -0.872632046471E-01 0.41935E-02 -0.55381E-04 14400 0.199E-02 0.571E-02
RMM: 5 -0.852430779970E-01 0.20201E-02 -0.77546E-05 14208 0.812E-03 0.126E-02
RMM: 6 -0.851510481741E-01 0.92030E-04 0.71235E-06 14880 0.210E-03 0.532E-03
RMM: 7 -0.852483187726E-01 -0.97271E-04 0.59408E-06 14566 0.101E-03 0.126E-03
RMM: 8 -0.852852819705E-01 -0.36963E-04 0.62799E-06 15150 0.327E-04 0.528E-04
RMM: 9 -0.852826815628E-01 0.26004E-05 0.57858E-06 15145 0.162E-04 0.218E-04
first order change of Fermi-energy -4.322544407038276E-002
force on displaced ion 28 direction 2 : 6.725 -65.721 5.744
Born effective charge ion 28 direction 2 : 0.101 -0.071 0.019
Linear response progress:
Degree of freedom: 84/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.812990252508E-01 -0.81299E-01 -0.19910E-03 19758 0.273E-01
RMM: 2 -0.765781682528E-01 0.47209E-02 -0.56840E-03 14182 0.658E-02 0.205E-01
RMM: 3 -0.722992224468E-01 0.42789E-02 -0.10840E-03 14488 0.267E-02 0.104E-01
RMM: 4 -0.689476534246E-01 0.33516E-02 -0.39974E-04 14085 0.166E-02 0.261E-02
RMM: 5 -0.688214552403E-01 0.12620E-03 -0.72932E-06 14885 0.421E-03 0.929E-03
RMM: 6 -0.691453623265E-01 -0.32391E-03 0.11887E-05 14741 0.138E-03 0.340E-03
RMM: 7 -0.693254579696E-01 -0.18010E-03 0.13614E-05 14768 0.673E-04 0.764E-04
RMM: 8 -0.693432062740E-01 -0.17748E-04 0.14226E-05 15168 0.203E-04 0.272E-04
RMM: 9 -0.693481581903E-01 -0.49519E-05 0.16034E-05 15487 0.984E-05 0.136E-04
first order change of Fermi-energy -4.305271977256275E-003
force on displaced ion 28 direction 3 : -14.078 5.745 -18.117
Born effective charge ion 28 direction 3 : -0.321 -0.043 -0.089
Linear response progress:
Degree of freedom: 85/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122939120737E+00 -0.12294E+00 0.44729E-02 23719 0.363E-01
RMM: 2 -0.978205107379E-01 0.25119E-01 -0.13721E-02 14003 0.115E-01 0.272E-01
RMM: 3 -0.904222585329E-01 0.73983E-02 -0.41855E-03 14350 0.481E-02 0.135E-01
RMM: 4 -0.865228072397E-01 0.38995E-02 -0.53889E-04 14508 0.202E-02 0.577E-02
RMM: 5 -0.845887442999E-01 0.19341E-02 -0.12224E-05 14482 0.819E-03 0.153E-02
RMM: 6 -0.843659417750E-01 0.22280E-03 0.11780E-04 14874 0.220E-03 0.536E-03
RMM: 7 -0.844564277002E-01 -0.90486E-04 0.12919E-04 14734 0.100E-03 0.156E-03
RMM: 8 -0.845055699490E-01 -0.49142E-04 0.14856E-04 15045 0.387E-04 0.516E-04
RMM: 9 -0.845074786209E-01 -0.19087E-05 0.17140E-04 15411 0.173E-04 0.260E-04
RMM: 10 -0.845077489226E-01 -0.27030E-06 0.17917E-04 15700 0.126E-04 0.136E-04
RMM: 11 -0.845064107438E-01 0.13382E-05 0.19147E-04 16031 0.122E-04 0.638E-05
RMM: 12 -0.845052899194E-01 0.11208E-05 0.19229E-04 16895 0.104E-04 0.365E-05
RMM: 13 -0.845052367865E-01 0.53133E-07 0.19271E-04 17128 0.974E-05 0.145E-05
RMM: 14 -0.845070483984E-01 -0.18116E-05 0.17595E-04 17528 0.953E-05 0.763E-06
first order change of Fermi-energy 1.913424802939545E-002
force on displaced ion 29 direction 1 : -64.339 -7.991 -12.086
Born effective charge ion 29 direction 1 : -0.692 0.206 -0.213
Linear response progress:
Degree of freedom: 86/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.122413742797E+00 -0.12241E+00 0.23964E-02 23716 0.349E-01
RMM: 2 -0.969922737138E-01 0.25421E-01 -0.12853E-02 13867 0.109E-01 0.260E-01
RMM: 3 -0.901433920708E-01 0.68489E-02 -0.36985E-03 14301 0.455E-02 0.131E-01
RMM: 4 -0.860739337250E-01 0.40695E-02 -0.57723E-04 14425 0.198E-02 0.525E-02
RMM: 5 -0.843674171544E-01 0.17065E-02 -0.43833E-05 14263 0.720E-03 0.114E-02
RMM: 6 -0.843179675308E-01 0.49450E-04 0.20938E-05 14914 0.199E-03 0.474E-03
RMM: 7 -0.844059112049E-01 -0.87944E-04 0.21616E-05 14643 0.874E-04 0.139E-03
RMM: 8 -0.844519742283E-01 -0.46063E-04 0.26358E-05 14968 0.364E-04 0.501E-04
RMM: 9 -0.844512701559E-01 0.70407E-06 0.24304E-05 15394 0.152E-04 0.247E-04
first order change of Fermi-energy -1.346394287919939E-002
force on displaced ion 29 direction 2 : -7.991 -61.549 0.412
Born effective charge ion 29 direction 2 : 0.014 -0.151 0.028
Linear response progress:
Degree of freedom: 87/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.796231915037E-01 -0.79623E-01 -0.92300E-03 18737 0.266E-01
RMM: 2 -0.753506491789E-01 0.42725E-02 -0.53086E-03 14147 0.617E-02 0.197E-01
RMM: 3 -0.713982048160E-01 0.39524E-02 -0.78047E-04 14107 0.237E-02 0.102E-01
RMM: 4 -0.678600645070E-01 0.35381E-02 -0.46440E-04 13997 0.176E-02 0.203E-02
RMM: 5 -0.681459946188E-01 -0.28593E-03 -0.13107E-05 14854 0.371E-03 0.861E-03
RMM: 6 -0.684871026780E-01 -0.34111E-03 -0.16797E-06 14629 0.130E-03 0.261E-03
RMM: 7 -0.686251474613E-01 -0.13804E-03 -0.18184E-07 14894 0.513E-04 0.639E-04
RMM: 8 -0.686437508129E-01 -0.18603E-04 -0.34188E-08 15154 0.171E-04 0.239E-04
RMM: 9 -0.686463958562E-01 -0.26450E-05 0.69054E-08 15378 0.893E-05 0.123E-04
first order change of Fermi-energy -1.033113156326815E-002
force on displaced ion 29 direction 3 : -12.086 0.412 -16.381
Born effective charge ion 29 direction 3 : -0.144 0.077 -0.067
Linear response progress:
Degree of freedom: 88/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.112412225223E+00 -0.11241E+00 0.89839E-02 22775 0.332E-01
RMM: 2 -0.944850462245E-01 0.17927E-01 -0.11011E-02 14018 0.956E-02 0.266E-01
RMM: 3 -0.870947518042E-01 0.73903E-02 -0.43164E-03 14378 0.467E-02 0.131E-01
RMM: 4 -0.830615087338E-01 0.40332E-02 -0.56718E-04 14501 0.188E-02 0.539E-02
RMM: 5 -0.811997988165E-01 0.18617E-02 -0.82980E-05 14286 0.757E-03 0.115E-02
RMM: 6 -0.811835124009E-01 0.16286E-04 -0.47175E-06 14910 0.199E-03 0.516E-03
RMM: 7 -0.813105298076E-01 -0.12702E-03 -0.74072E-07 14526 0.886E-04 0.124E-03
RMM: 8 -0.813573825879E-01 -0.46853E-04 -0.91441E-08 15042 0.302E-04 0.457E-04
RMM: 9 -0.813542020566E-01 0.31805E-05 -0.19741E-07 15036 0.139E-04 0.197E-04
first order change of Fermi-energy 3.930964417320215E-003
force on displaced ion 30 direction 1 : -55.708 -3.567 -12.439
Born effective charge ion 30 direction 1 : 0.245 0.063 0.092
Linear response progress:
Degree of freedom: 89/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.116612812942E+00 -0.11661E+00 0.31932E-02 22869 0.307E-01
RMM: 2 -0.942456982449E-01 0.22367E-01 -0.10209E-02 14264 0.885E-02 0.258E-01
RMM: 3 -0.887534053828E-01 0.54923E-02 -0.25769E-03 14277 0.370E-02 0.134E-01
RMM: 4 -0.843143879091E-01 0.44390E-02 -0.63152E-04 14244 0.186E-02 0.426E-02
RMM: 5 -0.829812552526E-01 0.13331E-02 -0.31045E-05 14397 0.507E-03 0.974E-03
RMM: 6 -0.829897532965E-01 -0.84980E-05 -0.26110E-06 14874 0.161E-03 0.300E-03
first order change of Fermi-energy 1.129956548105993E-002
force on displaced ion 30 direction 2 : -3.582 -69.481 5.016
Born effective charge ion 30 direction 2 : -0.028 0.189 -0.057
Linear response progress:
Degree of freedom: 90/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.756982665209E-01 -0.75698E-01 0.96846E-03 18453 0.245E-01
RMM: 2 -0.726645291023E-01 0.30337E-02 -0.47444E-03 13801 0.555E-02 0.193E-01
RMM: 3 -0.691228515366E-01 0.35417E-02 -0.94506E-04 14321 0.235E-02 0.101E-01
RMM: 4 -0.661751070229E-01 0.29477E-02 -0.37519E-04 13903 0.148E-02 0.240E-02
RMM: 5 -0.662487712889E-01 -0.73664E-04 -0.13028E-05 14782 0.348E-03 0.829E-03
RMM: 6 -0.666426720967E-01 -0.39390E-03 -0.19660E-06 14685 0.127E-03 0.289E-03
RMM: 7 -0.668136386091E-01 -0.17097E-03 -0.41468E-07 14602 0.559E-04 0.612E-04
RMM: 8 -0.668254280012E-01 -0.11789E-04 -0.48139E-08 15102 0.179E-04 0.228E-04
RMM: 9 -0.668291495395E-01 -0.37215E-05 -0.60150E-08 15237 0.991E-05 0.107E-04
first order change of Fermi-energy -1.435992516988227E-002
force on displaced ion 30 direction 3 : -12.439 5.003 -17.225
Born effective charge ion 30 direction 3 : 0.154 -0.035 -0.039
Linear response progress:
Degree of freedom: 91/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.106071332965E+00 -0.10607E+00 0.86289E-02 23230 0.383E-01
RMM: 2 -0.820935353700E-01 0.23978E-01 -0.14139E-02 14054 0.114E-01 0.213E-01
RMM: 3 -0.809711311888E-01 0.11224E-02 -0.15154E-03 14444 0.341E-02 0.119E-01
RMM: 4 -0.801821240438E-01 0.78901E-03 0.42530E-04 14705 0.147E-02 0.546E-02
RMM: 5 -0.795483749246E-01 0.63375E-03 0.12557E-03 14336 0.732E-03 0.131E-02
RMM: 6 -0.795525363806E-01 -0.41615E-05 0.17079E-03 15028 0.227E-03 0.499E-03
RMM: 7 -0.796497834897E-01 -0.97247E-04 0.19822E-03 14869 0.106E-03 0.219E-03
RMM: 8 -0.796852903661E-01 -0.35507E-04 0.22614E-03 14895 0.685E-04 0.889E-04
RMM: 9 -0.796789052516E-01 0.63851E-05 0.24042E-03 15350 0.339E-04 0.529E-04
RMM: 10 -0.796607691470E-01 0.18136E-04 0.25474E-03 15353 0.310E-04 0.204E-04
RMM: 11 -0.796585646370E-01 0.22045E-05 0.25723E-03 15971 0.177E-04 0.115E-04
RMM: 12 -0.796608446171E-01 -0.22800E-05 0.25659E-03 16169 0.151E-04 0.507E-05
RMM: 13 -0.796638326722E-01 -0.29881E-05 0.25375E-03 16774 0.137E-04 0.317E-05
RMM: 14 -0.796698859485E-01 -0.60533E-05 0.24721E-03 17135 0.135E-04 0.168E-05
RMM: 15 -0.796700719484E-01 -0.18600E-06 0.24610E-03 17583 0.132E-04 0.906E-06
first order change of Fermi-energy 3.886777491439730E-002
force on displaced ion 31 direction 1 : -45.681 14.303 -5.715
Born effective charge ion 31 direction 1 : 1.880 0.082 0.505
Linear response progress:
Degree of freedom: 92/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.160952850822E+00 -0.16095E+00 -0.47308E-02 23766 0.485E-01
RMM: 2 -0.962098041528E-01 0.64743E-01 -0.19092E-02 13822 0.129E-01 0.345E-01
RMM: 3 -0.923149875796E-01 0.38948E-02 -0.28697E-03 13897 0.424E-02 0.187E-01
RMM: 4 -0.879987752066E-01 0.43162E-02 -0.51836E-03 14427 0.246E-02 0.545E-02
RMM: 5 -0.868333392615E-01 0.11654E-02 -0.55232E-03 14593 0.962E-03 0.172E-02
RMM: 6 -0.869450094933E-01 -0.11167E-03 -0.54444E-03 14792 0.327E-03 0.800E-03
RMM: 7 -0.870446085265E-01 -0.99599E-04 -0.56541E-03 14641 0.225E-03 0.302E-03
RMM: 8 -0.870377463997E-01 0.68621E-05 -0.58684E-03 15108 0.106E-03 0.163E-03
RMM: 9 -0.870240852946E-01 0.13661E-04 -0.60074E-03 15160 0.730E-04 0.987E-04
RMM: 10 -0.870141769156E-01 0.99084E-05 -0.60189E-03 15545 0.537E-04 0.502E-04
RMM: 11 -0.870137051852E-01 0.47173E-06 -0.59680E-03 15762 0.340E-04 0.213E-04
RMM: 12 -0.870180454672E-01 -0.43403E-05 -0.59633E-03 16341 0.218E-04 0.115E-04
RMM: 13 -0.870199826191E-01 -0.19372E-05 -0.59461E-03 16628 0.192E-04 0.592E-05
RMM: 14 -0.870205508803E-01 -0.56826E-06 -0.59522E-03 17407 0.177E-04 0.292E-05
RMM: 15 -0.870199071938E-01 0.64369E-06 -0.59587E-03 17811 0.172E-04 0.147E-05
RMM: 16 -0.870203612312E-01 -0.45404E-06 -0.59540E-03 18060 0.169E-04 0.766E-06
first order change of Fermi-energy 5.682163819883401E-002
force on displaced ion 31 direction 2 : 14.320 -87.133 2.614
Born effective charge ion 31 direction 2 : 0.572 1.851 0.087
Linear response progress:
Degree of freedom: 93/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.682590855361E-01 -0.68259E-01 0.18407E-02 18969 0.284E-01
RMM: 2 -0.639456098636E-01 0.43135E-02 -0.58297E-03 14207 0.658E-02 0.176E-01
RMM: 3 -0.640331561737E-01 -0.87546E-04 -0.29163E-04 14159 0.166E-02 0.102E-01
RMM: 4 -0.635614167361E-01 0.47174E-03 -0.14407E-04 14142 0.124E-02 0.141E-02
RMM: 5 -0.639669266890E-01 -0.40551E-03 -0.13445E-06 14969 0.252E-03 0.671E-03
RMM: 6 -0.643682908915E-01 -0.40136E-03 0.77449E-06 14798 0.135E-03 0.226E-03
RMM: 7 -0.645097186655E-01 -0.14143E-03 0.12589E-05 14989 0.600E-04 0.845E-04
RMM: 8 -0.645102682503E-01 -0.54958E-06 0.15027E-05 15174 0.270E-04 0.433E-04
first order change of Fermi-energy 8.550743755408874E-003
force on displaced ion 31 direction 3 : -5.715 2.614 -19.047
Born effective charge ion 31 direction 3 : 0.252 0.024 0.497
Linear response progress:
Degree of freedom: 94/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.113121289723E+00 -0.11312E+00 0.59505E-02 24340 0.395E-01
RMM: 2 -0.849376525067E-01 0.28184E-01 -0.13475E-02 14119 0.116E-01 0.232E-01
RMM: 3 -0.834190955817E-01 0.15186E-02 -0.16924E-03 14251 0.357E-02 0.129E-01
RMM: 4 -0.822083175643E-01 0.12108E-02 -0.12802E-04 14600 0.150E-02 0.569E-02
RMM: 5 -0.813780266691E-01 0.83029E-03 0.22942E-04 14383 0.821E-03 0.122E-02
RMM: 6 -0.814043557449E-01 -0.26329E-04 0.41851E-04 15066 0.209E-03 0.531E-03
RMM: 7 -0.815201196307E-01 -0.11576E-03 0.51032E-04 14824 0.113E-03 0.219E-03
RMM: 8 -0.815630649206E-01 -0.42945E-04 0.57348E-04 14974 0.651E-04 0.903E-04
RMM: 9 -0.815628148209E-01 0.25010E-06 0.60009E-04 15317 0.337E-04 0.492E-04
RMM: 10 -0.815556867228E-01 0.71281E-05 0.62694E-04 15402 0.287E-04 0.206E-04
RMM: 11 -0.815543991805E-01 0.12875E-05 0.63041E-04 16066 0.170E-04 0.112E-04
RMM: 12 -0.815550556483E-01 -0.65647E-06 0.63911E-04 16300 0.146E-04 0.465E-05
RMM: 13 -0.815556803421E-01 -0.62469E-06 0.63399E-04 16992 0.131E-04 0.284E-05
RMM: 14 -0.815557841890E-01 -0.10385E-06 0.64018E-04 17248 0.129E-04 0.143E-05
RMM: 15 -0.815572163673E-01 -0.14322E-05 0.62555E-04 17732 0.126E-04 0.765E-06
first order change of Fermi-energy 4.719503201597863E-002
force on displaced ion 32 direction 1 : -53.547 -19.955 -9.167
Born effective charge ion 32 direction 1 : 1.729 0.057 0.421
Linear response progress:
Degree of freedom: 95/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.143717618456E+00 -0.14372E+00 0.81780E-02 23779 0.486E-01
RMM: 2 -0.935991841344E-01 0.50118E-01 -0.17855E-02 13845 0.130E-01 0.328E-01
RMM: 3 -0.898946148845E-01 0.37046E-02 -0.11080E-03 14088 0.395E-02 0.179E-01
RMM: 4 -0.853533708889E-01 0.45412E-02 0.22587E-03 14449 0.260E-02 0.475E-02
RMM: 5 -0.843265422760E-01 0.10268E-02 0.34949E-03 14694 0.871E-03 0.168E-02
RMM: 6 -0.844254214481E-01 -0.98879E-04 0.38217E-03 14823 0.331E-03 0.720E-03
RMM: 7 -0.844783461036E-01 -0.52925E-04 0.41811E-03 14691 0.188E-03 0.262E-03
RMM: 8 -0.844355571369E-01 0.42789E-04 0.45206E-03 15034 0.100E-03 0.120E-03
RMM: 9 -0.844017942615E-01 0.33763E-04 0.47254E-03 15286 0.503E-04 0.654E-04
RMM: 10 -0.843766460442E-01 0.25148E-04 0.48724E-03 15416 0.376E-04 0.362E-04
RMM: 11 -0.843674300478E-01 0.92160E-05 0.49352E-03 15890 0.280E-04 0.145E-04
RMM: 12 -0.843680714918E-01 -0.64144E-06 0.49776E-03 16577 0.189E-04 0.781E-05
RMM: 13 -0.843687608340E-01 -0.68934E-06 0.49704E-03 16854 0.173E-04 0.406E-05
RMM: 14 -0.843708333979E-01 -0.20726E-05 0.49335E-03 17406 0.166E-04 0.243E-05
RMM: 15 -0.843745382823E-01 -0.37049E-05 0.48758E-03 17874 0.163E-04 0.127E-05
first order change of Fermi-energy -4.347512277835808E-002
force on displaced ion 32 direction 2 : -19.972 -78.617 -5.528
Born effective charge ion 32 direction 2 : -0.295 1.407 -0.235
Linear response progress:
Degree of freedom: 96/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.693645433453E-01 -0.69365E-01 0.26738E-02 19554 0.291E-01
RMM: 2 -0.649148732176E-01 0.44497E-02 -0.57833E-03 14218 0.676E-02 0.180E-01
RMM: 3 -0.649204023042E-01 -0.55291E-05 -0.30509E-04 14592 0.178E-02 0.103E-01
RMM: 4 -0.643389449190E-01 0.58146E-03 -0.31282E-05 14346 0.123E-02 0.193E-02
RMM: 5 -0.645917510536E-01 -0.25281E-03 0.14503E-04 14972 0.320E-03 0.753E-03
RMM: 6 -0.650043773078E-01 -0.41263E-03 0.18796E-04 14919 0.146E-03 0.275E-03
RMM: 7 -0.651782207549E-01 -0.17384E-03 0.20941E-04 14965 0.747E-04 0.944E-04
RMM: 8 -0.651902684196E-01 -0.12048E-04 0.22002E-04 15303 0.295E-04 0.552E-04
RMM: 9 -0.651854335371E-01 0.48349E-05 0.22210E-04 15219 0.240E-04 0.241E-04
RMM: 10 -0.651776124642E-01 0.78211E-05 0.22657E-04 15658 0.172E-04 0.123E-04
RMM: 11 -0.651748960581E-01 0.27164E-05 0.22722E-04 16148 0.115E-04 0.591E-05
RMM: 12 -0.651747856563E-01 0.11040E-06 0.22715E-04 16613 0.986E-05 0.279E-05
RMM: 13 -0.651746486001E-01 0.13706E-06 0.22829E-04 16863 0.952E-05 0.142E-05
RMM: 14 -0.651747418897E-01 -0.93290E-07 0.22851E-04 17192 0.933E-05 0.801E-06
first order change of Fermi-energy 2.230982319152419E-002
force on displaced ion 32 direction 3 : -9.168 -5.522 -20.026
Born effective charge ion 32 direction 3 : 0.391 0.084 0.664
Linear response progress:
Degree of freedom: 97/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114093725044E+00 -0.11409E+00 0.79684E-02 24051 0.412E-01
RMM: 2 -0.871146433087E-01 0.26979E-01 -0.13814E-02 14198 0.129E-01 0.260E-01
RMM: 3 -0.821600582651E-01 0.49546E-02 -0.25374E-03 14365 0.432E-02 0.135E-01
RMM: 4 -0.783919431963E-01 0.37681E-02 -0.58026E-04 14426 0.211E-02 0.460E-02
RMM: 5 -0.771751388181E-01 0.12168E-02 -0.60774E-05 14588 0.700E-03 0.116E-02
RMM: 6 -0.773128676211E-01 -0.13773E-03 -0.69314E-06 14913 0.212E-03 0.514E-03
RMM: 7 -0.774631299832E-01 -0.15026E-03 -0.22835E-06 14475 0.118E-03 0.167E-03
RMM: 8 -0.774923618034E-01 -0.29232E-04 -0.11758E-06 15091 0.507E-04 0.722E-04
RMM: 9 -0.774824028671E-01 0.99589E-05 -0.34364E-10 15225 0.287E-04 0.339E-04
first order change of Fermi-energy 5.373085765562058E-002
force on displaced ion 33 direction 1 : -56.732 -3.801 -7.684
Born effective charge ion 33 direction 1 : 0.929 -0.035 0.261
Linear response progress:
Degree of freedom: 98/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119983637284E+00 -0.11998E+00 0.51884E-02 22956 0.384E-01
RMM: 2 -0.972211227774E-01 0.22763E-01 -0.11873E-02 13924 0.116E-01 0.260E-01
RMM: 3 -0.906994991441E-01 0.65216E-02 -0.39082E-03 14197 0.490E-02 0.130E-01
RMM: 4 -0.871360715212E-01 0.35634E-02 -0.40813E-04 14313 0.185E-02 0.556E-02
RMM: 5 -0.851275389661E-01 0.20085E-02 -0.69791E-05 13872 0.788E-03 0.868E-03
RMM: 6 -0.851820975799E-01 -0.54559E-04 -0.30459E-06 14777 0.181E-03 0.374E-03
RMM: 7 -0.852779985659E-01 -0.95901E-04 -0.74663E-07 14629 0.861E-04 0.966E-04
RMM: 8 -0.853045119316E-01 -0.26513E-04 -0.65759E-08 15094 0.261E-04 0.450E-04
RMM: 9 -0.853039470471E-01 0.56488E-06 -0.26467E-08 14956 0.164E-04 0.128E-04
first order change of Fermi-energy -5.070556971600304E-002
force on displaced ion 33 direction 2 : -3.800 -59.779 14.603
Born effective charge ion 33 direction 2 : -0.137 -0.043 -0.082
Linear response progress:
Degree of freedom: 99/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.834943809405E-01 -0.83494E-01 0.23221E-02 20392 0.299E-01
RMM: 2 -0.786045525149E-01 0.48898E-02 -0.73103E-03 14149 0.752E-02 0.172E-01
RMM: 3 -0.752667333201E-01 0.33378E-02 -0.85962E-04 14518 0.247E-02 0.916E-02
RMM: 4 -0.723400458706E-01 0.29267E-02 -0.28287E-04 14161 0.142E-02 0.236E-02
RMM: 5 -0.720059988633E-01 0.33405E-03 -0.29497E-05 14890 0.366E-03 0.693E-03
RMM: 6 -0.722993282588E-01 -0.29333E-03 -0.90068E-06 14775 0.127E-03 0.219E-03
RMM: 7 -0.723919016382E-01 -0.92573E-04 -0.64421E-06 14891 0.490E-04 0.635E-04
RMM: 8 -0.723963071675E-01 -0.44055E-05 -0.55023E-06 15166 0.181E-04 0.277E-04
first order change of Fermi-energy -1.014593144790243E-002
force on displaced ion 33 direction 3 : -7.683 14.606 -20.762
Born effective charge ion 33 direction 3 : 0.084 -0.018 0.045
Linear response progress:
Degree of freedom: 100/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.121781365510E+00 -0.12178E+00 0.29779E-02 23242 0.377E-01
RMM: 2 -0.966237934775E-01 0.25158E-01 -0.11431E-02 13671 0.109E-01 0.270E-01
RMM: 3 -0.890059579382E-01 0.76178E-02 -0.40433E-03 14119 0.492E-02 0.135E-01
RMM: 4 -0.842850326189E-01 0.47209E-02 -0.65769E-04 14205 0.219E-02 0.510E-02
RMM: 5 -0.824307448449E-01 0.18543E-02 -0.61652E-05 14236 0.759E-03 0.100E-02
RMM: 6 -0.824653453521E-01 -0.34601E-04 0.83304E-06 14898 0.172E-03 0.404E-03
RMM: 7 -0.825655769340E-01 -0.10023E-03 0.10091E-05 14476 0.848E-04 0.108E-03
RMM: 8 -0.825911090237E-01 -0.25532E-04 0.94630E-06 15248 0.287E-04 0.467E-04
RMM: 9 -0.825895934273E-01 0.15156E-05 -0.12159E-04 15130 0.169E-04 0.162E-04
RMM: 10 -0.825906693190E-01 -0.10759E-05 -0.13164E-04 15957 0.125E-04 0.741E-05
RMM: 11 -0.825887958170E-01 0.18735E-05 -0.12346E-04 16426 0.115E-04 0.395E-05
RMM: 12 -0.825883772872E-01 0.41853E-06 -0.13132E-04 16798 0.110E-04 0.243E-05
RMM: 13 -0.825886045690E-01 -0.22728E-06 -0.13326E-04 17294 0.109E-04 0.121E-05
first order change of Fermi-energy 2.801118500672661E-003
force on displaced ion 34 direction 1 : -60.907 -1.538 -12.206
Born effective charge ion 34 direction 1 : 0.147 0.071 0.070
Linear response progress:
Degree of freedom: 101/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.111942336940E+00 -0.11194E+00 0.32569E-02 22229 0.354E-01
RMM: 2 -0.922118481156E-01 0.19730E-01 -0.96762E-03 14028 0.964E-02 0.245E-01
RMM: 3 -0.865020431657E-01 0.57098E-02 -0.23463E-03 14285 0.388E-02 0.126E-01
RMM: 4 -0.817451754392E-01 0.47569E-02 -0.81624E-04 14238 0.216E-02 0.360E-02
RMM: 5 -0.808637312364E-01 0.88144E-03 -0.59488E-05 14554 0.529E-03 0.899E-03
RMM: 6 -0.809066913197E-01 -0.42960E-04 -0.39669E-05 14863 0.146E-03 0.304E-03
RMM: 7 -0.809987033125E-01 -0.92012E-04 -0.25862E-05 14779 0.676E-04 0.111E-03
RMM: 8 -0.810235296400E-01 -0.24826E-04 -0.30883E-05 15010 0.295E-04 0.452E-04
RMM: 9 -0.810254299886E-01 -0.19003E-05 -0.32206E-05 15367 0.160E-04 0.194E-04
first order change of Fermi-energy -2.300933412909822E-002
force on displaced ion 34 direction 2 : -1.540 -60.878 18.800
Born effective charge ion 34 direction 2 : 0.215 -0.094 -0.008
Linear response progress:
Degree of freedom: 102/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.830160777342E-01 -0.83016E-01 0.61498E-03 18913 0.285E-01
RMM: 2 -0.771784346029E-01 0.58376E-02 -0.62048E-03 13779 0.647E-02 0.194E-01
RMM: 3 -0.732392106089E-01 0.39392E-02 -0.10067E-03 14350 0.258E-02 0.102E-01
RMM: 4 -0.696802454444E-01 0.35590E-02 -0.48013E-04 13896 0.175E-02 0.222E-02
RMM: 5 -0.697105222569E-01 -0.30277E-04 -0.15247E-05 14766 0.382E-03 0.839E-03
RMM: 6 -0.700670498890E-01 -0.35653E-03 -0.28563E-06 14782 0.143E-03 0.260E-03
RMM: 7 -0.701842746293E-01 -0.11722E-03 -0.38306E-07 14920 0.510E-04 0.797E-04
RMM: 8 -0.702032070019E-01 -0.18932E-04 -0.18842E-07 15137 0.220E-04 0.245E-04
RMM: 9 -0.702102440169E-01 -0.70370E-05 -0.12913E-05 15686 0.116E-04 0.124E-04
first order change of Fermi-energy 1.730468241833982E-002
force on displaced ion 34 direction 3 : -12.205 18.801 -24.019
Born effective charge ion 34 direction 3 : 0.162 -0.020 -0.146
Linear response progress:
Degree of freedom: 103/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.119510338093E+00 -0.11951E+00 0.25123E-02 23160 0.366E-01
RMM: 2 -0.958758106676E-01 0.23635E-01 -0.10902E-02 13796 0.105E-01 0.268E-01
RMM: 3 -0.886232732130E-01 0.72525E-02 -0.39323E-03 14326 0.482E-02 0.131E-01
RMM: 4 -0.842394626214E-01 0.43838E-02 -0.50548E-04 14278 0.207E-02 0.503E-02
RMM: 5 -0.824193695628E-01 0.18201E-02 0.20518E-04 14241 0.745E-03 0.976E-03
RMM: 6 -0.824659380996E-01 -0.46569E-04 0.40578E-04 14917 0.176E-03 0.344E-03
RMM: 7 -0.825744001429E-01 -0.10846E-03 0.42771E-04 14594 0.800E-04 0.959E-04
RMM: 8 -0.825893064193E-01 -0.14906E-04 0.47164E-04 15148 0.291E-04 0.452E-04
RMM: 9 -0.825945948001E-01 -0.52884E-05 0.64404E-04 15502 0.187E-04 0.212E-04
RMM: 10 -0.825938671736E-01 0.72763E-06 0.65436E-04 15990 0.149E-04 0.105E-04
RMM: 11 -0.825930920479E-01 0.77513E-06 0.65520E-04 16450 0.138E-04 0.617E-05
RMM: 12 -0.825934468910E-01 -0.35484E-06 0.65157E-04 16978 0.121E-04 0.375E-05
RMM: 13 -0.826046283982E-01 -0.11182E-04 0.54014E-04 17275 0.117E-04 0.164E-05
RMM: 14 -0.825927995225E-01 0.11829E-04 0.66100E-04 17522 0.114E-04 0.913E-06
first order change of Fermi-energy -7.384904263563197E-003
force on displaced ion 35 direction 1 : -62.574 -7.710 -11.626
Born effective charge ion 35 direction 1 : -0.610 -0.064 -0.160
Linear response progress:
Degree of freedom: 104/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114240914596E+00 -0.11424E+00 0.35511E-02 22797 0.363E-01
RMM: 2 -0.934824240621E-01 0.20758E-01 -0.10526E-02 13953 0.102E-01 0.258E-01
RMM: 3 -0.868694536140E-01 0.66130E-02 -0.30657E-03 14256 0.437E-02 0.128E-01
RMM: 4 -0.823326138670E-01 0.45368E-02 -0.67328E-04 14357 0.207E-02 0.440E-02
RMM: 5 -0.809345173052E-01 0.13981E-02 -0.54115E-05 14376 0.649E-03 0.893E-03
RMM: 6 -0.809718856164E-01 -0.37368E-04 -0.29429E-06 14910 0.156E-03 0.324E-03
RMM: 7 -0.810701222383E-01 -0.98237E-04 -0.17513E-06 14772 0.784E-04 0.107E-03
RMM: 8 -0.810879328255E-01 -0.17811E-04 -0.17786E-06 15170 0.294E-04 0.505E-04
RMM: 9 -0.810894487210E-01 -0.15159E-05 -0.73243E-06 15406 0.185E-04 0.219E-04
first order change of Fermi-energy -1.768735308704805E-003
force on displaced ion 35 direction 2 : -7.710 -60.490 16.496
Born effective charge ion 35 direction 2 : 0.587 -0.003 0.148
Linear response progress:
Degree of freedom: 105/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.847169817037E-01 -0.84717E-01 0.19694E-02 19943 0.291E-01
RMM: 2 -0.795057093314E-01 0.52113E-02 -0.64380E-03 13772 0.701E-02 0.197E-01
RMM: 3 -0.747647789075E-01 0.47409E-02 -0.14571E-03 14250 0.304E-02 0.100E-01
RMM: 4 -0.712778742945E-01 0.34869E-02 -0.42512E-04 14102 0.170E-02 0.288E-02
RMM: 5 -0.708412208839E-01 0.43665E-03 -0.21968E-05 14660 0.454E-03 0.800E-03
RMM: 6 -0.711802065591E-01 -0.33899E-03 0.50652E-07 14839 0.130E-03 0.221E-03
RMM: 7 -0.712973805598E-01 -0.11717E-03 0.18967E-06 14903 0.481E-04 0.573E-04
RMM: 8 -0.713068453002E-01 -0.94647E-05 0.14114E-06 15515 0.176E-04 0.292E-04
first order change of Fermi-energy 1.297421026366097E-002
force on displaced ion 35 direction 3 : -11.626 16.498 -22.395
Born effective charge ion 35 direction 3 : -0.276 -0.106 -0.291
Linear response progress:
Degree of freedom: 106/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110561269029E+00 -0.11056E+00 0.89886E-02 24439 0.422E-01
RMM: 2 -0.117479124649E+00 -0.69179E-02 0.67725E-02 14181 0.119E-01 0.244E-01
RMM: 3 -0.107604336224E+00 0.98748E-02 0.24280E-01 14393 0.359E-02 0.137E-01
RMM: 4 -0.964816246195E-01 0.11123E-01 0.32736E-01 14368 0.220E-02 0.391E-02
RMM: 5 -0.961462984205E-01 0.33533E-03 0.34634E-01 14864 0.697E-03 0.129E-02
RMM: 6 -0.962725248831E-01 -0.12623E-03 0.35559E-01 14783 0.303E-03 0.450E-03
RMM: 7 -0.965476607568E-01 -0.27514E-03 0.35686E-01 14918 0.154E-03 0.204E-03
RMM: 8 -0.966921035763E-01 -0.14444E-03 0.35835E-01 15138 0.913E-04 0.106E-03
RMM: 9 -0.966747389984E-01 0.17365E-04 0.35953E-01 15514 0.674E-04 0.593E-04
RMM: 10 -0.966956205941E-01 -0.20882E-04 0.35964E-01 15765 0.512E-04 0.301E-04
RMM: 11 -0.966637339394E-01 0.31887E-04 0.36048E-01 16270 0.399E-04 0.139E-04
RMM: 12 -0.973725727300E-01 -0.70884E-03 0.35290E-01 17042 0.345E-04 0.744E-05
RMM: 13 -0.974906958860E-01 -0.11812E-03 0.35411E-01 17431 0.333E-04 0.394E-05
RMM: 14 -0.980526689949E-01 -0.56197E-03 0.34539E-01 17952 0.325E-04 0.211E-05
first order change of Fermi-energy -7.593149639206764E-003
force on displaced ion 36 direction 1 : -55.094 -5.403 -11.657
Born effective charge ion 36 direction 1 : 2.793 0.406 0.955
Linear response progress:
Degree of freedom: 107/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.124275391334E+00 -0.12428E+00 0.27597E-02 23333 0.391E-01
RMM: 2 -0.964672628547E-01 0.27808E-01 -0.13515E-02 13612 0.122E-01 0.273E-01
RMM: 3 -0.907063430784E-01 0.57609E-02 -0.39175E-03 13893 0.495E-02 0.137E-01
RMM: 4 -0.873677226832E-01 0.33386E-02 -0.40619E-04 14231 0.185E-02 0.585E-02
RMM: 5 -0.854000133945E-01 0.19677E-02 -0.64438E-05 13940 0.786E-03 0.834E-03
RMM: 6 -0.854631375808E-01 -0.63124E-04 0.12855E-05 14845 0.174E-03 0.309E-03
RMM: 7 -0.855385252485E-01 -0.75388E-04 -0.53095E-06 14735 0.765E-04 0.938E-04
RMM: 8 -0.855472243961E-01 -0.86991E-05 -0.29836E-06 15165 0.250E-04 0.494E-04
first order change of Fermi-energy -1.901146606967385E-002
force on displaced ion 36 direction 2 : -5.408 -61.862 14.001
Born effective charge ion 36 direction 2 : -0.232 0.125 -0.179
Linear response progress:
Degree of freedom: 108/708
N E dE d eps ncg rms rms(c)
RMM: 1 -0.832070417967E-01 -0.83207E-01 0.34287E-02 21622 0.318E-01
RMM: 2 -0.814902095313E-01 0.17168E-02 -0.28830E-03 14230 0.807E-02 0.190E-01
RMM: 3 -0.795324570502E-01 0.19578E-02 0.85994E-03 14472 0.254E-02 0.103E-01
RMM: 4 -0.765526504311E-01 0.29798E-02 0.16847E-02 14312 0.151E-02 0.253E-02
RMM: 5 -0.757880974320E-01 0.76455E-03 0.24904E-02 14831 0.386E-03 0.727E-03
RMM: 6 -0.762063606213E-01 -0.41826E-03 0.25053E-02 14938 0.156E-03 0.182E-03